Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_n-octanol.com Output=isavuconazole_2113413_APF_opt_n-octanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4144.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= 4146. 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=n-octanol) ---------------------------------------------------------------------- 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=25,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=25/2; 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=25,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=25/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18901 5.34016 7.72551 F -0.30099 7.42044 1.42743 F 2.95265 10.18492 4.81534 O 2.70563 5.93347 5.04388 H 1.74877 5.77408 5.03579 N 5.14042 6.08949 1.60211 N 4.92205 8.14738 2.52528 N 4.7446 7.18423 3.45813 N 1.88509 7.7096 8.75979 N -0.10638 9.17712 15.95165 C 5.15572 7.43871 1.43646 C 4.87395 5.96772 2.88576 C 4.41821 7.52992 4.81622 C 2.91912 7.32717 5.14291 C 2.02224 8.11481 4.12104 C 1.22054 7.41296 3.21484 C 0.46447 8.11159 2.28337 C 0.42397 9.51083 2.27952 C 1.25578 10.15532 3.157 C 2.06354 9.50822 4.04328 C 2.56859 7.84172 6.48057 C 2.20799 7.11524 7.60628 C 1.74365 5.48672 9.35997 C 1.63528 6.82342 9.74115 C 1.2657 7.30499 11.08197 C 1.10451 6.42942 12.16422 C 0.75176 6.90652 13.41672 C 0.55411 8.28053 13.6104 C 0.71695 9.16461 12.53487 C 1.0696 8.67795 11.28621 C 0.18989 8.77614 14.90166 H 5.35161 7.91451 0.48484 H 4.76447 5.04595 3.43963 H 1.22654 6.33038 3.16233 H -0.303 10.02241 1.65074 H 2.57439 8.91811 6.61559 H 1.57176 4.60482 9.96229 H 1.26262 5.36249 12.03866 H 0.63011 6.22322 14.25102 H 0.56475 10.22848 12.68661 H 1.19842 9.35422 10.44797 H 4.6914 8.57416 4.96009 H 4.99552 6.90182 5.50191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7792 estimate D2E/DX2 ! ! R2 R(1,23) 1.7004 estimate D2E/DX2 ! ! R3 R(2,17) 1.3402 estimate D2E/DX2 ! ! R4 R(3,20) 1.3581 estimate D2E/DX2 ! ! R5 R(4,5) 0.9701 estimate D2E/DX2 ! ! R6 R(4,14) 1.4134 estimate D2E/DX2 ! ! R7 R(6,11) 1.3594 estimate D2E/DX2 ! ! R8 R(6,12) 1.3167 estimate D2E/DX2 ! ! R9 R(7,8) 1.3525 estimate D2E/DX2 ! ! R10 R(7,11) 1.32 estimate D2E/DX2 ! ! R11 R(8,12) 1.3506 estimate D2E/DX2 ! ! R12 R(8,13) 1.4389 estimate D2E/DX2 ! ! R13 R(9,22) 1.3372 estimate D2E/DX2 ! ! R14 R(9,24) 1.3457 estimate D2E/DX2 ! ! R15 R(10,31) 1.1623 estimate D2E/DX2 ! ! R16 R(11,32) 1.0818 estimate D2E/DX2 ! ! R17 R(12,33) 1.0809 estimate D2E/DX2 ! ! R18 R(13,14) 1.5476 estimate D2E/DX2 ! ! R19 R(13,42) 1.0889 estimate D2E/DX2 ! ! R20 R(13,43) 1.0945 estimate D2E/DX2 ! ! R21 R(14,15) 1.5713 estimate D2E/DX2 ! ! R22 R(14,21) 1.4754 estimate D2E/DX2 ! ! R23 R(15,16) 1.3988 estimate D2E/DX2 ! ! R24 R(15,20) 1.3962 estimate D2E/DX2 ! ! R25 R(16,17) 1.3883 estimate D2E/DX2 ! ! R26 R(16,34) 1.0839 estimate D2E/DX2 ! ! R27 R(17,18) 1.3998 estimate D2E/DX2 ! ! R28 R(18,19) 1.3701 estimate D2E/DX2 ! ! R29 R(18,35) 1.0888 estimate D2E/DX2 ! ! R30 R(19,20) 1.3626 estimate D2E/DX2 ! ! R31 R(21,22) 1.3875 estimate D2E/DX2 ! ! R32 R(21,36) 1.0848 estimate D2E/DX2 ! ! R33 R(23,24) 1.3942 estimate D2E/DX2 ! ! R34 R(23,37) 1.0817 estimate D2E/DX2 ! ! R35 R(24,25) 1.4718 estimate D2E/DX2 ! ! R36 R(25,26) 1.4014 estimate D2E/DX2 ! ! R37 R(25,30) 1.4019 estimate D2E/DX2 ! ! R38 R(26,27) 1.3859 estimate D2E/DX2 ! ! R39 R(26,38) 1.0859 estimate D2E/DX2 ! ! R40 R(27,28) 1.4016 estimate D2E/DX2 ! ! R41 R(27,39) 1.0852 estimate D2E/DX2 ! ! R42 R(28,29) 1.4017 estimate D2E/DX2 ! ! R43 R(28,31) 1.4303 estimate D2E/DX2 ! ! R44 R(29,30) 1.3858 estimate D2E/DX2 ! ! R45 R(29,40) 1.0854 estimate D2E/DX2 ! ! R46 R(30,41) 1.0847 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.9236 estimate D2E/DX2 ! ! A2 A(5,4,14) 108.155 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.2904 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.1122 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.6667 estimate D2E/DX2 ! ! A6 A(7,8,13) 120.6404 estimate D2E/DX2 ! ! A7 A(12,8,13) 129.6489 estimate D2E/DX2 ! ! A8 A(22,9,24) 112.4086 estimate D2E/DX2 ! ! A9 A(6,11,7) 115.4893 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.0749 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.4344 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.44 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.7924 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.7675 estimate D2E/DX2 ! ! A15 A(8,13,14) 112.7978 estimate D2E/DX2 ! ! A16 A(8,13,42) 107.3484 estimate D2E/DX2 ! ! A17 A(8,13,43) 109.4985 estimate D2E/DX2 ! ! A18 A(14,13,42) 109.9226 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.6676 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.5856 estimate D2E/DX2 ! ! A21 A(4,14,13) 105.1114 estimate D2E/DX2 ! ! A22 A(4,14,15) 111.2528 estimate D2E/DX2 ! ! A23 A(4,14,21) 111.8088 estimate D2E/DX2 ! ! A24 A(13,14,15) 110.4839 estimate D2E/DX2 ! ! A25 A(13,14,21) 112.0749 estimate D2E/DX2 ! ! A26 A(15,14,21) 106.2115 estimate D2E/DX2 ! ! A27 A(14,15,16) 119.799 estimate D2E/DX2 ! ! A28 A(14,15,20) 121.3051 estimate D2E/DX2 ! ! A29 A(16,15,20) 118.7931 estimate D2E/DX2 ! ! A30 A(15,16,17) 119.6244 estimate D2E/DX2 ! ! A31 A(15,16,34) 121.9644 estimate D2E/DX2 ! ! A32 A(17,16,34) 118.2381 estimate D2E/DX2 ! ! A33 A(2,17,16) 118.6867 estimate D2E/DX2 ! ! A34 A(2,17,18) 119.8148 estimate D2E/DX2 ! ! A35 A(16,17,18) 121.3738 estimate D2E/DX2 ! ! A36 A(17,18,19) 116.7993 estimate D2E/DX2 ! ! A37 A(17,18,35) 119.3768 estimate D2E/DX2 ! ! A38 A(19,18,35) 123.6532 estimate D2E/DX2 ! ! A39 A(18,19,20) 123.5774 estimate D2E/DX2 ! ! A40 A(3,20,15) 119.0111 estimate D2E/DX2 ! ! A41 A(3,20,19) 121.4134 estimate D2E/DX2 ! ! A42 A(15,20,19) 119.5141 estimate D2E/DX2 ! ! A43 A(14,21,22) 127.9314 estimate D2E/DX2 ! ! A44 A(14,21,36) 117.2323 estimate D2E/DX2 ! ! A45 A(22,21,36) 114.8301 estimate D2E/DX2 ! ! A46 A(1,22,9) 112.5247 estimate D2E/DX2 ! ! A47 A(1,22,21) 125.4182 estimate D2E/DX2 ! ! A48 A(9,22,21) 121.9997 estimate D2E/DX2 ! ! A49 A(1,23,24) 111.4565 estimate D2E/DX2 ! ! A50 A(1,23,37) 120.4376 estimate D2E/DX2 ! ! A51 A(24,23,37) 128.1021 estimate D2E/DX2 ! ! A52 A(9,24,23) 114.6813 estimate D2E/DX2 ! ! A53 A(9,24,25) 119.7034 estimate D2E/DX2 ! ! A54 A(23,24,25) 125.6108 estimate D2E/DX2 ! ! A55 A(24,25,26) 121.8699 estimate D2E/DX2 ! ! A56 A(24,25,30) 119.2289 estimate D2E/DX2 ! ! A57 A(26,25,30) 118.9011 estimate D2E/DX2 ! ! A58 A(25,26,27) 120.8051 estimate D2E/DX2 ! ! A59 A(25,26,38) 120.5203 estimate D2E/DX2 ! ! A60 A(27,26,38) 118.6725 estimate D2E/DX2 ! ! A61 A(26,27,28) 119.8839 estimate D2E/DX2 ! ! A62 A(26,27,39) 120.4332 estimate D2E/DX2 ! ! A63 A(28,27,39) 119.6826 estimate D2E/DX2 ! ! A64 A(27,28,29) 119.7277 estimate D2E/DX2 ! ! A65 A(27,28,31) 120.024 estimate D2E/DX2 ! ! A66 A(29,28,31) 120.2482 estimate D2E/DX2 ! ! A67 A(28,29,30) 119.9624 estimate D2E/DX2 ! ! A68 A(28,29,40) 119.6469 estimate D2E/DX2 ! ! A69 A(30,29,40) 120.3907 estimate D2E/DX2 ! ! A70 A(25,30,29) 120.7192 estimate D2E/DX2 ! ! A71 A(25,30,41) 118.7771 estimate D2E/DX2 ! ! A72 A(29,30,41) 120.5037 estimate D2E/DX2 ! ! A73 L(10,31,28,39,-1) 179.9073 estimate D2E/DX2 ! ! A74 L(10,31,28,39,-2) 179.9804 estimate D2E/DX2 ! ! D1 D(23,1,22,9) -0.2183 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 177.0586 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.228 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 179.1195 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -167.0377 estimate D2E/DX2 ! ! D6 D(5,4,14,15) -47.4368 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 71.1364 estimate D2E/DX2 ! ! D8 D(12,6,11,7) 0.1869 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.7615 estimate D2E/DX2 ! ! D10 D(11,6,12,8) -0.3391 estimate D2E/DX2 ! ! D11 D(11,6,12,33) 179.5503 estimate D2E/DX2 ! ! D12 D(11,7,8,12) -0.2521 estimate D2E/DX2 ! ! D13 D(11,7,8,13) -178.0633 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.0394 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.5428 estimate D2E/DX2 ! ! D16 D(7,8,12,6) 0.394 estimate D2E/DX2 ! ! D17 D(7,8,12,33) -179.5007 estimate D2E/DX2 ! ! D18 D(13,8,12,6) 177.948 estimate D2E/DX2 ! ! D19 D(13,8,12,33) -1.9467 estimate D2E/DX2 ! ! D20 D(7,8,13,14) 102.2645 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -18.9703 estimate D2E/DX2 ! ! D22 D(7,8,13,43) -137.8631 estimate D2E/DX2 ! ! D23 D(12,8,13,14) -75.0583 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 163.707 estimate D2E/DX2 ! ! D25 D(12,8,13,43) 44.8142 estimate D2E/DX2 ! ! D26 D(24,9,22,1) 0.6214 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -176.7619 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.8181 estimate D2E/DX2 ! ! D29 D(22,9,24,25) 179.9133 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 65.4506 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -54.6609 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -172.8967 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -174.7886 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 65.0999 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -53.1359 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -55.4712 estimate D2E/DX2 ! ! D37 D(43,13,14,15) -175.5827 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 66.1815 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -3.916 estimate D2E/DX2 ! ! D40 D(4,14,15,20) 179.8165 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 112.4365 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -63.831 estimate D2E/DX2 ! ! D43 D(21,14,15,16) -125.8004 estimate D2E/DX2 ! ! D44 D(21,14,15,20) 57.9321 estimate D2E/DX2 ! ! D45 D(4,14,21,22) 6.8414 estimate D2E/DX2 ! ! D46 D(4,14,21,36) -172.2005 estimate D2E/DX2 ! ! D47 D(13,14,21,22) -110.8873 estimate D2E/DX2 ! ! D48 D(13,14,21,36) 70.0709 estimate D2E/DX2 ! ! D49 D(15,14,21,22) 128.3707 estimate D2E/DX2 ! ! D50 D(15,14,21,36) -50.6712 estimate D2E/DX2 ! ! D51 D(14,15,16,17) -177.8068 estimate D2E/DX2 ! ! D52 D(14,15,16,34) -2.6743 estimate D2E/DX2 ! ! D53 D(20,15,16,17) -1.4456 estimate D2E/DX2 ! ! D54 D(20,15,16,34) 173.6868 estimate D2E/DX2 ! ! D55 D(14,15,20,3) 3.7551 estimate D2E/DX2 ! ! D56 D(14,15,20,19) -179.0539 estimate D2E/DX2 ! ! D57 D(16,15,20,3) -172.5491 estimate D2E/DX2 ! ! D58 D(16,15,20,19) 4.6419 estimate D2E/DX2 ! ! D59 D(15,16,17,2) -179.745 estimate D2E/DX2 ! ! D60 D(15,16,17,18) -3.8124 estimate D2E/DX2 ! ! D61 D(34,16,17,2) 4.9419 estimate D2E/DX2 ! ! D62 D(34,16,17,18) -179.1255 estimate D2E/DX2 ! ! D63 D(2,17,18,19) -178.4313 estimate D2E/DX2 ! ! D64 D(2,17,18,35) 6.1436 estimate D2E/DX2 ! ! D65 D(16,17,18,19) 5.6813 estimate D2E/DX2 ! ! D66 D(16,17,18,35) -169.7438 estimate D2E/DX2 ! ! D67 D(17,18,19,20) -2.4131 estimate D2E/DX2 ! ! D68 D(35,18,19,20) 172.7971 estimate D2E/DX2 ! ! D69 D(18,19,20,3) 174.3986 estimate D2E/DX2 ! ! D70 D(18,19,20,15) -2.7229 estimate D2E/DX2 ! ! D71 D(14,21,22,1) 4.3812 estimate D2E/DX2 ! ! D72 D(14,21,22,9) -178.5851 estimate D2E/DX2 ! ! D73 D(36,21,22,1) -176.5575 estimate D2E/DX2 ! ! D74 D(36,21,22,9) 0.4762 estimate D2E/DX2 ! ! D75 D(1,23,24,9) 0.6434 estimate D2E/DX2 ! ! D76 D(1,23,24,25) 179.862 estimate D2E/DX2 ! ! D77 D(37,23,24,9) -178.6417 estimate D2E/DX2 ! ! D78 D(37,23,24,25) 0.5769 estimate D2E/DX2 ! ! D79 D(9,24,25,26) -174.6011 estimate D2E/DX2 ! ! D80 D(9,24,25,30) 5.3468 estimate D2E/DX2 ! ! D81 D(23,24,25,26) 6.2163 estimate D2E/DX2 ! ! D82 D(23,24,25,30) -173.8358 estimate D2E/DX2 ! ! D83 D(24,25,26,27) -179.7881 estimate D2E/DX2 ! ! D84 D(24,25,26,38) 0.7514 estimate D2E/DX2 ! ! D85 D(30,25,26,27) 0.2638 estimate D2E/DX2 ! ! D86 D(30,25,26,38) -179.1966 estimate D2E/DX2 ! ! D87 D(24,25,30,29) 179.7972 estimate D2E/DX2 ! ! D88 D(24,25,30,41) -0.1694 estimate D2E/DX2 ! ! D89 D(26,25,30,29) -0.2533 estimate D2E/DX2 ! ! D90 D(26,25,30,41) 179.7801 estimate D2E/DX2 ! ! D91 D(25,26,27,28) -0.0858 estimate D2E/DX2 ! ! D92 D(25,26,27,39) -179.9005 estimate D2E/DX2 ! ! D93 D(38,26,27,28) 179.3844 estimate D2E/DX2 ! ! D94 D(38,26,27,39) -0.4303 estimate D2E/DX2 ! ! D95 D(26,27,28,29) -0.1062 estimate D2E/DX2 ! ! D96 D(26,27,28,31) 179.9936 estimate D2E/DX2 ! ! D97 D(39,27,28,29) 179.7099 estimate D2E/DX2 ! ! D98 D(39,27,28,31) -0.1903 estimate D2E/DX2 ! ! D99 D(27,28,29,30) 0.1164 estimate D2E/DX2 ! ! D100 D(27,28,29,40) -179.9258 estimate D2E/DX2 ! ! D101 D(31,28,29,30) -179.9836 estimate D2E/DX2 ! ! D102 D(31,28,29,40) -0.0258 estimate D2E/DX2 ! ! D103 D(28,29,30,25) 0.0652 estimate D2E/DX2 ! ! D104 D(28,29,30,41) -179.9688 estimate D2E/DX2 ! ! D105 D(40,29,30,25) -179.8923 estimate D2E/DX2 ! ! D106 D(40,29,30,41) 0.0738 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 236 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189012 5.340162 7.725505 2 9 0 -0.300986 7.420440 1.427433 3 9 0 2.952645 10.184922 4.815335 4 8 0 2.705631 5.933471 5.043881 5 1 0 1.748770 5.774076 5.035791 6 7 0 5.140423 6.089493 1.602109 7 7 0 4.922048 8.147382 2.525275 8 7 0 4.744597 7.184230 3.458126 9 7 0 1.885088 7.709602 8.759786 10 7 0 -0.106376 9.177122 15.951653 11 6 0 5.155724 7.438710 1.436460 12 6 0 4.873950 5.967718 2.885764 13 6 0 4.418212 7.529920 4.816223 14 6 0 2.919122 7.327173 5.142913 15 6 0 2.022237 8.114808 4.121036 16 6 0 1.220537 7.412958 3.214843 17 6 0 0.464467 8.111595 2.283369 18 6 0 0.423965 9.510826 2.279524 19 6 0 1.255780 10.155323 3.157005 20 6 0 2.063543 9.508223 4.043281 21 6 0 2.568592 7.841723 6.480567 22 6 0 2.207987 7.115237 7.606284 23 6 0 1.743652 5.486715 9.359967 24 6 0 1.635284 6.823424 9.741147 25 6 0 1.265700 7.304991 11.081965 26 6 0 1.104505 6.429422 12.164223 27 6 0 0.751762 6.906522 13.416716 28 6 0 0.554110 8.280529 13.610398 29 6 0 0.716953 9.164615 12.534869 30 6 0 1.069599 8.677951 11.286213 31 6 0 0.189894 8.776137 14.901660 32 1 0 5.351607 7.914513 0.484840 33 1 0 4.764473 5.045946 3.439632 34 1 0 1.226536 6.330384 3.162325 35 1 0 -0.303001 10.022414 1.650735 36 1 0 2.574387 8.918107 6.615594 37 1 0 1.571759 4.604825 9.962293 38 1 0 1.262617 5.362490 12.038662 39 1 0 0.630109 6.223218 14.251015 40 1 0 0.564750 10.228484 12.686609 41 1 0 1.198422 9.354222 10.447972 42 1 0 4.691397 8.574155 4.960094 43 1 0 4.995517 6.901821 5.501906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084727 0.000000 3 F 5.702975 5.450354 0.000000 4 O 2.794641 4.932496 4.264749 0.000000 5 H 2.759829 4.464556 4.577497 0.970080 0.000000 6 N 6.838735 5.604540 5.646568 4.218809 4.836628 7 N 6.510942 5.386445 3.643418 4.019612 4.690945 8 N 5.304915 5.444026 3.749301 2.869913 3.667771 9 N 2.603143 7.656757 4.777612 4.199510 4.199164 10 N 9.362723 14.631363 11.592707 11.722122 11.583537 11 C 7.263427 5.456748 4.879758 4.613262 5.228147 12 C 5.570082 5.569299 5.019907 3.059452 3.798271 13 C 4.269461 5.810913 3.032643 2.352320 3.202674 14 C 3.339320 4.917579 2.876658 1.413432 1.947642 15 C 4.551777 3.624225 2.373411 2.465137 2.527961 16 C 5.057717 2.347322 3.639445 2.782043 2.506156 17 C 6.346002 1.340239 4.111030 4.169828 3.832657 18 C 7.082975 2.370934 3.644031 5.064103 4.828604 19 C 6.702827 3.590895 2.372822 4.846277 4.792515 20 C 5.563025 4.097865 1.358120 3.767271 3.876598 21 C 2.819886 5.826330 2.900185 2.392545 2.652291 22 C 1.779175 6.675799 4.215077 2.865332 2.935477 23 C 1.700379 8.416943 6.647443 4.444501 4.333717 24 C 2.563102 8.557068 6.107269 4.899180 4.822280 25 C 3.997359 9.781504 7.100031 6.357116 6.255660 26 C 4.697325 10.873646 8.457278 7.314974 7.187426 27 C 6.075282 12.046381 9.464436 8.652676 8.515654 28 C 6.778689 12.243185 9.313045 9.139088 9.012958 29 C 6.318495 11.289530 8.101268 8.397025 8.294370 30 C 5.007251 10.032715 6.905728 7.012523 6.925427 31 C 8.203633 13.551150 10.552318 10.563403 10.429661 32 H 8.310025 5.751904 5.446372 5.631214 6.186522 33 H 5.008819 5.945254 5.619996 2.756836 3.488891 34 H 4.767548 2.555660 4.535345 2.426008 2.022889 35 H 8.064518 2.611539 4.543163 6.106125 5.806612 36 H 3.765914 6.117826 2.233569 3.375731 3.614188 37 H 2.434120 9.180343 7.715925 5.219362 5.066449 38 H 4.411579 10.921456 8.848079 7.164864 7.031781 39 H 6.766997 12.912960 10.493871 9.442619 9.293734 40 H 7.151676 11.636308 8.225624 9.024511 8.931891 41 H 4.950331 9.346543 5.957681 6.570952 6.512452 42 H 4.936410 6.223716 2.374612 3.305072 4.062662 43 H 3.906359 6.702480 3.927271 2.528056 3.468492 6 7 8 9 10 6 N 0.000000 7 N 2.266016 0.000000 8 N 2.190873 1.352539 0.000000 9 N 8.028343 6.948662 6.046520 0.000000 10 N 15.587552 14.374040 13.549604 7.605425 0.000000 11 C 1.359434 1.319977 2.078682 8.025057 15.537136 12 C 1.316665 2.209797 1.350641 6.817007 14.346476 13 C 3.595406 2.425604 1.438908 4.690490 12.131899 14 C 4.359280 3.396540 2.488232 3.781170 11.375623 15 C 4.491100 3.310048 2.952401 4.658434 12.067436 16 C 4.440493 3.836153 3.539845 5.592497 12.926690 17 C 5.139803 4.464284 4.534266 6.642570 13.721632 18 C 5.865951 4.706604 5.046782 6.882811 13.686480 19 C 5.834306 4.227580 4.592375 6.145627 12.904083 20 C 5.207132 3.511023 3.596026 5.050971 12.108984 21 C 5.786534 4.612648 3.781857 2.383164 9.931778 22 C 6.760285 5.852188 4.862753 1.337199 8.902406 23 C 8.490333 7.993395 6.835127 2.306826 7.777662 24 C 8.892052 8.038936 7.019570 1.345653 6.866124 25 C 10.313030 9.343203 8.380944 2.437184 5.394565 26 C 11.312048 10.508774 9.466580 3.719995 4.833292 27 C 12.629838 11.728363 10.732817 4.859667 3.509691 28 C 13.039705 11.915392 11.037694 5.062203 2.592604 29 C 12.188056 10.904566 10.125764 4.211040 3.514604 30 C 10.819131 9.585244 8.775862 2.825873 4.837191 31 C 14.443125 13.265124 12.419096 6.460170 1.162347 32 H 2.150253 2.098124 3.121250 8.974044 16.450108 33 H 2.146350 3.237249 2.138456 6.609838 14.047863 34 H 4.220286 4.167028 3.632259 5.802370 13.169946 35 H 6.715735 5.619760 6.066317 7.789444 14.327227 36 H 6.302430 4.778728 4.205442 2.556008 9.716768 37 H 9.210444 8.892884 7.682735 3.344225 7.719745 38 H 11.157399 10.566532 9.437612 4.080127 5.633565 39 H 13.429655 12.633928 11.590471 5.825625 3.487138 40 H 12.685983 11.250322 10.578445 4.848505 3.495180 41 H 10.219937 8.836910 8.132784 2.454844 5.659008 42 H 4.201337 2.482676 2.047103 4.802133 12.008187 43 H 3.986137 3.227561 2.078401 4.576140 11.849199 11 12 13 14 15 11 C 0.000000 12 C 2.084154 0.000000 13 C 3.460497 2.524845 0.000000 14 C 4.330430 3.280883 1.547612 0.000000 15 C 4.181244 3.777322 2.562435 1.571307 0.000000 16 C 4.318449 3.942644 3.578159 2.570993 1.398750 17 C 4.814345 4.939902 4.731363 3.849369 2.409082 18 C 5.233924 5.720446 5.129604 4.380998 2.809716 19 C 5.054683 5.540827 4.432462 3.835227 2.383383 20 C 4.543125 4.666199 3.171055 2.588085 1.396194 21 C 5.683193 4.663601 2.507660 1.475449 2.437307 22 C 6.845474 5.541432 3.583503 2.572708 3.630509 23 C 8.845026 7.207318 5.654517 4.748954 5.867783 24 C 9.041012 7.630037 5.700763 4.800600 5.779537 25 C 10.401247 9.054583 7.017724 6.164952 7.048594 26 C 11.511557 10.025552 8.135407 7.307365 8.268955 27 C 12.775157 11.347896 9.370163 8.563306 9.459584 28 C 13.041790 11.791009 9.634947 8.843103 9.603689 29 C 12.077091 10.982076 8.714875 7.928856 8.578954 30 C 10.735445 9.611763 7.375090 6.556331 7.250132 31 C 14.413875 13.198839 11.006715 10.236275 10.955213 32 H 1.081822 3.127715 4.447473 5.287683 4.934242 33 H 3.145011 1.080934 2.860948 3.392710 4.171580 34 H 4.432326 3.675818 3.789599 2.789474 2.176335 35 H 6.043105 6.690791 6.206665 5.462756 3.892053 36 H 5.972884 5.282463 2.926515 2.195154 2.678242 37 H 9.672928 7.927118 6.568144 5.696753 6.829582 38 H 11.483626 9.858173 8.174299 7.359031 8.416714 39 H 13.644465 12.134430 10.250488 9.455994 10.398683 40 H 12.466986 11.523016 9.169209 8.418315 8.942088 41 H 10.026803 9.064486 6.738822 5.934087 6.499611 42 H 3.731063 3.336118 1.088924 2.174706 2.835389 43 H 4.103872 2.780562 1.094509 2.149701 3.495502 16 17 18 19 20 16 C 0.000000 17 C 1.388301 0.000000 18 C 2.431131 1.399822 0.000000 19 C 2.743201 2.359288 1.370133 0.000000 20 C 2.405640 2.757699 2.408124 1.362609 0.000000 21 C 3.558939 4.702834 5.003408 4.257028 2.995440 22 C 4.510926 5.689114 6.107041 5.472194 4.294443 23 C 6.461162 7.655361 8.250316 7.778860 6.673980 24 C 6.565989 7.658241 8.022795 7.388944 6.313258 25 C 7.867992 8.871746 9.113572 8.421964 7.418481 26 C 9.004011 10.043437 10.376197 9.748600 8.737761 27 C 10.225187 11.202060 11.442329 10.773598 9.815849 28 C 10.452960 11.328643 11.398214 10.643337 9.762958 29 C 9.496567 10.308533 10.265369 9.445431 8.604559 30 C 8.171291 9.040915 9.068129 8.264461 7.357808 31 C 11.811104 12.638761 12.645666 11.873297 11.043138 32 H 4.976968 5.211304 5.481857 5.379358 5.100370 33 H 4.267641 5.406034 6.334115 6.204558 5.250841 34 H 1.083864 2.127446 3.396862 3.825054 3.402253 35 H 3.402479 2.154173 1.088842 2.171707 3.404291 36 H 3.957713 4.885734 4.876180 3.902725 2.688121 37 H 7.316902 8.514071 9.187558 8.787481 7.701939 38 H 9.059027 10.166630 10.637331 10.092330 9.041831 39 H 11.115808 12.116846 12.416419 11.786856 10.818679 40 H 9.903110 10.616905 10.432750 9.554906 8.801834 41 H 7.489135 8.291173 8.206574 7.335070 6.464690 42 H 4.054769 5.024515 5.125796 4.189831 2.935753 43 H 4.443241 5.687965 6.171689 5.483564 4.185378 21 22 23 24 25 21 C 0.000000 22 C 1.387464 0.000000 23 C 3.810188 2.437846 0.000000 24 C 3.541099 2.229525 1.394214 0.000000 25 C 4.812325 3.606143 2.549479 1.471833 0.000000 26 C 6.036728 4.739496 3.026724 2.511625 1.401388 27 C 7.230881 5.993770 4.410999 3.781180 2.423628 28 C 7.421939 6.335819 5.223655 4.273546 2.801965 29 C 6.467858 5.542029 4.965991 3.758908 2.422861 30 C 5.102988 4.156907 3.787975 2.479213 1.401853 31 C 8.800349 7.749439 6.629089 5.703782 4.232222 32 H 6.610538 7.825353 9.883290 10.033980 11.373883 33 H 4.678199 5.308350 6.661081 7.256745 8.703445 34 H 3.885356 4.618226 6.276142 6.609922 7.979479 35 H 6.027332 7.086981 9.175708 8.913207 9.939482 36 H 1.084836 2.089511 4.471706 3.877975 4.925777 37 H 4.857324 3.501105 1.081699 2.230498 2.939087 38 H 6.224515 4.859200 2.724378 2.748051 2.165315 39 H 8.170504 6.887514 5.069987 4.659349 3.408385 40 H 6.944564 6.180796 5.911068 4.627767 3.407789 41 H 4.461538 3.755991 4.054459 2.663717 2.146118 42 H 2.711936 3.911277 6.130283 5.938296 7.129059 43 H 2.780496 3.499182 5.240399 5.410035 6.723923 26 27 28 29 30 26 C 0.000000 27 C 1.385926 0.000000 28 C 2.412665 1.401597 0.000000 29 C 2.787267 2.424428 1.401745 0.000000 30 C 2.414126 2.788911 2.413609 1.385764 0.000000 31 C 3.719831 2.452797 1.430258 2.455688 3.722228 32 H 12.516044 13.762559 13.979636 12.970966 11.644230 33 H 9.561792 10.913560 11.473193 10.773541 9.402786 34 H 9.003270 10.281531 10.649763 9.804954 8.457734 35 H 11.199290 12.217185 12.116202 10.965423 9.825174 36 H 6.256308 7.322820 7.308578 6.208755 4.912916 37 H 2.897581 4.231222 5.277791 5.304764 4.312225 38 H 1.085868 2.131676 3.389290 3.872999 3.405248 39 H 2.149947 1.085246 2.156083 3.406540 3.874134 40 H 3.872608 3.406385 2.155929 1.085361 2.149450 41 H 3.392461 3.873523 3.401308 2.150094 1.084705 42 H 8.328574 9.477140 9.593285 8.574501 7.290266 43 H 7.729787 8.980740 9.347437 8.537501 7.212883 31 32 33 34 35 31 C 0.000000 32 H 15.337222 0.000000 33 H 12.892602 4.159832 0.000000 34 H 12.036126 5.166682 3.774080 0.000000 35 H 13.318527 6.146312 7.324253 4.272642 0.000000 36 H 8.623506 6.804873 5.465971 4.520849 5.843687 37 H 6.611107 10.726761 7.275515 7.023980 10.096880 38 H 4.582628 12.518924 9.290130 8.929025 11.492392 39 H 2.671053 14.651300 11.634644 11.105236 13.193621 40 H 2.675122 13.309832 11.401884 10.312378 11.071855 41 H 4.602896 10.889706 8.966314 7.888285 8.949421 42 H 10.915084 4.571532 3.842578 4.502415 6.163872 43 H 10.722054 5.130623 2.783995 4.472739 7.255612 36 37 38 39 40 36 H 0.000000 37 H 5.550681 0.000000 38 H 6.616103 2.231800 0.000000 39 H 8.327202 4.679641 2.456710 0.000000 40 H 6.527860 6.329416 4.958301 4.300441 0.000000 41 H 4.095192 4.788741 4.297481 4.958760 2.485432 42 H 2.709375 7.107019 8.495731 10.408755 8.914317 43 H 3.341793 6.073991 7.683311 9.801234 9.072946 41 42 43 41 H 0.000000 42 H 6.551808 0.000000 43 H 6.700431 1.784026 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3171642 0.0581845 0.0550797 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9699244589 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.92D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3226 1062. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 945 574. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.00935 SCF Done: E(RAPF) = -1753.54312145 A.U. after 19 cycles NFock= 19 Conv=0.76D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03763 -24.76020 -24.76001 -19.23607 -14.46850 Alpha occ. eigenvalues -- -14.40502 -14.39991 -14.38319 -14.36815 -10.32635 Alpha occ. eigenvalues -- -10.31360 -10.30355 -10.29732 -10.29125 -10.28740 Alpha occ. eigenvalues -- -10.28104 -10.27608 -10.27598 -10.27258 -10.26817 Alpha occ. eigenvalues -- -10.26028 -10.25958 -10.25628 -10.24912 -10.24814 Alpha occ. eigenvalues -- -10.24477 -10.23978 -10.23106 -10.22547 -10.20630 Alpha occ. eigenvalues -- -8.05272 -5.99904 -5.99534 -5.99315 -1.24898 Alpha occ. eigenvalues -- -1.24389 -1.11193 -1.09368 -1.02017 -0.93840 Alpha occ. eigenvalues -- -0.93518 -0.90769 -0.89328 -0.87144 -0.85454 Alpha occ. eigenvalues -- -0.85169 -0.82623 -0.79310 -0.79154 -0.76821 Alpha occ. eigenvalues -- -0.76143 -0.73742 -0.68875 -0.67643 -0.65105 Alpha occ. eigenvalues -- -0.64963 -0.63496 -0.62852 -0.61788 -0.60916 Alpha occ. eigenvalues -- -0.59226 -0.58207 -0.56693 -0.55932 -0.55231 Alpha occ. eigenvalues -- -0.54172 -0.53176 -0.51769 -0.51343 -0.50619 Alpha occ. eigenvalues -- -0.49159 -0.48434 -0.48092 -0.47406 -0.47137 Alpha occ. eigenvalues -- -0.46398 -0.45758 -0.45402 -0.44844 -0.44759 Alpha occ. eigenvalues -- -0.43989 -0.43722 -0.42978 -0.42643 -0.42315 Alpha occ. eigenvalues -- -0.41890 -0.39971 -0.39808 -0.38793 -0.38320 Alpha occ. eigenvalues -- -0.38101 -0.37687 -0.37353 -0.36208 -0.35187 Alpha occ. eigenvalues -- -0.34632 -0.33370 -0.33017 -0.32386 -0.31642 Alpha occ. eigenvalues -- -0.30631 -0.29618 -0.28887 -0.28070 -0.27100 Alpha occ. eigenvalues -- -0.26577 -0.24651 -0.19336 Alpha virt. eigenvalues -- -0.15682 -0.07595 -0.02774 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0.57255 0.57620 0.57830 Alpha virt. eigenvalues -- 0.58629 0.58853 0.59254 0.59627 0.59965 Alpha virt. eigenvalues -- 0.60336 0.61258 0.61759 0.62318 0.62550 Alpha virt. eigenvalues -- 0.63845 0.64316 0.64983 0.65423 0.65630 Alpha virt. eigenvalues -- 0.66140 0.66622 0.66676 0.67282 0.68169 Alpha virt. eigenvalues -- 0.70214 0.70496 0.70633 0.71440 0.72252 Alpha virt. eigenvalues -- 0.72338 0.73025 0.73864 0.74757 0.75791 Alpha virt. eigenvalues -- 0.76014 0.77041 0.77386 0.77755 0.78507 Alpha virt. eigenvalues -- 0.78672 0.79133 0.79736 0.80048 0.80549 Alpha virt. eigenvalues -- 0.82083 0.82384 0.82666 0.83237 0.83491 Alpha virt. eigenvalues -- 0.84065 0.84554 0.85904 0.86003 0.86548 Alpha virt. eigenvalues -- 0.86877 0.87674 0.87968 0.88568 0.88960 Alpha virt. eigenvalues -- 0.89747 0.90231 0.90725 0.91323 0.92382 Alpha virt. eigenvalues -- 0.92860 0.93970 0.94308 0.95077 0.96265 Alpha virt. eigenvalues -- 0.96862 0.97949 0.98866 0.99405 1.00651 Alpha virt. eigenvalues -- 1.01419 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-0.000722 0.000094 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017432 4 O 0.000000 0.000000 0.004211 0.008220 -0.000000 0.002696 5 H 0.000000 0.000000 -0.000150 0.000345 -0.000000 -0.000027 6 N 0.000000 -0.041335 -0.029976 0.000012 0.000000 -0.000000 7 N 0.000000 -0.047896 0.002988 -0.000047 -0.000000 -0.000007 8 N 0.000000 0.005410 -0.041095 0.000145 -0.000000 0.000023 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000975 10 N 0.888595 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404243 0.005589 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006054 0.391128 0.000687 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.001985 -0.000735 0.000001 -0.001300 14 C 0.000000 0.000003 -0.000258 -0.009149 0.000012 -0.023982 15 C -0.000000 0.000003 0.000094 -0.042542 0.000506 -0.009017 16 C 0.000000 0.000005 0.000046 0.359977 0.005070 -0.000222 17 C 0.000000 0.000001 0.000000 -0.017271 -0.043492 0.000009 18 C -0.000000 0.000000 0.000000 0.006018 0.367458 -0.000015 19 C -0.000000 0.000000 0.000000 0.000076 -0.031135 0.000189 20 C 0.000000 -0.000000 -0.000004 0.003351 0.002738 0.000059 21 C -0.000000 -0.000000 0.000036 0.000595 0.000003 0.349925 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027110 23 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000048 24 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000428 25 C 0.001083 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005092 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041185 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245262 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041237 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004681 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.663016 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508658 -0.000107 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.474682 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.529324 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.542174 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.474038 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000196 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.005254 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005424 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 -0.000089 -0.000001 -0.000000 0.000469 43 H 0.000000 0.000005 0.000998 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026603 0.000000 -0.000000 -0.000000 0.000093 -0.000022 2 F 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F 0.000000 0.000000 -0.000000 0.000000 0.000000 0.012092 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002875 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000200 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000176 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004577 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029510 9 N 0.003785 0.000018 0.000001 -0.000003 0.016019 0.000002 10 N 0.000000 -0.000000 0.000534 0.000510 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000050 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 0.374072 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029412 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006070 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000087 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001245 21 C -0.000076 0.000000 0.000000 -0.000000 -0.000037 -0.000772 22 C 0.002429 -0.000002 -0.000000 0.000000 -0.000314 0.000148 23 C 0.361093 0.004330 0.000005 0.000001 0.000577 0.000000 24 C -0.006561 -0.010160 -0.000164 -0.000157 -0.011388 0.000000 25 C -0.004637 -0.034946 0.002567 0.002756 -0.039000 0.000000 26 C 0.002304 0.373714 -0.027122 0.000473 0.004356 0.000000 27 C 0.000071 -0.029842 0.379878 0.003854 0.000431 -0.000000 28 C 0.000001 0.003288 -0.038508 -0.039467 0.003374 0.000000 29 C 0.000001 0.000502 0.003769 0.380523 -0.032190 0.000000 30 C -0.000169 0.004282 0.000539 -0.027354 0.377524 -0.000000 31 C 0.000000 -0.000196 -0.005254 -0.005424 -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 -0.000089 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 0.000469 37 H 0.440097 0.002391 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002391 0.526842 -0.004109 0.000014 -0.000128 0.000000 39 H -0.000002 -0.004109 0.510053 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.511288 -0.004002 0.000000 41 H -0.000008 -0.000128 0.000014 -0.004002 0.510483 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.488075 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017055 43 1 S 0.000980 2 F -0.000000 3 F 0.000126 4 O -0.001400 5 H -0.000281 6 N 0.000110 7 N 0.002515 8 N -0.036435 9 N -0.000023 10 N 0.000000 11 C -0.000213 12 C -0.000910 13 C 0.387017 14 C -0.040262 15 C 0.005777 16 C 0.000009 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000016 21 C -0.002562 22 C 0.001064 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 0.000998 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 -0.017055 43 H 0.503614 Mulliken charges: 1 1 S 0.407506 2 F -0.297412 3 F -0.305483 4 O -0.564827 5 H 0.355767 6 N -0.513562 7 N -0.285689 8 N -0.298914 9 N -0.502176 10 N -0.528072 11 C 0.187374 12 C 0.283943 13 C -0.073320 14 C 0.149260 15 C -0.015740 16 C -0.231497 17 C 0.347422 18 C -0.225007 19 C -0.173061 20 C 0.311032 21 C -0.080380 22 C 0.051541 23 C -0.359162 24 C 0.291389 25 C 0.053798 26 C -0.152879 27 C -0.115496 28 C 0.047161 29 C -0.110034 30 C -0.135570 31 C 0.285740 32 H 0.165109 33 H 0.189823 34 H 0.161911 35 H 0.156711 36 H 0.210936 37 H 0.225887 38 H 0.164002 39 H 0.177929 40 H 0.177118 41 H 0.174287 42 H 0.195827 43 H 0.196809 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.407506 2 F -0.297412 3 F -0.305483 4 O -0.209060 6 N -0.513562 7 N -0.285689 8 N -0.298914 9 N -0.502176 10 N -0.528072 11 C 0.352483 12 C 0.473766 13 C 0.319315 14 C 0.149260 15 C -0.015740 16 C -0.069585 17 C 0.347422 18 C -0.068297 19 C -0.173061 20 C 0.311032 21 C 0.130556 22 C 0.051541 23 C -0.133275 24 C 0.291389 25 C 0.053798 26 C 0.011123 27 C 0.062433 28 C 0.047161 29 C 0.067084 30 C 0.038717 31 C 0.285740 Electronic spatial extent (au): = 101939.2597 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2168 Y= -8.7356 Z= 5.3221 Tot= 10.2315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9297 YY= -305.3213 ZZ= -193.0427 XY= -8.7776 XZ= 36.6250 YZ= -41.5296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 44.1682 YY= -78.2234 ZZ= 34.0552 XY= -8.7776 XZ= 36.6250 YZ= -41.5296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.4533 YYY= -5515.2891 ZZZ= -5263.3083 XYY= -527.5640 XXY= -1395.8340 XXZ= -1157.1964 XZZ= 49.0291 YZZ= -2378.7748 YYZ= -2055.4098 XYZ= 187.8821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7804.4635 YYYY= -79321.9900 ZZZZ= -111254.4024 XXXY= -8336.7018 XXXZ= -5433.0807 YYYX= -10162.3638 YYYZ= -37855.2678 ZZZX= -1077.2527 ZZZY= -52429.4885 XXYY= -12358.0446 XXZZ= -12495.5726 YYZZ= -36095.7935 XXYZ= -9041.1099 YYXZ= -973.0641 ZZXY= -78.8113 N-N= 2.800969924459D+03 E-N=-9.706870074574D+03 KE= 1.741025029862D+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 -0.001355969 0.001558499 0.004409591 2 9 -0.001640816 -0.002571208 -0.002704165 3 9 0.002817925 0.002507960 0.002512020 4 8 -0.002773725 0.001970773 -0.000038062 5 1 0.002827038 -0.000854123 -0.000323529 6 7 0.000325110 0.001401808 -0.002214514 7 7 0.000008280 -0.001785484 -0.000276207 8 7 -0.000449770 -0.002028618 -0.001581203 9 7 -0.000500226 0.000287430 0.002295685 10 7 -0.000255008 0.000386426 0.000906078 11 6 0.000816070 0.001542804 -0.003266897 12 6 -0.001256418 0.000350255 0.005401605 13 6 0.000937173 0.000664125 0.003692398 14 6 -0.001724232 -0.004461957 -0.001349959 15 6 0.002410726 0.000646324 0.002445574 16 6 0.000595751 -0.001342760 -0.001522014 17 6 0.000862423 0.003201515 0.002985802 18 6 -0.001053299 -0.005733861 -0.000008571 19 6 0.002792962 0.012655640 0.002233630 20 6 -0.006176164 -0.008141402 -0.006043210 21 6 0.000087784 0.000158938 0.001654464 22 6 0.000444007 -0.003016929 -0.001809512 23 6 0.001778007 -0.003245822 -0.005513949 24 6 0.000042332 0.005126009 -0.000761977 25 6 -0.000300162 0.000322532 0.000676581 26 6 0.000371641 -0.001888111 -0.000382319 27 6 -0.000265464 -0.000747162 0.001519668 28 6 0.000335863 -0.000658378 -0.001092667 29 6 -0.000250531 0.002186205 0.000118189 30 6 0.000023600 0.000405358 -0.000206501 31 6 0.000414624 -0.000512008 -0.001508931 32 1 0.000055430 0.000064327 -0.000028037 33 1 0.000110028 0.000590098 0.000265692 34 1 -0.000398030 0.000193996 0.000944804 35 1 0.000145834 0.000005750 -0.000498610 36 1 0.000346829 0.000157401 -0.000035693 37 1 0.000268031 -0.000078134 -0.000370522 38 1 -0.000268070 0.000638850 0.000424114 39 1 0.000178800 -0.000144817 -0.000737099 40 1 0.000166645 -0.000321260 -0.000517287 41 1 -0.000261845 0.000271041 0.000726243 42 1 0.000079506 -0.000528225 0.000326694 43 1 -0.000312690 0.000766198 -0.000747397 ------------------------------------------------------------------- Cartesian Forces: Max 0.012655640 RMS 0.002301132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007594778 RMS 0.001221662 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=-1.28986579D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03666576 RMS(Int)= 0.00058526 Iteration 2 RMS(Cart)= 0.00091967 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00164 0.00000 -0.00592 -0.00592 3.35623 R2 3.21325 -0.00502 0.00000 -0.01409 -0.01410 3.19915 R3 2.53268 0.00399 0.00000 0.00696 0.00696 2.53965 R4 2.56648 0.00452 0.00000 0.00846 0.00846 2.57494 R5 1.83319 -0.00265 0.00000 -0.00495 -0.00495 1.82824 R6 2.67100 -0.00108 0.00000 -0.00249 -0.00249 2.66851 R7 2.56896 0.00017 0.00000 0.00069 0.00069 2.56965 R8 2.48814 0.00416 0.00000 0.00676 0.00675 2.49489 R9 2.55593 0.00120 0.00000 0.00187 0.00187 2.55780 R10 2.49439 0.00045 0.00000 0.00079 0.00079 2.49518 R11 2.55234 -0.00281 0.00000 -0.00536 -0.00537 2.54697 R12 2.71914 0.00148 0.00000 0.00372 0.00372 2.72286 R13 2.52694 0.00122 0.00000 0.00218 0.00219 2.52913 R14 2.54292 -0.00259 0.00000 -0.00453 -0.00453 2.53839 R15 2.19652 0.00102 0.00000 0.00080 0.00080 2.19732 R16 2.04435 0.00006 0.00000 0.00017 0.00017 2.04452 R17 2.04267 -0.00038 0.00000 -0.00105 -0.00105 2.04162 R18 2.92456 0.00011 0.00000 0.00039 0.00039 2.92496 R19 2.05777 -0.00044 0.00000 -0.00127 -0.00127 2.05650 R20 2.06832 -0.00107 0.00000 -0.00311 -0.00311 2.06521 R21 2.96934 0.00028 0.00000 0.00108 0.00108 2.97042 R22 2.78820 -0.00011 0.00000 -0.00032 -0.00032 2.78788 R23 2.64325 -0.00065 0.00000 -0.00168 -0.00170 2.64156 R24 2.63842 0.00077 0.00000 0.00172 0.00172 2.64014 R25 2.62351 -0.00026 0.00000 -0.00086 -0.00088 2.62263 R26 2.04821 -0.00024 0.00000 -0.00068 -0.00068 2.04753 R27 2.64528 0.00058 0.00000 0.00120 0.00120 2.64649 R28 2.58918 0.00500 0.00000 0.01004 0.01006 2.59924 R29 2.05761 0.00019 0.00000 0.00055 0.00055 2.05816 R30 2.57496 0.00190 0.00000 0.00391 0.00393 2.57888 R31 2.62193 -0.00193 0.00000 -0.00403 -0.00403 2.61790 R32 2.05004 0.00015 0.00000 0.00043 0.00043 2.05047 R33 2.63468 0.00358 0.00000 0.00765 0.00764 2.64232 R34 2.04412 -0.00019 0.00000 -0.00052 -0.00052 2.04360 R35 2.78136 -0.00006 0.00000 -0.00016 -0.00016 2.78120 R36 2.64824 0.00053 0.00000 0.00117 0.00117 2.64941 R37 2.64912 0.00087 0.00000 0.00190 0.00190 2.65101 R38 2.61902 -0.00041 0.00000 -0.00082 -0.00083 2.61820 R39 2.05199 -0.00072 0.00000 -0.00202 -0.00202 2.04997 R40 2.64863 0.00061 0.00000 0.00136 0.00136 2.65000 R41 2.05082 -0.00050 0.00000 -0.00140 -0.00140 2.04942 R42 2.64891 0.00057 0.00000 0.00126 0.00126 2.65017 R43 2.70280 -0.00063 0.00000 -0.00153 -0.00153 2.70127 R44 2.61872 -0.00079 0.00000 -0.00166 -0.00166 2.61705 R45 2.05103 -0.00041 0.00000 -0.00116 -0.00116 2.04988 R46 2.04980 -0.00042 0.00000 -0.00119 -0.00119 2.04861 A1 1.55201 -0.00011 0.00000 -0.00098 -0.00100 1.55101 A2 1.88766 0.00243 0.00000 0.01509 0.01509 1.90275 A3 1.78530 0.00105 0.00000 0.00604 0.00604 1.79134 A4 1.78219 0.00205 0.00000 0.00765 0.00766 1.78985 A5 1.91404 -0.00015 0.00000 -0.00149 -0.00149 1.91255 A6 2.10557 0.00140 0.00000 0.00608 0.00608 2.11165 A7 2.26280 -0.00125 0.00000 -0.00449 -0.00449 2.25831 A8 1.96190 -0.00143 0.00000 -0.00528 -0.00528 1.95662 A9 2.01567 -0.00238 0.00000 -0.00971 -0.00970 2.00597 A10 2.14806 0.00123 0.00000 0.00510 0.00510 2.15316 A11 2.11943 0.00115 0.00000 0.00461 0.00461 2.12404 A12 1.92754 -0.00057 0.00000 -0.00249 -0.00250 1.92504 A13 2.21295 0.00080 0.00000 0.00448 0.00448 2.21742 A14 2.14270 -0.00024 0.00000 -0.00198 -0.00198 2.14071 A15 1.96869 -0.00156 0.00000 -0.00698 -0.00697 1.96172 A16 1.87358 0.00069 0.00000 0.00451 0.00452 1.87810 A17 1.91111 0.00024 0.00000 -0.00079 -0.00079 1.91032 A18 1.91851 0.00039 0.00000 0.00246 0.00247 1.92098 A19 1.87915 0.00064 0.00000 0.00269 0.00268 1.88183 A20 1.91263 -0.00040 0.00000 -0.00193 -0.00194 1.91069 A21 1.83454 -0.00004 0.00000 0.00072 0.00075 1.83529 A22 1.94173 0.00015 0.00000 0.00651 0.00650 1.94823 A23 1.95143 0.00092 0.00000 0.00941 0.00941 1.96084 A24 1.92831 0.00027 0.00000 -0.00207 -0.00211 1.92619 A25 1.95608 -0.00126 0.00000 -0.01237 -0.01238 1.94369 A26 1.85374 -0.00004 0.00000 -0.00215 -0.00224 1.85150 A27 2.09089 -0.00057 0.00000 -0.00189 -0.00188 2.08900 A28 2.11717 0.00126 0.00000 0.00540 0.00540 2.12257 A29 2.07333 -0.00069 0.00000 -0.00344 -0.00345 2.06988 A30 2.08784 -0.00087 0.00000 -0.00532 -0.00539 2.08245 A31 2.12868 -0.00002 0.00000 0.00038 0.00034 2.12902 A32 2.06364 0.00092 0.00000 0.00627 0.00623 2.06988 A33 2.07147 -0.00127 0.00000 -0.00419 -0.00424 2.06723 A34 2.09116 0.00020 0.00000 0.00167 0.00162 2.09279 A35 2.11837 0.00110 0.00000 0.00364 0.00360 2.12197 A36 2.03853 0.00280 0.00000 0.01303 0.01302 2.05155 A37 2.08352 -0.00151 0.00000 -0.00662 -0.00669 2.07683 A38 2.15815 -0.00126 0.00000 -0.00505 -0.00512 2.15303 A39 2.15683 -0.00759 0.00000 -0.02910 -0.02902 2.12781 A40 2.07714 -0.00226 0.00000 -0.00917 -0.00919 2.06794 A41 2.11906 -0.00299 0.00000 -0.01209 -0.01211 2.10696 A42 2.08591 0.00527 0.00000 0.02143 0.02146 2.10737 A43 2.23282 0.00032 0.00000 0.00146 0.00144 2.23426 A44 2.04609 -0.00031 0.00000 -0.00160 -0.00162 2.04447 A45 2.00416 -0.00000 0.00000 0.00031 0.00029 2.00445 A46 1.96393 0.00120 0.00000 0.00476 0.00474 1.96867 A47 2.18896 0.00020 0.00000 0.00064 0.00063 2.18959 A48 2.12930 -0.00141 0.00000 -0.00577 -0.00578 2.12351 A49 1.94528 0.00072 0.00000 0.00294 0.00292 1.94820 A50 2.10203 -0.00076 0.00000 -0.00399 -0.00399 2.09804 A51 2.23580 0.00004 0.00000 0.00100 0.00101 2.23681 A52 2.00157 -0.00038 0.00000 -0.00137 -0.00138 2.00019 A53 2.08922 0.00100 0.00000 0.00396 0.00396 2.09318 A54 2.19232 -0.00063 0.00000 -0.00253 -0.00253 2.18979 A55 2.12703 -0.00122 0.00000 -0.00494 -0.00494 2.12210 A56 2.08094 0.00033 0.00000 0.00123 0.00123 2.08217 A57 2.07522 0.00089 0.00000 0.00370 0.00370 2.07892 A58 2.10845 -0.00059 0.00000 -0.00240 -0.00241 2.10604 A59 2.10348 0.00068 0.00000 0.00359 0.00359 2.10707 A60 2.07123 -0.00009 0.00000 -0.00117 -0.00117 2.07005 A61 2.09237 -0.00061 0.00000 -0.00248 -0.00248 2.08989 A62 2.10196 -0.00030 0.00000 -0.00252 -0.00252 2.09944 A63 2.08886 0.00091 0.00000 0.00500 0.00500 2.09386 A64 2.08964 0.00141 0.00000 0.00583 0.00584 2.09548 A65 2.09481 -0.00053 0.00000 -0.00221 -0.00221 2.09261 A66 2.09873 -0.00088 0.00000 -0.00363 -0.00363 2.09510 A67 2.09374 -0.00098 0.00000 -0.00427 -0.00427 2.08946 A68 2.08823 0.00098 0.00000 0.00519 0.00519 2.09342 A69 2.10121 0.00000 0.00000 -0.00091 -0.00091 2.10030 A70 2.10695 -0.00011 0.00000 -0.00037 -0.00037 2.10657 A71 2.07305 0.00077 0.00000 0.00462 0.00462 2.07768 A72 2.10319 -0.00066 0.00000 -0.00425 -0.00425 2.09894 A73 3.13997 0.00009 0.00000 0.00469 0.00469 3.14466 A74 3.14125 0.00001 0.00000 0.00036 0.00036 3.14161 D1 -0.00381 -0.00011 0.00000 -0.00802 -0.00802 -0.01183 D2 3.09026 -0.00033 0.00000 -0.01707 -0.01711 3.07315 D3 -0.00398 0.00016 0.00000 0.01030 0.01028 0.00630 D4 3.12623 0.00011 0.00000 0.00577 0.00576 3.13198 D5 -2.91536 -0.00032 0.00000 0.00535 0.00535 -2.91001 D6 -0.82793 0.00005 0.00000 0.00677 0.00674 -0.82118 D7 1.24156 0.00071 0.00000 0.01461 0.01463 1.25619 D8 0.00326 -0.00008 0.00000 -0.00273 -0.00272 0.00054 D9 3.13743 -0.00005 0.00000 -0.00185 -0.00185 3.13558 D10 -0.00592 0.00004 0.00000 0.00163 0.00164 -0.00428 D11 3.13374 0.00014 0.00000 0.00543 0.00544 3.13919 D12 -0.00440 -0.00005 0.00000 -0.00139 -0.00139 -0.00579 D13 -3.10779 -0.00005 0.00000 -0.00375 -0.00377 -3.11156 D14 0.00069 0.00007 0.00000 0.00259 0.00258 0.00327 D15 -3.13361 0.00005 0.00000 0.00172 0.00172 -3.13189 D16 0.00688 -0.00001 0.00000 -0.00023 -0.00023 0.00665 D17 -3.13288 -0.00011 0.00000 -0.00386 -0.00385 -3.13672 D18 3.10578 0.00008 0.00000 0.00273 0.00272 3.10849 D19 -0.03398 -0.00002 0.00000 -0.00090 -0.00090 -0.03488 D20 1.78485 0.00002 0.00000 0.00113 0.00113 1.78598 D21 -0.33109 0.00003 0.00000 -0.00069 -0.00069 -0.33178 D22 -2.40616 -0.00003 0.00000 -0.00054 -0.00054 -2.40671 D23 -1.31001 -0.00004 0.00000 -0.00191 -0.00192 -1.31193 D24 2.85723 -0.00002 0.00000 -0.00373 -0.00373 2.85349 D25 0.78216 -0.00008 0.00000 -0.00359 -0.00358 0.77857 D26 0.01084 0.00003 0.00000 0.00335 0.00332 0.01417 D27 -3.08508 0.00019 0.00000 0.01186 0.01183 -3.07324 D28 -0.01428 0.00011 0.00000 0.00483 0.00482 -0.00946 D29 3.14008 0.00005 0.00000 0.00019 0.00017 3.14025 D30 1.14233 -0.00016 0.00000 -0.00451 -0.00452 1.13781 D31 -0.95401 -0.00045 0.00000 -0.01160 -0.01159 -0.96560 D32 -3.01762 0.00022 0.00000 0.00041 0.00040 -3.01721 D33 -3.05064 -0.00004 0.00000 -0.00167 -0.00168 -3.05232 D34 1.13621 -0.00033 0.00000 -0.00876 -0.00875 1.12746 D35 -0.92740 0.00034 0.00000 0.00324 0.00324 -0.92416 D36 -0.96816 0.00008 0.00000 -0.00101 -0.00101 -0.96916 D37 -3.06450 -0.00022 0.00000 -0.00809 -0.00808 -3.07258 D38 1.15508 0.00046 0.00000 0.00391 0.00391 1.15899 D39 -0.06835 0.00056 0.00000 0.06687 0.06687 -0.00147 D40 3.13839 0.00055 0.00000 0.06576 0.06575 -3.07904 D41 1.96239 0.00076 0.00000 0.07045 0.07046 2.03284 D42 -1.11406 0.00075 0.00000 0.06934 0.06934 -1.04472 D43 -2.19563 -0.00063 0.00000 0.05295 0.05295 -2.14268 D44 1.01111 -0.00064 0.00000 0.05183 0.05183 1.06293 D45 0.11940 -0.00017 0.00000 0.00573 0.00571 0.12512 D46 -3.00547 -0.00039 0.00000 -0.00724 -0.00726 -3.01273 D47 -1.93535 0.00010 0.00000 0.00676 0.00679 -1.92856 D48 1.22297 -0.00011 0.00000 -0.00622 -0.00619 1.21678 D49 2.24049 0.00053 0.00000 0.01785 0.01783 2.25832 D50 -0.88438 0.00031 0.00000 0.00487 0.00486 -0.87952 D51 -3.10331 -0.00011 0.00000 -0.00637 -0.00637 -3.10969 D52 -0.04668 0.00033 0.00000 0.01265 0.01264 -0.03403 D53 -0.02523 -0.00003 0.00000 -0.00496 -0.00496 -0.03019 D54 3.03141 0.00042 0.00000 0.01407 0.01406 3.04546 D55 0.06554 -0.00001 0.00000 -0.00135 -0.00136 0.06418 D56 -3.12508 0.00010 0.00000 0.00209 0.00207 -3.12301 D57 -3.01155 -0.00003 0.00000 -0.00250 -0.00252 -3.01407 D58 0.08102 0.00009 0.00000 0.00093 0.00091 0.08193 D59 -3.13714 -0.00027 0.00000 -0.01179 -0.01174 3.13430 D60 -0.06654 0.00022 0.00000 0.00667 0.00668 -0.05986 D61 0.08625 -0.00065 0.00000 -0.02985 -0.02984 0.05641 D62 -3.12633 -0.00017 0.00000 -0.01139 -0.01142 -3.13775 D63 -3.11421 0.00045 0.00000 0.01657 0.01661 -3.09761 D64 0.10723 -0.00004 0.00000 -0.00148 -0.00146 0.10577 D65 0.09916 0.00002 0.00000 -0.00186 -0.00184 0.09731 D66 -2.96259 -0.00047 0.00000 -0.01991 -0.01991 -2.98250 D67 -0.04212 -0.00009 0.00000 -0.00298 -0.00297 -0.04509 D68 3.01588 0.00042 0.00000 0.01589 0.01592 3.03180 D69 3.04383 0.00023 0.00000 0.00719 0.00716 3.05099 D70 -0.04752 0.00008 0.00000 0.00356 0.00355 -0.04398 D71 0.07647 0.00007 0.00000 0.00228 0.00227 0.07873 D72 -3.11690 -0.00009 0.00000 -0.00729 -0.00729 -3.12418 D73 -3.08151 0.00028 0.00000 0.01498 0.01497 -3.06654 D74 0.00831 0.00012 0.00000 0.00541 0.00542 0.01373 D75 0.01123 -0.00018 0.00000 -0.01098 -0.01098 0.00025 D76 3.13918 -0.00009 0.00000 -0.00597 -0.00598 3.13320 D77 -3.11789 -0.00012 0.00000 -0.00597 -0.00597 -3.12386 D78 0.01007 -0.00003 0.00000 -0.00096 -0.00097 0.00910 D79 -3.04736 0.00001 0.00000 0.00009 0.00009 -3.04728 D80 0.09332 0.00001 0.00000 0.00022 0.00022 0.09354 D81 0.10850 -0.00007 0.00000 -0.00511 -0.00512 0.10338 D82 -3.03401 -0.00007 0.00000 -0.00498 -0.00498 -3.03899 D83 -3.13789 -0.00001 0.00000 -0.00068 -0.00068 -3.13857 D84 0.01312 -0.00005 0.00000 -0.00220 -0.00220 0.01091 D85 0.00460 -0.00002 0.00000 -0.00081 -0.00081 0.00380 D86 -3.12757 -0.00005 0.00000 -0.00233 -0.00234 -3.12991 D87 3.13805 0.00002 0.00000 0.00111 0.00111 3.13916 D88 -0.00296 0.00003 0.00000 0.00136 0.00136 -0.00160 D89 -0.00442 0.00003 0.00000 0.00123 0.00123 -0.00319 D90 3.13775 0.00003 0.00000 0.00148 0.00149 3.13924 D91 -0.00150 -0.00000 0.00000 -0.00014 -0.00014 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00057 -0.00057 -3.14042 D93 3.13085 0.00003 0.00000 0.00138 0.00138 3.13223 D94 -0.00751 0.00002 0.00000 0.00096 0.00095 -0.00656 D95 -0.00185 0.00002 0.00000 0.00069 0.00069 -0.00117 D96 3.14148 0.00000 0.00000 0.00005 0.00005 3.14153 D97 3.13653 0.00002 0.00000 0.00110 0.00110 3.13763 D98 -0.00332 0.00001 0.00000 0.00046 0.00046 -0.00286 D99 0.00203 -0.00001 0.00000 -0.00027 -0.00027 0.00176 D100 -3.14030 -0.00001 0.00000 -0.00060 -0.00060 -3.14089 D101 -3.14131 0.00001 0.00000 0.00037 0.00037 -3.14094 D102 -0.00045 0.00000 0.00000 0.00004 0.00004 -0.00041 D103 0.00114 -0.00002 0.00000 -0.00070 -0.00070 0.00044 D104 -3.14105 -0.00002 0.00000 -0.00096 -0.00096 3.14118 D105 -3.13971 -0.00001 0.00000 -0.00038 -0.00038 -3.14009 D106 0.00129 -0.00001 0.00000 -0.00063 -0.00063 0.00066 Item Value Threshold Converged? Maximum Force 0.007595 0.000002 NO RMS Force 0.001222 0.000001 NO Maximum Displacement 0.192304 0.000006 NO RMS Displacement 0.036902 0.000004 NO Predicted change in Energy=-6.662584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187436 5.337025 7.727707 2 9 0 -0.379689 7.438488 1.478235 3 9 0 3.039273 10.159677 4.730177 4 8 0 2.700050 5.922954 5.027117 5 1 0 1.749932 5.742982 4.997597 6 7 0 5.170691 6.094544 1.629411 7 7 0 4.928344 8.148349 2.540161 8 7 0 4.745913 7.189132 3.477532 9 7 0 1.863120 7.712232 8.747853 10 7 0 -0.096740 9.164758 15.949099 11 6 0 5.182018 7.442839 1.453263 12 6 0 4.889678 5.973406 2.913697 13 6 0 4.403729 7.533196 4.834238 14 6 0 2.901309 7.316356 5.136667 15 6 0 2.016289 8.111994 4.109782 16 6 0 1.170545 7.417085 3.240410 17 6 0 0.421182 8.124842 2.311096 18 6 0 0.437259 9.524573 2.268891 19 6 0 1.313378 10.176143 3.105405 20 6 0 2.105754 9.500879 3.987748 21 6 0 2.541885 7.831805 6.471427 22 6 0 2.186172 7.108324 7.598012 23 6 0 1.764107 5.489811 9.359707 24 6 0 1.632842 6.830450 9.734649 25 6 0 1.265124 7.309742 11.076701 26 6 0 1.126213 6.428881 12.158556 27 6 0 0.775778 6.900446 13.413308 28 6 0 0.559383 8.272594 13.605353 29 6 0 0.698905 9.162951 12.530852 30 6 0 1.048856 8.680735 11.280687 31 6 0 0.197631 8.762734 14.898497 32 1 0 5.387688 7.917073 0.502822 33 1 0 4.782889 5.055179 3.472871 34 1 0 1.124773 6.334626 3.227384 35 1 0 -0.275329 10.041611 1.627720 36 1 0 2.548629 8.908662 6.604454 37 1 0 1.615387 4.608210 9.968103 38 1 0 1.297829 5.365156 12.032773 39 1 0 0.671072 6.213713 14.246128 40 1 0 0.531695 10.224066 12.681707 41 1 0 1.158736 9.361075 10.443857 42 1 0 4.668030 8.577966 4.985550 43 1 0 4.977232 6.908733 5.523795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075463 0.000000 3 F 5.741845 5.446953 0.000000 4 O 2.810565 4.937226 4.260642 0.000000 5 H 2.794586 4.449262 4.608808 0.967463 0.000000 6 N 6.831022 5.712771 5.539223 4.204511 4.813509 7 N 6.505901 5.459561 3.522812 4.012808 4.682637 8 N 5.295289 5.507374 3.647722 2.861814 3.657574 9 N 2.605280 7.612652 4.849231 4.212581 4.237355 10 N 9.352020 14.576212 11.691392 11.731198 11.621279 11 C 7.264339 5.561765 4.765578 4.608975 5.218336 12 C 5.557138 5.654489 4.924272 3.043610 3.775413 13 C 4.255265 5.844041 2.961583 2.352149 3.205338 14 C 3.337791 4.915688 2.875543 1.412117 1.954614 15 C 4.562798 3.622065 2.371580 2.470006 2.543890 16 C 5.049411 2.347114 3.637769 2.786419 2.495198 17 C 6.342811 1.343924 4.104499 4.173526 3.828331 18 C 7.099109 2.375771 3.637549 5.069486 4.844520 19 C 6.748831 3.606787 2.370416 4.868825 4.839823 20 C 5.597468 4.090054 1.362598 3.772933 3.907454 21 C 2.815634 5.798470 2.949294 2.398907 2.676293 22 C 1.776041 6.644119 4.273525 2.877268 2.969280 23 C 1.692919 8.397071 6.698227 4.453643 4.369473 24 C 2.562364 8.519880 6.173050 4.911552 4.861683 25 C 3.994750 9.739227 7.179701 6.370217 6.296450 26 C 4.685164 10.833111 8.529915 7.320543 7.220721 27 C 6.063260 12.002939 9.546872 8.659475 8.550607 28 C 6.768666 12.191988 9.406364 9.148191 9.050404 29 C 6.318515 11.238214 8.204956 8.414761 8.339711 30 C 5.010033 9.983586 7.004157 7.031283 6.971307 31 C 8.192377 13.497791 10.649935 10.572162 10.466918 32 H 8.312474 5.868826 5.330559 5.627536 6.177617 33 H 4.991938 6.025857 5.538675 2.739879 3.463625 34 H 4.730473 2.557624 4.533731 2.426934 1.968380 35 H 8.087532 2.609499 4.541560 6.113273 5.825458 36 H 3.761482 6.083960 2.306227 3.380144 3.638878 37 H 2.424415 9.168896 7.764155 5.226700 5.100171 38 H 4.396110 10.886277 8.907748 7.166350 7.059805 39 H 6.749648 12.869470 10.570352 9.444123 9.323135 40 H 7.153094 11.580494 8.337800 9.044007 8.978294 41 H 4.962728 9.297605 6.067975 6.598287 6.565200 42 H 4.916957 6.251330 2.284704 3.305112 4.068486 43 H 3.887217 6.733781 3.867060 2.530615 3.471502 6 7 8 9 10 6 N 0.000000 7 N 2.259714 0.000000 8 N 2.189546 1.353530 0.000000 9 N 8.014309 6.936947 6.029959 0.000000 10 N 15.563595 14.355632 13.523844 7.603212 0.000000 11 C 1.359799 1.320395 2.086198 8.018647 15.522872 12 C 1.320240 2.207124 1.347801 6.798599 14.316801 13 C 3.595673 2.432370 1.440875 4.669382 12.101915 14 C 4.352443 3.397489 2.484246 3.778255 11.371612 15 C 4.491391 3.308338 2.949960 4.657786 12.072391 16 C 4.510609 3.891806 3.590466 5.558659 12.890738 17 C 5.210051 4.513041 4.575962 6.609181 13.687396 18 C 5.880425 4.705043 5.047732 6.877107 13.695354 19 C 5.806623 4.183233 4.565415 6.181447 12.960394 20 C 5.153514 3.448458 3.546116 5.090847 12.167081 21 C 5.777007 4.609798 3.772820 2.378473 9.928010 22 C 6.749763 5.846624 4.851511 1.338358 8.898385 23 C 8.469238 7.974110 6.810201 2.307233 7.770976 24 C 8.874278 8.022335 6.997955 1.343256 6.860017 25 C 10.294729 9.327109 8.359295 2.437854 5.388508 26 C 11.284169 10.484574 9.436121 3.717919 4.832065 27 C 12.602578 11.705827 10.703502 4.858784 3.509791 28 C 13.016576 11.897131 11.012433 5.060538 2.592219 29 C 12.175935 10.896397 10.111223 4.215574 3.509625 30 C 10.808563 9.577613 8.762553 2.831303 4.831225 31 C 14.419404 13.247098 12.393609 6.458161 1.162773 32 H 2.153579 2.101246 3.129006 8.969118 16.438465 33 H 2.151515 3.234008 2.134279 6.588659 14.012698 34 H 4.356674 4.269546 3.728996 5.737467 13.089835 35 H 6.725954 5.612059 6.063935 7.790716 14.349309 36 H 6.288523 4.770702 4.190761 2.548632 9.715243 37 H 9.186031 8.870321 7.654336 3.344449 7.711408 38 H 11.124792 10.537385 9.402569 4.076644 5.631999 39 H 13.395608 12.605429 11.555017 5.822162 3.492607 40 H 12.677794 11.246781 10.568220 4.853577 3.491836 41 H 10.220590 8.840196 8.131104 2.468049 5.649996 42 H 4.205202 2.496450 2.051596 4.771995 11.968574 43 H 3.983285 3.231270 2.078298 4.553883 11.811934 11 12 13 14 15 11 C 0.000000 12 C 2.092262 0.000000 13 C 3.470575 2.521422 0.000000 14 C 4.334178 3.270890 1.547821 0.000000 15 C 4.186491 3.776313 2.561194 1.571876 0.000000 16 C 4.391637 4.002861 3.606557 2.569335 1.397851 17 C 4.885342 4.995924 4.751523 3.845586 2.404122 18 C 5.245150 5.731543 5.126351 4.378574 2.806705 19 C 5.016662 5.521745 4.418632 3.850447 2.400744 20 C 4.485816 4.620269 3.141499 2.593274 1.397104 21 C 5.683622 4.650077 2.497202 1.475282 2.435595 22 C 6.844336 5.526282 3.568826 2.571559 3.633725 23 C 8.832230 7.180119 5.623423 4.739573 5.873768 24 C 9.030671 7.607029 5.673244 4.794429 5.781740 25 C 10.390878 9.030937 6.990645 6.161262 7.053072 26 C 11.492648 9.991924 8.099830 7.296951 8.270905 27 C 12.757422 11.314831 9.336104 8.555328 9.463737 28 C 13.028067 11.762195 9.605111 8.838419 9.608030 29 C 12.073527 10.964736 8.695958 7.933124 8.588040 30 C 10.732832 9.596253 7.357223 6.560648 7.258187 31 C 14.400020 13.169324 10.976900 10.232068 10.960263 32 H 1.081914 3.136586 4.458330 5.292964 4.941102 33 H 3.152624 1.080380 2.852657 3.379569 4.171793 34 H 4.564743 3.795179 3.843189 2.786617 2.175422 35 H 6.047039 6.699352 6.202217 5.461754 3.890445 36 H 5.968094 5.264781 2.909805 2.194133 2.672350 37 H 9.657043 7.896163 6.533526 5.685984 6.837920 38 H 11.459918 9.819821 8.134243 7.344018 8.416358 39 H 13.620454 12.094560 10.210653 9.443096 10.399932 40 H 12.467505 11.509741 9.155118 8.426000 8.952249 41 H 10.034800 9.060879 6.733420 5.948420 6.512764 42 H 3.745631 3.335482 1.088254 2.176189 2.831224 43 H 4.110528 2.774007 1.092862 2.150693 3.494918 16 17 18 19 20 16 C 0.000000 17 C 1.387836 0.000000 18 C 2.433734 1.400460 0.000000 19 C 2.766050 2.373769 1.375457 0.000000 20 C 2.403191 2.746348 2.395601 1.364687 0.000000 21 C 3.534407 4.678847 4.995620 4.281969 3.024017 22 C 4.485033 5.665685 6.107085 5.509701 4.331835 23 C 6.443019 7.643936 8.265561 7.828228 6.712923 24 C 6.537048 7.632347 8.026535 7.432537 6.354661 25 C 7.837597 8.843781 9.119669 8.471137 7.467329 26 C 8.972839 10.017276 10.385732 9.799824 8.784007 27 C 10.193655 11.175151 11.454199 10.829223 9.867739 28 C 10.418131 11.296069 11.406040 10.697707 9.818262 29 C 9.464819 10.276099 10.271663 9.499641 8.664758 30 C 8.139882 9.008694 9.071857 8.315135 7.414623 31 C 11.775752 12.605537 12.654832 11.929780 11.100912 32 H 5.052591 5.289537 5.496344 5.336370 5.042246 33 H 4.322230 5.458667 6.348980 6.196517 5.215018 34 H 1.083504 2.130609 3.401050 3.848078 3.400829 35 H 3.402860 2.150845 1.089133 2.173853 3.395832 36 H 3.929467 4.855237 4.861516 3.921186 2.719193 37 H 7.304075 8.510146 9.210672 8.842495 7.742307 38 H 9.029521 10.143736 10.647756 10.141190 9.081816 39 H 11.082572 12.089659 12.428623 11.841838 10.867296 40 H 9.870428 10.581518 10.436711 9.608272 8.864851 41 H 7.461158 8.259180 8.208369 7.385197 6.526693 42 H 4.077445 5.039220 5.116221 4.164469 2.900454 43 H 4.468012 5.705957 6.168336 5.472514 4.162217 21 22 23 24 25 21 C 0.000000 22 C 1.385334 0.000000 23 C 3.798952 2.429258 0.000000 24 C 3.532378 2.224547 1.398258 0.000000 25 C 4.807413 3.604189 2.551314 1.471748 0.000000 26 C 6.026256 4.731143 3.020317 2.508636 1.402006 27 C 7.223315 5.987495 4.404358 3.777829 2.422130 28 C 7.417379 6.331676 5.217351 4.267838 2.796289 29 C 6.471874 5.546744 4.968176 3.759195 2.422714 30 C 5.106742 4.162699 3.792591 2.480893 1.402856 31 C 8.796458 7.745222 6.621486 5.697270 4.225737 32 H 6.612874 7.825950 9.872505 10.025281 11.365356 33 H 4.660804 5.289153 6.629992 7.230785 8.676173 34 H 3.843639 4.563723 6.223170 6.545875 7.910900 35 H 6.023407 7.092781 9.201185 8.926084 9.955870 36 H 1.085064 2.088001 4.460430 3.867267 4.919851 37 H 4.845277 3.491948 1.081427 2.234537 2.941079 38 H 6.209718 4.847153 2.716291 2.746032 2.167154 39 H 8.158685 6.877013 5.059236 4.653902 3.405795 40 H 6.952076 6.187818 5.913349 4.627559 3.406941 41 H 4.475709 3.772180 4.065530 2.670546 2.149367 42 H 2.699088 3.891583 6.091200 5.900858 7.091564 43 H 2.771458 3.483134 5.201128 5.377952 6.691436 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.411181 1.402318 0.000000 29 C 2.792192 2.429726 1.402411 0.000000 30 C 2.418157 2.791428 2.410443 1.384886 0.000000 31 C 3.717044 2.451155 1.429449 2.452997 3.717507 32 H 12.499241 13.747141 13.968366 12.969595 11.643497 33 H 9.523627 10.875396 11.439273 10.751732 9.383479 34 H 8.931669 10.207595 10.572494 9.733206 8.388426 35 H 11.221169 12.242215 12.136304 10.981778 9.837948 36 H 6.246650 7.316859 7.305770 6.213560 4.916140 37 H 2.890020 4.222407 5.269956 5.305967 4.316167 38 H 1.084798 2.129679 3.386961 3.876860 3.408913 39 H 2.147419 1.084507 2.159179 3.411884 3.875920 40 H 3.876928 3.411930 2.159198 1.084749 2.147599 41 H 3.396912 3.875434 3.396922 2.146217 1.084076 42 H 8.283420 9.433493 9.553807 8.545627 7.262075 43 H 7.686394 8.938495 9.310697 8.513778 7.191240 31 32 33 34 35 31 C 0.000000 32 H 15.326034 0.000000 33 H 12.857508 4.168622 0.000000 34 H 11.957014 5.300927 3.883177 0.000000 35 H 13.340643 6.152139 7.338574 4.273283 0.000000 36 H 8.622044 6.802457 5.445004 4.478574 5.833197 37 H 6.601431 10.713094 7.240228 6.975565 10.132060 38 H 4.578904 12.497159 9.247359 8.860287 11.515606 39 H 2.673432 14.629640 11.589319 11.028744 13.220163 40 H 2.676051 13.312705 11.383879 10.240298 11.084908 41 H 4.596255 10.899236 8.959346 7.825473 8.957898 42 H 10.875897 4.587978 3.835548 4.547350 6.152566 43 H 10.684893 5.137645 2.771232 4.521564 7.251463 36 37 38 39 40 36 H 0.000000 37 H 5.538859 0.000000 38 H 6.602089 2.221862 0.000000 39 H 8.317641 4.665926 2.451901 0.000000 40 H 6.536919 6.330551 4.961561 4.306945 0.000000 41 H 4.108223 4.798395 4.302484 4.959936 2.479094 42 H 2.687390 7.064236 8.446523 10.359714 8.890992 43 H 3.326507 6.028788 7.634620 9.752187 9.054829 41 42 43 41 H 0.000000 42 H 6.536170 0.000000 43 H 6.693422 1.780914 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3142969 0.0582531 0.0551599 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9228883722 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.042026 0.016014 -0.008951 Rot= 0.999999 -0.000202 -0.000101 0.001442 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2812 118. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2272 2149. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54376372 A.U. after 13 cycles NFock= 13 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 -0.000113368 0.001492528 0.001847987 2 9 -0.001210654 -0.000848755 -0.000936483 3 9 0.001191420 0.001494171 0.002479915 4 8 -0.000062410 0.002032384 0.001078409 5 1 0.000645841 -0.000044568 0.000260103 6 7 0.000465078 -0.001024236 -0.001019349 7 7 0.000118798 0.001408237 0.000998977 8 7 0.000297594 0.000270622 -0.002598244 9 7 -0.000544894 -0.000916742 0.002069928 10 7 -0.000011929 -0.000110950 0.000078912 11 6 -0.000674854 -0.001466947 0.002080172 12 6 -0.000009006 0.000703350 0.000146261 13 6 0.000819823 0.000180524 0.001209783 14 6 -0.000951556 -0.002154623 -0.002403977 15 6 0.002079959 0.000175483 0.002223786 16 6 -0.000339232 -0.000131752 -0.000407469 17 6 0.001081628 0.002396705 0.000628078 18 6 -0.000447716 -0.004799661 -0.000012488 19 6 0.001444275 0.006867192 0.000653120 20 6 -0.004141407 -0.005373542 -0.002688663 21 6 -0.000120000 0.000188860 0.000274551 22 6 0.000234167 -0.001095801 -0.002304618 23 6 0.000109034 -0.001949252 -0.002622551 24 6 0.000308668 0.003230537 0.000195191 25 6 -0.000104992 -0.000028004 0.000287335 26 6 0.000139644 -0.000203172 -0.000546464 27 6 -0.000168067 0.000456815 0.000536305 28 6 0.000144062 -0.000640644 -0.000339101 29 6 -0.000157192 0.000299048 0.000437571 30 6 0.000229091 -0.000604053 -0.000479311 31 6 -0.000031172 0.000363712 0.000072750 32 1 -0.000096450 -0.000049620 0.000200561 33 1 0.000018817 -0.000003757 -0.000198275 34 1 -0.000489070 0.000196140 -0.000316051 35 1 -0.000075672 -0.000044310 -0.000183568 36 1 0.000320703 0.000417437 -0.000351093 37 1 0.000030903 -0.000023807 0.000067897 38 1 -0.000052539 0.000079101 0.000053866 39 1 0.000004969 0.000036554 -0.000040039 40 1 0.000018027 -0.000096494 -0.000018300 41 1 -0.000024960 0.000077035 0.000014170 42 1 0.000033632 -0.000563415 -0.000159121 43 1 0.000091007 -0.000192330 -0.000270463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006867192 RMS 0.001358163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003994892 RMS 0.000715717 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= -6.42D-04 DEPred=-6.66D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4657D-01 Trust test= 9.64D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00402 0.01098 0.01138 0.01177 Eigenvalues --- 0.01334 0.01516 0.01538 0.01590 0.01688 Eigenvalues --- 0.01695 0.01700 0.01784 0.01820 0.01928 Eigenvalues --- 0.01990 0.02042 0.02067 0.02069 0.02129 Eigenvalues --- 0.02137 0.02153 0.02171 0.02172 0.02178 Eigenvalues --- 0.02203 0.02206 0.02218 0.02238 0.02241 Eigenvalues --- 0.02255 0.02308 0.02425 0.02453 0.02474 Eigenvalues --- 0.02517 0.02565 0.04294 0.05469 0.05548 Eigenvalues --- 0.06638 0.07647 0.09416 0.12350 0.12890 Eigenvalues --- 0.15977 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.16562 0.17270 0.18542 0.22002 0.22022 Eigenvalues --- 0.22109 0.22971 0.23469 0.23563 0.23661 Eigenvalues --- 0.23817 0.24077 0.24555 0.24958 0.24967 Eigenvalues --- 0.24978 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25888 0.27358 0.27599 0.28536 Eigenvalues --- 0.34068 0.34351 0.34946 0.34960 0.35118 Eigenvalues --- 0.35297 0.35353 0.35368 0.35423 0.35451 Eigenvalues --- 0.35522 0.35531 0.35782 0.35796 0.35880 Eigenvalues --- 0.39650 0.40973 0.41587 0.42343 0.42448 Eigenvalues --- 0.42875 0.43876 0.44245 0.45355 0.45430 Eigenvalues --- 0.46349 0.46565 0.46621 0.46859 0.47547 Eigenvalues --- 0.48194 0.48710 0.51562 0.51730 0.52327 Eigenvalues --- 0.53443 0.53812 0.53947 0.55654 0.56883 Eigenvalues --- 0.59229 0.62709 1.26269 RFO step: Lambda=-2.02262364D-03 EMin= 2.29736293D-03 Quartic linear search produced a step of -0.00883. Iteration 1 RMS(Cart)= 0.10091023 RMS(Int)= 0.00557753 Iteration 2 RMS(Cart)= 0.00979263 RMS(Int)= 0.00008782 Iteration 3 RMS(Cart)= 0.00008273 RMS(Int)= 0.00007760 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35623 -0.00119 0.00005 -0.01437 -0.01432 3.34191 R2 3.19915 -0.00179 0.00012 -0.02897 -0.02886 3.17029 R3 2.53965 0.00173 -0.00006 0.01488 0.01482 2.55446 R4 2.57494 0.00289 -0.00007 0.01991 0.01983 2.59477 R5 1.82824 -0.00063 0.00004 -0.00954 -0.00950 1.81875 R6 2.66851 -0.00215 0.00002 -0.00939 -0.00936 2.65915 R7 2.56965 -0.00013 -0.00001 0.00093 0.00092 2.57057 R8 2.49489 -0.00061 -0.00006 0.01031 0.01025 2.50514 R9 2.55780 -0.00135 -0.00002 0.00048 0.00046 2.55826 R10 2.49518 0.00020 -0.00001 0.00166 0.00165 2.49683 R11 2.54697 0.00002 0.00005 -0.00896 -0.00892 2.53806 R12 2.72286 0.00043 -0.00003 0.00736 0.00733 2.73019 R13 2.52913 0.00152 -0.00002 0.00654 0.00652 2.53565 R14 2.53839 -0.00120 0.00004 -0.00980 -0.00976 2.52863 R15 2.19732 0.00004 -0.00001 0.00138 0.00137 2.19870 R16 2.04452 -0.00022 -0.00000 -0.00035 -0.00035 2.04417 R17 2.04162 -0.00010 0.00001 -0.00205 -0.00204 2.03959 R18 2.92496 0.00086 -0.00000 0.00392 0.00392 2.92888 R19 2.05650 -0.00055 0.00001 -0.00379 -0.00378 2.05272 R20 2.06521 -0.00001 0.00003 -0.00524 -0.00521 2.06000 R21 2.97042 -0.00047 -0.00001 -0.00011 -0.00012 2.97029 R22 2.78788 -0.00040 0.00000 -0.00174 -0.00174 2.78614 R23 2.64156 0.00058 0.00001 -0.00163 -0.00170 2.63986 R24 2.64014 -0.00054 -0.00002 0.00170 0.00177 2.64191 R25 2.62263 -0.00022 0.00001 -0.00215 -0.00230 2.62033 R26 2.04753 -0.00017 0.00001 -0.00165 -0.00164 2.04589 R27 2.64649 -0.00146 -0.00001 -0.00143 -0.00151 2.64497 R28 2.59924 0.00262 -0.00009 0.02241 0.02240 2.62164 R29 2.05816 0.00014 -0.00000 0.00133 0.00132 2.05949 R30 2.57888 0.00145 -0.00003 0.00966 0.00978 2.58866 R31 2.61790 -0.00075 0.00004 -0.00840 -0.00836 2.60954 R32 2.05047 0.00037 -0.00000 0.00183 0.00183 2.05230 R33 2.64232 0.00181 -0.00007 0.01686 0.01679 2.65911 R34 2.04360 0.00005 0.00000 -0.00070 -0.00070 2.04290 R35 2.78120 -0.00006 0.00000 -0.00046 -0.00046 2.78074 R36 2.64941 -0.00006 -0.00001 0.00181 0.00180 2.65121 R37 2.65101 -0.00039 -0.00002 0.00226 0.00224 2.65326 R38 2.61820 0.00045 0.00001 -0.00037 -0.00036 2.61783 R39 2.04997 -0.00009 0.00002 -0.00366 -0.00364 2.04633 R40 2.65000 -0.00037 -0.00001 0.00143 0.00142 2.65142 R41 2.04942 -0.00005 0.00001 -0.00250 -0.00249 2.04694 R42 2.65017 -0.00007 -0.00001 0.00194 0.00193 2.65211 R43 2.70127 0.00023 0.00001 -0.00195 -0.00194 2.69933 R44 2.61705 0.00036 0.00001 -0.00199 -0.00198 2.61508 R45 2.04988 -0.00010 0.00001 -0.00223 -0.00222 2.04766 R46 2.04861 0.00003 0.00001 -0.00188 -0.00187 2.04673 A1 1.55101 0.00056 0.00001 0.00034 0.00034 1.55134 A2 1.90275 0.00027 -0.00013 0.02680 0.02667 1.92942 A3 1.79134 -0.00150 -0.00005 0.00357 0.00351 1.79486 A4 1.78985 -0.00163 -0.00007 0.00546 0.00540 1.79525 A5 1.91255 0.00096 0.00001 0.00132 0.00132 1.91387 A6 2.11165 -0.00018 -0.00005 0.00955 0.00948 2.12113 A7 2.25831 -0.00078 0.00004 -0.01058 -0.01055 2.24776 A8 1.95662 0.00015 0.00005 -0.00777 -0.00769 1.94893 A9 2.00597 0.00180 0.00009 -0.00773 -0.00765 1.99832 A10 2.15316 -0.00085 -0.00005 0.00461 0.00457 2.15773 A11 2.12404 -0.00095 -0.00004 0.00310 0.00306 2.12710 A12 1.92504 0.00037 0.00002 -0.00260 -0.00258 1.92247 A13 2.21742 -0.00036 -0.00004 0.00552 0.00547 2.22290 A14 2.14071 -0.00001 0.00002 -0.00294 -0.00292 2.13779 A15 1.96172 -0.00008 0.00006 -0.01227 -0.01221 1.94951 A16 1.87810 -0.00000 -0.00004 0.00826 0.00826 1.88636 A17 1.91032 -0.00025 0.00001 -0.00551 -0.00551 1.90481 A18 1.92098 0.00021 -0.00002 0.00736 0.00735 1.92833 A19 1.88183 0.00010 -0.00002 0.00436 0.00427 1.88610 A20 1.91069 0.00002 0.00002 -0.00225 -0.00225 1.90844 A21 1.83529 -0.00097 -0.00001 -0.00206 -0.00211 1.83318 A22 1.94823 0.00077 -0.00006 0.01942 0.01935 1.96758 A23 1.96084 0.00034 -0.00008 0.01376 0.01369 1.97452 A24 1.92619 0.00137 0.00002 0.00728 0.00701 1.93320 A25 1.94369 0.00012 0.00011 -0.02285 -0.02275 1.92094 A26 1.85150 -0.00153 0.00002 -0.01510 -0.01519 1.83632 A27 2.08900 0.00132 0.00002 0.00295 0.00283 2.09184 A28 2.12257 -0.00042 -0.00005 0.00775 0.00757 2.13014 A29 2.06988 -0.00088 0.00003 -0.00912 -0.00918 2.06070 A30 2.08245 -0.00026 0.00005 -0.01106 -0.01130 2.07115 A31 2.12902 0.00071 -0.00000 0.00517 0.00518 2.13420 A32 2.06988 -0.00046 -0.00006 0.00729 0.00725 2.07713 A33 2.06723 -0.00027 0.00004 -0.00815 -0.00809 2.05915 A34 2.09279 -0.00035 -0.00001 0.00124 0.00125 2.09404 A35 2.12197 0.00062 -0.00003 0.00791 0.00762 2.12959 A36 2.05155 0.00167 -0.00011 0.02966 0.02955 2.08110 A37 2.07683 -0.00096 0.00006 -0.01641 -0.01643 2.06039 A38 2.15303 -0.00071 0.00005 -0.01216 -0.01220 2.14083 A39 2.12781 -0.00399 0.00026 -0.06434 -0.06367 2.06414 A40 2.06794 -0.00149 0.00008 -0.02143 -0.02174 2.04621 A41 2.10696 -0.00135 0.00011 -0.02567 -0.02595 2.08101 A42 2.10737 0.00287 -0.00019 0.04875 0.04859 2.15596 A43 2.23426 -0.00056 -0.00001 -0.00030 -0.00034 2.23392 A44 2.04447 -0.00021 0.00001 -0.00458 -0.00460 2.03987 A45 2.00445 0.00076 -0.00000 0.00493 0.00489 2.00934 A46 1.96867 -0.00031 -0.00004 0.00676 0.00671 1.97538 A47 2.18959 -0.00043 -0.00001 -0.00089 -0.00092 2.18866 A48 2.12351 0.00075 0.00005 -0.00655 -0.00653 2.11698 A49 1.94820 0.00012 -0.00003 0.00519 0.00515 1.95335 A50 2.09804 -0.00003 0.00004 -0.00648 -0.00645 2.09159 A51 2.23681 -0.00009 -0.00001 0.00138 0.00137 2.23819 A52 2.00019 -0.00052 0.00001 -0.00450 -0.00447 1.99571 A53 2.09318 0.00064 -0.00003 0.00928 0.00924 2.10241 A54 2.18979 -0.00012 0.00002 -0.00478 -0.00476 2.18503 A55 2.12210 0.00011 0.00004 -0.00779 -0.00774 2.11435 A56 2.08217 -0.00016 -0.00001 0.00137 0.00136 2.08353 A57 2.07892 0.00006 -0.00003 0.00642 0.00638 2.08530 A58 2.10604 -0.00005 0.00002 -0.00419 -0.00417 2.10187 A59 2.10707 0.00008 -0.00003 0.00640 0.00637 2.11344 A60 2.07005 -0.00003 0.00001 -0.00219 -0.00218 2.06787 A61 2.08989 -0.00004 0.00002 -0.00429 -0.00427 2.08562 A62 2.09944 0.00002 0.00002 -0.00407 -0.00405 2.09538 A63 2.09386 0.00002 -0.00004 0.00837 0.00832 2.10218 A64 2.09548 0.00007 -0.00005 0.01004 0.00999 2.10547 A65 2.09261 0.00007 0.00002 -0.00341 -0.00339 2.08922 A66 2.09510 -0.00014 0.00003 -0.00663 -0.00660 2.08849 A67 2.08946 -0.00004 0.00004 -0.00732 -0.00728 2.08219 A68 2.09342 0.00002 -0.00005 0.00876 0.00871 2.10213 A69 2.10030 0.00001 0.00001 -0.00144 -0.00143 2.09887 A70 2.10657 -0.00000 0.00000 -0.00065 -0.00065 2.10592 A71 2.07768 0.00008 -0.00004 0.00818 0.00814 2.08582 A72 2.09894 -0.00007 0.00004 -0.00753 -0.00749 2.09144 A73 3.14466 -0.00029 -0.00004 -0.00923 -0.00927 3.13539 A74 3.14161 -0.00002 -0.00000 -0.00047 -0.00047 3.14113 D1 -0.01183 0.00021 0.00007 0.00096 0.00105 -0.01078 D2 3.07315 0.00022 0.00015 -0.01268 -0.01258 3.06057 D3 0.00630 -0.00024 -0.00009 0.00073 0.00063 0.00693 D4 3.13198 -0.00002 -0.00005 0.00620 0.00612 3.13810 D5 -2.91001 -0.00073 -0.00005 -0.00892 -0.00897 -2.91898 D6 -0.82118 0.00074 -0.00006 0.00901 0.00883 -0.81236 D7 1.25619 -0.00045 -0.00013 0.01250 0.01249 1.26868 D8 0.00054 0.00013 0.00002 0.00120 0.00123 0.00177 D9 3.13558 0.00004 0.00002 -0.00174 -0.00172 3.13386 D10 -0.00428 -0.00006 -0.00001 0.00061 0.00059 -0.00369 D11 3.13919 -0.00004 -0.00005 0.00694 0.00689 -3.13710 D12 -0.00579 0.00010 0.00001 0.00265 0.00268 -0.00311 D13 -3.11156 0.00006 0.00003 -0.00466 -0.00468 -3.11624 D14 0.00327 -0.00015 -0.00002 -0.00243 -0.00246 0.00081 D15 -3.13189 -0.00005 -0.00002 0.00044 0.00043 -3.13146 D16 0.00665 -0.00002 0.00000 -0.00217 -0.00216 0.00448 D17 -3.13672 -0.00004 0.00003 -0.00815 -0.00809 3.13837 D18 3.10849 0.00005 -0.00002 0.00652 0.00646 3.11495 D19 -0.03488 0.00003 0.00001 0.00054 0.00053 -0.03435 D20 1.78598 0.00016 -0.00001 0.00773 0.00769 1.79367 D21 -0.33178 -0.00005 0.00001 0.00061 0.00061 -0.33117 D22 -2.40671 0.00007 0.00000 0.00160 0.00163 -2.40507 D23 -1.31193 0.00007 0.00002 -0.00158 -0.00160 -1.31353 D24 2.85349 -0.00015 0.00003 -0.00871 -0.00868 2.84482 D25 0.77857 -0.00003 0.00003 -0.00772 -0.00766 0.77091 D26 0.01417 -0.00011 -0.00003 -0.00252 -0.00257 0.01160 D27 -3.07324 -0.00008 -0.00010 0.01036 0.01025 -3.06300 D28 -0.00946 -0.00008 -0.00004 0.00321 0.00315 -0.00631 D29 3.14025 0.00002 -0.00000 0.00249 0.00247 -3.14046 D30 1.13781 0.00025 0.00004 -0.00583 -0.00583 1.13199 D31 -0.96560 -0.00082 0.00010 -0.03165 -0.03155 -0.99715 D32 -3.01721 0.00013 -0.00000 -0.00330 -0.00325 -3.02047 D33 -3.05232 0.00035 0.00001 0.00160 0.00156 -3.05076 D34 1.12746 -0.00073 0.00008 -0.02422 -0.02417 1.10329 D35 -0.92416 0.00022 -0.00003 0.00412 0.00413 -0.92003 D36 -0.96916 0.00055 0.00001 0.00571 0.00569 -0.96348 D37 -3.07258 -0.00053 0.00007 -0.02011 -0.02004 -3.09262 D38 1.15899 0.00042 -0.00003 0.00823 0.00826 1.16725 D39 -0.00147 -0.00077 -0.00059 -0.14551 -0.14614 -0.14761 D40 -3.07904 -0.00116 -0.00058 -0.17450 -0.17524 3.02891 D41 2.03284 -0.00064 -0.00062 -0.13158 -0.13207 1.90077 D42 -1.04472 -0.00103 -0.00061 -0.16058 -0.16117 -1.20589 D43 -2.14268 -0.00065 -0.00047 -0.16413 -0.16452 -2.30720 D44 1.06293 -0.00104 -0.00046 -0.19312 -0.19361 0.86932 D45 0.12512 -0.00057 -0.00005 -0.01266 -0.01275 0.11237 D46 -3.01273 -0.00050 0.00006 -0.02803 -0.02799 -3.04071 D47 -1.92856 0.00035 -0.00006 -0.00380 -0.00369 -1.93225 D48 1.21678 0.00041 0.00005 -0.01918 -0.01893 1.19785 D49 2.25832 -0.00043 -0.00016 0.00953 0.00921 2.26754 D50 -0.87952 -0.00037 -0.00004 -0.00584 -0.00602 -0.88554 D51 -3.10969 0.00003 0.00006 -0.01435 -0.01437 -3.12406 D52 -0.03403 -0.00005 -0.00011 0.01114 0.01098 -0.02305 D53 -0.03019 0.00042 0.00004 0.01437 0.01417 -0.01602 D54 3.04546 0.00034 -0.00012 0.03987 0.03953 3.08499 D55 0.06418 -0.00071 0.00001 -0.02871 -0.02882 0.03536 D56 -3.12301 0.00015 -0.00002 0.01169 0.01152 -3.11149 D57 -3.01407 -0.00118 0.00002 -0.05782 -0.05784 -3.07190 D58 0.08193 -0.00031 -0.00001 -0.01742 -0.01750 0.06443 D59 3.13430 0.00003 0.00010 -0.01928 -0.01921 3.11510 D60 -0.05986 -0.00009 -0.00006 0.00267 0.00246 -0.05740 D61 0.05641 0.00007 0.00026 -0.04386 -0.04367 0.01274 D62 -3.13775 -0.00005 0.00010 -0.02190 -0.02200 3.12343 D63 -3.09761 -0.00026 -0.00015 0.01027 0.01004 -3.08757 D64 0.10577 -0.00012 0.00001 -0.00842 -0.00843 0.09734 D65 0.09731 -0.00015 0.00002 -0.01173 -0.01178 0.08553 D66 -2.98250 -0.00001 0.00018 -0.03041 -0.03025 -3.01275 D67 -0.04509 0.00022 0.00003 0.00762 0.00765 -0.03743 D68 3.03180 0.00007 -0.00014 0.02713 0.02695 3.05875 D69 3.05099 0.00087 -0.00006 0.04845 0.04823 3.09922 D70 -0.04398 -0.00001 -0.00003 0.00698 0.00696 -0.03701 D71 0.07873 0.00002 -0.00002 0.00466 0.00460 0.08333 D72 -3.12418 -0.00000 0.00006 -0.00970 -0.00964 -3.13382 D73 -3.06654 -0.00004 -0.00013 0.01972 0.01959 -3.04694 D74 0.01373 -0.00006 -0.00005 0.00536 0.00535 0.01909 D75 0.00025 0.00024 0.00010 -0.00235 -0.00226 -0.00201 D76 3.13320 0.00014 0.00005 -0.00151 -0.00146 3.13174 D77 -3.12386 0.00000 0.00005 -0.00827 -0.00823 -3.13209 D78 0.00910 -0.00010 0.00001 -0.00743 -0.00744 0.00166 D79 -3.04728 -0.00010 -0.00000 -0.00616 -0.00616 -3.05344 D80 0.09354 -0.00009 -0.00000 -0.00558 -0.00558 0.08796 D81 0.10338 0.00002 0.00005 -0.00698 -0.00693 0.09645 D82 -3.03899 0.00002 0.00004 -0.00640 -0.00636 -3.04534 D83 -3.13857 -0.00000 0.00001 -0.00114 -0.00113 -3.13970 D84 0.01091 -0.00001 0.00002 -0.00386 -0.00384 0.00707 D85 0.00380 -0.00001 0.00001 -0.00171 -0.00170 0.00209 D86 -3.12991 -0.00002 0.00002 -0.00443 -0.00442 -3.13432 D87 3.13916 -0.00000 -0.00001 0.00156 0.00155 3.14071 D88 -0.00160 0.00000 -0.00001 0.00222 0.00221 0.00061 D89 -0.00319 0.00000 -0.00001 0.00212 0.00211 -0.00108 D90 3.13924 0.00001 -0.00001 0.00278 0.00277 -3.14117 D91 -0.00164 0.00001 0.00000 0.00008 0.00008 -0.00156 D92 -3.14042 0.00000 0.00001 -0.00080 -0.00079 -3.14121 D93 3.13223 0.00001 -0.00001 0.00278 0.00276 3.13499 D94 -0.00656 0.00001 -0.00001 0.00190 0.00189 -0.00467 D95 -0.00117 0.00000 -0.00001 0.00119 0.00118 0.00002 D96 3.14153 0.00000 -0.00000 0.00022 0.00022 -3.14143 D97 3.13763 0.00001 -0.00001 0.00204 0.00204 3.13966 D98 -0.00286 0.00001 -0.00000 0.00108 0.00107 -0.00179 D99 0.00176 -0.00001 0.00000 -0.00079 -0.00078 0.00098 D100 -3.14089 -0.00000 0.00001 -0.00107 -0.00107 3.14123 D101 -3.14094 -0.00001 -0.00000 0.00018 0.00018 -3.14075 D102 -0.00041 -0.00000 -0.00000 -0.00010 -0.00010 -0.00051 D103 0.00044 0.00000 0.00001 -0.00088 -0.00088 -0.00044 D104 3.14118 -0.00000 0.00001 -0.00154 -0.00153 3.13965 D105 -3.14009 -0.00000 0.00000 -0.00060 -0.00060 -3.14069 D106 0.00066 -0.00001 0.00001 -0.00126 -0.00126 -0.00060 Item Value Threshold Converged? Maximum Force 0.003995 0.000002 NO RMS Force 0.000716 0.000001 NO Maximum Displacement 0.659808 0.000006 NO RMS Displacement 0.105277 0.000004 NO Predicted change in Energy=-1.209197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.160592 5.344343 7.726162 2 9 0 -0.134955 7.505643 1.237168 3 9 0 2.690118 10.145425 5.066967 4 8 0 2.686649 5.897910 5.012558 5 1 0 1.749199 5.683604 4.973200 6 7 0 5.183629 6.036580 1.667940 7 7 0 4.928260 8.101522 2.538182 8 7 0 4.733385 7.159788 3.491003 9 7 0 1.850917 7.730835 8.728563 10 7 0 -0.031960 9.156318 15.956540 11 6 0 5.195889 7.381325 1.463268 12 6 0 4.885734 5.937370 2.955883 13 6 0 4.378904 7.517162 4.845234 14 6 0 2.871189 7.288601 5.122231 15 6 0 1.988597 8.100480 4.106122 16 6 0 1.276991 7.426961 3.110400 17 6 0 0.522941 8.169054 2.214064 18 6 0 0.401215 9.559408 2.319631 19 6 0 1.133500 10.232234 3.286948 20 6 0 1.918380 9.496458 4.134955 21 6 0 2.515467 7.817003 6.451890 22 6 0 2.159261 7.106868 7.581373 23 6 0 1.759353 5.509912 9.346686 24 6 0 1.630031 6.860318 9.720482 25 6 0 1.275050 7.337463 11.066457 26 6 0 1.143101 6.445342 12.141168 27 6 0 0.806128 6.910475 13.401782 28 6 0 0.598650 8.284081 13.598673 29 6 0 0.729345 9.187143 12.532361 30 6 0 1.065221 8.709570 11.277721 31 6 0 0.251217 8.768520 14.896751 32 1 0 5.413802 7.839958 0.508123 33 1 0 4.778298 5.033310 3.535560 34 1 0 1.323892 6.351733 2.992988 35 1 0 -0.302708 10.063955 1.658072 36 1 0 2.542206 8.895734 6.574736 37 1 0 1.623868 4.629977 9.959907 38 1 0 1.305535 5.382891 12.009160 39 1 0 0.706193 6.216389 14.227350 40 1 0 0.568073 10.247310 12.687841 41 1 0 1.166576 9.398669 10.448298 42 1 0 4.639533 8.560596 4.997750 43 1 0 4.947734 6.897760 5.538849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.214417 0.000000 3 F 5.513811 5.442136 0.000000 4 O 2.819011 4.979942 4.247865 0.000000 5 H 2.804130 4.563749 4.560918 0.962439 0.000000 6 N 6.805880 5.534532 5.886730 4.176195 4.779606 7 N 6.494394 5.261545 3.947350 4.000407 4.677827 8 N 5.277469 5.375884 3.946218 2.845451 3.644365 9 N 2.606923 7.753412 4.465623 4.226908 4.278347 10 N 9.331536 14.811997 11.268134 11.737922 11.656159 11 C 7.251632 5.337085 5.187079 4.592849 5.203993 12 C 5.525726 5.533605 5.194722 3.011220 3.737889 13 C 4.235776 5.778685 3.131921 2.348127 3.208373 14 C 3.326492 4.917085 2.863090 1.407162 1.963947 15 C 4.553083 3.618591 2.365831 2.481979 2.578842 16 C 5.140361 2.347080 3.635262 2.818392 2.594667 17 C 6.406569 1.351764 4.091669 4.203724 3.910755 18 C 7.077624 2.382678 3.623582 5.087398 4.886752 19 C 6.682292 3.639351 2.366234 4.916947 4.890048 20 C 5.495043 4.071450 1.373093 3.782852 3.907574 21 C 2.804239 5.857901 2.714787 2.404973 2.706488 22 C 1.768463 6.758061 3.979557 2.887651 2.999399 23 C 1.677648 8.563623 6.377327 4.449167 4.376945 24 C 2.560662 8.688973 5.794042 4.920084 4.892397 25 C 3.989271 9.931331 6.773548 6.380801 6.331497 26 C 4.662592 11.029728 8.131925 7.314322 7.233766 27 C 6.041523 12.215470 9.136929 8.656832 8.569457 28 C 6.750415 12.407698 8.979357 9.152865 9.082128 29 C 6.317842 11.452329 7.777856 8.437863 8.393796 30 C 5.013797 10.183446 6.578407 7.055971 7.026470 31 C 8.172395 13.723272 10.220996 10.576814 10.499405 32 H 8.301299 5.606423 5.789360 5.612384 6.165719 33 H 4.950785 5.961132 5.730570 2.702601 3.415425 34 H 4.910991 2.557861 4.534321 2.478250 2.132726 35 H 8.072441 2.598126 4.536982 6.127377 5.864117 36 H 3.752838 6.131001 1.963918 3.383520 3.675807 37 H 2.405828 9.351423 7.449693 5.216649 5.098342 38 H 4.367685 11.073251 8.531872 7.150186 7.056344 39 H 6.718719 13.081076 10.162967 9.430590 9.327970 40 H 7.154960 11.795291 7.911459 9.072795 9.040916 41 H 4.983538 9.493285 5.642478 6.641778 6.642128 42 H 4.892205 6.168520 2.513303 3.302101 4.078200 43 H 3.868541 6.686382 3.983319 2.527684 3.467673 6 7 8 9 10 6 N 0.000000 7 N 2.255331 0.000000 8 N 2.188121 1.353775 0.000000 9 N 7.989359 6.923024 6.005560 0.000000 10 N 15.527370 14.344640 13.493860 7.604005 0.000000 11 C 1.360287 1.321268 2.091578 8.005967 15.509221 12 C 1.325662 2.204503 1.343082 6.763909 14.267531 13 C 3.596512 2.442490 1.444754 4.638600 12.066635 14 C 4.341320 3.401424 2.478966 3.773878 11.370967 15 C 4.518035 3.331675 2.965997 4.639240 12.067719 16 C 4.390406 3.756891 3.487535 5.655571 13.027945 17 C 5.154387 4.417742 4.514093 6.662901 13.789064 18 C 5.975491 4.761021 5.089006 6.820536 13.649740 19 C 6.052127 4.415970 4.737166 6.031820 12.768495 20 C 5.358989 3.681699 3.714695 4.921708 11.986217 21 C 5.759788 4.606476 3.757385 2.373245 9.930838 22 C 6.727629 5.838704 4.833223 1.341810 8.896355 23 C 8.424142 7.944440 6.771704 2.307153 7.758560 24 C 8.840251 8.000271 6.966125 1.338093 6.849982 25 C 10.261647 9.309200 8.329415 2.439696 5.378608 26 C 11.233052 10.454076 9.392866 3.714751 4.825684 27 C 12.554252 11.680256 10.663445 4.858349 3.503283 28 C 12.977507 11.879113 10.978391 5.058877 2.591911 29 C 12.157398 10.894635 10.093991 4.224647 3.507926 30 C 10.791388 9.574567 8.745870 2.841382 4.826462 31 C 14.380320 13.230791 12.359973 6.456189 1.163499 32 H 2.156462 2.103642 3.134194 8.960005 16.432977 33 H 2.158436 3.229733 2.127419 6.543201 13.943405 34 H 4.092998 4.032378 3.539154 5.922541 13.332581 35 H 6.805860 5.655861 6.095577 7.750702 14.329804 36 H 6.263267 4.755817 4.162233 2.544374 9.732034 37 H 9.132751 8.834740 7.610241 3.344111 7.693447 38 H 11.063803 10.498309 9.352353 4.070945 5.622229 39 H 13.334861 12.570450 11.505539 5.817267 3.489721 40 H 12.667747 11.253053 10.557672 4.863561 3.497813 41 H 10.224238 8.854536 8.132569 2.491483 5.642335 42 H 4.213589 2.518648 2.059456 4.731156 11.927816 43 H 3.972557 3.233175 2.075638 4.523114 11.765489 11 12 13 14 15 11 C 0.000000 12 C 2.099786 0.000000 13 C 3.481898 2.514412 0.000000 14 C 4.335993 3.252273 1.549895 0.000000 15 C 4.217652 3.794140 2.569069 1.571812 0.000000 16 C 4.251222 3.907145 3.555229 2.570617 1.396951 17 C 4.797984 4.956276 4.713435 3.840170 2.394313 18 C 5.335382 5.799559 5.135313 4.371715 2.799964 19 C 5.287391 5.712681 4.509160 3.879794 2.438568 20 C 4.727977 4.781476 3.236709 2.599459 1.398040 21 C 5.679861 4.623121 2.478638 1.474360 2.420863 22 C 6.835762 5.495138 3.547057 2.566563 3.618530 23 C 8.801150 7.127366 5.581592 4.716559 5.850393 24 C 9.009350 7.563811 5.635228 4.782031 5.760869 25 C 10.372856 8.987698 6.954841 6.154988 7.038296 26 C 11.459438 9.931506 8.052942 7.277558 8.247200 27 C 12.728701 11.256418 9.292326 8.541571 9.445827 28 C 13.008368 11.711325 9.565625 8.832072 9.595530 29 C 12.072109 10.933688 8.671795 7.943676 8.588833 30 C 10.730804 9.567362 7.333432 6.570444 7.256407 31 C 14.381674 13.117869 10.937855 10.227201 10.949997 32 H 1.081727 3.144873 4.470542 5.297062 4.974485 33 H 3.159423 1.079302 2.836245 3.352750 4.185154 34 H 4.288643 3.586055 3.757944 2.793837 2.176929 35 H 6.121194 6.755216 6.209802 5.456794 3.885647 36 H 5.955046 5.228780 2.874908 2.191090 2.651974 37 H 9.618843 7.836160 6.487368 5.659259 6.815000 38 H 11.416848 9.751261 8.082236 7.315244 8.385098 39 H 13.580730 12.024657 10.158982 9.420193 10.374662 40 H 12.474838 11.486026 9.136883 8.443741 8.959501 41 H 10.051658 9.052570 6.727069 5.977047 6.525658 42 H 3.767331 3.333340 1.086252 2.181859 2.834461 43 H 4.111663 2.756430 1.090104 2.153687 3.500819 16 17 18 19 20 16 C 0.000000 17 C 1.386619 0.000000 18 C 2.437135 1.399659 0.000000 19 C 2.814484 2.404283 1.387313 0.000000 20 C 2.396646 2.720124 2.366675 1.369861 0.000000 21 C 3.584900 4.696091 4.957983 4.214265 2.923229 22 C 4.568419 5.710848 6.065607 5.409453 4.200709 23 C 6.542095 7.711942 8.223287 7.707947 6.563534 24 C 6.643712 7.699660 7.972933 7.280572 6.183081 25 C 7.956560 8.923121 9.066840 8.301837 7.288405 26 C 9.084948 10.094711 10.330072 9.630050 8.602896 27 C 10.315087 11.261850 11.401529 10.651344 9.684962 28 C 10.545078 11.385443 11.352631 10.507761 9.631901 29 C 9.600599 10.370456 10.224778 9.313067 8.486807 30 C 8.270131 9.095940 9.022777 8.134840 7.236448 31 C 11.906723 12.699754 12.602854 11.734922 10.914466 32 H 4.904653 5.190285 5.600366 5.636120 5.302441 33 H 4.262567 5.448606 6.412714 6.354147 5.334614 34 H 1.082636 2.133285 3.404985 3.896275 3.398059 35 H 3.399771 2.140437 1.089833 2.178129 3.374942 36 H 3.969847 4.860140 4.809389 3.818408 2.588930 37 H 7.406699 8.586921 9.174311 8.726634 7.596015 38 H 9.130550 10.213670 10.589997 9.981117 8.905061 39 H 11.197226 12.172327 12.371845 11.661989 10.681043 40 H 10.009211 10.678071 10.392344 9.417893 8.691315 41 H 7.598985 8.350380 8.166201 7.209776 6.358701 42 H 4.019192 4.984831 5.112072 4.244230 3.004151 43 H 4.433031 5.678836 6.174023 5.544200 4.230973 21 22 23 24 25 21 C 0.000000 22 C 1.380907 0.000000 23 C 3.778124 2.413820 0.000000 24 C 3.518940 2.217355 1.407141 0.000000 25 C 4.802377 3.602890 2.555798 1.471505 0.000000 26 C 6.011051 4.718256 3.010636 2.503802 1.402959 27 C 7.214197 5.978855 4.394772 3.772705 2.419907 28 C 7.414099 6.326867 5.207940 4.258076 2.786704 29 C 6.483799 5.557381 4.973075 3.759257 2.422392 30 C 5.117474 4.174754 3.801122 2.482687 1.404043 31 C 8.794765 7.740573 6.610311 5.686485 4.215128 32 H 6.612809 7.820507 9.843999 10.007207 11.351661 33 H 4.623238 5.246675 6.565848 7.176546 8.619529 34 H 3.940922 4.724547 6.423999 6.753633 8.133569 35 H 5.997632 7.063366 9.170942 8.888263 9.921733 36 H 1.086033 2.088062 4.445262 3.856255 4.920310 37 H 4.822683 3.475495 1.081057 2.243164 2.945608 38 H 6.186443 4.827654 2.703859 2.743380 2.170246 39 H 8.142065 6.861004 5.042731 4.645425 3.401712 40 H 6.970353 6.202441 5.918226 4.626520 3.405277 41 H 4.504715 3.802241 4.085017 2.680994 2.154636 42 H 2.679386 3.865253 6.042793 5.852542 7.045921 43 H 2.755825 3.462833 5.156696 5.338035 6.651045 26 27 28 29 30 26 C 0.000000 27 C 1.385297 0.000000 28 C 2.408674 1.403070 0.000000 29 C 2.800304 2.438239 1.403434 0.000000 30 C 2.424527 2.795623 2.405317 1.383839 0.000000 31 C 3.712929 2.448507 1.428424 2.448304 3.709912 32 H 12.470429 13.723741 13.955123 12.974642 11.646915 33 H 9.448015 10.800196 11.371158 10.704708 9.340391 34 H 9.150445 10.436631 10.804652 9.969587 8.617604 35 H 11.183918 12.210187 12.106129 10.958288 9.810364 36 H 6.240760 7.318728 7.313496 6.234154 4.932972 37 H 2.878296 4.209023 5.257772 5.308997 4.323401 38 H 1.082872 2.126574 3.382771 3.883049 3.414607 39 H 2.143703 1.083191 2.163827 3.420366 3.878809 40 H 3.883873 3.420651 2.164444 1.083575 2.144817 41 H 3.404188 3.878672 3.389647 2.139913 1.083085 42 H 8.229688 9.383264 9.506896 8.511902 7.227443 43 H 7.633514 8.887001 9.262677 8.482057 7.161789 31 32 33 34 35 31 C 0.000000 32 H 15.314931 0.000000 33 H 12.787608 4.176903 0.000000 34 H 12.193894 5.011660 3.737050 0.000000 35 H 13.313436 6.240756 7.392494 4.267133 0.000000 36 H 8.632540 6.794448 5.399539 4.559073 5.799298 37 H 6.586663 10.677257 7.168358 7.182784 10.107437 38 H 4.572991 12.457483 9.164288 9.068094 11.473613 39 H 2.677400 14.595025 11.502004 11.252144 13.183641 40 H 2.677032 13.327489 11.343546 10.475541 11.065608 41 H 4.585160 10.921337 8.937945 8.055446 8.936972 42 H 10.830086 4.612545 3.820865 4.460002 6.151364 43 H 10.636134 5.139373 2.741906 4.462261 7.256194 36 37 38 39 40 36 H 0.000000 37 H 5.522627 0.000000 38 H 6.588048 2.206275 0.000000 39 H 8.313383 4.644340 2.444238 0.000000 40 H 6.564603 6.333305 4.966591 4.317116 0.000000 41 H 4.141230 4.815399 4.310692 4.961863 2.468592 42 H 2.645370 7.011919 8.388874 10.303008 8.863367 43 H 3.294165 5.978017 7.577953 9.692522 9.028234 41 42 43 41 H 0.000000 42 H 6.517075 0.000000 43 H 6.682395 1.775612 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3187596 0.0586678 0.0551266 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2802.9258245530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-4146.chk" B after Tr= 0.008683 0.012633 -0.006646 Rot= 1.000000 -0.000576 0.000184 -0.000649 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= 37552332. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1703 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2704 2515. Error on total polarization charges = 0.00929 SCF Done: E(RAPF) = -1753.54179976 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000905079 -0.000453403 -0.002876491 2 9 -0.000175205 0.001911173 0.002492408 3 9 0.004518007 0.004590770 -0.003382247 4 8 0.004614765 0.001073554 0.000477965 5 1 -0.005179621 0.001104725 -0.000952149 6 7 -0.000252911 -0.002786264 0.001806283 7 7 -0.000623353 0.004413033 0.001847740 8 7 0.001300563 0.004001235 -0.001117333 9 7 -0.000517735 -0.002462394 0.001516619 10 7 0.000421000 -0.000318911 -0.001652048 11 6 -0.001556021 -0.004126899 0.007111755 12 6 0.002205357 -0.000108899 -0.007169395 13 6 -0.001251236 -0.000672850 -0.004785577 14 6 -0.001850876 0.004293078 -0.000692245 15 6 0.000466822 0.000678697 0.001386569 16 6 -0.000209292 -0.000391216 0.000712666 17 6 0.000152698 0.001490093 -0.002917709 18 6 0.001220415 -0.001702995 -0.001002347 19 6 -0.001907911 -0.003224237 -0.001276523 20 6 -0.001293365 -0.002211313 0.000596120 21 6 -0.000331854 -0.003139945 0.005229310 22 6 0.001706436 0.002219583 -0.003439209 23 6 -0.001541940 0.000354055 0.003765228 24 6 -0.000027314 -0.000402271 0.001038110 25 6 0.000198645 -0.000698076 -0.000513182 26 6 -0.000353831 0.002758398 -0.000403877 27 6 0.000080622 0.002046198 -0.001404827 28 6 -0.000256395 0.000490202 0.000848815 29 6 0.000234260 -0.003112754 0.000477386 30 6 0.000406288 -0.001645630 -0.000583233 31 6 -0.000769027 0.000383224 0.003197904 32 1 -0.000179063 -0.000097505 0.000208844 33 1 -0.000115499 -0.001026394 -0.000652195 34 1 0.000783469 -0.000697140 0.000003422 35 1 -0.000183983 0.000054530 -0.000066401 36 1 -0.001081766 -0.002935371 0.000527096 37 1 -0.000339858 0.000108604 0.000888383 38 1 0.000332901 -0.000942357 -0.000569531 39 1 -0.000262484 0.000257524 0.001151142 40 1 -0.000230676 0.000378971 0.000806846 41 1 0.000346827 -0.000263072 -0.001184752 42 1 -0.000235843 0.001885823 -0.000566405 43 1 0.000832903 -0.001073577 0.001117064 ------------------------------------------------------------------- Cartesian Forces: Max 0.007169395 RMS 0.002055802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011599930 RMS 0.002269516 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= 1.96D-03 DEPred=-1.21D-03 R=-1.62D+00 Trust test=-1.62D+00 RLast= 4.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00867 0.01112 0.01137 0.01178 Eigenvalues --- 0.01423 0.01519 0.01543 0.01580 0.01688 Eigenvalues --- 0.01697 0.01700 0.01786 0.01819 0.01944 Eigenvalues --- 0.02024 0.02066 0.02067 0.02088 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02172 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02254 Eigenvalues --- 0.02278 0.02313 0.02442 0.02451 0.02511 Eigenvalues --- 0.02548 0.03312 0.04392 0.05494 0.06500 Eigenvalues --- 0.06957 0.07463 0.09314 0.11901 0.12815 Eigenvalues --- 0.15991 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16102 Eigenvalues --- 0.16399 0.17000 0.19628 0.22001 0.22038 Eigenvalues --- 0.22132 0.22975 0.23474 0.23566 0.23665 Eigenvalues --- 0.23804 0.24075 0.24637 0.24964 0.24988 Eigenvalues --- 0.24989 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.25882 0.26995 0.27442 0.28025 0.31067 Eigenvalues --- 0.34331 0.34363 0.34949 0.34960 0.35277 Eigenvalues --- 0.35307 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35527 0.35780 0.35792 0.35878 0.36328 Eigenvalues --- 0.39673 0.40985 0.41557 0.42372 0.42422 Eigenvalues --- 0.42828 0.43938 0.44303 0.45354 0.45513 Eigenvalues --- 0.46242 0.46593 0.46660 0.46844 0.47526 Eigenvalues --- 0.48219 0.48536 0.51528 0.51681 0.52269 Eigenvalues --- 0.53720 0.53830 0.54060 0.55581 0.56983 Eigenvalues --- 0.59384 0.63016 1.26304 RFO step: Lambda=-5.40108742D-04 EMin= 2.29961271D-03 Quartic linear search produced a step of -0.72177. Iteration 1 RMS(Cart)= 0.08192184 RMS(Int)= 0.00326491 Iteration 2 RMS(Cart)= 0.00522181 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00001902 RMS(Int)= 0.00004206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34191 0.00139 0.01034 -0.00530 0.00504 3.34695 R2 3.17029 0.00458 0.02083 -0.00739 0.01344 3.18373 R3 2.55446 -0.00265 -0.01069 0.00460 -0.00609 2.54837 R4 2.59477 0.00241 -0.01431 0.01013 -0.00418 2.59059 R5 1.81875 0.00484 0.00685 -0.00071 0.00614 1.82489 R6 2.65915 -0.00204 0.00676 -0.00724 -0.00048 2.65867 R7 2.57057 -0.00060 -0.00066 -0.00038 -0.00104 2.56953 R8 2.50514 -0.00646 -0.00740 -0.00105 -0.00844 2.49669 R9 2.55826 -0.00351 -0.00033 -0.00339 -0.00372 2.55454 R10 2.49683 -0.00024 -0.00119 0.00049 -0.00070 2.49614 R11 2.53806 0.00428 0.00644 0.00007 0.00650 2.54456 R12 2.73019 -0.00179 -0.00529 0.00137 -0.00392 2.72627 R13 2.53565 0.00164 -0.00471 0.00438 -0.00033 2.53533 R14 2.52863 0.00094 0.00704 -0.00349 0.00355 2.53218 R15 2.19870 -0.00171 -0.00099 -0.00002 -0.00101 2.19769 R16 2.04417 -0.00026 0.00025 -0.00073 -0.00048 2.04369 R17 2.03959 0.00052 0.00147 -0.00031 0.00116 2.04075 R18 2.92888 0.00059 -0.00283 0.00382 0.00100 2.92987 R19 2.05272 0.00168 0.00273 -0.00078 0.00196 2.05467 R20 2.06000 0.00176 0.00376 0.00009 0.00385 2.06385 R21 2.97029 0.00059 0.00009 -0.00072 -0.00063 2.96966 R22 2.78614 0.00378 0.00126 0.00171 0.00296 2.78910 R23 2.63986 0.00125 0.00123 0.00124 0.00252 2.64238 R24 2.64191 0.00165 -0.00128 0.00083 -0.00047 2.64144 R25 2.62033 0.00046 0.00166 -0.00091 0.00082 2.62115 R26 2.04589 0.00073 0.00118 -0.00020 0.00099 2.04687 R27 2.64497 -0.00437 0.00109 -0.00562 -0.00451 2.64046 R28 2.62164 -0.00186 -0.01617 0.00833 -0.00790 2.61375 R29 2.05949 0.00018 -0.00096 0.00076 -0.00020 2.05929 R30 2.58866 0.00099 -0.00706 0.00520 -0.00192 2.58674 R31 2.60954 0.00144 0.00604 -0.00239 0.00365 2.61319 R32 2.05230 -0.00288 -0.00132 -0.00103 -0.00235 2.04996 R33 2.65911 -0.00131 -0.01212 0.00619 -0.00593 2.65318 R34 2.04290 0.00046 0.00050 0.00029 0.00079 2.04369 R35 2.78074 -0.00009 0.00033 -0.00032 0.00001 2.78076 R36 2.65121 -0.00102 -0.00130 -0.00027 -0.00157 2.64964 R37 2.65326 -0.00206 -0.00162 -0.00132 -0.00294 2.65032 R38 2.61783 0.00145 0.00026 0.00144 0.00170 2.61953 R39 2.04633 0.00104 0.00263 -0.00028 0.00234 2.04868 R40 2.65142 -0.00168 -0.00103 -0.00127 -0.00229 2.64913 R41 2.04694 0.00074 0.00179 -0.00016 0.00164 2.04857 R42 2.65211 -0.00102 -0.00139 -0.00026 -0.00165 2.65045 R43 2.69933 0.00151 0.00140 0.00096 0.00236 2.70169 R44 2.61508 0.00189 0.00143 0.00114 0.00257 2.61765 R45 2.04766 0.00052 0.00160 -0.00035 0.00125 2.04891 R46 2.04673 0.00077 0.00135 0.00021 0.00156 2.04829 A1 1.55134 0.00147 -0.00024 0.00325 0.00297 1.55431 A2 1.92942 -0.00395 -0.01925 0.00120 -0.01805 1.91137 A3 1.79486 -0.00310 -0.00254 -0.00780 -0.01033 1.78452 A4 1.79525 -0.00488 -0.00390 -0.00907 -0.01296 1.78229 A5 1.91387 0.00151 -0.00095 0.00493 0.00397 1.91785 A6 2.12113 -0.00280 -0.00684 -0.00126 -0.00809 2.11304 A7 2.24776 0.00129 0.00761 -0.00351 0.00412 2.25188 A8 1.94893 0.00303 0.00555 0.00213 0.00765 1.95658 A9 1.99832 0.00550 0.00552 0.01031 0.01583 2.01415 A10 2.15773 -0.00273 -0.00330 -0.00471 -0.00800 2.14973 A11 2.12710 -0.00277 -0.00221 -0.00563 -0.00784 2.11926 A12 1.92247 0.00097 0.00186 0.00163 0.00348 1.92595 A13 2.22290 -0.00157 -0.00395 -0.00241 -0.00635 2.21655 A14 2.13779 0.00060 0.00211 0.00078 0.00289 2.14069 A15 1.94951 0.00316 0.00881 0.00041 0.00923 1.95874 A16 1.88636 -0.00135 -0.00596 -0.00058 -0.00655 1.87981 A17 1.90481 -0.00066 0.00398 -0.00368 0.00030 1.90511 A18 1.92833 -0.00129 -0.00531 0.00119 -0.00412 1.92422 A19 1.88610 -0.00062 -0.00308 0.00156 -0.00149 1.88461 A20 1.90844 0.00076 0.00162 0.00105 0.00268 1.91112 A21 1.83318 0.00418 0.00152 -0.00184 -0.00022 1.83296 A22 1.96758 -0.00369 -0.01397 -0.00054 -0.01445 1.95313 A23 1.97452 -0.00543 -0.00988 -0.01039 -0.02019 1.95433 A24 1.93320 -0.00404 -0.00506 0.00649 0.00138 1.93458 A25 1.92094 0.00025 0.01642 -0.00151 0.01479 1.93573 A26 1.83632 0.00835 0.01096 0.00788 0.01873 1.85504 A27 2.09184 -0.00976 -0.00204 -0.00648 -0.00851 2.08333 A28 2.13014 0.01160 -0.00546 0.01329 0.00785 2.13799 A29 2.06070 -0.00188 0.00663 -0.00667 0.00007 2.06077 A30 2.07115 0.00209 0.00816 -0.00175 0.00662 2.07777 A31 2.13420 -0.00156 -0.00374 0.00256 -0.00120 2.13300 A32 2.07713 -0.00051 -0.00523 -0.00044 -0.00570 2.07143 A33 2.05915 0.00119 0.00584 -0.00112 0.00463 2.06378 A34 2.09404 -0.00101 -0.00090 -0.00147 -0.00245 2.09159 A35 2.12959 -0.00020 -0.00550 0.00239 -0.00302 2.12657 A36 2.08110 -0.00093 -0.02133 0.01128 -0.01004 2.07106 A37 2.06039 0.00045 0.01186 -0.00673 0.00517 2.06556 A38 2.14083 0.00048 0.00881 -0.00446 0.00438 2.14521 A39 2.06414 0.00368 0.04596 -0.02289 0.02293 2.08707 A40 2.04621 0.00604 0.01569 -0.00368 0.01193 2.05814 A41 2.08101 -0.00327 0.01873 -0.01463 0.00403 2.08503 A42 2.15596 -0.00279 -0.03507 0.01825 -0.01698 2.13897 A43 2.23392 -0.00301 0.00025 -0.00572 -0.00547 2.22845 A44 2.03987 0.00264 0.00332 0.00141 0.00473 2.04459 A45 2.00934 0.00038 -0.00353 0.00432 0.00079 2.01014 A46 1.97538 -0.00314 -0.00484 -0.00247 -0.00732 1.96805 A47 2.18866 0.00072 0.00067 -0.00074 -0.00006 2.18860 A48 2.11698 0.00245 0.00471 0.00327 0.00799 2.12498 A49 1.95335 -0.00111 -0.00372 0.00018 -0.00358 1.94977 A50 2.09159 0.00141 0.00466 0.00060 0.00526 2.09686 A51 2.23819 -0.00030 -0.00099 -0.00064 -0.00163 2.23656 A52 1.99571 -0.00026 0.00323 -0.00294 0.00025 1.99596 A53 2.10241 -0.00051 -0.00667 0.00362 -0.00304 2.09938 A54 2.18503 0.00076 0.00343 -0.00073 0.00271 2.18774 A55 2.11435 0.00219 0.00559 0.00081 0.00640 2.12075 A56 2.08353 -0.00093 -0.00098 -0.00112 -0.00211 2.08143 A57 2.08530 -0.00127 -0.00461 0.00031 -0.00429 2.08101 A58 2.10187 0.00086 0.00301 -0.00020 0.00281 2.10468 A59 2.11344 -0.00091 -0.00460 0.00059 -0.00401 2.10943 A60 2.06787 0.00006 0.00158 -0.00039 0.00119 2.06905 A61 2.08562 0.00089 0.00308 -0.00018 0.00291 2.08853 A62 2.09538 0.00054 0.00292 0.00022 0.00314 2.09853 A63 2.10218 -0.00143 -0.00601 -0.00004 -0.00605 2.09613 A64 2.10547 -0.00212 -0.00721 0.00030 -0.00692 2.09856 A65 2.08922 0.00071 0.00245 0.00017 0.00262 2.09184 A66 2.08849 0.00140 0.00477 -0.00047 0.00430 2.09279 A67 2.08219 0.00153 0.00525 -0.00013 0.00512 2.08731 A68 2.10213 -0.00154 -0.00629 0.00004 -0.00624 2.09589 A69 2.09887 0.00001 0.00103 0.00009 0.00112 2.09999 A70 2.10592 0.00011 0.00047 -0.00010 0.00037 2.10629 A71 2.08582 -0.00107 -0.00588 0.00063 -0.00525 2.08057 A72 2.09144 0.00096 0.00541 -0.00053 0.00488 2.09633 A73 3.13539 0.00059 0.00669 -0.00580 0.00089 3.13628 A74 3.14113 0.00002 0.00034 -0.00062 -0.00028 3.14085 D1 -0.01078 0.00019 -0.00076 0.01387 0.01310 0.00232 D2 3.06057 0.00066 0.00908 0.01504 0.02409 3.08467 D3 0.00693 -0.00024 -0.00046 -0.01545 -0.01594 -0.00901 D4 3.13810 -0.00010 -0.00442 -0.00163 -0.00604 3.13206 D5 -2.91898 0.00194 0.00647 -0.00130 0.00520 -2.91378 D6 -0.81236 -0.00235 -0.00637 0.00514 -0.00127 -0.81362 D7 1.26868 0.00195 -0.00902 0.00753 -0.00148 1.26720 D8 0.00177 0.00004 -0.00089 0.00472 0.00384 0.00561 D9 3.13386 0.00012 0.00124 0.00143 0.00268 3.13654 D10 -0.00369 -0.00001 -0.00043 -0.00124 -0.00165 -0.00534 D11 -3.13710 -0.00020 -0.00498 -0.00093 -0.00589 3.14019 D12 -0.00311 0.00004 -0.00193 0.00493 0.00296 -0.00015 D13 -3.11624 0.00001 0.00338 -0.00051 0.00290 -3.11334 D14 0.00081 -0.00004 0.00178 -0.00604 -0.00428 -0.00347 D15 -3.13146 -0.00012 -0.00031 -0.00283 -0.00313 -3.13460 D16 0.00448 -0.00000 0.00156 -0.00234 -0.00079 0.00369 D17 3.13837 0.00017 0.00584 -0.00265 0.00319 3.14156 D18 3.11495 -0.00006 -0.00466 0.00367 -0.00097 3.11397 D19 -0.03435 0.00011 -0.00038 0.00336 0.00300 -0.03135 D20 1.79367 -0.00051 -0.00555 0.00219 -0.00335 1.79032 D21 -0.33117 0.00002 -0.00044 0.00084 0.00040 -0.33077 D22 -2.40507 0.00026 -0.00118 0.00198 0.00078 -2.40429 D23 -1.31353 -0.00053 0.00115 -0.00454 -0.00337 -1.31690 D24 2.84482 0.00000 0.00626 -0.00589 0.00038 2.84520 D25 0.77091 0.00024 0.00553 -0.00475 0.00077 0.77168 D26 0.01160 -0.00005 0.00185 -0.00805 -0.00621 0.00539 D27 -3.06300 -0.00043 -0.00740 -0.00899 -0.01641 -3.07941 D28 -0.00631 -0.00016 -0.00227 -0.00399 -0.00627 -0.01258 D29 -3.14046 -0.00004 -0.00178 0.00257 0.00077 -3.13970 D30 1.13199 0.00036 0.00421 -0.00188 0.00236 1.13434 D31 -0.99715 0.00447 0.02277 -0.00368 0.01910 -0.97805 D32 -3.02047 -0.00349 0.00235 -0.01623 -0.01392 -3.03439 D33 -3.05076 -0.00013 -0.00113 -0.00152 -0.00262 -3.05338 D34 1.10329 0.00398 0.01744 -0.00333 0.01413 1.11741 D35 -0.92003 -0.00398 -0.00298 -0.01588 -0.01889 -0.93892 D36 -0.96348 -0.00034 -0.00411 0.00141 -0.00268 -0.96616 D37 -3.09262 0.00376 0.01446 -0.00040 0.01406 -3.07855 D38 1.16725 -0.00420 -0.00596 -0.01295 -0.01895 1.14830 D39 -0.14761 0.00172 0.10548 -0.01105 0.09442 -0.05320 D40 3.02891 0.00314 0.12648 -0.01572 0.11083 3.13973 D41 1.90077 0.00192 0.09532 -0.00938 0.08584 1.98661 D42 -1.20589 0.00334 0.11632 -0.01405 0.10225 -1.10364 D43 -2.30720 0.00498 0.11874 -0.00320 0.11554 -2.19166 D44 0.86932 0.00640 0.13974 -0.00788 0.13195 1.00127 D45 0.11237 0.00142 0.00920 -0.01547 -0.00624 0.10612 D46 -3.04071 0.00165 0.02020 -0.01375 0.00647 -3.03424 D47 -1.93225 -0.00059 0.00267 -0.00562 -0.00293 -1.93519 D48 1.19785 -0.00035 0.01366 -0.00389 0.00978 1.20763 D49 2.26754 -0.00071 -0.00665 -0.01703 -0.02370 2.24383 D50 -0.88554 -0.00048 0.00435 -0.01530 -0.01099 -0.89654 D51 -3.12406 0.00014 0.01037 -0.00023 0.01014 -3.11392 D52 -0.02305 0.00053 -0.00793 0.01042 0.00246 -0.02059 D53 -0.01602 -0.00095 -0.01023 0.00466 -0.00538 -0.02140 D54 3.08499 -0.00056 -0.02853 0.01531 -0.01306 3.07193 D55 0.03536 0.00363 0.02080 0.01180 0.03268 0.06804 D56 -3.11149 -0.00099 -0.00831 -0.00312 -0.01141 -3.12291 D57 -3.07190 0.00519 0.04174 0.00721 0.04906 -3.02284 D58 0.06443 0.00056 0.01263 -0.00771 0.00496 0.06939 D59 3.11510 0.00124 0.01386 0.00946 0.02336 3.13845 D60 -0.05740 0.00038 -0.00178 0.00215 0.00044 -0.05696 D61 0.01274 0.00089 0.03152 -0.00091 0.03067 0.04341 D62 3.12343 0.00003 0.01588 -0.00821 0.00775 3.13118 D63 -3.08757 -0.00050 -0.00725 -0.01236 -0.01955 -3.10711 D64 0.09734 -0.00061 0.00608 -0.01483 -0.00871 0.08864 D65 0.08553 0.00034 0.00850 -0.00492 0.00361 0.08914 D66 -3.01275 0.00023 0.02183 -0.00739 0.01445 -2.99830 D67 -0.03743 -0.00064 -0.00552 0.00172 -0.00378 -0.04122 D68 3.05875 -0.00052 -0.01945 0.00427 -0.01515 3.04360 D69 3.09922 -0.00458 -0.03481 -0.01071 -0.04535 3.05387 D70 -0.03701 0.00011 -0.00503 0.00446 -0.00062 -0.03764 D71 0.08333 -0.00016 -0.00332 -0.00039 -0.00371 0.07963 D72 -3.13382 0.00013 0.00696 0.00064 0.00760 -3.12622 D73 -3.04694 -0.00040 -0.01414 -0.00208 -0.01623 -3.06317 D74 0.01909 -0.00011 -0.00386 -0.00105 -0.00492 0.01417 D75 -0.00201 0.00028 0.00163 0.01479 0.01641 0.01440 D76 3.13174 0.00015 0.00106 0.00790 0.00894 3.14068 D77 -3.13209 0.00011 0.00594 -0.00047 0.00547 -3.12662 D78 0.00166 -0.00002 0.00537 -0.00737 -0.00200 -0.00034 D79 -3.05344 -0.00007 0.00445 -0.00859 -0.00414 -3.05758 D80 0.08796 -0.00009 0.00403 -0.00842 -0.00438 0.08357 D81 0.09645 0.00006 0.00500 -0.00128 0.00373 0.10017 D82 -3.04534 0.00004 0.00459 -0.00110 0.00348 -3.04186 D83 -3.13970 -0.00000 0.00081 -0.00051 0.00031 -3.13939 D84 0.00707 0.00004 0.00277 -0.00111 0.00167 0.00874 D85 0.00209 0.00002 0.00123 -0.00068 0.00055 0.00264 D86 -3.13432 0.00006 0.00319 -0.00128 0.00191 -3.13241 D87 3.14071 -0.00002 -0.00112 0.00017 -0.00095 3.13976 D88 0.00061 -0.00002 -0.00160 0.00063 -0.00096 -0.00035 D89 -0.00108 -0.00004 -0.00152 0.00034 -0.00118 -0.00226 D90 -3.14117 -0.00004 -0.00200 0.00080 -0.00120 3.14081 D91 -0.00156 0.00001 -0.00006 0.00043 0.00037 -0.00119 D92 -3.14121 0.00002 0.00057 0.00007 0.00064 -3.14058 D93 3.13499 -0.00003 -0.00199 0.00101 -0.00098 3.13401 D94 -0.00467 -0.00002 -0.00136 0.00065 -0.00071 -0.00538 D95 0.00002 -0.00003 -0.00085 0.00017 -0.00069 -0.00067 D96 -3.14143 -0.00000 -0.00016 0.00015 -0.00000 -3.14144 D97 3.13966 -0.00003 -0.00147 0.00053 -0.00094 3.13872 D98 -0.00179 -0.00001 -0.00077 0.00052 -0.00026 -0.00204 D99 0.00098 0.00000 0.00057 -0.00050 0.00006 0.00104 D100 3.14123 0.00002 0.00077 -0.00024 0.00053 -3.14143 D101 -3.14075 -0.00002 -0.00013 -0.00049 -0.00062 -3.14137 D102 -0.00051 -0.00001 0.00007 -0.00022 -0.00015 -0.00066 D103 -0.00044 0.00003 0.00063 0.00024 0.00088 0.00044 D104 3.13965 0.00003 0.00111 -0.00022 0.00088 3.14053 D105 -3.14069 0.00002 0.00043 -0.00002 0.00041 -3.14028 D106 -0.00060 0.00001 0.00091 -0.00048 0.00042 -0.00018 Item Value Threshold Converged? Maximum Force 0.011600 0.000002 NO RMS Force 0.002270 0.000001 NO Maximum Displacement 0.522993 0.000006 NO RMS Displacement 0.083198 0.000004 NO Predicted change in Energy=-7.860724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174524 5.369217 7.710668 2 9 0 -0.321205 7.411711 1.422986 3 9 0 2.917721 10.205973 4.790211 4 8 0 2.701459 5.948708 5.041827 5 1 0 1.755209 5.757952 5.013952 6 7 0 5.184422 6.042903 1.662640 7 7 0 4.937755 8.122623 2.527808 8 7 0 4.748869 7.182917 3.481041 9 7 0 1.876076 7.737671 8.748417 10 7 0 -0.070441 9.117954 15.970887 11 6 0 5.192467 7.387482 1.460350 12 6 0 4.896443 5.954775 2.949052 13 6 0 4.404207 7.552042 4.832442 14 6 0 2.898152 7.338832 5.132686 15 6 0 2.006358 8.125540 4.105393 16 6 0 1.203538 7.414013 3.208503 17 6 0 0.444350 8.114220 2.282620 18 6 0 0.407614 9.510893 2.264596 19 6 0 1.233321 10.207478 3.128331 20 6 0 2.025253 9.519801 4.007921 21 6 0 2.548425 7.859962 6.468529 22 6 0 2.188958 7.136220 7.590681 23 6 0 1.739192 5.510706 9.332049 24 6 0 1.632512 6.854102 9.725915 25 6 0 1.269258 7.319855 11.073680 26 6 0 1.106326 6.423615 12.139593 27 6 0 0.761300 6.883084 13.401096 28 6 0 0.575220 8.256377 13.612386 29 6 0 0.737726 9.162256 12.554015 30 6 0 1.082182 8.691659 11.297564 31 6 0 0.219511 8.734713 14.911858 32 1 0 5.401174 7.840219 0.500634 33 1 0 4.789187 5.051162 3.530599 34 1 0 1.186807 6.331301 3.182265 35 1 0 -0.308608 10.001201 1.605707 36 1 0 2.570400 8.936382 6.601218 37 1 0 1.578655 4.624362 9.930559 38 1 0 1.252743 5.358785 11.998170 39 1 0 0.637722 6.185171 14.221356 40 1 0 0.593345 10.223901 12.720251 41 1 0 1.208954 9.384203 10.473444 42 1 0 4.670605 8.597457 4.967833 43 1 0 4.977312 6.936604 5.529265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.066498 0.000000 3 F 5.698739 5.443964 0.000000 4 O 2.781400 4.936890 4.270174 0.000000 5 H 2.756668 4.465585 4.602867 0.965688 0.000000 6 N 6.789108 5.678292 5.678977 4.194387 4.803331 7 N 6.486812 5.420579 3.679585 4.005898 4.679869 8 N 5.273188 5.476640 3.769070 2.855033 3.652717 9 N 2.602992 7.654817 4.779638 4.197672 4.228490 10 N 9.344737 14.649764 11.624131 11.712041 11.605044 11 C 7.228268 5.513852 4.919993 4.593710 5.205593 12 C 5.515860 5.628089 5.037647 3.032771 3.764293 13 C 4.245044 5.828687 3.042166 2.348164 3.204512 14 C 3.324006 4.912376 2.887589 1.406908 1.954379 15 C 4.541323 3.622486 2.372290 2.469550 2.548339 16 C 5.039196 2.347960 3.638030 2.784234 2.511279 17 C 6.323943 1.348541 4.096463 4.170996 3.838036 18 C 7.066481 2.376141 3.628017 5.065955 4.843505 19 C 6.729966 3.625060 2.366231 4.894284 4.860680 20 C 5.564169 4.078210 1.370879 3.778746 3.903400 21 C 2.808296 5.821787 2.908075 2.389936 2.676459 22 C 1.771132 6.664629 4.218662 2.858234 2.954200 23 C 1.684758 8.391206 6.637979 4.418576 4.325200 24 C 2.561226 8.547899 6.103113 4.889077 4.839339 25 C 3.991784 9.781304 7.108382 6.349370 6.276623 26 C 4.676342 10.856327 8.461726 7.290286 7.186023 27 C 6.055573 12.038537 9.478348 8.632187 8.520444 28 C 6.761933 12.251470 9.333757 9.126923 9.031477 29 C 6.317400 11.317488 8.131321 8.403339 8.335293 30 C 5.009756 10.055598 6.928780 7.019978 6.967308 31 C 8.185705 13.564378 10.577934 10.551748 10.449307 32 H 8.276577 5.812054 5.492249 5.611481 6.164328 33 H 4.940708 6.010851 5.626818 2.729103 3.450349 34 H 4.733670 2.556648 4.538131 2.428686 2.001721 35 H 8.055543 2.595959 4.537863 6.106564 5.820707 36 H 3.756630 6.123731 2.238803 3.372695 3.645047 37 H 2.416151 9.151917 7.705236 5.187898 5.048686 38 H 4.385483 10.886980 8.844324 7.130042 7.013638 39 H 6.739184 12.892719 10.502940 9.411625 9.284804 40 H 7.152902 11.677885 8.263690 9.037677 8.982298 41 H 4.968437 9.388444 5.991188 6.597928 6.576788 42 H 4.916818 6.236192 2.385681 3.301346 4.069945 43 H 3.882119 6.720232 3.934067 2.528446 3.469397 6 7 8 9 10 6 N 0.000000 7 N 2.265964 0.000000 8 N 2.189959 1.351805 0.000000 9 N 8.001601 6.943921 6.025441 0.000000 10 N 15.549773 14.380163 13.526506 7.606457 0.000000 11 C 1.359735 1.320900 2.078898 8.014799 15.532174 12 C 1.321194 2.208781 1.346523 6.777460 14.291390 13 C 3.596370 2.433428 1.442681 4.664844 12.105351 14 C 4.352893 3.399955 2.485436 3.778521 11.377365 15 C 4.517135 3.328944 2.966433 4.661018 12.086684 16 C 4.485206 3.861327 3.563292 5.589964 12.938504 17 C 5.209896 4.500097 4.564255 6.633110 13.734670 18 C 5.933566 4.745393 5.074022 6.880453 13.720254 19 C 5.924790 4.293027 4.650962 6.172393 12.954462 20 C 5.250667 3.553239 3.627218 5.066611 12.151789 21 C 5.774665 4.615969 3.771662 2.380104 9.936589 22 C 6.731257 5.844789 4.841949 1.341637 8.902809 23 C 8.424528 7.959310 6.788869 2.306239 7.769246 24 C 8.848193 8.021628 6.987006 1.339971 6.857459 25 C 10.272623 9.334572 8.353120 2.439190 5.386148 26 C 11.249104 10.485842 9.424181 3.717436 4.829395 27 C 12.572241 11.713565 10.695705 4.860089 3.505748 28 C 12.997717 11.912912 11.009806 5.061569 2.592628 29 C 12.170682 10.919977 10.115627 4.219936 3.511426 30 C 10.801668 9.596763 8.764641 2.835227 4.832206 31 C 14.402706 13.266543 12.393011 6.459590 1.162966 32 H 2.151183 2.098558 3.120957 8.970104 16.459038 33 H 2.151518 3.234429 2.132712 6.552035 13.961216 34 H 4.286415 4.207939 3.674616 5.782302 13.148953 35 H 6.770875 5.648332 6.085859 7.804788 14.394279 36 H 6.292446 4.781133 4.189972 2.555281 9.736412 37 H 9.130843 8.849978 7.628417 3.343443 7.706974 38 H 11.079228 10.531185 9.385726 4.075358 5.627135 39 H 13.357173 12.608849 11.543457 5.822099 3.487631 40 H 12.681856 11.277196 10.577285 4.858210 3.497194 41 H 10.227360 8.867280 8.140661 2.476255 5.650631 42 H 4.208806 2.500111 2.053679 4.779272 11.992316 43 H 3.973962 3.227529 2.075591 4.541180 11.801084 11 12 13 14 15 11 C 0.000000 12 C 2.087226 0.000000 13 C 3.466906 2.518077 0.000000 14 C 4.330393 3.267574 1.550421 0.000000 15 C 4.206219 3.794989 2.570444 1.571476 0.000000 16 C 4.355261 3.979226 3.591728 2.565121 1.398285 17 C 4.873284 4.992841 4.743217 3.839954 2.400520 18 C 5.296273 5.767498 5.138452 4.375679 2.804232 19 C 5.139006 5.615700 4.473237 3.875336 2.426252 20 C 4.590005 4.698334 3.195518 2.604549 1.397791 21 C 5.682962 4.640005 2.493096 1.475928 2.439012 22 C 6.831191 5.501910 3.562039 2.566272 3.627579 23 C 8.798355 7.134991 5.613896 4.724393 5.850357 24 C 9.015395 7.575481 5.667054 4.789005 5.774651 25 C 10.383268 9.001639 6.988195 6.160281 7.053330 26 C 11.474834 9.952429 8.095914 7.290062 8.261657 27 C 12.746414 11.278581 9.334887 8.552219 9.460653 28 C 13.028658 11.733586 9.604408 8.839865 9.614998 29 C 12.085691 10.947062 8.698193 7.941564 8.606010 30 C 10.740861 9.577932 7.357471 6.567618 7.273370 31 C 14.404457 13.141936 10.977478 10.235028 10.970123 32 H 1.081473 3.131198 4.454386 5.288896 4.959887 33 H 3.147532 1.079916 2.845593 3.372851 4.186446 34 H 4.486181 3.735981 3.816406 2.783516 2.177871 35 H 6.092166 6.728350 6.214566 5.459954 3.889164 36 H 5.975186 5.257259 2.899623 2.194578 2.684166 37 H 9.614516 7.843416 6.522718 5.668246 6.809827 38 H 11.431653 9.773346 8.129561 7.332314 8.397547 39 H 13.602740 12.052163 10.208156 9.436334 10.390905 40 H 12.489298 11.498627 9.158550 8.438418 8.978613 41 H 10.054409 9.054006 6.737014 5.963273 6.540042 42 H 3.746841 3.333204 1.087286 2.180115 2.839845 43 H 4.099469 2.761888 1.092142 2.154522 3.502506 16 17 18 19 20 16 C 0.000000 17 C 1.387053 0.000000 18 C 2.433385 1.397272 0.000000 19 C 2.794774 2.391533 1.383134 0.000000 20 C 2.397629 2.729757 2.378238 1.368844 0.000000 21 C 3.554625 4.691867 4.998170 4.289202 3.013863 22 C 4.500189 5.672359 6.097495 5.500767 4.306324 23 C 6.434852 7.625572 8.229429 7.797544 6.670909 24 C 6.555469 7.642138 8.014375 7.411653 6.321049 25 C 7.866015 8.865338 9.118281 8.453888 7.438834 26 C 8.986362 10.022788 10.369911 9.774282 8.749565 27 C 10.215987 11.190918 11.447799 10.807594 9.837764 28 C 10.456823 11.331414 11.418154 10.684348 9.795131 29 C 9.519029 10.328891 10.300614 9.496400 8.649930 30 C 8.190238 9.055908 9.095092 8.310049 7.396898 31 C 11.818674 12.646470 12.672453 11.918404 11.080294 32 H 5.013418 5.274530 5.553230 5.466234 5.149651 33 H 4.306238 5.460530 6.378883 6.276431 5.275974 34 H 1.083159 2.130588 3.399862 3.876831 3.398710 35 H 3.398394 2.141461 1.089730 2.176805 3.383679 36 H 3.961872 4.883270 4.879958 3.932481 2.713439 37 H 7.287585 8.482731 9.166052 8.806858 7.696910 38 H 9.026883 10.131033 10.615871 10.108622 9.041842 39 H 11.095635 12.095124 12.412795 11.814774 10.833248 40 H 9.936858 10.649746 10.481583 9.613259 8.857246 41 H 7.527352 8.323885 8.248841 7.391147 6.518260 42 H 4.064029 5.030419 5.129810 4.217921 2.961425 43 H 4.455919 5.698704 6.177958 5.520920 4.207380 21 22 23 24 25 21 C 0.000000 22 C 1.382839 0.000000 23 C 3.791254 2.424242 0.000000 24 C 3.530045 2.224511 1.404003 0.000000 25 C 4.809927 3.607055 2.554826 1.471512 0.000000 26 C 6.025256 4.729957 3.019309 2.507594 1.402128 27 C 7.225551 5.988589 4.404184 3.777142 2.421911 28 C 7.421952 6.334022 5.216783 4.264845 2.793527 29 C 6.481337 5.553879 4.971701 3.758505 2.422470 30 C 5.114798 4.169571 3.796495 2.479831 1.402487 31 C 8.802206 7.748130 6.621021 5.694494 4.223198 32 H 6.614707 7.815544 9.840256 10.014043 11.363662 33 H 4.641315 5.252897 6.570424 7.183114 8.627568 34 H 3.871736 4.591986 6.228832 6.579615 7.953520 35 H 6.032792 7.089843 9.168119 8.922442 9.966032 36 H 1.084790 2.089287 4.459104 3.870305 4.930421 37 H 4.836860 3.486679 1.081476 2.239758 2.944169 38 H 6.205772 4.843731 2.714390 2.746514 2.168121 39 H 8.158556 6.875804 5.057021 4.652533 3.405027 40 H 6.963804 6.196147 5.916678 4.626171 3.406103 41 H 4.489636 3.784726 4.072826 2.672005 2.150687 42 H 2.701784 3.895269 6.096523 5.908354 7.105124 43 H 2.763024 3.473356 5.194206 5.367157 6.681099 26 27 28 29 30 26 C 0.000000 27 C 1.386198 0.000000 28 C 2.410438 1.401857 0.000000 29 C 2.794238 2.431610 1.402560 0.000000 30 C 2.419426 2.792626 2.409333 1.385200 0.000000 31 C 3.716593 2.450401 1.429671 2.451686 3.716070 32 H 12.486707 13.742870 13.977878 12.991517 11.659860 33 H 9.463713 10.816955 11.387421 10.711557 9.344562 34 H 8.958165 10.242560 10.623907 9.800290 8.452237 35 H 11.214451 12.247390 12.164946 11.030144 9.878324 36 H 6.255487 7.329885 7.321177 6.232616 4.932580 37 H 2.887946 4.220724 5.268231 5.308687 4.319501 38 H 1.084113 2.129132 3.385376 3.878221 3.409984 39 H 2.147134 1.084058 2.159779 3.413658 3.876672 40 H 3.878465 3.413623 2.160413 1.084237 2.147269 41 H 3.398775 3.876485 3.395080 2.144782 1.083911 42 H 8.298422 9.452072 9.571667 8.563684 7.276754 43 H 7.677508 8.929913 9.298229 8.501454 7.178129 31 32 33 34 35 31 C 0.000000 32 H 15.340571 0.000000 33 H 12.805605 4.163419 0.000000 34 H 12.012302 5.218129 3.838910 0.000000 35 H 13.376717 6.204244 7.361767 4.264970 0.000000 36 H 8.639102 6.814102 5.426476 4.515530 5.863246 37 H 6.599665 10.671312 7.172807 6.971848 10.088376 38 H 4.577557 12.472383 9.181548 8.869629 11.488827 39 H 2.674296 14.618067 11.524449 11.053704 13.214092 40 H 2.675925 13.346018 11.349538 10.318804 11.153304 41 H 4.593512 10.927742 8.932883 7.904555 9.017784 42 H 10.895628 4.589446 3.828303 4.523335 6.169842 43 H 10.672531 5.126725 2.754078 4.499191 7.261336 36 37 38 39 40 36 H 0.000000 37 H 5.537291 0.000000 38 H 6.607762 2.218245 0.000000 39 H 8.328921 4.661803 2.450249 0.000000 40 H 6.558126 6.333091 4.962415 4.308901 0.000000 41 H 4.128948 4.804944 4.304730 4.960540 2.476330 42 H 2.682103 7.069250 8.461467 10.378389 8.908947 43 H 3.307782 6.022352 7.629460 9.744185 9.040783 41 42 43 41 H 0.000000 42 H 6.550858 0.000000 43 H 6.681031 1.779805 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148152 0.0582989 0.0551263 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.3853352170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.98D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.031235 -0.007863 0.003061 Rot= 0.999999 0.000015 -0.000199 -0.001459 Ang= 0.17 deg. B after Tr= 0.018380 -0.019038 0.009395 Rot= 1.000000 0.000589 -0.000350 -0.000634 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1721 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3281 364. Error on total polarization charges = 0.00932 SCF Done: E(RAPF) = -1753.54409372 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000537680 -0.000720196 -0.000471919 2 9 0.000330521 0.000689138 0.000545643 3 9 0.000613501 -0.001314660 0.001264247 4 8 0.001257678 -0.000986670 -0.000484294 5 1 -0.001412240 0.000176344 -0.000539189 6 7 -0.000560497 0.001020809 0.000916466 7 7 -0.000597793 -0.001055519 -0.000569838 8 7 -0.000173857 0.000563403 0.002078240 9 7 -0.000339812 -0.000548661 0.000651076 10 7 0.000152109 0.000026148 -0.000554515 11 6 0.000842642 0.000409583 -0.001325398 12 6 0.000308140 -0.000379868 -0.000522620 13 6 -0.000262854 -0.000175644 -0.000964768 14 6 -0.000107200 0.001513154 -0.001020562 15 6 0.000574339 0.000133444 0.001041073 16 6 -0.000537765 -0.000092125 0.000484312 17 6 -0.000332034 -0.000058582 -0.000519739 18 6 0.000050946 -0.000040755 -0.000141838 19 6 -0.000667589 -0.001368278 -0.000303455 20 6 0.000882052 -0.000434775 -0.000386476 21 6 -0.000036697 0.000715590 0.000541027 22 6 0.000832104 0.000917444 -0.000334528 23 6 0.000588576 0.000062913 0.001092293 24 6 -0.000531406 0.000263539 -0.000494377 25 6 0.000076857 -0.000335330 -0.000192617 26 6 -0.000121398 0.000734971 0.000081624 27 6 0.000107830 0.000302395 -0.000596273 28 6 -0.000077934 0.000437033 0.000212699 29 6 0.000134958 -0.000870549 -0.000145896 30 6 0.000013861 -0.000026030 0.000091232 31 6 -0.000248064 -0.000194515 0.000919958 32 1 0.000072321 0.000073548 -0.000256921 33 1 -0.000109160 -0.000243676 0.000025726 34 1 0.000249246 -0.000108761 -0.000426444 35 1 -0.000010948 0.000063402 -0.000032175 36 1 -0.000200495 0.000489700 -0.000305607 37 1 -0.000080160 0.000052173 0.000259195 38 1 0.000101588 -0.000282083 -0.000133712 39 1 -0.000057410 0.000023439 0.000286011 40 1 -0.000061484 0.000147977 0.000204823 41 1 0.000092602 -0.000075735 -0.000271678 42 1 -0.000216041 0.000712262 -0.000156264 43 1 -0.000001353 -0.000215998 0.000455458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078240 RMS 0.000582522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003722980 RMS 0.000629111 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= -3.30D-04 DEPred=-7.86D-04 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.79D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00876 0.01121 0.01134 0.01175 Eigenvalues --- 0.01413 0.01505 0.01551 0.01602 0.01689 Eigenvalues --- 0.01691 0.01730 0.01785 0.01819 0.01949 Eigenvalues --- 0.02032 0.02067 0.02067 0.02090 0.02129 Eigenvalues --- 0.02137 0.02171 0.02171 0.02175 0.02202 Eigenvalues --- 0.02203 0.02206 0.02215 0.02251 0.02261 Eigenvalues --- 0.02279 0.02314 0.02446 0.02460 0.02510 Eigenvalues --- 0.02548 0.03253 0.04382 0.05485 0.06645 Eigenvalues --- 0.07231 0.07519 0.09448 0.11494 0.12848 Eigenvalues --- 0.15985 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16009 0.16155 Eigenvalues --- 0.16289 0.17112 0.19513 0.22002 0.22127 Eigenvalues --- 0.22208 0.22983 0.23472 0.23601 0.23688 Eigenvalues --- 0.23864 0.24085 0.24681 0.24967 0.24972 Eigenvalues --- 0.24988 0.24997 0.24999 0.25000 0.25325 Eigenvalues --- 0.26307 0.26855 0.27631 0.28043 0.34281 Eigenvalues --- 0.34347 0.34949 0.34952 0.35075 0.35292 Eigenvalues --- 0.35350 0.35366 0.35431 0.35506 0.35524 Eigenvalues --- 0.35639 0.35786 0.35801 0.35895 0.38527 Eigenvalues --- 0.39749 0.40986 0.41580 0.42221 0.42357 Eigenvalues --- 0.43693 0.44090 0.44888 0.45357 0.45612 Eigenvalues --- 0.46529 0.46599 0.46637 0.47303 0.48152 Eigenvalues --- 0.48270 0.50050 0.51524 0.52061 0.52240 Eigenvalues --- 0.53758 0.53891 0.54264 0.55536 0.57276 Eigenvalues --- 0.59422 0.63194 1.26330 RFO step: Lambda=-1.87510222D-04 EMin= 2.30433149D-03 Quartic linear search produced a step of -0.27610. Iteration 1 RMS(Cart)= 0.02775915 RMS(Int)= 0.00014057 Iteration 2 RMS(Cart)= 0.00026627 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34695 0.00090 0.00256 -0.00096 0.00161 3.34856 R2 3.18373 0.00102 0.00426 -0.00270 0.00156 3.18529 R3 2.54837 -0.00090 -0.00241 0.00171 -0.00070 2.54767 R4 2.59059 0.00046 -0.00432 0.00586 0.00154 2.59213 R5 1.82489 0.00136 0.00093 0.00085 0.00177 1.82666 R6 2.65867 0.00089 0.00272 -0.00241 0.00031 2.65898 R7 2.56953 -0.00034 0.00003 -0.00059 -0.00055 2.56897 R8 2.49669 0.00007 -0.00050 -0.00005 -0.00054 2.49615 R9 2.55454 0.00075 0.00090 -0.00064 0.00026 2.55480 R10 2.49614 0.00003 -0.00026 0.00032 0.00006 2.49620 R11 2.54456 0.00032 0.00067 0.00007 0.00074 2.54530 R12 2.72627 -0.00048 -0.00094 0.00017 -0.00077 2.72550 R13 2.53533 0.00029 -0.00171 0.00254 0.00083 2.53616 R14 2.53218 -0.00051 0.00171 -0.00258 -0.00086 2.53132 R15 2.19769 -0.00053 -0.00010 -0.00021 -0.00032 2.19737 R16 2.04369 0.00027 0.00023 0.00012 0.00035 2.04404 R17 2.04075 0.00023 0.00024 0.00017 0.00042 2.04116 R18 2.92987 -0.00051 -0.00136 0.00079 -0.00057 2.92931 R19 2.05467 0.00061 0.00050 0.00052 0.00102 2.05570 R20 2.06385 0.00041 0.00038 0.00058 0.00096 2.06481 R21 2.96966 -0.00292 0.00021 -0.00749 -0.00728 2.96238 R22 2.78910 0.00120 -0.00034 0.00269 0.00236 2.79146 R23 2.64238 0.00025 -0.00023 0.00088 0.00066 2.64304 R24 2.64144 -0.00279 -0.00036 -0.00356 -0.00393 2.63752 R25 2.62115 0.00033 0.00041 0.00005 0.00047 2.62162 R26 2.04687 0.00012 0.00018 0.00002 0.00020 2.04708 R27 2.64046 -0.00033 0.00166 -0.00293 -0.00126 2.63920 R28 2.61375 -0.00029 -0.00401 0.00431 0.00030 2.61404 R29 2.05929 0.00005 -0.00031 0.00049 0.00018 2.05947 R30 2.58674 -0.00003 -0.00217 0.00258 0.00039 2.58713 R31 2.61319 0.00052 0.00130 -0.00074 0.00057 2.61375 R32 2.04996 0.00044 0.00014 0.00051 0.00066 2.05061 R33 2.65318 -0.00028 -0.00300 0.00308 0.00008 2.65326 R34 2.04369 0.00011 -0.00003 0.00030 0.00027 2.04397 R35 2.78076 -0.00015 0.00012 -0.00043 -0.00031 2.78045 R36 2.64964 -0.00029 -0.00006 -0.00045 -0.00052 2.64912 R37 2.65032 -0.00024 0.00019 -0.00083 -0.00064 2.64967 R38 2.61953 0.00007 -0.00037 0.00072 0.00035 2.61989 R39 2.04868 0.00031 0.00036 0.00027 0.00063 2.04930 R40 2.64913 -0.00024 0.00024 -0.00085 -0.00061 2.64851 R41 2.04857 0.00021 0.00023 0.00020 0.00043 2.04900 R42 2.65045 -0.00020 -0.00008 -0.00032 -0.00040 2.65005 R43 2.70169 0.00030 -0.00012 0.00082 0.00070 2.70239 R44 2.61765 0.00020 -0.00016 0.00071 0.00055 2.61820 R45 2.04891 0.00018 0.00027 0.00008 0.00034 2.04926 R46 2.04829 0.00017 0.00009 0.00032 0.00040 2.04870 A1 1.55431 0.00009 -0.00091 0.00196 0.00103 1.55535 A2 1.91137 -0.00077 -0.00238 -0.00140 -0.00378 1.90759 A3 1.78452 0.00111 0.00188 -0.00081 0.00107 1.78559 A4 1.78229 0.00113 0.00209 -0.00090 0.00118 1.78347 A5 1.91785 -0.00085 -0.00146 0.00039 -0.00107 1.91677 A6 2.11304 0.00012 -0.00038 -0.00003 -0.00041 2.11263 A7 2.25188 0.00073 0.00178 -0.00037 0.00141 2.25329 A8 1.95658 0.00069 0.00001 0.00220 0.00220 1.95878 A9 2.01415 -0.00120 -0.00226 0.00112 -0.00115 2.01301 A10 2.14973 0.00055 0.00095 -0.00048 0.00047 2.15019 A11 2.11926 0.00065 0.00132 -0.00060 0.00072 2.11998 A12 1.92595 -0.00019 -0.00025 0.00022 -0.00003 1.92592 A13 2.21655 0.00000 0.00024 -0.00104 -0.00080 2.21575 A14 2.14069 0.00019 0.00001 0.00083 0.00084 2.14152 A15 1.95874 0.00026 0.00082 0.00020 0.00102 1.95975 A16 1.87981 -0.00018 -0.00047 -0.00209 -0.00256 1.87725 A17 1.90511 0.00024 0.00144 0.00118 0.00262 1.90772 A18 1.92422 -0.00036 -0.00089 -0.00223 -0.00312 1.92109 A19 1.88461 -0.00014 -0.00077 0.00138 0.00061 1.88522 A20 1.91112 0.00019 -0.00012 0.00165 0.00153 1.91265 A21 1.83296 0.00037 0.00064 0.00317 0.00383 1.83679 A22 1.95313 -0.00007 -0.00135 0.00149 0.00015 1.95328 A23 1.95433 0.00097 0.00180 0.00471 0.00652 1.96084 A24 1.93458 -0.00046 -0.00232 -0.00200 -0.00433 1.93025 A25 1.93573 -0.00029 0.00220 -0.00390 -0.00172 1.93401 A26 1.85504 -0.00051 -0.00098 -0.00350 -0.00450 1.85055 A27 2.08333 0.00279 0.00157 0.00489 0.00646 2.08978 A28 2.13799 -0.00372 -0.00426 -0.00366 -0.00792 2.13007 A29 2.06077 0.00093 0.00251 -0.00124 0.00130 2.06207 A30 2.07777 -0.00068 0.00129 -0.00298 -0.00165 2.07612 A31 2.13300 0.00050 -0.00110 0.00292 0.00181 2.13482 A32 2.07143 0.00017 -0.00043 -0.00002 -0.00046 2.07097 A33 2.06378 0.00037 0.00095 -0.00017 0.00077 2.06455 A34 2.09159 -0.00029 0.00033 -0.00162 -0.00130 2.09029 A35 2.12657 -0.00008 -0.00127 0.00164 0.00040 2.12697 A36 2.07106 -0.00025 -0.00539 0.00586 0.00047 2.07154 A37 2.06556 0.00017 0.00311 -0.00336 -0.00024 2.06531 A38 2.14521 0.00008 0.00216 -0.00250 -0.00034 2.14488 A39 2.08707 0.00031 0.01125 -0.01237 -0.00115 2.08592 A40 2.05814 -0.00224 0.00271 -0.00814 -0.00543 2.05271 A41 2.08503 0.00249 0.00605 -0.00089 0.00516 2.09019 A42 2.13897 -0.00023 -0.00873 0.00933 0.00058 2.13956 A43 2.22845 0.00196 0.00160 0.00305 0.00465 2.23310 A44 2.04459 -0.00128 -0.00004 -0.00368 -0.00372 2.04088 A45 2.01014 -0.00068 -0.00157 0.00063 -0.00094 2.00920 A46 1.96805 -0.00073 0.00017 -0.00257 -0.00240 1.96565 A47 2.18860 0.00137 0.00027 0.00304 0.00331 2.19191 A48 2.12498 -0.00064 -0.00040 -0.00024 -0.00065 2.12433 A49 1.94977 -0.00024 -0.00043 -0.00035 -0.00080 1.94897 A50 2.09686 0.00038 0.00033 0.00131 0.00164 2.09849 A51 2.23656 -0.00014 0.00007 -0.00096 -0.00088 2.23567 A52 1.99596 0.00018 0.00117 -0.00116 -0.00001 1.99596 A53 2.09938 -0.00028 -0.00171 0.00139 -0.00032 2.09906 A54 2.18774 0.00010 0.00057 -0.00019 0.00038 2.18812 A55 2.12075 0.00040 0.00037 0.00109 0.00146 2.12221 A56 2.08143 -0.00016 0.00021 -0.00085 -0.00065 2.08078 A57 2.08101 -0.00024 -0.00058 -0.00023 -0.00081 2.08020 A58 2.10468 0.00017 0.00038 0.00015 0.00053 2.10521 A59 2.10943 -0.00019 -0.00065 -0.00012 -0.00077 2.10866 A60 2.06905 0.00003 0.00028 -0.00004 0.00024 2.06929 A61 2.08853 0.00023 0.00038 0.00033 0.00071 2.08924 A62 2.09853 0.00010 0.00025 0.00048 0.00073 2.09926 A63 2.09613 -0.00033 -0.00063 -0.00082 -0.00144 2.09469 A64 2.09856 -0.00048 -0.00085 -0.00072 -0.00157 2.09699 A65 2.09184 0.00009 0.00021 0.00021 0.00043 2.09226 A66 2.09279 0.00039 0.00064 0.00050 0.00114 2.09393 A67 2.08731 0.00034 0.00060 0.00059 0.00119 2.08850 A68 2.09589 -0.00036 -0.00068 -0.00085 -0.00153 2.09436 A69 2.09999 0.00002 0.00009 0.00025 0.00034 2.10033 A70 2.10629 -0.00002 0.00008 -0.00013 -0.00005 2.10624 A71 2.08057 -0.00024 -0.00080 -0.00035 -0.00114 2.07943 A72 2.09633 0.00026 0.00072 0.00048 0.00120 2.09752 A73 3.13628 0.00047 0.00231 0.01361 0.01593 3.15221 A74 3.14085 0.00003 0.00021 0.00095 0.00116 3.14202 D1 0.00232 -0.00036 -0.00391 -0.00702 -0.01093 -0.00861 D2 3.08467 -0.00023 -0.00318 -0.00261 -0.00579 3.07887 D3 -0.00901 0.00039 0.00423 0.00745 0.01169 0.00268 D4 3.13206 0.00008 -0.00002 0.00278 0.00276 3.13482 D5 -2.91378 0.00056 0.00104 0.01297 0.01402 -2.89975 D6 -0.81362 0.00019 -0.00209 0.01334 0.01125 -0.80237 D7 1.26720 0.00015 -0.00304 0.01313 0.01008 1.27729 D8 0.00561 -0.00024 -0.00140 -0.00401 -0.00541 0.00020 D9 3.13654 0.00001 -0.00026 0.00112 0.00085 3.13739 D10 -0.00534 0.00009 0.00029 0.00125 0.00154 -0.00380 D11 3.14019 0.00002 -0.00028 -0.00000 -0.00028 3.13991 D12 -0.00015 -0.00021 -0.00156 -0.00384 -0.00539 -0.00554 D13 -3.11334 -0.00015 0.00049 -0.00350 -0.00300 -3.11634 D14 -0.00347 0.00029 0.00186 0.00493 0.00679 0.00332 D15 -3.13460 0.00004 0.00075 -0.00010 0.00065 -3.13395 D16 0.00369 0.00008 0.00082 0.00167 0.00249 0.00619 D17 3.14156 0.00014 0.00135 0.00286 0.00421 -3.13742 D18 3.11397 -0.00001 -0.00151 0.00131 -0.00020 3.11377 D19 -0.03135 0.00006 -0.00097 0.00249 0.00152 -0.02983 D20 1.79032 -0.00029 -0.00120 -0.00606 -0.00725 1.78306 D21 -0.33077 0.00011 -0.00028 -0.00199 -0.00227 -0.33304 D22 -2.40429 -0.00015 -0.00067 -0.00342 -0.00409 -2.40838 D23 -1.31690 -0.00019 0.00137 -0.00566 -0.00429 -1.32119 D24 2.84520 0.00022 0.00229 -0.00160 0.00069 2.84589 D25 0.77168 -0.00004 0.00190 -0.00303 -0.00113 0.77055 D26 0.00539 0.00022 0.00242 0.00454 0.00695 0.01234 D27 -3.07941 0.00001 0.00170 0.00018 0.00189 -3.07752 D28 -0.01258 0.00008 0.00086 0.00126 0.00211 -0.01046 D29 -3.13970 -0.00005 -0.00089 -0.00106 -0.00196 3.14153 D30 1.13434 -0.00020 0.00096 0.00701 0.00797 1.14231 D31 -0.97805 -0.00009 0.00344 0.00439 0.00783 -0.97022 D32 -3.03439 0.00103 0.00474 0.01247 0.01720 -3.01718 D33 -3.05338 -0.00050 0.00029 0.00297 0.00327 -3.05011 D34 1.11741 -0.00038 0.00277 0.00035 0.00313 1.12054 D35 -0.93892 0.00073 0.00408 0.00843 0.01250 -0.92642 D36 -0.96616 -0.00056 -0.00083 0.00451 0.00368 -0.96248 D37 -3.07855 -0.00044 0.00165 0.00189 0.00354 -3.07501 D38 1.14830 0.00067 0.00295 0.00997 0.01291 1.16121 D39 -0.05320 0.00023 0.01428 0.00316 0.01744 -0.03576 D40 3.13973 0.00030 0.01778 0.00334 0.02113 -3.12233 D41 1.98661 0.00034 0.01276 0.00677 0.01952 2.00614 D42 -1.10364 0.00041 0.01627 0.00694 0.02321 -1.08043 D43 -2.19166 -0.00059 0.01352 -0.00123 0.01229 -2.17937 D44 1.00127 -0.00052 0.01703 -0.00106 0.01598 1.01725 D45 0.10612 0.00039 0.00524 0.00363 0.00888 0.11500 D46 -3.03424 0.00045 0.00594 0.00661 0.01255 -3.02170 D47 -1.93519 -0.00049 0.00183 -0.00079 0.00105 -1.93414 D48 1.20763 -0.00043 0.00253 0.00219 0.00472 1.21235 D49 2.24383 0.00055 0.00400 0.00599 0.00999 2.25382 D50 -0.89654 0.00061 0.00470 0.00897 0.01366 -0.88287 D51 -3.11392 0.00015 0.00117 0.00245 0.00364 -3.11028 D52 -0.02059 -0.00009 -0.00371 0.00055 -0.00316 -0.02375 D53 -0.02140 -0.00006 -0.00243 0.00221 -0.00019 -0.02158 D54 3.07193 -0.00029 -0.00731 0.00031 -0.00698 3.06495 D55 0.06804 -0.00033 -0.00107 -0.00864 -0.00968 0.05836 D56 -3.12291 0.00008 -0.00003 -0.00149 -0.00150 -3.12441 D57 -3.02284 -0.00032 0.00242 -0.00864 -0.00620 -3.02905 D58 0.06939 0.00009 0.00346 -0.00149 0.00198 0.07137 D59 3.13845 0.00001 -0.00115 0.00372 0.00258 3.14103 D60 -0.05696 0.00000 -0.00080 0.00050 -0.00028 -0.05724 D61 0.04341 0.00023 0.00359 0.00546 0.00906 0.05247 D62 3.13118 0.00022 0.00393 0.00225 0.00620 3.13738 D63 -3.10711 -0.00003 0.00262 -0.00643 -0.00379 -3.11090 D64 0.08864 0.00001 0.00473 -0.00634 -0.00161 0.08703 D65 0.08914 -0.00004 0.00226 -0.00321 -0.00095 0.08819 D66 -2.99830 -0.00001 0.00436 -0.00313 0.00123 -2.99707 D67 -0.04122 0.00006 -0.00107 0.00373 0.00266 -0.03856 D68 3.04360 0.00003 -0.00326 0.00363 0.00037 3.04397 D69 3.05387 0.00020 -0.00079 0.00558 0.00482 3.05869 D70 -0.03764 -0.00009 -0.00175 -0.00148 -0.00324 -0.04088 D71 0.07963 0.00002 -0.00025 0.00059 0.00035 0.07997 D72 -3.12622 0.00016 0.00056 0.00531 0.00588 -3.12034 D73 -3.06317 -0.00004 -0.00093 -0.00234 -0.00327 -3.06644 D74 0.01417 0.00011 -0.00012 0.00238 0.00226 0.01643 D75 0.01440 -0.00036 -0.00391 -0.00674 -0.01064 0.00376 D76 3.14068 -0.00023 -0.00206 -0.00427 -0.00634 3.13434 D77 -3.12662 -0.00002 0.00076 -0.00160 -0.00084 -3.12745 D78 -0.00034 0.00011 0.00261 0.00087 0.00347 0.00313 D79 -3.05758 0.00006 0.00284 -0.00151 0.00133 -3.05625 D80 0.08357 0.00005 0.00275 -0.00185 0.00090 0.08448 D81 0.10017 -0.00008 0.00089 -0.00410 -0.00321 0.09696 D82 -3.04186 -0.00009 0.00079 -0.00443 -0.00364 -3.04550 D83 -3.13939 0.00001 0.00023 -0.00008 0.00015 -3.13925 D84 0.00874 0.00001 0.00060 -0.00014 0.00046 0.00920 D85 0.00264 0.00002 0.00032 0.00026 0.00057 0.00322 D86 -3.13241 0.00003 0.00069 0.00020 0.00089 -3.13152 D87 3.13976 -0.00001 -0.00017 -0.00007 -0.00024 3.13952 D88 -0.00035 -0.00001 -0.00034 0.00015 -0.00019 -0.00054 D89 -0.00226 -0.00002 -0.00026 -0.00040 -0.00066 -0.00292 D90 3.14081 -0.00002 -0.00043 -0.00018 -0.00061 3.14020 D91 -0.00119 -0.00000 -0.00012 0.00009 -0.00004 -0.00123 D92 -3.14058 -0.00000 0.00004 0.00000 0.00005 -3.14053 D93 3.13401 -0.00001 -0.00049 0.00014 -0.00035 3.13366 D94 -0.00538 -0.00001 -0.00033 0.00006 -0.00027 -0.00564 D95 -0.00067 -0.00001 -0.00014 -0.00030 -0.00043 -0.00110 D96 -3.14144 -0.00001 -0.00006 -0.00017 -0.00023 3.14152 D97 3.13872 -0.00002 -0.00030 -0.00021 -0.00051 3.13821 D98 -0.00204 -0.00001 -0.00023 -0.00008 -0.00031 -0.00235 D99 0.00104 0.00001 0.00020 0.00015 0.00035 0.00140 D100 -3.14143 0.00001 0.00015 0.00018 0.00032 -3.14110 D101 -3.14137 0.00001 0.00012 0.00003 0.00015 -3.14123 D102 -0.00066 0.00000 0.00007 0.00005 0.00012 -0.00054 D103 0.00044 0.00000 0.00000 0.00020 0.00020 0.00063 D104 3.14053 0.00000 0.00018 -0.00003 0.00015 3.14068 D105 -3.14028 0.00001 0.00005 0.00018 0.00023 -3.14005 D106 -0.00018 0.00001 0.00023 -0.00005 0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.003723 0.000002 NO RMS Force 0.000629 0.000001 NO Maximum Displacement 0.116090 0.000006 NO RMS Displacement 0.027756 0.000004 NO Predicted change in Energy=-1.468359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182665 5.343931 7.727949 2 9 0 -0.347238 7.442181 1.440554 3 9 0 2.961098 10.158466 4.804216 4 8 0 2.699692 5.921983 5.027802 5 1 0 1.752069 5.735753 4.986615 6 7 0 5.185456 6.083490 1.635054 7 7 0 4.923325 8.145137 2.535476 8 7 0 4.745741 7.188435 3.474060 9 7 0 1.869925 7.717386 8.747557 10 7 0 -0.086384 9.169252 15.950383 11 6 0 5.186063 7.431050 1.455705 12 6 0 4.900789 5.970600 2.919971 13 6 0 4.401262 7.533062 4.831529 14 6 0 2.896478 7.311436 5.130501 15 6 0 2.008948 8.105015 4.110712 16 6 0 1.188579 7.409206 3.216829 17 6 0 0.438396 8.126389 2.296242 18 6 0 0.427990 9.522878 2.281531 19 6 0 1.269880 10.202369 3.143510 20 6 0 2.054105 9.496787 4.016120 21 6 0 2.545008 7.831162 6.467811 22 6 0 2.190308 7.110829 7.594035 23 6 0 1.757895 5.494982 9.352125 24 6 0 1.634582 6.840822 9.732721 25 6 0 1.267893 7.315847 11.076136 26 6 0 1.114275 6.430068 12.151773 27 6 0 0.765522 6.899458 13.408797 28 6 0 0.566027 8.272534 13.606691 29 6 0 0.719791 9.167778 12.538292 30 6 0 1.068195 8.687711 11.286200 31 6 0 0.206121 8.760737 14.901737 32 1 0 5.389599 7.901651 0.503292 33 1 0 4.799624 5.055410 3.484671 34 1 0 1.155212 6.326957 3.183783 35 1 0 -0.282925 10.027976 1.627934 36 1 0 2.558614 8.908667 6.595558 37 1 0 1.606846 4.613093 9.959873 38 1 0 1.271405 5.365038 12.021228 39 1 0 0.649135 6.209510 14.237108 40 1 0 0.565281 10.229741 12.694261 41 1 0 1.188458 9.372224 10.454152 42 1 0 4.661476 8.578712 4.980773 43 1 0 4.977818 6.910287 5.519729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094674 0.000000 3 F 5.686293 5.444035 0.000000 4 O 2.809316 4.946022 4.250424 0.000000 5 H 2.802472 4.460217 4.588617 0.966627 0.000000 6 N 6.832794 5.700401 5.621101 4.209019 4.810616 7 N 6.505363 5.428796 3.612617 4.012311 4.676545 8 N 5.297842 5.489805 3.711515 2.864320 3.655158 9 N 2.602056 7.640932 4.764396 4.212905 4.252698 10 N 9.348266 14.614580 11.597531 11.730718 11.634991 11 C 7.260683 5.533333 4.858167 4.606430 5.208999 12 C 5.558558 5.647655 4.985078 3.047973 3.773673 13 C 4.254846 5.835685 2.994589 2.351475 3.205089 14 C 3.335767 4.914722 2.866394 1.407072 1.952730 15 C 4.553918 3.622251 2.367319 2.466538 2.539014 16 C 5.060017 2.348398 3.635939 2.788354 2.500022 17 C 6.347282 1.348170 4.096742 4.175438 3.831316 18 C 7.085616 2.374346 3.631053 5.066466 4.838696 19 C 6.742008 3.624054 2.370673 4.890462 4.855944 20 C 5.571393 4.076935 1.371696 3.770876 3.895955 21 C 2.811683 5.812892 2.890852 2.396355 2.685783 22 C 1.771982 6.664402 4.203011 2.873739 2.980188 23 C 1.685584 8.415231 6.624142 4.446243 4.372148 24 C 2.561286 8.546887 6.087411 4.910701 4.874474 25 C 3.991944 9.770827 7.091150 6.369871 6.309785 26 C 4.678821 10.857744 8.443832 7.315918 7.226918 27 C 6.058051 12.032107 9.459413 8.656647 8.559242 28 C 6.763862 12.228590 9.315400 9.147401 9.063534 29 C 6.316740 11.281668 8.113005 8.417996 8.358960 30 C 5.008399 10.024547 6.911029 7.034101 6.990458 31 C 8.188072 13.536921 10.559521 10.572181 10.480941 32 H 8.307950 5.831026 5.430356 5.623688 6.166273 33 H 4.993709 6.030362 5.582343 2.746255 3.465010 34 H 4.761454 2.557328 4.535139 2.439227 1.988961 35 H 8.076485 2.593373 4.541969 6.108542 5.817656 36 H 3.759121 6.096607 2.221013 3.376098 3.647820 37 H 2.418094 9.187001 7.691942 5.218509 5.100466 38 H 4.388973 10.903448 8.827076 7.159483 7.060754 39 H 6.743151 12.894341 10.484220 9.439214 9.328050 40 H 7.152016 11.629665 8.246080 9.049148 9.000677 41 H 4.964653 9.344965 5.973459 6.605548 6.590564 42 H 4.914803 6.237953 2.327677 3.302879 4.067812 43 H 3.891348 6.728952 3.889702 2.531520 3.474075 6 7 8 9 10 6 N 0.000000 7 N 2.264920 0.000000 8 N 2.190022 1.351944 0.000000 9 N 8.015614 6.935140 6.029915 0.000000 10 N 15.564153 14.356382 13.525224 7.603667 0.000000 11 C 1.359442 1.320931 2.080025 8.015602 15.521460 12 C 1.320905 2.208383 1.346914 6.796923 14.314150 13 C 3.596342 2.432909 1.442275 4.666575 12.101446 14 C 4.354931 3.396663 2.485699 3.781759 11.376238 15 C 4.506179 3.313090 2.955584 4.655096 12.070660 16 C 4.498284 3.867061 3.573277 5.581054 12.917688 17 C 5.210104 4.491344 4.562919 6.620878 13.703960 18 C 5.905997 4.708576 5.051210 6.866475 13.683097 19 C 5.879825 4.236693 4.612447 6.159589 12.919859 20 C 5.208209 3.500241 3.587091 5.058329 12.129122 21 C 5.777704 4.606325 3.770792 2.380320 9.931458 22 C 6.748021 5.841934 4.848758 1.342077 8.902189 23 C 8.464496 7.969314 6.807837 2.305891 7.774229 24 C 8.874372 8.019813 6.997927 1.339515 6.858763 25 C 10.295632 9.326991 8.360815 2.438433 5.387713 26 C 11.282553 10.484440 9.437445 3.717106 4.834681 27 C 12.602485 11.707610 10.706290 4.859616 3.512459 28 C 13.017339 11.898490 11.014331 5.061572 2.592805 29 C 12.179310 10.898248 10.113672 4.218544 3.506035 30 C 10.811033 9.577661 8.763658 2.833551 4.829030 31 C 14.421037 13.249731 12.396454 6.459934 1.162799 32 H 2.151341 2.099159 3.122290 8.966045 16.437938 33 H 2.151022 3.234607 2.133732 6.585380 14.006810 34 H 4.324431 4.233763 3.703823 5.779247 13.137970 35 H 6.742567 5.610148 6.062892 7.788622 14.349515 36 H 6.283990 4.760158 4.181683 2.554318 9.725053 37 H 9.179931 8.865441 7.651851 3.342987 7.714390 38 H 11.122436 10.537786 9.404779 4.075375 5.635059 39 H 13.394246 12.607280 11.557840 5.822300 3.498053 40 H 12.682408 11.248957 10.570615 4.857005 3.485919 41 H 10.225862 8.840837 8.132950 2.472924 5.645792 42 H 4.206486 2.497204 2.051866 4.766896 11.967592 43 H 3.977110 3.230106 2.077495 4.552943 11.813027 11 12 13 14 15 11 C 0.000000 12 C 2.087671 0.000000 13 C 3.467349 2.518903 0.000000 14 C 4.331355 3.271322 1.550122 0.000000 15 C 4.194920 3.786335 2.563177 1.567625 0.000000 16 C 4.368285 3.992269 3.597767 2.566830 1.398635 17 C 4.871380 4.994939 4.741733 3.839185 2.399873 18 C 5.262793 5.747366 5.123353 4.370416 2.802796 19 C 5.085802 5.580442 4.447489 3.866710 2.424994 20 C 4.542264 4.662527 3.167058 2.593684 1.395714 21 C 5.679478 4.647426 2.492381 1.477175 2.432750 22 C 6.837850 5.522111 3.563431 2.570587 3.626960 23 C 8.823499 7.174719 5.619336 4.734763 5.860692 24 C 9.026095 7.605193 5.670573 4.795236 5.774541 25 C 10.388360 9.029433 6.990014 6.164648 7.049049 26 C 11.488572 9.988742 8.099805 7.297350 8.262237 27 C 12.755398 11.312766 9.337536 8.558088 9.458005 28 C 13.026868 11.759891 9.605171 8.843105 9.606441 29 C 12.074251 10.964251 8.695960 7.940991 8.591595 30 C 10.731946 9.595065 7.355632 6.567297 7.260316 31 C 14.400127 13.167669 10.977954 10.237946 10.960218 32 H 1.081657 3.131809 4.454919 5.289146 4.948094 33 H 3.147968 1.080136 2.848066 3.379405 4.180896 34 H 4.522503 3.771728 3.834918 2.791222 2.179346 35 H 6.056693 6.708394 6.199132 5.454922 3.887756 36 H 5.958602 5.256231 2.898179 2.193557 2.668792 37 H 9.647412 7.890064 6.529540 5.680409 6.824068 38 H 11.455270 9.816925 8.135606 7.342441 8.404029 39 H 13.617640 12.091783 10.212499 9.444314 10.391627 40 H 12.469541 11.509720 9.154746 8.435724 8.959685 41 H 10.035988 9.061806 6.731903 5.958644 6.520603 42 H 3.744118 3.332630 1.087827 2.177985 2.831483 43 H 4.102542 2.765445 1.092650 2.155086 3.496698 16 17 18 19 20 16 C 0.000000 17 C 1.387302 0.000000 18 C 2.433287 1.396605 0.000000 19 C 2.795307 2.391427 1.383291 0.000000 20 C 2.397081 2.728825 2.377757 1.369051 0.000000 21 C 3.547792 4.682624 4.986844 4.277797 3.004344 22 C 4.500269 5.671611 6.094788 5.496542 4.302653 23 C 6.452149 7.645316 8.245355 7.806698 6.676461 24 C 6.555824 7.640992 8.010588 7.406126 6.317411 25 C 7.860262 8.856161 9.106124 8.441479 7.430912 26 C 8.988740 10.023263 10.366202 9.767459 8.745107 27 C 10.213472 11.184866 11.437320 10.795355 9.830002 28 C 10.444239 11.312113 11.394808 10.662918 9.782240 29 C 9.497474 10.298702 10.267054 9.467571 8.632268 30 C 8.170913 9.029456 9.065949 8.284821 7.381103 31 C 11.803768 12.623583 12.645145 11.893939 11.065869 32 H 5.025371 5.270634 5.514351 5.407045 5.099994 33 H 4.318766 5.464758 6.365296 6.250333 5.248442 34 H 1.083267 2.130612 3.399532 3.877317 3.398326 35 H 3.398216 2.140788 1.089823 2.176830 3.383387 36 H 3.942231 4.857098 4.850530 3.905270 2.693309 37 H 7.311761 8.511156 9.189811 8.821358 7.705759 38 H 9.038967 10.143683 10.623590 10.110076 9.042440 39 H 11.098505 12.095582 12.408188 11.806614 10.828144 40 H 9.907857 10.609382 10.437598 9.576745 8.835380 41 H 7.498819 8.286507 8.209308 7.358074 6.497162 42 H 4.066971 5.024510 5.108792 4.185058 2.927764 43 H 4.462130 5.698783 6.165427 5.498456 4.183172 21 22 23 24 25 21 C 0.000000 22 C 1.383139 0.000000 23 C 3.794278 2.426689 0.000000 24 C 3.531188 2.226143 1.404046 0.000000 25 C 4.809702 3.608034 2.554969 1.471351 0.000000 26 C 6.026399 4.732257 3.021037 2.508236 1.401855 27 C 7.225782 5.990504 4.406126 3.777861 2.422202 28 C 7.421238 6.335604 5.218877 4.266058 2.794919 29 C 6.478325 5.553300 4.971796 3.758031 2.422388 30 C 5.111900 4.168666 3.796031 2.478929 1.402147 31 C 8.801455 7.749949 6.623546 5.696078 4.224960 32 H 6.608491 7.819175 9.863223 10.020373 11.362951 33 H 4.656954 5.283952 6.623621 7.227954 8.672545 34 H 3.870272 4.597412 6.253307 6.586535 7.954862 35 H 6.020599 7.086677 9.185647 8.917531 9.951342 36 H 1.085136 2.089217 4.460163 3.869316 4.927333 37 H 4.840518 3.489456 1.081621 2.239452 2.943775 38 H 6.208403 4.846875 2.716187 2.747198 2.167686 39 H 8.160028 6.878808 5.059936 4.653940 3.405669 40 H 6.959970 6.195210 5.916937 4.625894 3.406284 41 H 4.483973 3.781254 4.070839 2.669736 2.149852 42 H 2.692498 3.884648 6.086780 5.896046 7.089759 43 H 2.768653 3.480399 5.201755 5.378788 6.693406 26 27 28 29 30 26 C 0.000000 27 C 1.386385 0.000000 28 C 2.410817 1.401534 0.000000 29 C 2.792860 2.430050 1.402349 0.000000 30 C 2.418324 2.791930 2.410232 1.385490 0.000000 31 C 3.717400 2.450747 1.430042 2.452634 3.717608 32 H 12.495241 13.745491 13.967944 12.971176 11.643175 33 H 9.517885 10.870270 11.433657 10.748240 9.379821 34 H 8.968676 10.248440 10.619294 9.786046 8.439780 35 H 11.209295 12.234197 12.136429 10.990054 9.843980 36 H 6.253086 7.326139 7.316491 6.226114 4.926692 37 H 2.889369 4.222602 5.270113 5.308509 4.318773 38 H 1.084445 2.129720 3.385968 3.877172 3.409063 39 H 2.147934 1.084285 2.158796 3.412084 3.876202 40 H 3.877267 3.411956 2.159442 1.084420 2.147886 41 H 3.397603 3.875999 3.396357 2.145947 1.084125 42 H 8.283872 9.435567 9.553685 8.544002 7.258234 43 H 7.690356 8.943207 9.312281 8.513947 7.190034 31 32 33 34 35 31 C 0.000000 32 H 15.327155 0.000000 33 H 12.852203 4.163866 0.000000 34 H 12.005603 5.253068 3.871576 0.000000 35 H 13.343122 6.161462 7.348890 4.264557 0.000000 36 H 8.634160 6.792957 5.435746 4.502774 5.831337 37 H 6.602045 10.702839 7.233099 7.004049 10.115009 38 H 4.578530 12.492268 9.242132 8.890400 11.496934 39 H 2.673341 14.627133 11.583324 11.065527 13.207599 40 H 2.675803 13.315922 11.380682 10.297035 11.100620 41 H 4.595641 10.900999 8.958185 7.882450 8.972018 42 H 10.876987 4.586546 3.830282 4.538001 6.147275 43 H 10.687158 5.130010 2.759308 4.517658 7.248550 36 37 38 39 40 36 H 0.000000 37 H 5.538631 0.000000 38 H 6.606974 2.219713 0.000000 39 H 8.326153 4.664814 2.451627 0.000000 40 H 6.550785 6.333125 4.961544 4.306932 0.000000 41 H 4.120796 4.802988 4.303504 4.960281 2.478260 42 H 2.671784 7.060336 8.449158 10.362998 8.888341 43 H 3.317150 6.029547 7.641648 9.758139 9.053351 41 42 43 41 H 0.000000 42 H 6.530650 0.000000 43 H 6.690958 1.781625 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3146747 0.0583197 0.0551579 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9578681052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ 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-4146.chk" B after Tr= -0.015867 0.003337 0.001774 Rot= 1.000000 -0.000009 0.000099 0.000702 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2634 2499. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3023. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2717 242. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54422525 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000302871 -0.000469387 -0.000736215 2 9 0.000364980 0.000372985 0.000326971 3 9 -0.000051429 -0.000098824 0.000345981 4 8 0.000316511 -0.000684935 0.000469836 5 1 -0.000312790 0.000048713 0.000014704 6 7 0.000042033 0.000543638 0.000658815 7 7 0.000444885 -0.000667032 -0.000297878 8 7 -0.000420217 -0.000128781 0.001259503 9 7 0.000089839 0.000005834 0.000191159 10 7 0.000031351 -0.000456084 -0.000002790 11 6 -0.000210321 0.000454399 -0.001069429 12 6 0.000087707 -0.000271228 -0.000206650 13 6 0.000156427 0.000029883 -0.000436081 14 6 0.000411734 0.001037383 -0.000823101 15 6 -0.000096116 -0.000705390 0.000272893 16 6 -0.000101981 0.000117773 0.000256896 17 6 -0.000383555 -0.000496504 -0.000128916 18 6 0.000122365 0.000608876 0.000064830 19 6 -0.000057698 -0.000925467 -0.000113316 20 6 -0.000051320 0.000631371 -0.000252958 21 6 -0.000348907 0.000056192 0.000517416 22 6 -0.000278872 0.000420551 0.000128733 23 6 -0.000195720 0.000209569 0.000332814 24 6 0.000165290 -0.000064616 -0.000508191 25 6 0.000079470 -0.000241665 -0.000035485 26 6 -0.000094459 0.000188354 0.000187773 27 6 0.000116502 -0.000098648 -0.000468975 28 6 -0.000065401 -0.000280183 0.000373939 29 6 0.000066979 -0.000204723 -0.000205494 30 6 -0.000097303 0.000304214 0.000265765 31 6 -0.000013050 0.000891964 -0.000177222 32 1 0.000050439 0.000041081 -0.000102783 33 1 -0.000039402 -0.000076918 0.000064654 34 1 0.000064967 -0.000079591 -0.000265567 35 1 0.000034217 0.000039146 0.000003768 36 1 0.000024083 0.000083924 -0.000036354 37 1 -0.000036299 0.000042438 0.000049632 38 1 0.000023547 -0.000098737 -0.000039546 39 1 -0.000008226 -0.000025147 0.000061127 40 1 -0.000018535 0.000076416 0.000051675 41 1 0.000027537 -0.000036920 -0.000036581 42 1 -0.000054017 0.000013070 0.000004230 43 1 -0.000088114 -0.000106993 0.000040418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259503 RMS 0.000343743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930181 RMS 0.000226821 Search for a local minimum. Step number 5 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.32D-04 DEPred=-1.47D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 4.2426D-01 2.2915D-01 Trust test= 8.96D-01 RLast= 7.64D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00233 0.00823 0.01124 0.01128 0.01174 Eigenvalues --- 0.01409 0.01426 0.01546 0.01575 0.01688 Eigenvalues --- 0.01703 0.01784 0.01819 0.01901 0.02023 Eigenvalues --- 0.02041 0.02067 0.02067 0.02118 0.02129 Eigenvalues --- 0.02137 0.02161 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02210 0.02251 0.02280 Eigenvalues --- 0.02310 0.02355 0.02446 0.02488 0.02511 Eigenvalues --- 0.02592 0.03382 0.04475 0.05482 0.06653 Eigenvalues --- 0.07280 0.08162 0.09436 0.11996 0.12870 Eigenvalues --- 0.15972 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16008 0.16048 Eigenvalues --- 0.16203 0.17022 0.19444 0.22000 0.22046 Eigenvalues --- 0.22949 0.23034 0.23476 0.23592 0.23725 Eigenvalues --- 0.23844 0.23953 0.24687 0.24945 0.24968 Eigenvalues --- 0.24982 0.24996 0.24999 0.25000 0.25673 Eigenvalues --- 0.26726 0.27551 0.28051 0.28438 0.34297 Eigenvalues --- 0.34356 0.34449 0.34948 0.34984 0.35286 Eigenvalues --- 0.35317 0.35359 0.35369 0.35440 0.35519 Eigenvalues --- 0.35531 0.35777 0.35794 0.35879 0.36574 Eigenvalues --- 0.39711 0.40977 0.41584 0.42347 0.42595 Eigenvalues --- 0.43629 0.44053 0.44488 0.45351 0.45609 Eigenvalues --- 0.46143 0.46595 0.46642 0.46698 0.48156 Eigenvalues --- 0.48598 0.49213 0.51471 0.51849 0.52198 Eigenvalues --- 0.53363 0.53822 0.54173 0.55653 0.56992 Eigenvalues --- 0.59343 0.62972 1.26263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.28787840D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87347 0.12653 Iteration 1 RMS(Cart)= 0.01041172 RMS(Int)= 0.00010484 Iteration 2 RMS(Cart)= 0.00011340 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34856 0.00026 -0.00020 0.00123 0.00103 3.34959 R2 3.18529 0.00035 -0.00020 0.00108 0.00088 3.18617 R3 2.54767 -0.00061 0.00009 -0.00088 -0.00079 2.54688 R4 2.59213 0.00012 -0.00020 0.00129 0.00110 2.59323 R5 1.82666 0.00030 -0.00022 0.00112 0.00090 1.82756 R6 2.65898 0.00059 -0.00004 0.00091 0.00087 2.65985 R7 2.56897 -0.00007 0.00007 -0.00034 -0.00027 2.56870 R8 2.49615 0.00012 0.00007 -0.00005 0.00001 2.49616 R9 2.55480 0.00054 -0.00003 0.00081 0.00077 2.55558 R10 2.49620 -0.00003 -0.00001 0.00001 0.00000 2.49620 R11 2.54530 0.00007 -0.00009 0.00036 0.00027 2.54557 R12 2.72550 -0.00028 0.00010 -0.00078 -0.00068 2.72483 R13 2.53616 -0.00027 -0.00011 0.00014 0.00003 2.53619 R14 2.53132 -0.00039 0.00011 -0.00106 -0.00096 2.53036 R15 2.19737 -0.00017 0.00004 -0.00022 -0.00018 2.19719 R16 2.04404 0.00012 -0.00004 0.00037 0.00033 2.04437 R17 2.04116 0.00010 -0.00005 0.00037 0.00032 2.04148 R18 2.92931 -0.00003 0.00007 -0.00022 -0.00014 2.92916 R19 2.05570 0.00000 -0.00013 0.00047 0.00034 2.05603 R20 2.06481 0.00004 -0.00012 0.00046 0.00034 2.06514 R21 2.96238 -0.00052 0.00092 -0.00427 -0.00335 2.95903 R22 2.79146 0.00008 -0.00030 0.00137 0.00107 2.79253 R23 2.64304 0.00002 -0.00008 0.00033 0.00025 2.64329 R24 2.63752 0.00005 0.00050 -0.00129 -0.00079 2.63672 R25 2.62162 0.00008 -0.00006 0.00033 0.00027 2.62189 R26 2.04708 0.00009 -0.00003 0.00029 0.00026 2.04734 R27 2.63920 0.00019 0.00016 -0.00038 -0.00022 2.63898 R28 2.61404 -0.00053 -0.00004 -0.00032 -0.00036 2.61368 R29 2.05947 -0.00001 -0.00002 0.00009 0.00007 2.05954 R30 2.58713 -0.00043 -0.00005 -0.00027 -0.00032 2.58681 R31 2.61375 -0.00057 -0.00007 -0.00080 -0.00087 2.61289 R32 2.05061 0.00008 -0.00008 0.00024 0.00015 2.05076 R33 2.65326 -0.00010 -0.00001 0.00014 0.00013 2.65339 R34 2.04397 -0.00000 -0.00003 0.00011 0.00008 2.04405 R35 2.78045 -0.00003 0.00004 -0.00020 -0.00016 2.78029 R36 2.64912 -0.00010 0.00007 -0.00037 -0.00030 2.64882 R37 2.64967 0.00019 0.00008 0.00004 0.00012 2.64980 R38 2.61989 -0.00021 -0.00004 -0.00015 -0.00019 2.61969 R39 2.04930 0.00010 -0.00008 0.00046 0.00038 2.04968 R40 2.64851 0.00015 0.00008 -0.00004 0.00004 2.64856 R41 2.04900 0.00006 -0.00005 0.00029 0.00024 2.04924 R42 2.65005 -0.00003 0.00005 -0.00021 -0.00016 2.64989 R43 2.70239 -0.00002 -0.00009 0.00027 0.00018 2.70257 R44 2.61820 -0.00019 -0.00007 -0.00005 -0.00012 2.61808 R45 2.04926 0.00009 -0.00004 0.00030 0.00026 2.04952 R46 2.04870 0.00001 -0.00005 0.00018 0.00013 2.04883 A1 1.55535 -0.00045 -0.00013 -0.00063 -0.00076 1.55459 A2 1.90759 -0.00020 0.00048 -0.00238 -0.00190 1.90569 A3 1.78559 0.00070 -0.00014 0.00239 0.00225 1.78784 A4 1.78347 0.00072 -0.00015 0.00267 0.00252 1.78599 A5 1.91677 -0.00048 0.00014 -0.00164 -0.00150 1.91527 A6 2.11263 0.00022 0.00005 0.00042 0.00048 2.11311 A7 2.25329 0.00026 -0.00018 0.00121 0.00103 2.25432 A8 1.95878 -0.00029 -0.00028 -0.00011 -0.00039 1.95839 A9 2.01301 -0.00080 0.00015 -0.00298 -0.00284 2.01017 A10 2.15019 0.00039 -0.00006 0.00139 0.00133 2.15152 A11 2.11998 0.00041 -0.00009 0.00157 0.00148 2.12146 A12 1.92592 -0.00013 0.00000 -0.00044 -0.00043 1.92548 A13 2.21575 0.00009 0.00010 -0.00003 0.00007 2.21582 A14 2.14152 0.00005 -0.00011 0.00047 0.00037 2.14189 A15 1.95975 -0.00000 -0.00013 0.00035 0.00022 1.95997 A16 1.87725 0.00007 0.00032 -0.00008 0.00024 1.87749 A17 1.90772 -0.00000 -0.00033 0.00051 0.00018 1.90790 A18 1.92109 -0.00000 0.00039 -0.00105 -0.00065 1.92044 A19 1.88522 -0.00011 -0.00008 -0.00080 -0.00088 1.88434 A20 1.91265 0.00005 -0.00019 0.00113 0.00094 1.91359 A21 1.83679 -0.00017 -0.00048 0.00128 0.00080 1.83759 A22 1.95328 0.00028 -0.00002 0.00079 0.00077 1.95405 A23 1.96084 -0.00024 -0.00082 -0.00089 -0.00172 1.95913 A24 1.93025 0.00018 0.00055 -0.00005 0.00050 1.93074 A25 1.93401 0.00031 0.00022 0.00060 0.00082 1.93483 A26 1.85055 -0.00033 0.00057 -0.00168 -0.00111 1.84944 A27 2.08978 0.00073 -0.00082 0.00358 0.00276 2.09254 A28 2.13007 -0.00074 0.00100 -0.00396 -0.00295 2.12712 A29 2.06207 0.00001 -0.00016 0.00029 0.00013 2.06220 A30 2.07612 -0.00016 0.00021 -0.00101 -0.00081 2.07532 A31 2.13482 0.00023 -0.00023 0.00136 0.00112 2.13594 A32 2.07097 -0.00008 0.00006 -0.00060 -0.00055 2.07042 A33 2.06455 0.00007 -0.00010 0.00040 0.00030 2.06485 A34 2.09029 -0.00012 0.00016 -0.00095 -0.00078 2.08951 A35 2.12697 0.00006 -0.00005 0.00064 0.00059 2.12756 A36 2.07154 -0.00019 -0.00006 0.00001 -0.00005 2.07149 A37 2.06531 0.00014 0.00003 0.00020 0.00023 2.06554 A38 2.14488 0.00005 0.00004 -0.00021 -0.00017 2.14471 A39 2.08592 0.00036 0.00015 -0.00049 -0.00034 2.08558 A40 2.05271 -0.00022 0.00069 -0.00260 -0.00191 2.05080 A41 2.09019 0.00031 -0.00065 0.00205 0.00140 2.09159 A42 2.13956 -0.00008 -0.00007 0.00069 0.00061 2.14017 A43 2.23310 -0.00089 -0.00059 -0.00155 -0.00214 2.23097 A44 2.04088 0.00039 0.00047 0.00012 0.00059 2.04146 A45 2.00920 0.00050 0.00012 0.00142 0.00154 2.01074 A46 1.96565 0.00043 0.00030 0.00024 0.00054 1.96619 A47 2.19191 -0.00069 -0.00042 -0.00070 -0.00112 2.19079 A48 2.12433 0.00026 0.00008 0.00054 0.00062 2.12495 A49 1.94897 0.00005 0.00010 -0.00007 0.00004 1.94901 A50 2.09849 0.00005 -0.00021 0.00090 0.00069 2.09918 A51 2.23567 -0.00010 0.00011 -0.00084 -0.00072 2.23495 A52 1.99596 0.00025 0.00000 0.00058 0.00058 1.99654 A53 2.09906 -0.00018 0.00004 -0.00051 -0.00047 2.09859 A54 2.18812 -0.00007 -0.00005 -0.00006 -0.00011 2.18801 A55 2.12221 0.00003 -0.00018 0.00068 0.00049 2.12270 A56 2.08078 -0.00000 0.00008 -0.00030 -0.00022 2.08056 A57 2.08020 -0.00003 0.00010 -0.00038 -0.00028 2.07992 A58 2.10521 -0.00001 -0.00007 0.00013 0.00006 2.10527 A59 2.10866 -0.00002 0.00010 -0.00037 -0.00027 2.10839 A60 2.06929 0.00003 -0.00003 0.00024 0.00021 2.06950 A61 2.08924 0.00009 -0.00009 0.00056 0.00047 2.08970 A62 2.09926 -0.00003 -0.00009 0.00023 0.00014 2.09940 A63 2.09469 -0.00007 0.00018 -0.00079 -0.00061 2.09408 A64 2.09699 -0.00010 0.00020 -0.00090 -0.00070 2.09629 A65 2.09226 0.00022 -0.00005 0.00083 0.00078 2.09304 A66 2.09393 -0.00012 -0.00014 0.00007 -0.00008 2.09386 A67 2.08850 0.00004 -0.00015 0.00058 0.00043 2.08892 A68 2.09436 -0.00006 0.00019 -0.00084 -0.00064 2.09372 A69 2.10033 0.00002 -0.00004 0.00026 0.00022 2.10055 A70 2.10624 0.00001 0.00001 0.00001 0.00002 2.10626 A71 2.07943 -0.00006 0.00014 -0.00070 -0.00056 2.07887 A72 2.09752 0.00005 -0.00015 0.00069 0.00054 2.09806 A73 3.15221 -0.00093 -0.00202 -0.03432 -0.03634 3.11587 A74 3.14202 -0.00004 -0.00015 -0.00129 -0.00144 3.14058 D1 -0.00861 0.00009 0.00138 -0.00011 0.00127 -0.00734 D2 3.07887 0.00008 0.00073 0.00152 0.00225 3.08112 D3 0.00268 -0.00008 -0.00148 0.00054 -0.00094 0.00174 D4 3.13482 -0.00004 -0.00035 -0.00040 -0.00075 3.13406 D5 -2.89975 -0.00006 -0.00177 0.00531 0.00354 -2.89621 D6 -0.80237 0.00021 -0.00142 0.00649 0.00506 -0.79731 D7 1.27729 -0.00019 -0.00128 0.00426 0.00299 1.28027 D8 0.00020 0.00016 0.00069 0.00264 0.00333 0.00353 D9 3.13739 -0.00004 -0.00011 -0.00096 -0.00107 3.13632 D10 -0.00380 -0.00006 -0.00019 -0.00109 -0.00128 -0.00508 D11 3.13991 -0.00008 0.00004 -0.00227 -0.00223 3.13768 D12 -0.00554 0.00013 0.00068 0.00212 0.00281 -0.00273 D13 -3.11634 0.00010 0.00038 0.00207 0.00245 -3.11389 D14 0.00332 -0.00018 -0.00086 -0.00300 -0.00385 -0.00053 D15 -3.13395 0.00001 -0.00008 0.00054 0.00046 -3.13349 D16 0.00619 -0.00004 -0.00032 -0.00067 -0.00098 0.00520 D17 -3.13742 -0.00003 -0.00053 0.00045 -0.00008 -3.13750 D18 3.11377 -0.00002 0.00003 -0.00063 -0.00061 3.11317 D19 -0.02983 -0.00000 -0.00019 0.00049 0.00030 -0.02953 D20 1.78306 0.00008 0.00092 -0.00107 -0.00016 1.78291 D21 -0.33304 0.00004 0.00029 0.00007 0.00036 -0.33269 D22 -2.40838 -0.00006 0.00052 -0.00152 -0.00100 -2.40938 D23 -1.32119 0.00006 0.00054 -0.00108 -0.00054 -1.32173 D24 2.84589 0.00002 -0.00009 0.00006 -0.00003 2.84586 D25 0.77055 -0.00008 0.00014 -0.00153 -0.00139 0.76916 D26 0.01234 -0.00007 -0.00088 -0.00037 -0.00125 0.01109 D27 -3.07752 -0.00003 -0.00024 -0.00188 -0.00212 -3.07965 D28 -0.01046 0.00001 -0.00027 0.00080 0.00054 -0.00993 D29 3.14153 0.00002 0.00025 0.00020 0.00044 -3.14121 D30 1.14231 0.00009 -0.00101 -0.00573 -0.00674 1.13558 D31 -0.97022 -0.00023 -0.00099 -0.00742 -0.00841 -0.97863 D32 -3.01718 -0.00013 -0.00218 -0.00568 -0.00786 -3.02504 D33 -3.05011 0.00018 -0.00041 -0.00632 -0.00673 -3.05684 D34 1.12054 -0.00015 -0.00040 -0.00801 -0.00840 1.11214 D35 -0.92642 -0.00004 -0.00158 -0.00627 -0.00785 -0.93427 D36 -0.96248 0.00018 -0.00047 -0.00604 -0.00650 -0.96898 D37 -3.07501 -0.00015 -0.00045 -0.00773 -0.00818 -3.08319 D38 1.16121 -0.00004 -0.00163 -0.00599 -0.00762 1.15359 D39 -0.03576 -0.00028 -0.00221 0.00170 -0.00051 -0.03626 D40 -3.12233 -0.00032 -0.00267 0.00362 0.00095 -3.12138 D41 2.00614 -0.00020 -0.00247 0.00376 0.00129 2.00743 D42 -1.08043 -0.00024 -0.00294 0.00568 0.00275 -1.07768 D43 -2.17937 0.00007 -0.00156 0.00344 0.00189 -2.17748 D44 1.01725 0.00003 -0.00202 0.00537 0.00334 1.02059 D45 0.11500 -0.00014 -0.00112 -0.00209 -0.00321 0.11179 D46 -3.02170 -0.00012 -0.00159 0.00019 -0.00140 -3.02310 D47 -1.93414 0.00003 -0.00013 -0.00353 -0.00366 -1.93780 D48 1.21235 0.00005 -0.00060 -0.00126 -0.00185 1.21050 D49 2.25382 -0.00016 -0.00126 -0.00278 -0.00404 2.24978 D50 -0.88287 -0.00014 -0.00173 -0.00050 -0.00223 -0.88511 D51 -3.11028 0.00002 -0.00046 0.00170 0.00124 -3.10904 D52 -0.02375 -0.00011 0.00040 -0.00400 -0.00360 -0.02735 D53 -0.02158 0.00003 0.00002 -0.00029 -0.00026 -0.02185 D54 3.06495 -0.00010 0.00088 -0.00599 -0.00511 3.05984 D55 0.05836 -0.00018 0.00123 -0.00607 -0.00484 0.05351 D56 -3.12441 0.00001 0.00019 -0.00194 -0.00175 -3.12616 D57 -3.02905 -0.00024 0.00079 -0.00428 -0.00349 -3.03254 D58 0.07137 -0.00006 -0.00025 -0.00015 -0.00040 0.07097 D59 3.14103 -0.00007 -0.00033 -0.00052 -0.00085 3.14018 D60 -0.05724 0.00002 0.00004 0.00137 0.00140 -0.05584 D61 0.05247 0.00005 -0.00115 0.00490 0.00376 0.05622 D62 3.13738 0.00014 -0.00078 0.00679 0.00601 -3.13980 D63 -3.11090 0.00004 0.00048 0.00001 0.00049 -3.11042 D64 0.08703 0.00005 0.00020 0.00010 0.00030 0.08733 D65 0.08819 -0.00006 0.00012 -0.00195 -0.00183 0.08635 D66 -2.99707 -0.00005 -0.00016 -0.00186 -0.00202 -2.99908 D67 -0.03856 0.00004 -0.00034 0.00147 0.00113 -0.03743 D68 3.04397 0.00003 -0.00005 0.00139 0.00134 3.04531 D69 3.05869 0.00020 -0.00061 0.00366 0.00305 3.06175 D70 -0.04088 0.00002 0.00041 -0.00044 -0.00003 -0.04091 D71 0.07997 -0.00007 -0.00004 -0.00214 -0.00219 0.07779 D72 -3.12034 -0.00008 -0.00074 -0.00039 -0.00114 -3.12148 D73 -3.06644 -0.00009 0.00041 -0.00438 -0.00397 -3.07041 D74 0.01643 -0.00010 -0.00029 -0.00263 -0.00292 0.01351 D75 0.00376 0.00006 0.00135 -0.00089 0.00046 0.00422 D76 3.13434 0.00005 0.00080 -0.00025 0.00055 3.13489 D77 -3.12745 0.00001 0.00011 0.00013 0.00024 -3.12721 D78 0.00313 -0.00001 -0.00044 0.00077 0.00034 0.00346 D79 -3.05625 -0.00004 -0.00017 -0.00200 -0.00217 -3.05842 D80 0.08448 -0.00003 -0.00011 -0.00188 -0.00200 0.08248 D81 0.09696 -0.00002 0.00041 -0.00268 -0.00228 0.09469 D82 -3.04550 -0.00001 0.00046 -0.00257 -0.00211 -3.04760 D83 -3.13925 0.00000 -0.00002 0.00021 0.00019 -3.13906 D84 0.00920 0.00001 -0.00006 0.00034 0.00028 0.00948 D85 0.00322 -0.00000 -0.00007 0.00009 0.00002 0.00323 D86 -3.13152 -0.00000 -0.00011 0.00022 0.00011 -3.13141 D87 3.13952 -0.00000 0.00003 -0.00025 -0.00022 3.13931 D88 -0.00054 -0.00001 0.00002 -0.00043 -0.00040 -0.00094 D89 -0.00292 0.00000 0.00008 -0.00013 -0.00005 -0.00297 D90 3.14020 -0.00000 0.00008 -0.00031 -0.00023 3.13997 D91 -0.00123 0.00000 0.00000 0.00002 0.00002 -0.00120 D92 -3.14053 0.00000 -0.00001 0.00009 0.00008 -3.14045 D93 3.13366 -0.00000 0.00004 -0.00012 -0.00007 3.13359 D94 -0.00564 0.00000 0.00003 -0.00005 -0.00001 -0.00566 D95 -0.00110 0.00000 0.00005 -0.00008 -0.00002 -0.00113 D96 3.14152 0.00000 0.00003 -0.00005 -0.00003 3.14150 D97 3.13821 0.00000 0.00006 -0.00015 -0.00008 3.13813 D98 -0.00235 -0.00000 0.00004 -0.00012 -0.00008 -0.00244 D99 0.00140 -0.00000 -0.00004 0.00004 -0.00001 0.00139 D100 -3.14110 -0.00000 -0.00004 0.00011 0.00007 -3.14104 D101 -3.14123 -0.00000 -0.00002 0.00001 -0.00001 -3.14123 D102 -0.00054 0.00000 -0.00001 0.00008 0.00007 -0.00047 D103 0.00063 -0.00000 -0.00002 0.00007 0.00004 0.00068 D104 3.14068 0.00001 -0.00002 0.00025 0.00023 3.14091 D105 -3.14005 -0.00000 -0.00003 -0.00000 -0.00003 -3.14008 D106 0.00000 0.00000 -0.00002 0.00018 0.00015 0.00016 Item Value Threshold Converged? Maximum Force 0.000930 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.079223 0.000006 NO RMS Displacement 0.010420 0.000004 NO Predicted change in Energy=-3.652391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183929 5.350860 7.722389 2 9 0 -0.354163 7.442552 1.447554 3 9 0 2.960329 10.157736 4.805351 4 8 0 2.705499 5.927271 5.032915 5 1 0 1.757545 5.740419 4.990971 6 7 0 5.191558 6.068304 1.644735 7 7 0 4.920417 8.135051 2.525159 8 7 0 4.747782 7.187127 3.474103 9 7 0 1.872769 7.723354 8.747138 10 7 0 -0.089159 9.127329 15.963719 11 6 0 5.183169 7.413598 1.450295 12 6 0 4.909108 5.965027 2.930957 13 6 0 4.402468 7.543581 4.827919 14 6 0 2.899011 7.318037 5.130221 15 6 0 2.007503 8.105903 4.112199 16 6 0 1.184860 7.409053 3.221014 17 6 0 0.433021 8.126245 2.301569 18 6 0 0.424346 9.522599 2.284278 19 6 0 1.268000 10.202478 3.143916 20 6 0 2.053045 9.497111 4.015695 21 6 0 2.547138 7.839732 6.467286 22 6 0 2.192761 7.118603 7.592539 23 6 0 1.756961 5.499708 9.346675 24 6 0 1.635325 6.845110 9.729611 25 6 0 1.268144 7.318079 11.073526 26 6 0 1.109474 6.430820 12.146998 27 6 0 0.760129 6.898828 13.404258 28 6 0 0.564934 8.272096 13.605235 29 6 0 0.723838 9.168672 12.538820 30 6 0 1.072832 8.690217 11.286343 31 6 0 0.204345 8.759355 14.900552 32 1 0 5.383435 7.876205 0.493087 33 1 0 4.813092 5.054119 3.503742 34 1 0 1.153648 6.326680 3.185511 35 1 0 -0.286522 10.027609 1.630497 36 1 0 2.558749 8.917495 6.593725 37 1 0 1.603577 4.617367 9.953256 38 1 0 1.263261 5.365362 12.014328 39 1 0 0.639850 6.207645 14.231149 40 1 0 0.572705 10.230913 12.697146 41 1 0 1.197305 9.375780 10.455691 42 1 0 4.657326 8.592174 4.966690 43 1 0 4.981657 6.929794 5.522237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.084535 0.000000 3 F 5.676086 5.443609 0.000000 4 O 2.799564 4.951002 4.244238 0.000000 5 H 2.791810 4.462328 4.581902 0.967104 0.000000 6 N 6.818976 5.716858 5.629506 4.204776 4.805960 7 N 6.500099 5.427889 3.623876 4.008615 4.671001 8 N 5.290855 5.495633 3.713722 2.861477 3.651762 9 N 2.603010 7.636884 4.758854 4.208897 4.249012 10 N 9.346024 14.616010 11.613367 11.727445 11.631108 11 C 7.251860 5.537408 4.871109 4.602518 5.202961 12 C 5.546316 5.664414 4.988978 3.045578 3.771797 13 C 4.255337 5.836317 2.985645 2.352484 3.205244 14 C 3.331735 4.915351 2.858879 1.407532 1.952232 15 C 4.544761 3.621855 2.366084 2.466040 2.535790 16 C 5.049423 2.348376 3.635611 2.791237 2.499011 17 C 6.336697 1.347752 4.096726 4.178504 3.831372 18 C 7.076199 2.373347 3.631862 5.068042 4.838232 19 C 6.733464 3.623016 2.371992 4.890002 4.853992 20 C 5.563102 4.075685 1.372277 3.768845 3.892456 21 C 2.810993 5.811455 2.881996 2.395831 2.685158 22 C 1.772528 6.659775 4.194509 2.869469 2.976064 23 C 1.686050 8.404023 6.615810 4.437462 4.362350 24 C 2.561774 8.538587 6.080909 4.903739 4.867236 25 C 3.992334 9.762515 7.086406 6.363122 6.302856 26 C 4.679522 10.846378 8.438918 7.308285 7.218405 27 C 6.058634 12.020817 9.455293 8.649149 8.551032 28 C 6.764809 12.220560 9.312976 9.141384 9.057442 29 C 6.317085 11.276424 8.110899 8.412626 8.354130 30 C 5.008753 10.019718 6.907931 7.028858 6.985832 31 C 8.189177 13.528823 10.557651 10.566302 10.475027 32 H 8.299217 5.832589 5.447242 5.619583 6.159514 33 H 4.979712 6.052524 5.583352 2.746399 3.466875 34 H 4.753627 2.557177 4.534861 2.445541 1.992004 35 H 8.067605 2.592405 4.542981 6.110762 5.818161 36 H 3.759688 6.094554 2.213085 3.376256 3.647541 37 H 2.419006 9.173951 7.683579 5.209591 5.090111 38 H 4.389600 10.889789 8.821351 7.150939 7.050712 39 H 6.744050 12.881512 10.480148 9.431491 9.319250 40 H 7.152564 11.627010 8.245395 9.044921 8.997417 41 H 4.964308 9.342963 5.970432 6.601013 6.587328 42 H 4.921146 6.230647 2.314479 3.303894 4.067163 43 H 3.893710 6.733270 3.875474 2.534833 3.477319 6 7 8 9 10 6 N 0.000000 7 N 2.262765 0.000000 8 N 2.189815 1.352353 0.000000 9 N 8.012346 6.940511 6.029772 0.000000 10 N 15.565247 14.376209 13.533326 7.609162 0.000000 11 C 1.359299 1.320933 2.082462 8.018642 15.536209 12 C 1.320913 2.207669 1.347056 6.792572 14.312083 13 C 3.596077 2.433272 1.441915 4.668188 12.111524 14 C 4.355023 3.397050 2.485522 3.781474 11.382767 15 C 4.514245 3.317321 2.959806 4.652650 12.078817 16 C 4.509534 3.868549 3.578787 5.577639 12.920996 17 C 5.225920 4.492972 4.568801 6.616688 13.708726 18 C 5.921781 4.711473 5.055909 6.863219 13.694782 19 C 5.893493 4.242319 4.616303 6.156940 12.936197 20 C 5.218088 3.506955 3.590398 5.056211 12.144177 21 C 5.778228 4.610861 3.771986 2.380345 9.939326 22 C 6.743315 5.843939 4.847097 1.342095 8.906110 23 C 8.452198 7.967784 6.802904 2.305961 7.768723 24 C 8.866535 8.022463 6.995409 1.339009 6.859043 25 C 10.288694 9.331726 8.359202 2.437600 5.387917 26 C 11.273524 10.488445 9.435486 3.716491 4.824442 27 C 12.594194 11.712858 10.704788 4.858660 3.498335 28 C 13.012145 11.906180 11.014228 5.060895 2.592625 29 C 12.175956 10.906560 10.113740 4.217325 3.520314 30 C 10.807356 9.584909 8.763312 2.832363 4.839332 31 C 14.416336 13.258260 12.396712 6.459213 1.162701 32 H 2.152119 2.100167 3.124954 8.970926 16.457675 33 H 2.151213 3.234391 2.134213 6.577501 13.995504 34 H 4.329604 4.230227 3.706947 5.779233 13.140427 35 H 6.759117 5.611988 6.067243 7.785802 14.362824 36 H 6.288250 4.768955 4.185461 2.556116 9.739211 37 H 9.165716 8.862966 7.646510 3.342805 7.702648 38 H 11.110991 10.539939 9.401924 4.075066 5.619530 39 H 13.384890 12.612230 11.556320 5.821669 3.472436 40 H 12.681361 11.258977 10.571681 4.855984 3.510906 41 H 10.223816 8.848408 8.132569 2.471015 5.661721 42 H 4.206033 2.497850 2.051867 4.774976 11.989585 43 H 3.977593 3.230924 2.077443 4.549166 11.813843 11 12 13 14 15 11 C 0.000000 12 C 2.089455 0.000000 13 C 3.469111 2.519322 0.000000 14 C 4.332247 3.272291 1.550045 0.000000 15 C 4.201175 3.794470 2.562092 1.565850 0.000000 16 C 4.372863 4.004918 3.599061 2.567424 1.398768 17 C 4.878159 5.010224 4.741144 3.838694 2.399539 18 C 5.271604 5.760868 5.119773 4.368461 2.802626 19 C 5.096543 5.590976 4.441901 3.863367 2.424884 20 C 4.551920 4.670050 3.161609 2.589631 1.395294 21 C 5.683348 4.647477 2.493487 1.477743 2.430738 22 C 6.837888 5.517212 3.564623 2.569353 3.622409 23 C 8.817862 7.163379 5.620968 4.731711 5.852757 24 C 9.025377 7.596966 5.671995 4.793219 5.769179 25 C 10.389567 9.021574 6.991598 6.163002 7.044670 26 C 11.488267 9.979458 8.102528 7.295529 8.256533 27 C 12.756390 11.303807 9.340018 8.556299 9.452795 28 C 13.031027 11.753069 9.607220 8.842172 9.603455 29 C 12.079788 10.958597 8.696622 7.939998 8.589831 30 C 10.736501 9.589377 7.356119 6.566251 7.258331 31 C 14.405178 13.161089 10.979995 10.237089 10.957505 32 H 1.081832 3.133815 4.456871 5.290267 4.954559 33 H 3.149721 1.080304 2.849469 3.381489 4.189862 34 H 4.519889 3.781411 3.838382 2.794812 2.180242 35 H 6.064902 6.722376 6.195202 5.453207 3.887718 36 H 5.966922 5.259005 2.899140 2.194513 2.668431 37 H 9.640162 7.877526 6.531891 5.677450 6.815496 38 H 11.452499 9.806092 8.139026 7.340269 8.396910 39 H 13.617866 12.082209 10.215809 9.442651 10.385904 40 H 12.477391 11.505678 9.154975 8.435336 8.959666 41 H 10.041635 9.057171 6.730665 5.957411 6.519885 42 H 3.745742 3.333092 1.088006 2.177576 2.826336 43 H 4.105530 2.766003 1.092828 2.154489 3.495287 16 17 18 19 20 16 C 0.000000 17 C 1.387445 0.000000 18 C 2.433708 1.396488 0.000000 19 C 2.795726 2.391126 1.383100 0.000000 20 C 2.396925 2.728000 2.377208 1.368882 0.000000 21 C 3.546769 4.680254 4.983558 4.273588 3.000222 22 C 4.495604 5.666250 6.089674 5.491422 4.297747 23 C 6.441787 7.634463 8.236320 7.799318 6.669801 24 C 6.548495 7.632997 8.004274 7.401232 6.313195 25 C 7.853480 8.848603 9.100702 8.437919 7.428137 26 C 8.979744 10.013217 10.358655 9.762480 8.741312 27 C 10.204861 11.175117 11.430262 10.791046 9.826893 28 C 10.438449 11.305376 11.390681 10.661139 9.781330 29 C 9.493698 10.294296 10.265018 9.467264 8.632399 30 C 8.167219 9.025164 9.063696 8.283970 7.380665 31 C 11.798150 12.616952 12.641255 11.892538 11.065355 32 H 5.028702 5.276337 5.523726 5.419893 5.111517 33 H 4.334711 5.483448 6.380870 6.261210 5.255486 34 H 1.083405 2.130514 3.399706 3.877708 3.398493 35 H 3.398756 2.140856 1.089861 2.176592 3.382924 36 H 3.941846 4.854626 4.846975 3.901077 2.690340 37 H 7.300132 8.498867 9.179603 8.813240 7.698607 38 H 9.028023 10.131607 10.614155 10.103561 9.037325 39 H 11.088891 12.084646 12.400125 11.801695 10.824657 40 H 9.906297 10.607411 10.437986 9.578542 8.837277 41 H 7.497248 8.284635 8.209204 7.358702 6.497735 42 H 4.062657 5.016444 5.096975 4.171704 2.916433 43 H 4.465532 5.700376 6.162475 5.491641 4.175829 21 22 23 24 25 21 C 0.000000 22 C 1.382680 0.000000 23 C 3.793543 2.426466 0.000000 24 C 3.530359 2.225446 1.404115 0.000000 25 C 4.808886 3.607211 2.554883 1.471268 0.000000 26 C 6.025863 4.731770 3.021260 2.508369 1.401695 27 C 7.224976 5.989726 4.406267 3.777815 2.422017 28 C 7.420673 6.335052 5.219425 4.266438 2.795390 29 C 6.477193 5.552135 4.971763 3.757846 2.422406 30 C 5.110794 4.167541 3.796010 2.478757 1.402212 31 C 8.800816 7.749382 6.624308 5.696549 4.225527 32 H 6.613393 7.820267 9.858249 10.021220 11.366301 33 H 4.655833 5.276977 6.608960 7.215766 8.659896 34 H 3.873137 4.596607 6.245624 6.582251 7.950897 35 H 6.017555 7.082027 9.176988 8.911647 9.946322 36 H 1.085217 2.089878 4.461263 3.870565 4.928732 37 H 4.840034 3.489457 1.081663 2.239166 2.943020 38 H 6.208101 4.846653 2.716277 2.747366 2.167542 39 H 8.159597 6.878409 5.060355 4.654157 3.405643 40 H 6.958972 6.194196 5.917129 4.625915 3.406520 41 H 4.482061 3.779341 4.070266 2.668960 2.149621 42 H 2.696451 3.891089 6.095878 5.905094 7.099529 43 H 2.765499 3.478468 5.202897 5.376532 6.690123 26 27 28 29 30 26 C 0.000000 27 C 1.386282 0.000000 28 C 2.411074 1.401555 0.000000 29 C 2.792504 2.429505 1.402263 0.000000 30 C 2.418045 2.791491 2.410404 1.385429 0.000000 31 C 3.717983 2.451398 1.430137 2.452589 3.717735 32 H 12.496780 13.748766 13.975089 12.980061 11.650678 33 H 9.503576 10.855859 11.421137 10.737047 9.369078 34 H 8.962201 10.242315 10.616114 9.784991 8.438976 35 H 11.201896 12.227273 12.132649 10.988635 9.842349 36 H 6.254821 7.327579 7.317999 6.226888 4.927501 37 H 2.888815 4.222071 5.269988 5.307868 4.318208 38 H 1.084644 2.129921 3.386406 3.877014 3.408942 39 H 2.148032 1.084412 2.158550 3.411556 3.875889 40 H 3.877047 3.411441 2.159086 1.084557 2.148077 41 H 3.397208 3.875624 3.396710 2.146273 1.084192 42 H 8.295512 9.447122 9.564235 8.552299 7.266101 43 H 7.689618 8.941393 9.308280 8.507293 7.183517 31 32 33 34 35 31 C 0.000000 32 H 15.335514 0.000000 33 H 12.839649 4.165754 0.000000 34 H 12.002553 5.247978 3.887443 0.000000 35 H 13.339557 6.170142 7.365508 4.264860 0.000000 36 H 8.635485 6.803008 5.436518 4.505836 5.827654 37 H 6.602246 10.695894 7.217199 6.994753 10.105024 38 H 4.579387 12.490763 9.226497 8.881676 11.487486 39 H 2.673760 14.629424 11.568225 11.058222 13.199497 40 H 2.675102 13.327672 11.370961 10.298143 11.101817 41 H 4.595948 10.909899 8.948758 7.883809 8.972775 42 H 10.887543 4.588352 3.831750 4.536609 6.134516 43 H 10.682827 5.133173 2.760596 4.525228 7.245399 36 37 38 39 40 36 H 0.000000 37 H 5.539847 0.000000 38 H 6.609000 2.218858 0.000000 39 H 8.328007 4.664560 2.452014 0.000000 40 H 6.551426 6.332735 4.961522 4.306316 0.000000 41 H 4.120478 4.802083 4.303157 4.960032 2.479011 42 H 2.675276 7.070383 8.461749 10.375755 8.895479 43 H 3.312028 6.032634 7.643374 9.757968 9.045196 41 42 43 41 H 0.000000 42 H 6.535665 0.000000 43 H 6.681553 1.782506 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148018 0.0583468 0.0551696 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3760211863 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.001125 0.002218 -0.002876 Rot= 1.000000 -0.000121 -0.000025 0.000014 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1992. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1925 42. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1770. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1120 479. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54421759 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000156377 -0.000245874 -0.000147427 2 9 0.000170319 0.000108603 0.000177896 3 9 -0.000201989 0.000220151 -0.000084204 4 8 -0.000156352 -0.000438836 0.000208639 5 1 0.000132082 -0.000000843 -0.000094928 6 7 -0.000168077 -0.000263123 0.000164097 7 7 -0.000171477 0.000257579 -0.000032911 8 7 0.000001142 -0.000034505 0.000035675 9 7 0.000051697 0.000051906 -0.000228437 10 7 -0.000012174 0.000988149 -0.000261419 11 6 0.000130877 -0.000018642 0.000392735 12 6 0.000082917 -0.000088799 -0.000419387 13 6 0.000234134 -0.000041130 -0.000074705 14 6 0.000379954 0.000672142 -0.000384971 15 6 -0.000241923 -0.000698299 -0.000121895 16 6 0.000050266 0.000155100 0.000076576 17 6 -0.000153675 -0.000468073 -0.000125634 18 6 0.000088948 0.000599479 0.000061390 19 6 0.000122900 -0.000516280 0.000027483 20 6 -0.000183140 0.000750287 0.000019813 21 6 -0.000159954 0.000063426 0.000207900 22 6 -0.000185252 0.000253100 0.000187553 23 6 -0.000119819 0.000164342 0.000156086 24 6 0.000119280 -0.000270707 -0.000123874 25 6 0.000031442 -0.000020017 0.000010336 26 6 -0.000058553 0.000031599 0.000158567 27 6 0.000002588 -0.000245994 0.000129796 28 6 -0.000020459 0.001276897 -0.000358998 29 6 0.000086957 -0.000155403 -0.000274692 30 6 -0.000052019 0.000299440 0.000088229 31 6 0.000032493 -0.002128697 0.000575143 32 1 -0.000021568 -0.000013857 0.000065398 33 1 0.000019243 0.000024819 -0.000025826 34 1 -0.000006872 -0.000034066 -0.000045310 35 1 0.000009261 -0.000004867 0.000037493 36 1 0.000064080 -0.000056805 0.000028252 37 1 -0.000008482 0.000031610 -0.000013582 38 1 -0.000021768 0.000031259 0.000045492 39 1 0.000007185 -0.000005165 -0.000018747 40 1 0.000011881 0.000007579 -0.000030465 41 1 -0.000001616 -0.000031891 0.000025630 42 1 -0.000019543 -0.000192350 0.000066006 43 1 -0.000021309 -0.000013244 -0.000078771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128697 RMS 0.000311902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002239818 RMS 0.000199343 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= 7.65D-06 DEPred=-3.65D-05 R=-2.10D-01 Trust test=-2.10D-01 RLast= 4.84D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00231 0.00838 0.01067 0.01133 0.01179 Eigenvalues --- 0.01319 0.01423 0.01550 0.01636 0.01689 Eigenvalues --- 0.01707 0.01785 0.01819 0.01948 0.02028 Eigenvalues --- 0.02066 0.02067 0.02086 0.02115 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02206 0.02208 0.02249 0.02277 0.02285 Eigenvalues --- 0.02316 0.02445 0.02462 0.02510 0.02543 Eigenvalues --- 0.03292 0.04441 0.05356 0.05714 0.07093 Eigenvalues --- 0.07286 0.08096 0.09395 0.11354 0.12863 Eigenvalues --- 0.15623 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16195 0.17134 0.19758 0.21767 0.22125 Eigenvalues --- 0.22485 0.22985 0.23476 0.23524 0.23649 Eigenvalues --- 0.23725 0.23914 0.24515 0.24884 0.24970 Eigenvalues --- 0.24983 0.24995 0.24999 0.25400 0.25769 Eigenvalues --- 0.26759 0.27486 0.28045 0.28581 0.32749 Eigenvalues --- 0.34315 0.34391 0.34948 0.35053 0.35119 Eigenvalues --- 0.35303 0.35356 0.35369 0.35438 0.35528 Eigenvalues --- 0.35532 0.35785 0.35796 0.35881 0.36341 Eigenvalues --- 0.39690 0.40975 0.41586 0.42339 0.42834 Eigenvalues --- 0.43625 0.43860 0.44107 0.45368 0.45497 Eigenvalues --- 0.46017 0.46591 0.46645 0.46665 0.48091 Eigenvalues --- 0.48567 0.49522 0.51399 0.51815 0.52582 Eigenvalues --- 0.53209 0.53845 0.54239 0.55791 0.56915 Eigenvalues --- 0.59324 0.63111 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-7.62877553D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59680 0.44345 -0.04025 Iteration 1 RMS(Cart)= 0.00534953 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34959 0.00018 -0.00035 0.00084 0.00049 3.35008 R2 3.18617 0.00011 -0.00029 0.00066 0.00037 3.18654 R3 2.54688 -0.00027 0.00029 -0.00067 -0.00037 2.54651 R4 2.59323 -0.00008 -0.00038 0.00056 0.00018 2.59341 R5 1.82756 -0.00013 -0.00029 0.00045 0.00016 1.82772 R6 2.65985 0.00043 -0.00034 0.00089 0.00056 2.66040 R7 2.56870 0.00012 0.00009 -0.00009 0.00000 2.56870 R8 2.49616 -0.00040 -0.00003 -0.00016 -0.00019 2.49597 R9 2.55558 -0.00011 -0.00030 0.00045 0.00015 2.55573 R10 2.49620 -0.00009 0.00000 -0.00005 -0.00005 2.49615 R11 2.54557 0.00019 -0.00008 0.00026 0.00018 2.54575 R12 2.72483 -0.00017 0.00024 -0.00056 -0.00031 2.72451 R13 2.53619 -0.00022 0.00002 -0.00017 -0.00015 2.53604 R14 2.53036 0.00006 0.00035 -0.00053 -0.00018 2.53018 R15 2.19719 0.00008 0.00006 -0.00009 -0.00003 2.19716 R16 2.04437 -0.00007 -0.00012 0.00014 0.00002 2.04439 R17 2.04148 -0.00004 -0.00011 0.00016 0.00005 2.04153 R18 2.92916 0.00000 0.00004 -0.00008 -0.00004 2.92912 R19 2.05603 -0.00018 -0.00009 0.00003 -0.00006 2.05597 R20 2.06514 -0.00005 -0.00010 0.00012 0.00003 2.06517 R21 2.95903 0.00023 0.00106 -0.00141 -0.00036 2.95867 R22 2.79253 0.00017 -0.00034 0.00076 0.00042 2.79295 R23 2.64329 -0.00008 -0.00007 0.00007 -0.00000 2.64329 R24 2.63672 0.00074 0.00016 0.00028 0.00044 2.63717 R25 2.62189 -0.00004 -0.00009 0.00014 0.00005 2.62194 R26 2.04734 0.00004 -0.00010 0.00020 0.00011 2.04745 R27 2.63898 0.00030 0.00004 0.00013 0.00017 2.63915 R28 2.61368 -0.00031 0.00016 -0.00051 -0.00036 2.61332 R29 2.05954 -0.00003 -0.00002 0.00001 -0.00001 2.05952 R30 2.58681 -0.00036 0.00014 -0.00047 -0.00033 2.58648 R31 2.61289 -0.00009 0.00037 -0.00066 -0.00029 2.61260 R32 2.05076 -0.00005 -0.00004 -0.00004 -0.00008 2.05069 R33 2.65339 -0.00015 -0.00005 -0.00006 -0.00011 2.65329 R34 2.04405 -0.00003 -0.00002 0.00001 -0.00001 2.04403 R35 2.78029 0.00010 0.00005 -0.00000 0.00005 2.78034 R36 2.64882 0.00011 0.00010 -0.00010 0.00000 2.64882 R37 2.64980 0.00015 -0.00008 0.00022 0.00015 2.64995 R38 2.61969 -0.00018 0.00009 -0.00027 -0.00018 2.61952 R39 2.04968 -0.00004 -0.00013 0.00019 0.00006 2.04974 R40 2.64856 0.00007 -0.00004 0.00011 0.00007 2.64863 R41 2.04924 -0.00001 -0.00008 0.00013 0.00005 2.04929 R42 2.64989 0.00013 0.00005 0.00000 0.00005 2.64995 R43 2.70257 -0.00011 -0.00004 -0.00001 -0.00005 2.70252 R44 2.61808 -0.00016 0.00007 -0.00021 -0.00014 2.61794 R45 2.04952 0.00000 -0.00009 0.00016 0.00007 2.04958 R46 2.04883 -0.00004 -0.00004 0.00003 -0.00001 2.04882 A1 1.55459 -0.00013 0.00035 -0.00072 -0.00038 1.55421 A2 1.90569 0.00006 0.00062 -0.00099 -0.00037 1.90531 A3 1.78784 -0.00015 -0.00087 0.00124 0.00038 1.78822 A4 1.78599 -0.00028 -0.00097 0.00130 0.00033 1.78632 A5 1.91527 0.00012 0.00056 -0.00079 -0.00023 1.91504 A6 2.11311 -0.00017 -0.00021 0.00011 -0.00010 2.11300 A7 2.25432 0.00005 -0.00036 0.00069 0.00033 2.25465 A8 1.95839 -0.00007 0.00025 -0.00050 -0.00025 1.95814 A9 2.01017 0.00027 0.00110 -0.00149 -0.00039 2.00978 A10 2.15152 -0.00012 -0.00052 0.00073 0.00021 2.15173 A11 2.12146 -0.00015 -0.00057 0.00075 0.00018 2.12164 A12 1.92548 0.00003 0.00017 -0.00026 -0.00008 1.92540 A13 2.21582 -0.00003 -0.00006 0.00006 -0.00000 2.21581 A14 2.14189 -0.00000 -0.00011 0.00020 0.00009 2.14197 A15 1.95997 -0.00019 -0.00005 -0.00013 -0.00018 1.95979 A16 1.87749 0.00011 -0.00020 0.00064 0.00044 1.87793 A17 1.90790 0.00001 0.00003 -0.00021 -0.00017 1.90772 A18 1.92044 0.00006 0.00014 -0.00009 0.00005 1.92049 A19 1.88434 0.00004 0.00038 -0.00070 -0.00032 1.88402 A20 1.91359 -0.00003 -0.00032 0.00051 0.00019 1.91379 A21 1.83759 -0.00027 -0.00017 -0.00034 -0.00050 1.83709 A22 1.95405 -0.00002 -0.00030 0.00003 -0.00027 1.95378 A23 1.95913 0.00003 0.00095 -0.00221 -0.00126 1.95787 A24 1.93074 0.00037 -0.00037 0.00148 0.00111 1.93185 A25 1.93483 0.00009 -0.00040 0.00112 0.00072 1.93555 A26 1.84944 -0.00018 0.00027 -0.00001 0.00026 1.84969 A27 2.09254 -0.00021 -0.00085 0.00086 0.00001 2.09255 A28 2.12712 0.00037 0.00087 -0.00072 0.00015 2.12727 A29 2.06220 -0.00016 0.00000 -0.00016 -0.00015 2.06204 A30 2.07532 0.00009 0.00026 -0.00022 0.00004 2.07536 A31 2.13594 -0.00001 -0.00038 0.00052 0.00014 2.13608 A32 2.07042 -0.00008 0.00020 -0.00045 -0.00025 2.07017 A33 2.06485 -0.00004 -0.00009 0.00012 0.00003 2.06488 A34 2.08951 0.00004 0.00026 -0.00038 -0.00011 2.08939 A35 2.12756 -0.00000 -0.00022 0.00034 0.00012 2.12768 A36 2.07149 -0.00010 0.00004 -0.00032 -0.00028 2.07121 A37 2.06554 0.00006 -0.00010 0.00032 0.00022 2.06576 A38 2.14471 0.00004 0.00005 0.00000 0.00006 2.14477 A39 2.08558 0.00029 0.00009 0.00037 0.00046 2.08604 A40 2.05080 0.00043 0.00055 -0.00022 0.00033 2.05112 A41 2.09159 -0.00031 -0.00036 0.00014 -0.00022 2.09138 A42 2.14017 -0.00011 -0.00022 0.00010 -0.00012 2.14005 A43 2.23097 -0.00008 0.00105 -0.00194 -0.00089 2.23008 A44 2.04146 0.00005 -0.00039 0.00084 0.00046 2.04192 A45 2.01074 0.00002 -0.00066 0.00109 0.00043 2.01117 A46 1.96619 0.00010 -0.00032 0.00064 0.00032 1.96651 A47 2.19079 -0.00009 0.00059 -0.00109 -0.00050 2.19029 A48 2.12495 -0.00002 -0.00028 0.00044 0.00016 2.12511 A49 1.94901 0.00003 -0.00005 0.00011 0.00006 1.94907 A50 2.09918 -0.00000 -0.00021 0.00037 0.00016 2.09934 A51 2.23495 -0.00002 0.00026 -0.00047 -0.00021 2.23474 A52 1.99654 0.00007 -0.00023 0.00049 0.00025 1.99679 A53 2.09859 -0.00002 0.00018 -0.00034 -0.00017 2.09842 A54 2.18801 -0.00005 0.00006 -0.00015 -0.00009 2.18792 A55 2.12270 -0.00005 -0.00014 0.00018 0.00005 2.12275 A56 2.08056 0.00004 0.00006 -0.00006 0.00000 2.08056 A57 2.07992 0.00001 0.00008 -0.00013 -0.00005 2.07987 A58 2.10527 0.00006 -0.00000 0.00010 0.00009 2.10536 A59 2.10839 0.00002 0.00008 -0.00010 -0.00002 2.10837 A60 2.06950 -0.00007 -0.00007 0.00000 -0.00007 2.06943 A61 2.08970 -0.00008 -0.00016 0.00017 0.00001 2.08971 A62 2.09940 0.00002 -0.00003 0.00007 0.00005 2.09945 A63 2.09408 0.00006 0.00019 -0.00024 -0.00005 2.09402 A64 2.09629 0.00005 0.00022 -0.00032 -0.00011 2.09618 A65 2.09304 -0.00050 -0.00030 -0.00010 -0.00039 2.09264 A66 2.09386 0.00044 0.00008 0.00042 0.00050 2.09436 A67 2.08892 0.00002 -0.00012 0.00026 0.00014 2.08906 A68 2.09372 0.00002 0.00020 -0.00030 -0.00010 2.09361 A69 2.10055 -0.00005 -0.00007 0.00004 -0.00003 2.10052 A70 2.10626 -0.00007 -0.00001 -0.00007 -0.00008 2.10618 A71 2.07887 0.00003 0.00018 -0.00029 -0.00011 2.07876 A72 2.09806 0.00004 -0.00017 0.00036 0.00019 2.09825 A73 3.11587 0.00224 0.01529 0.01433 0.02962 3.14549 A74 3.14058 0.00005 0.00063 -0.00014 0.00049 3.14106 D1 -0.00734 0.00005 -0.00095 0.00247 0.00151 -0.00582 D2 3.08112 0.00001 -0.00114 0.00218 0.00104 3.08216 D3 0.00174 -0.00006 0.00085 -0.00236 -0.00151 0.00023 D4 3.13406 -0.00002 0.00041 -0.00103 -0.00061 3.13345 D5 -2.89621 -0.00005 -0.00086 0.00259 0.00173 -2.89448 D6 -0.79731 0.00022 -0.00159 0.00419 0.00261 -0.79470 D7 1.28027 -0.00000 -0.00080 0.00268 0.00188 1.28216 D8 0.00353 -0.00009 -0.00156 0.00149 -0.00007 0.00346 D9 3.13632 0.00001 0.00046 -0.00066 -0.00020 3.13612 D10 -0.00508 0.00005 0.00058 -0.00044 0.00014 -0.00494 D11 3.13768 0.00004 0.00089 -0.00104 -0.00015 3.13752 D12 -0.00273 -0.00006 -0.00135 0.00146 0.00011 -0.00262 D13 -3.11389 -0.00005 -0.00111 0.00131 0.00020 -3.11369 D14 -0.00053 0.00009 0.00183 -0.00185 -0.00003 -0.00056 D15 -3.13349 -0.00000 -0.00016 0.00026 0.00010 -3.13339 D16 0.00520 0.00001 0.00050 -0.00066 -0.00017 0.00504 D17 -3.13750 0.00002 0.00020 -0.00009 0.00011 -3.13739 D18 3.11317 -0.00001 0.00024 -0.00051 -0.00027 3.11289 D19 -0.02953 -0.00000 -0.00006 0.00006 0.00000 -0.02953 D20 1.78291 0.00003 -0.00023 0.00059 0.00036 1.78327 D21 -0.33269 -0.00000 -0.00024 0.00035 0.00012 -0.33257 D22 -2.40938 -0.00003 0.00024 -0.00051 -0.00027 -2.40965 D23 -1.32173 0.00004 0.00004 0.00044 0.00048 -1.32125 D24 2.84586 0.00001 0.00004 0.00020 0.00024 2.84610 D25 0.76916 -0.00001 0.00051 -0.00067 -0.00015 0.76901 D26 0.01109 -0.00003 0.00078 -0.00186 -0.00108 0.01001 D27 -3.07965 0.00001 0.00093 -0.00154 -0.00060 -3.08025 D28 -0.00993 -0.00001 -0.00013 0.00004 -0.00009 -0.01002 D29 -3.14121 0.00001 -0.00026 0.00058 0.00032 -3.14089 D30 1.13558 0.00000 0.00304 -0.00341 -0.00037 1.13520 D31 -0.97863 -0.00001 0.00371 -0.00405 -0.00035 -0.97898 D32 -3.02504 -0.00008 0.00386 -0.00566 -0.00180 -3.02684 D33 -3.05684 0.00006 0.00284 -0.00275 0.00009 -3.05674 D34 1.11214 0.00004 0.00351 -0.00339 0.00012 1.11226 D35 -0.93427 -0.00002 0.00367 -0.00500 -0.00133 -0.93560 D36 -0.96898 0.00008 0.00277 -0.00260 0.00017 -0.96881 D37 -3.08319 0.00006 0.00344 -0.00325 0.00019 -3.08299 D38 1.15359 -0.00000 0.00359 -0.00485 -0.00126 1.15233 D39 -0.03626 -0.00009 0.00091 -0.00623 -0.00532 -0.04159 D40 -3.12138 -0.00014 0.00047 -0.00595 -0.00549 -3.12686 D41 2.00743 -0.00020 0.00026 -0.00567 -0.00541 2.00202 D42 -1.07768 -0.00025 -0.00017 -0.00540 -0.00557 -1.08326 D43 -2.17748 0.00000 -0.00027 -0.00352 -0.00378 -2.18126 D44 1.02059 -0.00005 -0.00071 -0.00324 -0.00394 1.01665 D45 0.11179 -0.00005 0.00165 -0.00291 -0.00126 0.11053 D46 -3.02310 -0.00007 0.00107 -0.00245 -0.00138 -3.02448 D47 -1.93780 0.00021 0.00152 -0.00181 -0.00029 -1.93809 D48 1.21050 0.00018 0.00094 -0.00135 -0.00041 1.21009 D49 2.24978 -0.00018 0.00203 -0.00421 -0.00218 2.24760 D50 -0.88511 -0.00020 0.00145 -0.00374 -0.00229 -0.88740 D51 -3.10904 -0.00002 -0.00035 0.00038 0.00003 -3.10901 D52 -0.02735 -0.00004 0.00133 -0.00255 -0.00123 -0.02858 D53 -0.02185 0.00005 0.00010 0.00010 0.00020 -0.02165 D54 3.05984 0.00002 0.00178 -0.00284 -0.00106 3.05878 D55 0.05351 -0.00005 0.00156 -0.00195 -0.00039 0.05313 D56 -3.12616 -0.00001 0.00065 -0.00125 -0.00061 -3.12676 D57 -3.03254 -0.00009 0.00116 -0.00171 -0.00055 -3.03309 D58 0.07097 -0.00006 0.00024 -0.00101 -0.00077 0.07020 D59 3.14018 -0.00002 0.00045 -0.00082 -0.00038 3.13981 D60 -0.05584 -0.00000 -0.00058 0.00108 0.00051 -0.05533 D61 0.05622 0.00001 -0.00115 0.00197 0.00082 0.05704 D62 -3.13980 0.00002 -0.00217 0.00388 0.00170 -3.13810 D63 -3.11042 -0.00001 -0.00035 0.00057 0.00023 -3.11019 D64 0.08733 0.00002 -0.00019 0.00047 0.00029 0.08762 D65 0.08635 -0.00002 0.00070 -0.00137 -0.00067 0.08568 D66 -2.99908 0.00001 0.00086 -0.00147 -0.00061 -2.99969 D67 -0.03743 0.00001 -0.00035 0.00047 0.00012 -0.03731 D68 3.04531 -0.00002 -0.00053 0.00058 0.00006 3.04537 D69 3.06175 0.00008 -0.00104 0.00144 0.00040 3.06214 D70 -0.04091 0.00003 -0.00012 0.00073 0.00061 -0.04029 D71 0.07779 0.00002 0.00090 -0.00133 -0.00044 0.07735 D72 -3.12148 -0.00002 0.00069 -0.00164 -0.00095 -3.12242 D73 -3.07041 0.00004 0.00147 -0.00179 -0.00032 -3.07073 D74 0.01351 -0.00000 0.00127 -0.00210 -0.00083 0.01268 D75 0.00422 0.00005 -0.00061 0.00189 0.00127 0.00549 D76 3.13489 0.00003 -0.00048 0.00131 0.00083 3.13572 D77 -3.12721 0.00001 -0.00013 0.00042 0.00029 -3.12693 D78 0.00346 -0.00001 0.00000 -0.00016 -0.00015 0.00331 D79 -3.05842 -0.00003 0.00093 -0.00230 -0.00137 -3.05979 D80 0.08248 -0.00003 0.00084 -0.00203 -0.00119 0.08129 D81 0.09469 -0.00001 0.00079 -0.00170 -0.00091 0.09377 D82 -3.04760 -0.00001 0.00070 -0.00143 -0.00073 -3.04833 D83 -3.13906 0.00001 -0.00007 0.00020 0.00013 -3.13893 D84 0.00948 0.00000 -0.00009 0.00018 0.00009 0.00957 D85 0.00323 -0.00000 0.00002 -0.00007 -0.00006 0.00317 D86 -3.13141 -0.00001 -0.00001 -0.00009 -0.00010 -3.13151 D87 3.13931 -0.00000 0.00008 -0.00019 -0.00011 3.13919 D88 -0.00094 -0.00000 0.00015 -0.00033 -0.00018 -0.00112 D89 -0.00297 0.00000 -0.00001 0.00007 0.00006 -0.00290 D90 3.13997 0.00000 0.00007 -0.00007 -0.00000 3.13997 D91 -0.00120 0.00000 -0.00001 0.00004 0.00003 -0.00118 D92 -3.14045 -0.00000 -0.00003 0.00002 -0.00001 -3.14046 D93 3.13359 0.00001 0.00002 0.00005 0.00007 3.13366 D94 -0.00566 0.00000 -0.00001 0.00004 0.00003 -0.00562 D95 -0.00113 -0.00000 -0.00001 -0.00000 -0.00001 -0.00113 D96 3.14150 -0.00001 0.00000 -0.00010 -0.00009 3.14140 D97 3.13813 0.00000 0.00001 0.00002 0.00003 3.13816 D98 -0.00244 -0.00000 0.00002 -0.00008 -0.00006 -0.00249 D99 0.00139 0.00000 0.00002 -0.00000 0.00002 0.00140 D100 -3.14104 -0.00000 -0.00001 0.00002 0.00000 -3.14104 D101 -3.14123 0.00001 0.00001 0.00009 0.00010 -3.14113 D102 -0.00047 0.00000 -0.00002 0.00011 0.00009 -0.00039 D103 0.00068 -0.00000 -0.00001 -0.00003 -0.00004 0.00063 D104 3.14091 -0.00000 -0.00009 0.00011 0.00002 3.14094 D105 -3.14008 -0.00000 0.00002 -0.00005 -0.00003 -3.14011 D106 0.00016 -0.00000 -0.00006 0.00009 0.00004 0.00019 Item Value Threshold Converged? Maximum Force 0.002240 0.000002 NO RMS Force 0.000199 0.000001 NO Maximum Displacement 0.045101 0.000006 NO RMS Displacement 0.005352 0.000004 NO Predicted change in Energy=-3.814341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183461 5.353021 7.719623 2 9 0 -0.347645 7.439247 1.443513 3 9 0 2.950055 10.162692 4.811002 4 8 0 2.706588 5.930225 5.035560 5 1 0 1.758546 5.743617 4.992607 6 7 0 5.189867 6.065197 1.646674 7 7 0 4.920765 8.133223 2.523932 8 7 0 4.747884 7.186955 3.474597 9 7 0 1.874275 7.724682 8.747991 10 7 0 -0.088025 9.151195 15.954657 11 6 0 5.182413 7.410161 1.449916 12 6 0 4.908172 5.963876 2.933113 13 6 0 4.403369 7.546017 4.827752 14 6 0 2.899966 7.321442 5.130923 15 6 0 2.007048 8.107392 4.112946 16 6 0 1.188415 7.408807 3.219430 17 6 0 0.435180 8.124528 2.299945 18 6 0 0.421503 9.520950 2.284277 19 6 0 1.261075 10.202422 3.146344 20 6 0 2.047092 9.499157 4.018674 21 6 0 2.548120 7.843248 6.468199 22 6 0 2.193279 7.121217 7.592538 23 6 0 1.754863 5.500174 9.343836 24 6 0 1.635502 6.845130 9.728840 25 6 0 1.268667 7.316515 11.073435 26 6 0 1.106978 6.427687 12.145160 27 6 0 0.757910 6.894113 13.402982 28 6 0 0.565949 8.267506 13.606469 29 6 0 0.727871 9.165644 12.541786 30 6 0 1.076556 8.688804 11.288691 31 6 0 0.205534 8.752613 14.902613 32 1 0 5.382604 7.871174 0.491909 33 1 0 4.811744 5.053788 3.507181 34 1 0 1.162140 6.326335 3.181285 35 1 0 -0.289886 10.024375 1.629853 36 1 0 2.560328 8.920889 6.595285 37 1 0 1.599758 4.617289 9.949177 38 1 0 1.258160 5.362060 12.010611 39 1 0 0.635287 6.201665 14.228502 40 1 0 0.579239 10.227983 12.702054 41 1 0 1.203380 9.375523 10.459355 42 1 0 4.658705 8.594665 4.964959 43 1 0 4.982307 6.932798 5.522804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081553 0.000000 3 F 5.672802 5.443525 0.000000 4 O 2.794819 4.950585 4.245407 0.000000 5 H 2.787424 4.461756 4.580492 0.967187 0.000000 6 N 6.813690 5.709057 5.640850 4.203504 4.803400 7 N 6.497504 5.422642 3.637737 4.007999 4.669497 8 N 5.287705 5.491208 3.724671 2.860571 3.650168 9 N 2.603442 7.640275 4.754059 4.206538 4.247460 10 N 9.348880 14.614084 11.594572 11.722251 11.627035 11 C 7.248086 5.530138 4.884337 4.601822 5.201047 12 C 5.541468 5.658554 4.999074 3.044403 3.769639 13 C 4.254426 5.834090 2.993225 2.352240 3.204827 14 C 3.330079 4.915063 2.859644 1.407826 1.952307 15 C 4.541564 3.621722 2.366602 2.465894 2.534362 16 C 5.046594 2.348252 3.635982 2.790946 2.498412 17 C 6.333296 1.347553 4.096843 4.178259 3.830204 18 C 7.072419 2.373175 3.631770 5.067986 4.836423 19 C 6.729217 3.622533 2.371776 4.889817 4.851505 20 C 5.559322 4.075469 1.372372 3.769120 3.890487 21 C 2.810741 5.813445 2.878833 2.395249 2.685004 22 C 1.772784 6.660927 4.190492 2.867069 2.974293 23 C 1.686244 8.402122 6.611668 4.433054 4.358035 24 C 2.561952 8.540052 6.076134 4.900117 4.864192 25 C 3.992519 9.765394 7.081374 6.359665 6.300036 26 C 4.679647 10.847323 8.434279 7.304288 7.214672 27 C 6.058690 12.022824 9.450462 8.645239 8.547474 28 C 6.765022 12.225308 9.307843 9.138144 9.054883 29 C 6.317286 11.283122 8.105383 8.409915 8.352405 30 C 5.009085 10.025830 6.902376 7.026265 6.984261 31 C 8.189308 13.534338 10.552788 10.563137 10.472541 32 H 8.295508 5.824763 5.461036 5.618996 6.157644 33 H 4.974141 6.047184 5.591667 2.745136 3.464733 34 H 4.752572 2.556927 4.535444 2.445518 1.994028 35 H 8.063764 2.592478 4.542693 6.110627 5.816277 36 H 3.759766 6.098551 2.208536 3.376122 3.647806 37 H 2.419282 9.170722 7.679560 5.205046 5.085412 38 H 4.389629 10.888382 8.817197 7.146474 7.046158 39 H 6.744075 12.882302 10.475553 9.427308 9.315217 40 H 7.152860 11.635760 8.239766 9.042758 8.996437 41 H 4.964596 9.350949 5.964428 6.599035 6.586675 42 H 4.921713 6.228893 2.324198 3.303783 4.066960 43 H 3.892974 6.730936 3.881872 2.534060 3.476766 6 7 8 9 10 6 N 0.000000 7 N 2.262461 0.000000 8 N 2.189747 1.352433 0.000000 9 N 8.010976 6.941679 6.029549 0.000000 10 N 15.559495 14.370407 13.527607 7.604051 0.000000 11 C 1.359300 1.320905 2.082779 8.019015 15.530493 12 C 1.320811 2.207635 1.347152 6.791007 14.306697 13 C 3.595922 2.433124 1.441750 4.668674 12.106083 14 C 4.354513 3.396912 2.485216 3.781247 11.376700 15 C 4.514798 3.318943 2.960891 4.652713 12.070831 16 C 4.504494 3.865091 3.575492 5.579890 12.917090 17 C 5.222515 4.491183 4.567085 6.618774 13.703245 18 C 5.923349 4.714507 5.057862 6.864162 13.684868 19 C 5.899240 4.249977 4.621539 6.155783 12.921998 20 C 5.224509 3.515398 3.596745 5.054213 12.130436 21 C 5.778182 4.612024 3.772444 2.380247 9.932415 22 C 6.741515 5.844151 4.846418 1.342015 8.902257 23 C 8.447769 7.966616 6.800836 2.306020 7.773618 24 C 8.863589 8.022645 6.994235 1.338913 6.859248 25 C 10.286176 9.332675 8.358473 2.437427 5.388227 26 C 11.270296 10.489129 9.434582 3.716409 4.832991 27 C 12.591271 11.714029 10.704133 4.858503 3.510138 28 C 13.010283 11.908193 11.014127 5.060749 2.592793 29 C 12.174795 10.908879 10.113834 4.217048 3.509071 30 C 10.806069 9.586845 8.763234 2.832145 4.831283 31 C 14.414773 13.260798 12.396926 6.459157 1.162687 32 H 2.152251 2.100258 3.125293 8.971774 16.451833 33 H 2.151141 3.234437 2.134371 6.574838 13.990573 34 H 4.318080 4.221874 3.699224 5.783660 13.141604 35 H 6.760404 5.614865 6.069032 7.787173 14.352812 36 H 6.289531 4.771582 4.186958 2.556506 9.729576 37 H 9.160615 8.861441 7.644218 3.342768 7.711725 38 H 11.106931 10.539976 9.400636 4.075079 5.632518 39 H 13.381525 12.613215 11.555550 5.821570 3.493211 40 H 12.681013 11.261928 10.572200 4.855744 3.490578 41 H 10.223193 8.850604 8.132662 2.470657 5.649459 42 H 4.206109 2.498042 2.052018 4.777159 11.983932 43 H 3.977461 3.230796 2.077186 4.548491 11.809027 11 12 13 14 15 11 C 0.000000 12 C 2.089694 0.000000 13 C 3.469170 2.519454 0.000000 14 C 4.332117 3.272039 1.550021 0.000000 15 C 4.202476 3.795153 2.562898 1.565662 0.000000 16 C 4.368432 4.000799 3.597423 2.567264 1.398768 17 C 4.875356 5.007692 4.740360 3.838562 2.399590 18 C 5.274264 5.762288 5.121024 4.368525 2.802879 19 C 5.104065 5.595717 4.444956 3.863232 2.424859 20 C 4.559897 4.675728 3.165660 2.589775 1.395528 21 C 5.684208 4.647441 2.494266 1.477966 2.430997 22 C 6.837413 5.515463 3.564968 2.568861 3.621434 23 C 8.815335 7.159312 5.620950 4.730425 5.850077 24 C 9.024434 7.594003 5.672125 4.792346 5.767982 25 C 10.389335 9.018895 6.991966 6.162354 7.044082 26 C 11.487500 9.976272 8.103167 7.294733 8.255180 27 C 12.756109 11.300804 9.340713 8.555582 9.451833 28 C 13.031828 11.750835 9.607925 8.841807 9.603613 29 C 12.081152 10.956862 8.697057 7.939772 8.590782 30 C 10.737527 9.587606 7.356452 6.566020 7.259144 31 C 14.406476 13.159057 10.980916 10.236901 10.958041 32 H 1.081845 3.134063 4.456923 5.290193 4.956015 33 H 3.149956 1.080330 2.849891 3.381373 4.190200 34 H 4.509425 3.771700 3.834585 2.794882 2.180373 35 H 6.067334 6.723536 6.196407 5.453301 3.887991 36 H 5.969292 5.260019 2.900215 2.194981 2.670188 37 H 9.637063 7.872995 6.531973 5.676139 6.812364 38 H 11.450885 9.802334 8.139747 7.339266 8.394689 39 H 13.617234 12.078903 10.216645 9.441855 10.384508 40 H 12.479581 11.504542 9.155411 8.435389 8.961491 41 H 10.043174 9.055890 6.730675 5.957336 6.521575 42 H 3.746044 3.333419 1.087973 2.177568 2.827481 43 H 4.105647 2.766009 1.092843 2.154242 3.495646 16 17 18 19 20 16 C 0.000000 17 C 1.387470 0.000000 18 C 2.433889 1.396577 0.000000 19 C 2.795515 2.390844 1.382911 0.000000 20 C 2.397015 2.727984 2.377215 1.368709 0.000000 21 C 3.548526 4.681664 4.984214 4.272810 2.998872 22 C 4.496280 5.666488 6.088969 5.489214 4.295169 23 C 6.439883 7.631854 8.232975 7.795119 6.665930 24 C 6.549048 7.633224 8.003457 7.398706 6.310250 25 C 7.854957 8.849955 9.100908 8.436071 7.425599 26 C 8.979860 10.012933 10.357372 9.759665 8.738278 27 C 10.205634 11.175665 11.429744 10.788730 9.824127 28 C 10.441044 11.308184 11.392279 10.660268 9.779395 29 C 9.497626 10.298781 10.268232 9.467500 8.631049 30 C 8.170917 9.029248 9.066478 8.283894 7.379143 31 C 11.801213 12.620398 12.643551 11.892265 11.063850 32 H 5.024378 5.273537 5.526922 5.428419 5.119965 33 H 4.330984 5.480983 6.381634 6.264653 5.259870 34 H 1.083462 2.130429 3.399814 3.877506 3.398699 35 H 3.399018 2.141065 1.089854 2.176448 3.382867 36 H 3.945242 4.858024 4.849685 3.901997 2.690117 37 H 7.297347 8.495158 9.175232 8.808346 7.694388 38 H 9.026567 10.129440 10.611218 10.099720 9.033772 39 H 11.088860 12.084201 12.398705 11.798809 10.821610 40 H 9.911560 10.613631 10.442934 9.580040 8.836678 41 H 7.502314 8.290422 8.213671 7.359839 6.496885 42 H 4.061532 5.016123 5.098818 4.175659 2.921315 43 H 4.463825 5.699422 6.163403 5.494140 4.179007 21 22 23 24 25 21 C 0.000000 22 C 1.382527 0.000000 23 C 3.793223 2.426321 0.000000 24 C 3.529999 2.225112 1.404059 0.000000 25 C 4.808601 3.606895 2.554798 1.471294 0.000000 26 C 6.025661 4.731532 3.021167 2.508425 1.401696 27 C 7.224744 5.989417 4.406092 3.777815 2.422000 28 C 7.420505 6.334788 5.219356 4.266510 2.795435 29 C 6.476921 5.551771 4.971647 3.757825 2.422353 30 C 5.110539 4.167246 3.796040 2.478849 1.402291 31 C 8.800795 7.749179 6.624106 5.696598 4.225545 32 H 6.614463 7.820049 9.855900 10.020700 11.366654 33 H 4.655395 5.274540 6.603812 7.211551 8.655722 34 H 3.876308 4.599374 6.245870 6.585111 7.954736 35 H 6.018404 7.081529 9.173600 8.911134 9.947001 36 H 1.085177 2.089989 4.461457 3.870819 4.929120 37 H 4.839774 3.489365 1.081656 2.238995 2.942685 38 H 6.207949 4.846488 2.716151 2.747429 2.167557 39 H 8.159414 6.878149 5.060188 4.654185 3.405659 40 H 6.958765 6.193890 5.917086 4.625948 3.406517 41 H 4.481688 3.778946 4.070239 2.668946 2.149621 42 H 2.697948 3.892756 6.097765 5.907215 7.102077 43 H 2.765494 3.478215 5.202797 5.375828 6.689384 26 27 28 29 30 26 C 0.000000 27 C 1.386188 0.000000 28 C 2.411031 1.401593 0.000000 29 C 2.792391 2.429488 1.402291 0.000000 30 C 2.418081 2.791537 2.410458 1.385354 0.000000 31 C 3.717718 2.451129 1.430111 2.452944 3.717954 32 H 12.496515 13.749118 13.976728 12.982363 11.652514 33 H 9.498819 10.851140 11.417109 10.733568 9.365729 34 H 8.964617 10.245431 10.621113 9.791284 8.445035 35 H 11.200851 12.227141 12.135006 10.992886 9.846018 36 H 6.255348 7.328114 7.318549 6.227253 4.927829 37 H 2.888375 4.221540 5.269594 5.307480 4.318017 38 H 1.084675 2.129820 3.386375 3.876933 3.409014 39 H 2.147998 1.084438 2.158572 3.411562 3.875961 40 H 3.876969 3.411438 2.159077 1.084593 2.148021 41 H 3.397200 3.875664 3.396814 2.146317 1.084189 42 H 8.298544 9.450307 9.567308 8.554869 7.268441 43 H 7.689532 8.941154 9.307594 8.505994 7.182194 31 32 33 34 35 31 C 0.000000 32 H 15.337776 0.000000 33 H 12.835667 4.165982 0.000000 34 H 12.007974 5.237517 3.878814 0.000000 35 H 13.342750 6.173194 7.365984 4.265069 0.000000 36 H 8.636264 6.805758 5.436886 4.510214 5.830688 37 H 6.601612 10.692877 7.211567 6.994048 10.100420 38 H 4.579033 12.489483 9.221243 8.882344 11.484501 39 H 2.673285 14.629363 11.563181 11.060475 13.198296 40 H 2.675599 13.330961 11.368029 10.305711 11.108127 41 H 4.596330 10.912331 8.945972 7.891106 8.978361 42 H 10.890943 4.588643 3.832277 4.533517 6.136412 43 H 10.682233 5.133293 2.760889 4.521525 7.246305 36 37 38 39 40 36 H 0.000000 37 H 5.540059 0.000000 38 H 6.609588 2.218306 0.000000 39 H 8.328623 4.664019 2.451927 0.000000 40 H 6.551781 6.332431 4.961475 4.306324 0.000000 41 H 4.120563 4.801894 4.303171 4.960098 2.479101 42 H 2.677232 7.072418 8.464907 10.379189 8.897888 43 H 3.311903 6.032909 7.643830 9.758090 9.043610 41 42 43 41 H 0.000000 42 H 6.537385 0.000000 43 H 6.679576 1.782614 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147733 0.0583654 0.0551827 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4743311255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.003529 -0.002668 0.002612 Rot= 1.000000 0.000093 -0.000008 -0.000144 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1712 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3198 1089. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54425091 A.U. after 10 cycles NFock= 10 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 -0.000008302 -0.000141593 0.000063507 2 9 0.000072329 0.000015690 0.000103685 3 9 -0.000109514 0.000103409 -0.000159683 4 8 -0.000227716 -0.000362022 0.000061897 5 1 0.000182883 -0.000005675 -0.000138276 6 7 -0.000114110 -0.000355797 0.000019838 7 7 -0.000211745 0.000366136 0.000035564 8 7 0.000081573 0.000016267 -0.000223017 9 7 -0.000001556 0.000031899 -0.000271704 10 7 -0.000006033 -0.000117502 0.000136887 11 6 0.000104850 -0.000093269 0.000559297 12 6 0.000040017 -0.000029743 -0.000348421 13 6 0.000102691 -0.000035160 0.000002087 14 6 0.000205093 0.000490706 -0.000157876 15 6 -0.000170226 -0.000434688 -0.000121624 16 6 0.000062735 0.000120768 0.000011118 17 6 -0.000059108 -0.000321865 -0.000132522 18 6 0.000040940 0.000430571 0.000036940 19 6 0.000096598 -0.000311468 0.000062659 20 6 -0.000079786 0.000530993 0.000079123 21 6 -0.000025403 0.000035619 0.000086828 22 6 -0.000015555 0.000171469 0.000128365 23 6 0.000011041 0.000110334 0.000096538 24 6 0.000014711 -0.000254135 0.000023047 25 6 0.000007918 -0.000021749 0.000038565 26 6 -0.000012030 -0.000102879 0.000064779 27 6 0.000018592 -0.000124675 0.000000801 28 6 -0.000005762 -0.000132467 0.000127825 29 6 0.000009472 0.000123695 -0.000074380 30 6 -0.000028403 0.000144328 0.000102628 31 6 0.000026323 0.000241118 -0.000310379 32 1 -0.000030031 -0.000022582 0.000079810 33 1 0.000025458 0.000046422 -0.000034506 34 1 -0.000008061 -0.000004280 0.000020096 35 1 -0.000001774 -0.000018506 0.000032415 36 1 0.000030100 -0.000054667 0.000018144 37 1 0.000002798 0.000021202 -0.000019479 38 1 -0.000018174 0.000052127 0.000025437 39 1 0.000011730 -0.000005244 -0.000041779 40 1 0.000011894 -0.000013761 -0.000024304 41 1 -0.000013007 -0.000005588 0.000047261 42 1 -0.000003448 -0.000117802 0.000052922 43 1 -0.000009999 0.000034364 -0.000060112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559297 RMS 0.000153113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481884 RMS 0.000106415 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= -3.33D-05 DEPred=-3.81D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 2.1213D-01 9.9385D-02 Trust test= 8.73D-01 RLast= 3.31D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00847 0.01058 0.01137 0.01181 Eigenvalues --- 0.01303 0.01454 0.01554 0.01644 0.01690 Eigenvalues --- 0.01706 0.01785 0.01821 0.01962 0.02029 Eigenvalues --- 0.02066 0.02067 0.02101 0.02127 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02189 0.02203 Eigenvalues --- 0.02206 0.02207 0.02249 0.02279 0.02315 Eigenvalues --- 0.02343 0.02448 0.02472 0.02510 0.02626 Eigenvalues --- 0.03278 0.04451 0.05482 0.06704 0.07267 Eigenvalues --- 0.07855 0.08397 0.09407 0.12217 0.12931 Eigenvalues --- 0.15742 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16042 Eigenvalues --- 0.16207 0.17270 0.19321 0.22025 0.22143 Eigenvalues --- 0.22942 0.23032 0.23489 0.23512 0.23620 Eigenvalues --- 0.23728 0.23986 0.24479 0.24875 0.24970 Eigenvalues --- 0.24994 0.24999 0.25199 0.25419 0.25837 Eigenvalues --- 0.26611 0.27492 0.28139 0.31841 0.32245 Eigenvalues --- 0.34238 0.34357 0.34944 0.35090 0.35149 Eigenvalues --- 0.35322 0.35362 0.35390 0.35440 0.35525 Eigenvalues --- 0.35567 0.35783 0.35800 0.35883 0.36818 Eigenvalues --- 0.39584 0.41004 0.41588 0.42336 0.42517 Eigenvalues --- 0.43299 0.43712 0.44257 0.45375 0.45438 Eigenvalues --- 0.46566 0.46631 0.46634 0.47163 0.47989 Eigenvalues --- 0.48740 0.49916 0.51430 0.51799 0.52212 Eigenvalues --- 0.53580 0.54022 0.54118 0.55806 0.56644 Eigenvalues --- 0.59492 0.64053 1.26285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.12498796D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86975 -0.02778 0.21200 -0.05397 Iteration 1 RMS(Cart)= 0.00485797 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35008 0.00015 -0.00014 0.00079 0.00065 3.35073 R2 3.18654 0.00003 -0.00010 0.00056 0.00046 3.18700 R3 2.54651 -0.00012 0.00014 -0.00054 -0.00040 2.54610 R4 2.59341 -0.00011 -0.00011 -0.00030 -0.00041 2.59299 R5 1.82772 -0.00017 -0.00007 -0.00003 -0.00010 1.82762 R6 2.66040 0.00037 -0.00019 0.00109 0.00090 2.66131 R7 2.56870 0.00013 0.00001 0.00013 0.00015 2.56885 R8 2.49597 -0.00038 -0.00001 -0.00043 -0.00044 2.49553 R9 2.55573 -0.00021 -0.00013 0.00002 -0.00011 2.55562 R10 2.49615 -0.00008 0.00001 -0.00013 -0.00012 2.49603 R11 2.54575 0.00016 -0.00003 0.00029 0.00027 2.54602 R12 2.72451 -0.00009 0.00011 -0.00040 -0.00030 2.72422 R13 2.53604 -0.00012 0.00006 -0.00037 -0.00031 2.53573 R14 2.53018 0.00017 0.00013 0.00014 0.00027 2.53045 R15 2.19716 0.00009 0.00002 0.00001 0.00003 2.19719 R16 2.04439 -0.00009 -0.00004 -0.00009 -0.00012 2.04427 R17 2.04153 -0.00006 -0.00003 -0.00004 -0.00007 2.04146 R18 2.92912 -0.00005 -0.00000 -0.00023 -0.00023 2.92888 R19 2.05597 -0.00011 0.00001 -0.00017 -0.00016 2.05581 R20 2.06517 -0.00006 -0.00000 -0.00008 -0.00009 2.06509 R21 2.95867 0.00018 0.00018 0.00023 0.00041 2.95908 R22 2.79295 0.00018 -0.00010 0.00051 0.00042 2.79337 R23 2.64329 -0.00008 -0.00000 -0.00013 -0.00013 2.64315 R24 2.63717 0.00048 -0.00014 0.00092 0.00078 2.63795 R25 2.62194 -0.00003 -0.00002 0.00003 0.00000 2.62194 R26 2.04745 0.00000 -0.00004 0.00010 0.00005 2.04750 R27 2.63915 0.00025 -0.00006 0.00057 0.00052 2.63967 R28 2.61332 -0.00014 0.00012 -0.00069 -0.00057 2.61275 R29 2.05952 -0.00003 0.00000 -0.00008 -0.00008 2.05945 R30 2.58648 -0.00023 0.00011 -0.00064 -0.00052 2.58596 R31 2.61260 0.00010 0.00021 -0.00006 0.00015 2.61274 R32 2.05069 -0.00005 0.00002 -0.00014 -0.00012 2.05057 R33 2.65329 -0.00014 -0.00000 -0.00043 -0.00043 2.65285 R34 2.04403 -0.00003 0.00000 -0.00006 -0.00006 2.04398 R35 2.78034 0.00010 0.00000 0.00019 0.00019 2.78054 R36 2.64882 0.00007 0.00002 0.00007 0.00009 2.64891 R37 2.64995 0.00014 -0.00007 0.00033 0.00025 2.65020 R38 2.61952 -0.00007 0.00007 -0.00025 -0.00018 2.61934 R39 2.04974 -0.00006 -0.00003 -0.00003 -0.00006 2.04968 R40 2.64863 0.00010 -0.00005 0.00023 0.00018 2.64881 R41 2.04929 -0.00003 -0.00002 -0.00000 -0.00003 2.04927 R42 2.64995 0.00005 -0.00000 0.00009 0.00009 2.65003 R43 2.70252 -0.00012 0.00002 -0.00023 -0.00021 2.70231 R44 2.61794 -0.00012 0.00007 -0.00028 -0.00021 2.61773 R45 2.04958 -0.00002 -0.00003 0.00004 0.00000 2.04959 R46 2.04882 -0.00004 0.00000 -0.00007 -0.00007 2.04875 A1 1.55421 0.00002 0.00022 -0.00038 -0.00015 1.55406 A2 1.90531 0.00009 0.00015 -0.00004 0.00010 1.90542 A3 1.78822 -0.00028 -0.00035 -0.00012 -0.00047 1.78775 A4 1.78632 -0.00039 -0.00038 -0.00031 -0.00069 1.78563 A5 1.91504 0.00020 0.00021 0.00010 0.00031 1.91535 A6 2.11300 -0.00021 -0.00008 -0.00048 -0.00057 2.11244 A7 2.25465 0.00001 -0.00013 0.00036 0.00023 2.25488 A8 1.95814 0.00005 0.00021 -0.00017 0.00004 1.95818 A9 2.00978 0.00041 0.00044 0.00032 0.00075 2.01053 A10 2.15173 -0.00019 -0.00021 -0.00010 -0.00032 2.15142 A11 2.12164 -0.00022 -0.00022 -0.00020 -0.00042 2.12122 A12 1.92540 0.00006 0.00008 0.00001 0.00009 1.92549 A13 2.21581 -0.00004 -0.00005 -0.00001 -0.00006 2.21575 A14 2.14197 -0.00002 -0.00002 -0.00000 -0.00003 2.14195 A15 1.95979 -0.00014 0.00004 -0.00043 -0.00039 1.95940 A16 1.87793 0.00006 -0.00023 0.00059 0.00035 1.87828 A17 1.90772 0.00003 0.00014 -0.00006 0.00007 1.90780 A18 1.92049 0.00003 -0.00007 0.00013 0.00006 1.92056 A19 1.88402 0.00006 0.00021 -0.00020 0.00001 1.88403 A20 1.91379 -0.00004 -0.00009 -0.00002 -0.00011 1.91367 A21 1.83709 -0.00013 0.00015 -0.00097 -0.00082 1.83627 A22 1.95378 -0.00008 -0.00008 -0.00071 -0.00078 1.95300 A23 1.95787 0.00010 0.00079 -0.00080 -0.00002 1.95785 A24 1.93185 0.00018 -0.00046 0.00128 0.00082 1.93267 A25 1.93555 -0.00003 -0.00032 0.00078 0.00046 1.93602 A26 1.84969 -0.00004 -0.00010 0.00047 0.00036 1.85006 A27 2.09255 -0.00020 -0.00009 -0.00041 -0.00050 2.09205 A28 2.12727 0.00028 0.00002 0.00053 0.00055 2.12782 A29 2.06204 -0.00009 0.00007 -0.00011 -0.00004 2.06201 A30 2.07536 0.00010 0.00003 0.00038 0.00041 2.07577 A31 2.13608 -0.00006 -0.00010 -0.00017 -0.00027 2.13581 A32 2.07017 -0.00004 0.00009 -0.00025 -0.00015 2.07002 A33 2.06488 -0.00004 -0.00001 -0.00003 -0.00004 2.06484 A34 2.08939 0.00009 0.00007 0.00015 0.00022 2.08961 A35 2.12768 -0.00004 -0.00009 -0.00010 -0.00019 2.12749 A36 2.07121 -0.00006 0.00007 -0.00075 -0.00069 2.07052 A37 2.06576 0.00002 -0.00008 0.00044 0.00037 2.06612 A38 2.14477 0.00004 0.00000 0.00030 0.00030 2.14507 A39 2.08604 0.00019 -0.00007 0.00150 0.00143 2.08747 A40 2.05112 0.00029 -0.00003 0.00107 0.00104 2.05216 A41 2.09138 -0.00019 0.00009 -0.00024 -0.00015 2.09122 A42 2.14005 -0.00009 -0.00005 -0.00088 -0.00093 2.13912 A43 2.23008 0.00028 0.00070 -0.00006 0.00065 2.23073 A44 2.04192 -0.00013 -0.00035 0.00018 -0.00017 2.04175 A45 2.01117 -0.00016 -0.00035 -0.00012 -0.00047 2.01069 A46 1.96651 -0.00007 -0.00026 0.00021 -0.00005 1.96647 A47 2.19029 0.00020 0.00042 -0.00007 0.00036 2.19065 A48 2.12511 -0.00013 -0.00015 -0.00019 -0.00034 2.12477 A49 1.94907 0.00001 -0.00006 0.00007 0.00001 1.94908 A50 2.09934 -0.00001 -0.00004 0.00007 0.00003 2.09937 A51 2.23474 0.00000 0.00009 -0.00014 -0.00004 2.23470 A52 1.99679 -0.00001 -0.00012 0.00027 0.00015 1.99694 A53 2.09842 0.00003 0.00008 -0.00019 -0.00012 2.09830 A54 2.18792 -0.00002 0.00005 -0.00008 -0.00003 2.18789 A55 2.12275 -0.00004 -0.00000 -0.00008 -0.00008 2.12267 A56 2.08056 0.00003 -0.00000 0.00009 0.00009 2.08065 A57 2.07987 0.00001 0.00001 -0.00001 -0.00001 2.07987 A58 2.10536 -0.00002 0.00001 -0.00001 -0.00000 2.10536 A59 2.10837 0.00003 0.00000 0.00006 0.00006 2.10843 A60 2.06943 -0.00001 -0.00001 -0.00005 -0.00006 2.06937 A61 2.08971 -0.00003 -0.00004 -0.00001 -0.00005 2.08967 A62 2.09945 -0.00002 0.00001 -0.00008 -0.00007 2.09938 A63 2.09402 0.00005 0.00003 0.00009 0.00011 2.09414 A64 2.09618 0.00007 0.00004 0.00006 0.00010 2.09628 A65 2.09264 0.00003 -0.00005 0.00003 -0.00002 2.09262 A66 2.09436 -0.00010 0.00001 -0.00008 -0.00007 2.09428 A67 2.08906 -0.00005 -0.00002 -0.00006 -0.00008 2.08898 A68 2.09361 0.00005 0.00003 0.00007 0.00010 2.09372 A69 2.10052 0.00000 -0.00001 -0.00001 -0.00003 2.10049 A70 2.10618 0.00002 0.00000 0.00003 0.00003 2.10621 A71 2.07876 0.00002 0.00004 -0.00004 0.00001 2.07876 A72 2.09825 -0.00004 -0.00005 0.00001 -0.00004 2.09821 A73 3.14549 -0.00035 0.00274 -0.00693 -0.00419 3.14131 A74 3.14106 0.00002 0.00023 0.00063 0.00086 3.14192 D1 -0.00582 -0.00001 -0.00099 0.00050 -0.00048 -0.00631 D2 3.08216 -0.00004 -0.00080 -0.00040 -0.00121 3.08095 D3 0.00023 0.00001 0.00098 -0.00058 0.00040 0.00063 D4 3.13345 0.00000 0.00035 -0.00036 -0.00001 3.13344 D5 -2.89448 0.00003 -0.00003 0.00394 0.00391 -2.89057 D6 -0.79470 0.00013 -0.00053 0.00449 0.00396 -0.79074 D7 1.28216 0.00009 -0.00017 0.00405 0.00388 1.28603 D8 0.00346 -0.00008 -0.00081 -0.00147 -0.00228 0.00118 D9 3.13612 0.00002 0.00024 0.00013 0.00037 3.13649 D10 -0.00494 0.00004 0.00027 0.00061 0.00088 -0.00406 D11 3.13752 0.00004 0.00036 0.00060 0.00096 3.13848 D12 -0.00262 -0.00007 -0.00075 -0.00118 -0.00192 -0.00455 D13 -3.11369 -0.00005 -0.00057 -0.00061 -0.00118 -3.11487 D14 -0.00056 0.00010 0.00098 0.00166 0.00264 0.00209 D15 -3.13339 -0.00000 -0.00005 0.00009 0.00004 -3.13335 D16 0.00504 0.00002 0.00031 0.00036 0.00067 0.00570 D17 -3.13739 0.00002 0.00023 0.00037 0.00059 -3.13679 D18 3.11289 -0.00000 0.00012 -0.00029 -0.00017 3.11272 D19 -0.02953 -0.00001 0.00003 -0.00028 -0.00024 -0.02977 D20 1.78327 -0.00001 -0.00041 0.00015 -0.00026 1.78300 D21 -0.33257 -0.00001 -0.00019 -0.00014 -0.00034 -0.33291 D22 -2.40965 -0.00001 -0.00003 -0.00042 -0.00045 -2.41010 D23 -1.32125 0.00001 -0.00021 0.00085 0.00064 -1.32061 D24 2.84610 0.00001 0.00001 0.00055 0.00056 2.84666 D25 0.76901 0.00001 0.00018 0.00028 0.00046 0.76947 D26 0.01001 0.00002 0.00071 -0.00028 0.00043 0.01044 D27 -3.08025 0.00002 0.00052 0.00058 0.00110 -3.07915 D28 -0.01002 -0.00001 0.00004 -0.00016 -0.00012 -0.01014 D29 -3.14089 -0.00001 -0.00022 0.00001 -0.00021 -3.14110 D30 1.13520 -0.00002 0.00154 0.00291 0.00445 1.13966 D31 -0.97898 0.00005 0.00180 0.00365 0.00544 -0.97353 D32 -3.02684 0.00000 0.00240 0.00178 0.00419 -3.02265 D33 -3.05674 -0.00001 0.00123 0.00346 0.00469 -3.05206 D34 1.11226 0.00006 0.00148 0.00420 0.00568 1.11794 D35 -0.93560 0.00001 0.00209 0.00233 0.00442 -0.93118 D36 -0.96881 -0.00001 0.00120 0.00339 0.00459 -0.96422 D37 -3.08299 0.00007 0.00146 0.00412 0.00558 -3.07741 D38 1.15233 0.00002 0.00207 0.00226 0.00433 1.15666 D39 -0.04159 0.00003 0.00172 -0.00527 -0.00355 -0.04514 D40 -3.12686 0.00001 0.00170 -0.00552 -0.00381 -3.13067 D41 2.00202 -0.00007 0.00155 -0.00609 -0.00454 1.99748 D42 -1.08326 -0.00008 0.00154 -0.00634 -0.00480 -1.08806 D43 -2.18126 -0.00003 0.00086 -0.00416 -0.00331 -2.18457 D44 1.01665 -0.00004 0.00085 -0.00441 -0.00356 1.01308 D45 0.11053 0.00001 0.00115 0.00038 0.00153 0.11206 D46 -3.02448 -0.00001 0.00108 -0.00055 0.00052 -3.02395 D47 -1.93809 0.00013 0.00067 0.00160 0.00227 -1.93582 D48 1.21009 0.00010 0.00060 0.00066 0.00126 1.21135 D49 2.24760 -0.00005 0.00146 -0.00066 0.00080 2.24840 D50 -0.88740 -0.00007 0.00139 -0.00160 -0.00021 -0.88761 D51 -3.10901 -0.00001 -0.00000 -0.00025 -0.00026 -3.10927 D52 -0.02858 -0.00000 0.00056 -0.00105 -0.00049 -0.02907 D53 -0.02165 0.00001 0.00001 0.00001 0.00001 -0.02164 D54 3.05878 0.00002 0.00057 -0.00079 -0.00022 3.05856 D55 0.05313 0.00003 0.00029 0.00101 0.00130 0.05443 D56 -3.12676 -0.00001 0.00027 -0.00037 -0.00010 -3.12686 D57 -3.03309 0.00002 0.00029 0.00077 0.00106 -3.03203 D58 0.07020 -0.00002 0.00027 -0.00061 -0.00034 0.06986 D59 3.13981 0.00001 0.00032 -0.00015 0.00017 3.13998 D60 -0.05533 -0.00000 -0.00030 0.00033 0.00003 -0.05530 D61 0.05704 0.00000 -0.00021 0.00061 0.00040 0.05744 D62 -3.13810 -0.00002 -0.00084 0.00109 0.00026 -3.13784 D63 -3.11019 -0.00002 -0.00031 0.00033 0.00001 -3.11018 D64 0.08762 -0.00000 -0.00017 0.00057 0.00039 0.08801 D65 0.08568 0.00001 0.00033 -0.00016 0.00016 0.08585 D66 -2.99969 0.00002 0.00046 0.00008 0.00054 -2.99915 D67 -0.03731 -0.00001 -0.00005 -0.00040 -0.00045 -0.03776 D68 3.04537 -0.00002 -0.00020 -0.00065 -0.00085 3.04452 D69 3.06214 -0.00001 -0.00027 -0.00058 -0.00085 3.06130 D70 -0.04029 0.00002 -0.00025 0.00081 0.00056 -0.03974 D71 0.07735 0.00003 0.00042 0.00016 0.00058 0.07793 D72 -3.12242 0.00001 0.00062 -0.00082 -0.00020 -3.12262 D73 -3.07073 0.00005 0.00049 0.00108 0.00157 -3.06916 D74 0.01268 0.00003 0.00069 0.00010 0.00080 0.01347 D75 0.00549 -0.00000 -0.00081 0.00056 -0.00026 0.00523 D76 3.13572 -0.00000 -0.00054 0.00037 -0.00017 3.13556 D77 -3.12693 0.00000 -0.00012 0.00032 0.00020 -3.12673 D78 0.00331 0.00000 0.00015 0.00013 0.00028 0.00359 D79 -3.05979 -0.00002 0.00059 -0.00165 -0.00106 -3.06085 D80 0.08129 -0.00002 0.00052 -0.00143 -0.00091 0.08037 D81 0.09377 -0.00002 0.00031 -0.00146 -0.00115 0.09262 D82 -3.04833 -0.00001 0.00023 -0.00124 -0.00101 -3.04934 D83 -3.13893 0.00000 -0.00004 0.00017 0.00013 -3.13880 D84 0.00957 -0.00000 -0.00003 0.00005 0.00002 0.00959 D85 0.00317 -0.00000 0.00004 -0.00005 -0.00002 0.00316 D86 -3.13151 -0.00000 0.00004 -0.00017 -0.00012 -3.13163 D87 3.13919 -0.00000 0.00004 -0.00012 -0.00009 3.13911 D88 -0.00112 -0.00000 0.00008 -0.00017 -0.00009 -0.00122 D89 -0.00290 0.00000 -0.00004 0.00009 0.00005 -0.00285 D90 3.13997 0.00000 0.00000 0.00004 0.00005 3.14001 D91 -0.00118 0.00000 -0.00001 0.00002 0.00001 -0.00117 D92 -3.14046 -0.00000 -0.00001 -0.00005 -0.00006 -3.14052 D93 3.13366 0.00000 -0.00002 0.00013 0.00011 3.13377 D94 -0.00562 0.00000 -0.00002 0.00006 0.00004 -0.00558 D95 -0.00113 -0.00000 -0.00002 -0.00001 -0.00003 -0.00117 D96 3.14140 -0.00000 0.00000 -0.00013 -0.00012 3.14128 D97 3.13816 0.00000 -0.00002 0.00006 0.00004 3.13819 D98 -0.00249 -0.00000 0.00000 -0.00006 -0.00005 -0.00255 D99 0.00140 0.00000 0.00002 0.00005 0.00007 0.00147 D100 -3.14104 0.00000 0.00001 0.00000 0.00001 -3.14103 D101 -3.14113 0.00000 -0.00000 0.00017 0.00016 -3.14097 D102 -0.00039 0.00000 -0.00002 0.00012 0.00010 -0.00029 D103 0.00063 -0.00000 0.00001 -0.00009 -0.00008 0.00055 D104 3.14094 -0.00000 -0.00003 -0.00004 -0.00007 3.14086 D105 -3.14011 -0.00000 0.00002 -0.00004 -0.00002 -3.14013 D106 0.00019 -0.00000 -0.00002 0.00001 -0.00001 0.00018 Item Value Threshold Converged? Maximum Force 0.000482 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.024209 0.000006 NO RMS Displacement 0.004859 0.000004 NO Predicted change in Energy=-5.607341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182813 5.350643 7.722199 2 9 0 -0.339256 7.436645 1.436906 3 9 0 2.944962 10.163394 4.815024 4 8 0 2.704523 5.927781 5.035084 5 1 0 1.756487 5.742477 4.987708 6 7 0 5.184076 6.072716 1.641194 7 7 0 4.921499 8.137744 2.528861 8 7 0 4.746524 7.187099 3.474683 9 7 0 1.873075 7.723322 8.748388 10 7 0 -0.086304 9.151392 15.956291 11 6 0 5.182249 7.418849 1.451910 12 6 0 4.902441 5.966071 2.926978 13 6 0 4.403507 7.540853 4.829449 14 6 0 2.899563 7.319180 5.131437 15 6 0 2.007750 8.105845 4.112709 16 6 0 1.192755 7.407168 3.216056 17 6 0 0.439929 8.122453 2.295895 18 6 0 0.423102 9.519138 2.282465 19 6 0 1.259414 10.200136 3.147584 20 6 0 2.044995 9.498271 4.020999 21 6 0 2.547187 7.840699 6.468930 22 6 0 2.192050 7.119072 7.593530 23 6 0 1.755162 5.499382 9.346771 24 6 0 1.635231 6.844473 9.730285 25 6 0 1.268788 7.317123 11.074656 26 6 0 1.106868 6.429098 12.147076 27 6 0 0.758077 6.896528 13.404499 28 6 0 0.566597 8.270239 13.606953 29 6 0 0.728768 9.167633 12.541621 30 6 0 1.077124 8.689763 11.288953 31 6 0 0.206325 8.756391 14.902621 32 1 0 5.383747 7.883985 0.496245 33 1 0 4.803092 5.053509 3.496531 34 1 0 1.169246 6.324675 3.175961 35 1 0 -0.288111 10.022344 1.627750 36 1 0 2.560143 8.918230 6.596341 37 1 0 1.600650 4.617125 9.953124 38 1 0 1.257557 5.363334 12.013333 39 1 0 0.635238 6.204669 14.230464 40 1 0 0.580527 10.230152 12.701073 41 1 0 1.204072 9.375816 10.459134 42 1 0 4.661937 8.587964 4.971827 43 1 0 4.980617 6.922617 5.521500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.086405 0.000000 3 F 5.674073 5.443614 0.000000 4 O 2.797473 4.948550 4.248136 0.000000 5 H 2.795126 4.457638 4.581135 0.967137 0.000000 6 N 6.819647 5.692911 5.640964 4.205672 4.801727 7 N 6.499161 5.418437 3.638199 4.009997 4.669104 8 N 5.290234 5.484521 3.728333 2.861906 3.649178 9 N 2.603576 7.644237 4.751236 4.207600 4.252065 10 N 9.348522 14.622479 11.590538 11.724042 11.632987 11 C 7.251939 5.521555 4.883494 4.604514 5.200763 12 C 5.547006 5.644315 5.001396 3.045722 3.767443 13 C 4.253999 5.832153 3.000881 2.351772 3.204047 14 C 3.331804 4.914602 2.862120 1.408303 1.952760 15 C 4.544249 3.621628 2.367514 2.465812 2.532639 16 C 5.051221 2.348042 3.636442 2.789783 2.495544 17 C 6.337614 1.347339 4.097151 4.177096 3.826678 18 C 7.075566 2.373381 3.631625 5.067508 4.833159 19 C 6.730331 3.622022 2.371241 4.889173 4.848078 20 C 5.560638 4.075842 1.372154 3.769847 3.888927 21 C 2.811375 5.815159 2.878983 2.395813 2.687333 22 C 1.773128 6.664262 4.189853 2.868353 2.979100 23 C 1.686488 8.408658 6.611003 4.435702 4.365836 24 C 2.561989 8.545724 6.073749 4.901900 4.870435 25 C 3.992675 9.771710 7.077698 6.361449 6.306211 26 C 4.679771 10.854223 8.431046 7.306452 7.221495 27 C 6.058726 12.029927 9.446373 8.647209 8.554006 28 C 6.765096 12.232149 9.302616 9.139736 9.060728 29 C 6.317475 11.289450 8.099590 8.411204 8.357602 30 C 5.009391 10.031912 6.897257 7.027648 6.989543 31 C 8.189267 13.541229 10.547010 10.564579 10.478177 32 H 8.299290 5.817021 5.458500 5.621924 6.157622 33 H 4.981006 6.030351 5.594818 2.745084 3.461226 34 H 4.758607 2.556631 4.536018 2.443551 1.991541 35 H 8.066757 2.593237 4.542177 6.109929 5.812655 36 H 3.760001 6.100933 2.207173 3.376559 3.649516 37 H 2.419501 9.178174 7.679085 5.208019 5.093727 38 H 4.389771 10.895377 8.814963 7.149005 7.053516 39 H 6.744024 12.889628 10.471716 9.429402 9.321982 40 H 7.153049 11.641784 8.233151 9.043735 9.001006 41 H 4.964953 9.356433 5.958771 6.600046 6.591116 42 H 4.918419 6.231624 2.335502 3.303338 4.066778 43 H 3.891257 6.726751 3.891739 2.531186 3.474576 6 7 8 9 10 6 N 0.000000 7 N 2.263016 0.000000 8 N 2.189745 1.352376 0.000000 9 N 8.012455 6.938815 6.029611 0.000000 10 N 15.562042 14.366679 13.527942 7.604763 0.000000 11 C 1.359376 1.320843 2.082108 8.017601 15.528568 12 C 1.320580 2.207946 1.347294 6.793660 14.310725 13 C 3.595786 2.432550 1.441594 4.668455 12.106150 14 C 4.353673 3.395832 2.484662 3.781447 11.377604 15 C 4.508995 3.316553 2.958387 4.653384 12.072642 16 C 4.493506 3.861284 3.569957 5.582964 12.922535 17 C 5.209317 4.487647 4.561928 6.621774 13.709197 18 C 5.912354 4.712169 5.054876 6.865533 13.688252 19 C 5.891331 4.248194 4.620100 6.154689 12.921834 20 C 5.220319 3.514511 3.596977 5.052545 12.129054 21 C 5.778060 4.609743 3.772239 2.379944 9.932936 22 C 6.743692 5.842812 4.847151 1.341850 8.902640 23 C 8.453524 7.966840 6.802798 2.306052 7.772640 24 C 8.866979 8.020762 6.995006 1.339055 6.859206 25 C 10.289229 9.329862 8.358896 2.437557 5.388059 26 C 11.274936 10.487179 9.435680 3.716607 4.831632 27 C 12.595375 11.711285 10.704830 4.858619 3.508424 28 C 13.012671 11.904068 11.013985 5.060795 2.592702 29 C 12.175697 10.903900 10.113073 4.217119 3.510638 30 C 10.807184 9.582439 8.762722 2.832316 4.832258 31 C 14.416850 13.256151 12.396526 6.459092 1.162703 32 H 2.152085 2.099904 3.124547 8.969308 16.448125 33 H 2.150862 3.234642 2.134451 6.579886 13.998016 34 H 4.305561 4.217270 3.691874 5.788224 13.149281 35 H 6.748672 5.612821 6.066080 7.788435 14.356405 36 H 6.287722 4.767552 4.185908 2.555616 9.729682 37 H 9.167762 8.862419 7.646665 3.342763 7.709956 38 H 11.113147 10.539309 9.402529 4.075325 5.630477 39 H 13.386525 12.610960 11.556585 5.821658 3.490313 40 H 12.680610 11.255936 10.570808 4.855780 3.493541 41 H 10.222865 8.845412 8.131544 2.470820 5.651033 42 H 4.206211 2.497629 2.052076 4.773654 11.980055 43 H 3.977500 3.230467 2.077068 4.550906 11.812112 11 12 13 14 15 11 C 0.000000 12 C 2.089182 0.000000 13 C 3.468298 2.519577 0.000000 14 C 4.331225 3.271401 1.549898 0.000000 15 C 4.198721 3.789963 2.563705 1.565879 0.000000 16 C 4.362157 3.990250 3.595809 2.567026 1.398697 17 C 4.867953 4.996224 4.739948 3.838665 2.399823 18 C 5.267876 5.753621 5.122925 4.369132 2.803266 19 C 5.098971 5.589957 4.448121 3.863375 2.424362 20 C 4.557037 4.673149 3.169805 2.590714 1.395941 21 C 5.682605 4.648320 2.494741 1.478187 2.431681 22 C 6.837445 5.518364 3.564911 2.569537 3.622679 23 C 8.818056 7.164978 5.620279 4.731845 5.852594 24 C 9.024564 7.598108 5.671552 4.793046 5.769488 25 C 10.388589 9.022940 6.991362 6.162896 7.045343 26 C 11.488033 9.981532 8.102561 7.295559 8.256762 27 C 12.755803 11.305749 9.340011 8.556176 9.453121 28 C 13.029742 11.754599 9.607209 8.842037 9.604406 29 C 12.077808 10.959513 8.696420 7.939771 8.591260 30 C 10.734742 9.590316 7.355951 6.566184 7.259855 31 C 14.403836 13.162653 10.980104 10.236950 10.958584 32 H 1.081780 3.133450 4.455924 5.289156 4.952311 33 H 3.149455 1.080291 2.850125 3.380769 4.184538 34 H 4.502640 3.758635 3.830608 2.794088 2.180172 35 H 6.060854 6.714401 6.198384 5.453823 3.888312 36 H 5.965631 5.259831 2.901218 2.195019 2.670868 37 H 9.640962 7.879607 6.531174 5.677758 6.815229 38 H 11.453035 9.808686 8.139213 7.340437 8.396667 39 H 13.617672 12.084484 10.215886 9.442542 10.385915 40 H 12.474893 11.506271 9.154779 8.435110 8.961565 41 H 10.039208 9.057465 6.730292 5.957247 6.521950 42 H 3.745313 3.333703 1.087887 2.177441 2.831118 43 H 4.104689 2.766341 1.092797 2.154111 3.496091 16 17 18 19 20 16 C 0.000000 17 C 1.387471 0.000000 18 C 2.434004 1.396851 0.000000 19 C 2.794603 2.390334 1.382608 0.000000 20 C 2.397282 2.728571 2.377703 1.368432 0.000000 21 C 3.550158 4.683390 4.985517 4.272779 2.998684 22 C 4.499319 5.669360 6.090723 5.489008 4.294787 23 C 6.445278 7.637093 8.236337 7.795690 6.666256 24 C 6.553442 7.637548 8.005818 7.398221 6.309239 25 C 7.859484 8.854502 9.103114 8.435065 7.423879 26 C 8.984827 10.017885 10.359847 9.758834 8.736877 27 C 10.210488 11.180572 11.431970 10.787468 9.822184 28 C 10.445463 11.312732 11.394049 10.658466 9.776719 29 C 9.501615 10.302948 10.269726 9.465494 8.628023 30 C 8.174967 9.033435 9.068210 8.282291 7.376558 31 C 11.805476 12.624817 12.645044 11.890093 11.060777 32 H 5.018879 5.266587 5.520173 5.422571 5.116354 33 H 4.318901 5.467827 6.371821 6.258369 5.257193 34 H 1.083490 2.130357 3.399949 3.876613 3.398932 35 H 3.399239 2.141506 1.089813 2.176313 3.383146 36 H 3.947073 4.860289 4.851553 3.902449 2.689649 37 H 7.303342 8.501044 9.179072 8.809190 7.695007 38 H 9.031807 10.134587 10.613992 10.099315 9.033004 39 H 11.093873 12.089251 12.401023 11.797609 10.819815 40 H 9.915121 10.617434 10.444028 9.577627 8.833119 41 H 7.505856 8.294173 8.215130 7.358079 6.493976 42 H 4.063525 5.020225 5.105632 4.183794 2.929355 43 H 4.460691 5.697542 6.164755 5.497723 4.183704 21 22 23 24 25 21 C 0.000000 22 C 1.382604 0.000000 23 C 3.793552 2.426545 0.000000 24 C 3.529953 2.225124 1.403830 0.000000 25 C 4.808446 3.606920 2.554668 1.471397 0.000000 26 C 6.025652 4.731644 3.020987 2.508501 1.401745 27 C 7.224576 5.989421 4.405832 3.777824 2.421961 28 C 7.420149 6.334708 5.219146 4.266537 2.795358 29 C 6.476495 5.551703 4.971582 3.757972 2.422395 30 C 5.110246 4.167286 3.796095 2.479117 1.402426 31 C 8.800300 7.748983 6.623782 5.696513 4.225357 32 H 6.612179 7.819429 9.858233 10.019953 11.364726 33 H 4.657541 5.279156 6.611655 7.218212 8.662749 34 H 3.878233 4.603489 6.253263 6.591396 7.961423 35 H 6.019594 7.083129 9.176897 8.913427 9.949180 36 H 1.085115 2.089700 4.461096 3.870082 4.928128 37 H 4.840141 3.489581 1.081626 2.238735 2.942440 38 H 6.208131 4.846705 2.716003 2.747493 2.167610 39 H 8.159262 6.878131 5.059853 4.654131 3.405593 40 H 6.958222 6.193773 5.917035 4.626100 3.406564 41 H 4.481325 3.778978 4.070355 2.669234 2.149714 42 H 2.696644 3.889899 6.093342 5.902850 7.097396 43 H 2.768045 3.479656 5.202101 5.376949 6.691102 26 27 28 29 30 26 C 0.000000 27 C 1.386095 0.000000 28 C 2.411002 1.401690 0.000000 29 C 2.792526 2.429679 1.402337 0.000000 30 C 2.418235 2.791598 2.410345 1.385241 0.000000 31 C 3.717567 2.451100 1.429999 2.452833 3.717706 32 H 12.496009 13.747542 13.973002 12.977198 11.648125 33 H 9.507167 10.859405 11.424354 10.739636 9.371606 34 H 8.971939 10.252759 10.627982 9.797552 8.451199 35 H 11.203285 12.229352 12.136791 10.994415 9.847765 36 H 6.254473 7.327055 7.317294 6.225953 4.926677 37 H 2.887991 4.221090 5.269248 5.307318 4.317973 38 H 1.084642 2.129673 3.386318 3.877035 3.409166 39 H 2.147862 1.084424 2.158716 3.411758 3.876009 40 H 3.877107 3.411654 2.159183 1.084595 2.147904 41 H 3.397313 3.875688 3.396680 2.146161 1.084151 42 H 8.293576 9.445159 9.562330 8.550300 7.264112 43 H 7.690756 8.942717 9.309898 8.508843 7.184954 31 32 33 34 35 31 C 0.000000 32 H 15.333312 0.000000 33 H 12.842916 4.165389 0.000000 34 H 12.014784 5.232050 3.863090 0.000000 35 H 13.344261 6.166268 7.355407 4.265396 0.000000 36 H 8.634868 6.800998 5.438355 4.512219 5.832540 37 H 6.601151 10.696576 7.220364 7.002269 10.104240 38 H 4.578855 12.490894 9.230532 8.889945 11.487202 39 H 2.673396 14.628643 11.572099 11.068044 13.200591 40 H 2.675596 13.324160 11.373270 10.311504 11.109284 41 H 4.596060 10.906622 8.950593 7.896536 8.979863 42 H 10.885841 4.587747 3.832596 4.532825 6.143556 43 H 10.684663 5.132244 2.761445 4.515046 7.247696 36 37 38 39 40 36 H 0.000000 37 H 5.539686 0.000000 38 H 6.608920 2.217882 0.000000 39 H 8.327575 4.663470 2.451692 0.000000 40 H 6.550403 6.332294 4.961580 4.306570 0.000000 41 H 4.119403 4.801922 4.303302 4.960108 2.478909 42 H 2.676875 7.067698 8.459956 10.373850 8.893590 43 H 3.316088 6.031480 7.644372 9.759293 9.046924 41 42 43 41 H 0.000000 42 H 6.533612 0.000000 43 H 6.682866 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): 0.3151628 0.0583426 0.0551732 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4231587974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.004236 -0.002027 0.001275 Rot= 1.000000 0.000033 0.000005 -0.000150 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2856 1375. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2537 1383. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54425579 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031041 0.000008036 0.000030596 2 9 -0.000004241 -0.000033556 0.000009234 3 9 -0.000005497 -0.000052134 -0.000087784 4 8 -0.000148740 -0.000185961 0.000146132 5 1 0.000139501 0.000008216 -0.000027169 6 7 0.000130063 -0.000103728 -0.000024070 7 7 0.000163348 0.000070186 0.000045477 8 7 -0.000024417 -0.000019094 -0.000101096 9 7 -0.000000319 0.000011451 -0.000105855 10 7 -0.000032985 0.000025572 0.000047849 11 6 -0.000210750 0.000004727 0.000075327 12 6 -0.000032397 0.000013456 -0.000043285 13 6 -0.000069703 0.000019652 0.000017704 14 6 -0.000022509 0.000205719 -0.000039144 15 6 -0.000009033 -0.000085166 0.000044707 16 6 0.000038514 0.000080343 -0.000018543 17 6 -0.000013016 -0.000064638 -0.000074579 18 6 -0.000004310 0.000086301 0.000014878 19 6 0.000029846 -0.000022298 0.000060248 20 6 0.000006912 0.000119371 0.000013836 21 6 0.000036727 -0.000107124 -0.000007783 22 6 0.000020165 0.000022377 0.000001834 23 6 0.000023345 0.000030231 -0.000055783 24 6 -0.000011539 -0.000069306 0.000079643 25 6 -0.000005593 0.000022906 0.000015598 26 6 0.000008890 -0.000056409 -0.000022139 27 6 -0.000013657 -0.000023093 0.000074627 28 6 -0.000018559 -0.000002673 0.000001383 29 6 -0.000009545 0.000067700 -0.000001005 30 6 0.000018541 0.000001510 0.000000846 31 6 0.000068997 -0.000049011 -0.000077820 32 1 -0.000007460 -0.000010769 0.000019984 33 1 0.000008644 0.000033644 0.000006150 34 1 -0.000018246 0.000021193 0.000005457 35 1 -0.000007928 -0.000019215 0.000007401 36 1 -0.000006260 -0.000007092 -0.000004364 37 1 0.000009895 0.000000025 -0.000015554 38 1 -0.000012507 0.000032453 0.000015333 39 1 0.000005639 0.000004758 -0.000022953 40 1 0.000008513 -0.000018708 -0.000013268 41 1 -0.000005641 0.000000251 0.000018166 42 1 0.000035045 -0.000005067 0.000000489 43 1 -0.000026692 0.000044962 -0.000010704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210750 RMS 0.000057603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168760 RMS 0.000034577 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= -4.88D-06 DEPred=-5.61D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 2.1213D-01 6.2597D-02 Trust test= 8.71D-01 RLast= 2.09D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00808 0.01008 0.01138 0.01179 Eigenvalues --- 0.01290 0.01448 0.01556 0.01652 0.01693 Eigenvalues --- 0.01716 0.01785 0.01820 0.01969 0.02028 Eigenvalues --- 0.02066 0.02067 0.02089 0.02129 0.02136 Eigenvalues --- 0.02151 0.02171 0.02172 0.02199 0.02203 Eigenvalues --- 0.02206 0.02233 0.02259 0.02281 0.02314 Eigenvalues --- 0.02351 0.02446 0.02498 0.02511 0.03021 Eigenvalues --- 0.03588 0.04456 0.05488 0.06798 0.07323 Eigenvalues --- 0.07789 0.08396 0.09426 0.11731 0.12937 Eigenvalues --- 0.15841 0.15986 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16021 0.16044 Eigenvalues --- 0.16134 0.17532 0.20256 0.21970 0.22056 Eigenvalues --- 0.22864 0.22980 0.23445 0.23548 0.23672 Eigenvalues --- 0.23765 0.24004 0.24531 0.24834 0.24977 Eigenvalues --- 0.24999 0.25003 0.25125 0.25579 0.25838 Eigenvalues --- 0.26352 0.27734 0.28274 0.31821 0.33534 Eigenvalues --- 0.34335 0.34361 0.34947 0.35092 0.35300 Eigenvalues --- 0.35356 0.35370 0.35437 0.35503 0.35538 Eigenvalues --- 0.35765 0.35786 0.35805 0.35888 0.36935 Eigenvalues --- 0.39531 0.40939 0.41448 0.41589 0.42350 Eigenvalues --- 0.43382 0.43741 0.44265 0.45381 0.45445 Eigenvalues --- 0.46568 0.46612 0.46716 0.46881 0.48066 Eigenvalues --- 0.48770 0.49568 0.51450 0.51889 0.52230 Eigenvalues --- 0.53432 0.53742 0.54160 0.55602 0.56705 Eigenvalues --- 0.59487 0.63498 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-2.17722859D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00585 0.13768 -0.03647 -0.10222 -0.00484 Iteration 1 RMS(Cart)= 0.00165576 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35073 -0.00002 0.00019 -0.00003 0.00017 3.35089 R2 3.18700 -0.00005 0.00016 -0.00014 0.00002 3.18702 R3 2.54610 0.00001 -0.00014 0.00003 -0.00012 2.54598 R4 2.59299 -0.00008 0.00015 -0.00034 -0.00019 2.59280 R5 1.82762 -0.00014 0.00013 -0.00034 -0.00021 1.82741 R6 2.66131 0.00017 0.00018 0.00045 0.00063 2.66194 R7 2.56885 0.00005 -0.00003 0.00014 0.00011 2.56896 R8 2.49553 -0.00003 -0.00003 -0.00014 -0.00017 2.49536 R9 2.55562 -0.00005 0.00010 -0.00019 -0.00008 2.55554 R10 2.49603 -0.00002 -0.00001 -0.00005 -0.00006 2.49597 R11 2.54602 -0.00000 0.00006 0.00002 0.00008 2.54610 R12 2.72422 0.00003 -0.00012 0.00007 -0.00005 2.72416 R13 2.53573 -0.00002 -0.00002 -0.00009 -0.00011 2.53562 R14 2.53045 0.00009 -0.00013 0.00031 0.00018 2.53063 R15 2.19719 0.00006 -0.00002 0.00007 0.00004 2.19723 R16 2.04427 -0.00002 0.00004 -0.00012 -0.00008 2.04419 R17 2.04146 -0.00003 0.00004 -0.00011 -0.00007 2.04138 R18 2.92888 -0.00001 -0.00003 -0.00010 -0.00012 2.92876 R19 2.05581 0.00000 0.00003 -0.00006 -0.00003 2.05578 R20 2.06509 -0.00005 0.00004 -0.00017 -0.00012 2.06496 R21 2.95908 0.00002 -0.00044 0.00038 -0.00007 2.95902 R22 2.79337 -0.00008 0.00019 -0.00023 -0.00004 2.79333 R23 2.64315 -0.00002 0.00003 -0.00009 -0.00006 2.64309 R24 2.63795 0.00005 -0.00004 0.00024 0.00020 2.63815 R25 2.62194 -0.00000 0.00004 -0.00003 0.00001 2.62195 R26 2.04750 -0.00002 0.00004 -0.00007 -0.00003 2.04747 R27 2.63967 0.00006 -0.00000 0.00026 0.00026 2.63993 R28 2.61275 0.00002 -0.00009 -0.00002 -0.00011 2.61264 R29 2.05945 -0.00001 0.00001 -0.00005 -0.00004 2.05941 R30 2.58596 -0.00004 -0.00008 -0.00014 -0.00022 2.58574 R31 2.61274 -0.00003 -0.00013 0.00010 -0.00003 2.61271 R32 2.05057 -0.00001 0.00001 -0.00002 -0.00001 2.05056 R33 2.65285 -0.00001 -0.00000 -0.00013 -0.00013 2.65272 R34 2.04398 -0.00001 0.00001 -0.00004 -0.00004 2.04394 R35 2.78054 0.00003 -0.00001 0.00014 0.00013 2.78067 R36 2.64891 0.00003 -0.00003 0.00010 0.00007 2.64898 R37 2.65020 0.00001 0.00003 0.00006 0.00009 2.65029 R38 2.61934 0.00002 -0.00005 0.00002 -0.00002 2.61932 R39 2.04968 -0.00004 0.00005 -0.00014 -0.00009 2.04959 R40 2.64881 0.00001 0.00001 0.00005 0.00006 2.64887 R41 2.04927 -0.00002 0.00003 -0.00008 -0.00005 2.04922 R42 2.65003 0.00003 -0.00001 0.00008 0.00007 2.65010 R43 2.70231 -0.00004 0.00001 -0.00016 -0.00014 2.70216 R44 2.61773 -0.00001 -0.00003 -0.00005 -0.00008 2.61765 R45 2.04959 -0.00002 0.00004 -0.00008 -0.00004 2.04955 R46 2.04875 -0.00001 0.00001 -0.00006 -0.00005 2.04870 A1 1.55406 0.00001 -0.00013 0.00008 -0.00005 1.55401 A2 1.90542 0.00004 -0.00028 0.00044 0.00017 1.90558 A3 1.78775 -0.00009 0.00030 -0.00066 -0.00036 1.78739 A4 1.78563 -0.00007 0.00032 -0.00070 -0.00038 1.78525 A5 1.91535 0.00004 -0.00020 0.00036 0.00016 1.91552 A6 2.11244 -0.00002 0.00003 -0.00023 -0.00020 2.11224 A7 2.25488 -0.00002 0.00017 -0.00012 0.00004 2.25493 A8 1.95818 -0.00000 -0.00007 0.00011 0.00004 1.95822 A9 2.01053 0.00009 -0.00036 0.00082 0.00046 2.01099 A10 2.15142 -0.00005 0.00017 -0.00040 -0.00023 2.15119 A11 2.12122 -0.00004 0.00019 -0.00043 -0.00025 2.12097 A12 1.92549 0.00003 -0.00006 0.00018 0.00012 1.92561 A13 2.21575 0.00001 0.00000 0.00004 0.00004 2.21579 A14 2.14195 -0.00004 0.00006 -0.00022 -0.00016 2.14178 A15 1.95940 0.00002 -0.00000 -0.00001 -0.00001 1.95940 A16 1.87828 -0.00002 0.00008 0.00002 0.00010 1.87838 A17 1.90780 0.00000 0.00001 0.00004 0.00005 1.90784 A18 1.92056 0.00003 -0.00008 0.00031 0.00023 1.92079 A19 1.88403 -0.00002 -0.00014 -0.00004 -0.00017 1.88386 A20 1.91367 -0.00001 0.00014 -0.00034 -0.00020 1.91347 A21 1.83627 0.00003 0.00003 -0.00012 -0.00009 1.83617 A22 1.95300 0.00007 0.00004 0.00051 0.00055 1.95354 A23 1.95785 -0.00010 -0.00033 -0.00028 -0.00061 1.95724 A24 1.93267 -0.00006 0.00020 -0.00003 0.00016 1.93283 A25 1.93602 0.00002 0.00019 -0.00021 -0.00002 1.93599 A26 1.85006 0.00004 -0.00010 0.00013 0.00002 1.85008 A27 2.09205 0.00006 0.00032 0.00010 0.00042 2.09247 A28 2.12782 -0.00003 -0.00033 0.00003 -0.00030 2.12752 A29 2.06201 -0.00004 -0.00000 -0.00013 -0.00013 2.06187 A30 2.07577 0.00006 -0.00009 0.00033 0.00024 2.07602 A31 2.13581 -0.00002 0.00015 -0.00016 -0.00002 2.13579 A32 2.07002 -0.00004 -0.00010 -0.00011 -0.00021 2.06981 A33 2.06484 -0.00002 0.00004 -0.00012 -0.00008 2.06476 A34 2.08961 0.00006 -0.00011 0.00033 0.00023 2.08984 A35 2.12749 -0.00004 0.00008 -0.00026 -0.00018 2.12731 A36 2.07052 -0.00001 -0.00005 -0.00015 -0.00019 2.07033 A37 2.06612 -0.00001 0.00006 -0.00004 0.00001 2.06614 A38 2.14507 0.00002 -0.00001 0.00019 0.00018 2.14525 A39 2.08747 0.00001 0.00003 0.00033 0.00036 2.08783 A40 2.05216 -0.00002 -0.00018 0.00018 -0.00000 2.05216 A41 2.09122 0.00000 0.00014 0.00000 0.00015 2.09137 A42 2.13912 0.00002 0.00005 -0.00021 -0.00017 2.13895 A43 2.23073 -0.00009 -0.00033 0.00027 -0.00006 2.23067 A44 2.04175 0.00004 0.00011 -0.00011 -0.00000 2.04175 A45 2.01069 0.00004 0.00022 -0.00015 0.00007 2.01076 A46 1.96647 0.00000 0.00009 -0.00011 -0.00002 1.96644 A47 2.19065 -0.00006 -0.00017 0.00013 -0.00004 2.19060 A48 2.12477 0.00005 0.00008 -0.00000 0.00008 2.12485 A49 1.94908 0.00003 0.00001 0.00009 0.00010 1.94918 A50 2.09937 -0.00003 0.00010 -0.00019 -0.00008 2.09928 A51 2.23470 0.00000 -0.00011 0.00010 -0.00002 2.23468 A52 1.99694 -0.00004 0.00010 -0.00017 -0.00007 1.99686 A53 2.09830 0.00003 -0.00008 0.00014 0.00006 2.09837 A54 2.18789 0.00001 -0.00002 0.00003 0.00001 2.18790 A55 2.12267 -0.00001 0.00007 -0.00010 -0.00004 2.12263 A56 2.08065 0.00001 -0.00003 0.00006 0.00003 2.08069 A57 2.07987 0.00000 -0.00004 0.00004 0.00000 2.07987 A58 2.10536 -0.00000 0.00002 -0.00002 0.00001 2.10537 A59 2.10843 0.00001 -0.00004 0.00011 0.00008 2.10850 A60 2.06937 -0.00001 0.00001 -0.00010 -0.00008 2.06929 A61 2.08967 -0.00002 0.00005 -0.00012 -0.00007 2.08960 A62 2.09938 -0.00000 0.00003 -0.00006 -0.00003 2.09935 A63 2.09414 0.00002 -0.00008 0.00018 0.00010 2.09424 A64 2.09628 0.00003 -0.00010 0.00020 0.00010 2.09638 A65 2.09262 -0.00002 0.00003 -0.00010 -0.00008 2.09255 A66 2.09428 -0.00001 0.00007 -0.00009 -0.00003 2.09425 A67 2.08898 -0.00002 0.00007 -0.00014 -0.00007 2.08891 A68 2.09372 0.00002 -0.00009 0.00019 0.00010 2.09382 A69 2.10049 -0.00000 0.00002 -0.00005 -0.00003 2.10046 A70 2.10621 0.00001 -0.00001 0.00004 0.00003 2.10624 A71 2.07876 0.00001 -0.00008 0.00012 0.00004 2.07880 A72 2.09821 -0.00002 0.00009 -0.00016 -0.00007 2.09815 A73 3.14131 0.00002 0.00041 -0.00005 0.00036 3.14167 A74 3.14192 -0.00004 -0.00007 -0.00157 -0.00164 3.14028 D1 -0.00631 -0.00001 0.00030 -0.00103 -0.00074 -0.00704 D2 3.08095 0.00000 0.00036 -0.00075 -0.00039 3.08056 D3 0.00063 0.00000 -0.00026 0.00084 0.00059 0.00121 D4 3.13344 0.00001 -0.00016 0.00047 0.00032 3.13376 D5 -2.89057 0.00002 0.00072 0.00148 0.00220 -2.88837 D6 -0.79074 0.00000 0.00099 0.00165 0.00264 -0.78810 D7 1.28603 0.00004 0.00066 0.00196 0.00263 1.28866 D8 0.00118 0.00008 0.00031 0.00191 0.00222 0.00339 D9 3.13649 -0.00000 -0.00014 0.00008 -0.00005 3.13644 D10 -0.00406 -0.00004 -0.00010 -0.00093 -0.00104 -0.00510 D11 3.13848 -0.00002 -0.00026 -0.00021 -0.00047 3.13802 D12 -0.00455 0.00006 0.00028 0.00131 0.00159 -0.00296 D13 -3.11487 0.00005 0.00027 0.00104 0.00131 -3.11356 D14 0.00209 -0.00009 -0.00037 -0.00203 -0.00239 -0.00031 D15 -3.13335 -0.00000 0.00007 -0.00023 -0.00017 -3.13352 D16 0.00570 -0.00001 -0.00011 -0.00023 -0.00034 0.00536 D17 -3.13679 -0.00003 0.00003 -0.00091 -0.00088 -3.13767 D18 3.11272 0.00000 -0.00011 0.00007 -0.00003 3.11269 D19 -0.02977 -0.00002 0.00004 -0.00061 -0.00057 -0.03035 D20 1.78300 0.00002 -0.00000 0.00036 0.00036 1.78336 D21 -0.33291 -0.00001 0.00004 -0.00003 0.00001 -0.33290 D22 -2.41010 0.00001 -0.00017 0.00034 0.00017 -2.40993 D23 -1.32061 0.00001 -0.00001 0.00002 0.00002 -1.32059 D24 2.84666 -0.00002 0.00004 -0.00037 -0.00033 2.84633 D25 0.76947 -0.00000 -0.00017 -0.00000 -0.00017 0.76930 D26 0.01044 0.00001 -0.00025 0.00093 0.00068 0.01112 D27 -3.07915 0.00000 -0.00030 0.00065 0.00035 -3.07880 D28 -0.01014 -0.00001 0.00005 -0.00028 -0.00023 -0.01037 D29 -3.14110 -0.00001 0.00008 -0.00044 -0.00036 -3.14145 D30 1.13966 0.00004 -0.00071 -0.00001 -0.00073 1.13893 D31 -0.97353 -0.00002 -0.00088 -0.00053 -0.00141 -0.97495 D32 -3.02265 -0.00005 -0.00099 -0.00054 -0.00153 -3.02419 D33 -3.05206 0.00005 -0.00066 0.00021 -0.00045 -3.05251 D34 1.11794 -0.00001 -0.00083 -0.00030 -0.00114 1.11680 D35 -0.93118 -0.00004 -0.00095 -0.00031 -0.00126 -0.93244 D36 -0.96422 0.00004 -0.00063 -0.00004 -0.00066 -0.96488 D37 -3.07741 -0.00002 -0.00080 -0.00055 -0.00135 -3.07876 D38 1.15666 -0.00005 -0.00091 -0.00056 -0.00147 1.15519 D39 -0.04514 -0.00002 -0.00075 0.00032 -0.00044 -0.04558 D40 -3.13067 -0.00000 -0.00061 0.00040 -0.00020 -3.13088 D41 1.99748 0.00002 -0.00057 0.00046 -0.00011 1.99737 D42 -1.08806 0.00003 -0.00042 0.00055 0.00013 -1.08793 D43 -2.18457 0.00004 -0.00030 0.00027 -0.00003 -2.18460 D44 1.01308 0.00005 -0.00015 0.00036 0.00021 1.01329 D45 0.11206 -0.00003 -0.00047 -0.00020 -0.00068 0.11138 D46 -3.02395 -0.00003 -0.00028 -0.00030 -0.00058 -3.02454 D47 -1.93582 -0.00002 -0.00042 0.00026 -0.00015 -1.93598 D48 1.21135 -0.00001 -0.00023 0.00016 -0.00006 1.21129 D49 2.24840 0.00002 -0.00069 0.00034 -0.00035 2.24805 D50 -0.88761 0.00002 -0.00050 0.00024 -0.00026 -0.88787 D51 -3.10927 -0.00001 0.00015 -0.00045 -0.00030 -3.10957 D52 -0.02907 0.00001 -0.00058 0.00056 -0.00002 -0.02909 D53 -0.02164 -0.00002 -0.00000 -0.00053 -0.00053 -0.02217 D54 3.05856 -0.00000 -0.00073 0.00048 -0.00025 3.05831 D55 0.05443 0.00005 -0.00061 0.00182 0.00121 0.05564 D56 -3.12686 0.00002 -0.00028 0.00082 0.00054 -3.12632 D57 -3.03203 0.00006 -0.00048 0.00190 0.00142 -3.03061 D58 0.06986 0.00002 -0.00015 0.00090 0.00075 0.07061 D59 3.13998 0.00001 -0.00013 0.00065 0.00052 3.14049 D60 -0.05530 -0.00000 0.00022 -0.00040 -0.00017 -0.05548 D61 0.05744 -0.00000 0.00057 -0.00032 0.00024 0.05768 D62 -3.13784 -0.00002 0.00092 -0.00137 -0.00045 -3.13829 D63 -3.11018 -0.00000 0.00007 -0.00009 -0.00003 -3.11020 D64 0.08801 -0.00001 0.00007 -0.00012 -0.00005 0.08796 D65 0.08585 0.00002 -0.00030 0.00098 0.00068 0.08653 D66 -2.99915 0.00001 -0.00029 0.00096 0.00066 -2.99849 D67 -0.03776 -0.00001 0.00015 -0.00063 -0.00048 -0.03824 D68 3.04452 -0.00001 0.00015 -0.00061 -0.00047 3.04405 D69 3.06130 -0.00004 0.00040 -0.00133 -0.00093 3.06037 D70 -0.03974 -0.00001 0.00007 -0.00031 -0.00024 -0.03998 D71 0.07793 -0.00002 -0.00029 -0.00014 -0.00043 0.07750 D72 -3.12262 -0.00000 -0.00023 0.00017 -0.00006 -3.12268 D73 -3.06916 -0.00002 -0.00048 -0.00004 -0.00052 -3.06968 D74 0.01347 -0.00001 -0.00042 0.00027 -0.00015 0.01333 D75 0.00523 -0.00000 0.00018 -0.00052 -0.00035 0.00489 D76 3.13556 -0.00000 0.00015 -0.00036 -0.00021 3.13535 D77 -3.12673 -0.00000 0.00006 -0.00011 -0.00005 -3.12678 D78 0.00359 -0.00000 0.00003 0.00005 0.00009 0.00368 D79 -3.06085 -0.00002 -0.00043 -0.00108 -0.00151 -3.06236 D80 0.08037 -0.00002 -0.00039 -0.00111 -0.00150 0.07887 D81 0.09262 -0.00002 -0.00040 -0.00125 -0.00165 0.09097 D82 -3.04934 -0.00002 -0.00035 -0.00129 -0.00164 -3.05098 D83 -3.13880 -0.00000 0.00004 -0.00004 -0.00000 -3.13880 D84 0.00959 -0.00000 0.00004 -0.00018 -0.00014 0.00945 D85 0.00316 -0.00000 -0.00000 -0.00000 -0.00001 0.00315 D86 -3.13163 -0.00000 0.00000 -0.00015 -0.00014 -3.13178 D87 3.13911 0.00000 -0.00004 0.00005 0.00001 3.13912 D88 -0.00122 0.00000 -0.00007 0.00010 0.00003 -0.00119 D89 -0.00285 0.00000 0.00000 0.00002 0.00002 -0.00283 D90 3.14001 0.00000 -0.00003 0.00007 0.00004 3.14005 D91 -0.00117 -0.00000 0.00001 -0.00002 -0.00002 -0.00119 D92 -3.14052 -0.00000 0.00001 -0.00005 -0.00004 -3.14056 D93 3.13377 0.00000 0.00000 0.00012 0.00012 3.13389 D94 -0.00558 0.00000 0.00000 0.00009 0.00009 -0.00549 D95 -0.00117 0.00000 -0.00001 0.00004 0.00003 -0.00113 D96 3.14128 0.00000 -0.00002 0.00007 0.00005 3.14133 D97 3.13819 0.00000 -0.00001 0.00006 0.00006 3.13825 D98 -0.00255 0.00000 -0.00002 0.00009 0.00007 -0.00247 D99 0.00147 -0.00000 0.00000 -0.00003 -0.00002 0.00145 D100 -3.14103 0.00000 0.00001 0.00001 0.00002 -3.14101 D101 -3.14097 -0.00000 0.00002 -0.00006 -0.00004 -3.14101 D102 -0.00029 -0.00000 0.00002 -0.00002 0.00000 -0.00029 D103 0.00055 0.00000 -0.00000 -0.00000 -0.00000 0.00055 D104 3.14086 -0.00000 0.00003 -0.00005 -0.00002 3.14084 D105 -3.14013 -0.00000 -0.00001 -0.00004 -0.00004 -3.14017 D106 0.00018 -0.00000 0.00002 -0.00009 -0.00006 0.00012 Item Value Threshold Converged? Maximum Force 0.000169 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.007779 0.000006 NO RMS Displacement 0.001656 0.000004 NO Predicted change in Energy=-1.088479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182371 5.351369 7.721310 2 9 0 -0.339968 7.436476 1.436929 3 9 0 2.944998 10.164076 4.813482 4 8 0 2.705377 5.928380 5.035787 5 1 0 1.757696 5.742402 4.986317 6 7 0 5.185962 6.070090 1.643570 7 7 0 4.922019 8.136572 2.528349 8 7 0 4.747058 7.187046 3.475234 9 7 0 1.872425 7.723864 8.747894 10 7 0 -0.086736 9.150223 15.956268 11 6 0 5.181812 7.415999 1.452325 12 6 0 4.904022 5.965289 2.929345 13 6 0 4.403346 7.542589 4.829325 14 6 0 2.899522 7.320312 5.131123 15 6 0 2.007317 8.106347 4.112307 16 6 0 1.192626 7.407643 3.215450 17 6 0 0.439231 8.122641 2.295521 18 6 0 0.421460 9.519458 2.282743 19 6 0 1.257967 10.200356 3.147658 20 6 0 2.044219 9.498891 4.020606 21 6 0 2.546803 7.841713 6.468550 22 6 0 2.191695 7.119914 7.593028 23 6 0 1.755468 5.499863 9.346112 24 6 0 1.635072 6.844781 9.729832 25 6 0 1.268816 7.317117 11.074440 26 6 0 1.105714 6.428624 12.146339 27 6 0 0.757145 6.895685 13.403948 28 6 0 0.567114 8.269531 13.607080 29 6 0 0.730446 9.167431 12.542305 30 6 0 1.078548 8.689884 11.289488 31 6 0 0.207153 8.755280 14.902903 32 1 0 5.382916 7.879868 0.496009 33 1 0 4.805602 5.053633 3.500435 34 1 0 1.169494 6.325168 3.175091 35 1 0 -0.290507 10.022492 1.628749 36 1 0 2.559371 8.919244 6.595948 37 1 0 1.601455 4.617480 9.952373 38 1 0 1.255153 5.362798 12.012071 39 1 0 0.633366 6.203460 14.229431 40 1 0 0.583347 10.230008 12.702280 41 1 0 1.206359 9.376287 10.460125 42 1 0 4.661280 8.589981 4.970418 43 1 0 4.980464 6.925731 5.522496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.085430 0.000000 3 F 5.674435 5.443520 0.000000 4 O 2.796160 4.949774 4.248289 0.000000 5 H 2.795254 4.457380 4.581567 0.967023 0.000000 6 N 6.817407 5.696105 5.641896 4.204822 4.799411 7 N 6.498452 5.419395 3.638849 4.009597 4.667612 8 N 5.289281 5.485867 3.728409 2.861474 3.647829 9 N 2.603589 7.643788 4.752331 4.206817 4.253095 10 N 9.348512 14.622321 11.592282 11.723185 11.634217 11 C 7.249795 5.521839 4.883916 4.602928 5.197557 12 C 5.545017 5.647223 5.001755 3.045078 3.765658 13 C 4.254145 5.832550 2.999871 2.351893 3.203871 14 C 3.331682 4.914759 2.861810 1.408636 1.953083 15 C 4.543726 3.621619 2.367518 2.466505 2.532674 16 C 5.050805 2.347938 3.636267 2.791104 2.495656 17 C 6.337008 1.347277 4.097127 4.178427 3.826783 18 C 7.074729 2.373602 3.631586 5.068666 4.833321 19 C 6.729449 3.622019 2.371151 4.889765 4.848066 20 C 5.560237 4.075940 1.372052 3.770447 3.889203 21 C 2.811410 5.815056 2.879441 2.395579 2.688273 22 C 1.773215 6.663864 4.190497 2.867595 2.980073 23 C 1.686499 8.408121 6.611702 4.434507 4.366537 24 C 2.562026 8.545357 6.074877 4.900959 4.871469 25 C 3.992772 9.771594 7.079149 6.360630 6.307453 26 C 4.679803 10.853443 8.432518 7.305417 7.222319 27 C 6.058758 12.029367 9.448026 8.646236 8.554979 28 C 6.765132 12.232308 9.304354 9.138939 9.062086 29 C 6.317627 11.290322 8.101373 8.410684 8.359367 30 C 5.009591 10.032753 6.898952 7.027179 6.991341 31 C 8.189223 13.541457 10.548788 10.563733 10.479517 32 H 8.297094 5.816642 5.459086 5.620241 6.154173 33 H 4.978531 6.034309 5.594870 2.744710 3.460055 34 H 4.758394 2.556304 4.535852 2.445111 1.991516 35 H 8.065595 2.593592 4.542142 6.111054 5.812707 36 H 3.760093 6.100840 2.208054 3.376491 3.650468 37 H 2.419442 9.177617 7.679716 5.206718 5.094268 38 H 4.389817 10.893952 8.816322 7.147837 7.053926 39 H 6.743969 12.888593 10.473310 9.428255 9.322652 40 H 7.153185 11.643215 8.234979 9.043347 9.002987 41 H 4.965247 9.357995 5.960542 6.599891 6.593305 42 H 4.919452 6.231260 2.334101 3.303628 4.066911 43 H 3.891365 6.727534 3.890077 2.531327 3.474764 6 7 8 9 10 6 N 0.000000 7 N 2.263371 0.000000 8 N 2.189800 1.352332 0.000000 9 N 8.011612 6.939244 6.029315 0.000000 10 N 15.560909 14.367468 13.527596 7.604832 0.000000 11 C 1.359435 1.320812 2.081728 8.016992 15.528345 12 C 1.320489 2.208074 1.347339 6.792546 14.309165 13 C 3.595800 2.432351 1.441566 4.668363 12.105957 14 C 4.353607 3.395764 2.484577 3.781377 11.377613 15 C 4.510520 3.317428 2.959250 4.653295 12.072868 16 C 4.495173 3.861583 3.570733 5.583016 12.922918 17 C 5.212433 4.488852 4.563379 6.621645 13.709434 18 C 5.916685 4.714630 5.056973 6.864957 13.687947 19 C 5.894957 4.250650 4.621806 6.154122 12.921745 20 C 5.222788 3.516316 3.598248 5.052473 12.129410 21 C 5.777910 4.610183 3.772221 2.379933 9.933002 22 C 6.742686 5.842880 4.846712 1.341792 8.902651 23 C 8.451190 7.966253 6.801721 2.306019 7.772580 24 C 8.865473 8.020855 6.994398 1.339151 6.859168 25 C 10.287877 9.330224 8.358410 2.437745 5.387954 26 C 11.273205 10.487470 9.435182 3.716843 4.831625 27 C 12.593749 11.711731 10.704376 4.858865 3.508478 28 C 13.011413 11.904670 11.013537 5.060955 2.592648 29 C 12.174875 10.904645 10.112709 4.217292 3.510445 30 C 10.806383 9.583110 8.762366 2.832513 4.832043 31 C 14.415572 13.256786 12.396036 6.459186 1.162725 32 H 2.151972 2.099696 3.124115 8.968918 16.448419 33 H 2.150770 3.234660 2.134366 6.577955 13.995170 34 H 4.306116 4.216741 3.692138 5.788488 13.149811 35 H 6.753770 5.615728 6.068469 7.787438 14.355493 36 H 6.288300 4.768653 4.186328 2.555719 9.729893 37 H 9.164877 8.861507 7.645314 3.342726 7.709897 38 H 11.111136 10.539485 9.402068 4.075599 5.630448 39 H 13.384612 12.611297 11.556066 5.821868 3.490548 40 H 12.680065 11.256795 10.570453 4.855887 3.493335 41 H 10.222516 8.846248 8.131300 2.471008 5.650733 42 H 4.206313 2.497453 2.052111 4.774641 11.981086 43 H 3.977489 3.230243 2.077028 4.549738 11.810525 11 12 13 14 15 11 C 0.000000 12 C 2.088855 0.000000 13 C 3.467876 2.519618 0.000000 14 C 4.330308 3.271381 1.549832 0.000000 15 C 4.198750 3.791362 2.563766 1.565844 0.000000 16 C 4.361454 3.992080 3.596043 2.567279 1.398665 17 C 4.868510 4.999025 4.740341 3.838932 2.399973 18 C 5.270207 5.757046 5.123330 4.369245 2.803414 19 C 5.101309 5.592599 4.448048 3.863093 2.424241 20 C 4.558398 4.675004 3.169641 2.590559 1.396047 21 C 5.682167 4.647948 2.494651 1.478168 2.431658 22 C 6.836425 5.517229 3.564844 2.569465 3.622494 23 C 8.816082 7.162745 5.620085 4.731704 5.852341 24 C 9.023458 7.596457 5.671442 4.793025 5.769463 25 C 10.387801 9.021348 6.991250 6.162972 7.045534 26 C 11.487012 9.979720 8.102715 7.295622 8.256713 27 C 12.754987 11.303961 9.340098 8.556267 9.453212 28 C 13.029276 11.752970 9.606982 8.842114 9.604765 29 C 12.077659 10.958168 8.695997 7.939921 8.591924 30 C 10.734493 9.589038 7.355561 6.566363 7.260513 31 C 14.403436 13.160954 10.979783 10.236975 10.958953 32 H 1.081737 3.133062 4.455439 5.288160 4.952128 33 H 3.149138 1.080254 2.850028 3.380846 4.186150 34 H 4.500726 3.759867 3.830980 2.794525 2.180119 35 H 6.063926 6.718302 6.198860 5.453869 3.888402 36 H 5.966054 5.259963 2.901100 2.194994 2.670962 37 H 9.638542 7.876957 6.530886 5.677563 6.814931 38 H 11.451748 9.806791 8.139684 7.340521 8.396373 39 H 13.616647 12.082515 10.216067 9.442565 10.385804 40 H 12.475015 11.505056 9.154126 8.435248 8.962435 41 H 10.039294 9.056504 6.729717 5.957524 6.522965 42 H 3.745153 3.333753 1.087873 2.177540 2.830862 43 H 4.104534 2.766355 1.092732 2.153877 3.496010 16 17 18 19 20 16 C 0.000000 17 C 1.387478 0.000000 18 C 2.434010 1.396989 0.000000 19 C 2.794300 2.390265 1.382550 0.000000 20 C 2.397250 2.728730 2.377801 1.368314 0.000000 21 C 3.550335 4.683477 4.985268 4.272309 2.998543 22 C 4.499346 5.669230 6.090212 5.488377 4.294588 23 C 6.445265 7.636902 8.235770 7.795061 6.666080 24 C 6.553606 7.637535 8.005367 7.397777 6.309276 25 C 7.859880 8.854744 9.102871 8.434871 7.424147 26 C 8.984810 10.017610 10.359150 9.758350 8.736983 27 C 10.210643 11.180502 11.431451 10.787175 9.822441 28 C 10.446056 11.313235 11.394040 10.658558 9.777200 29 C 9.502668 10.304027 10.270249 9.465971 8.628744 30 C 8.176017 9.034485 9.068705 8.282699 7.377239 31 C 11.806094 12.625378 12.645092 11.890258 11.061291 32 H 5.017657 5.266612 5.522384 5.425044 5.117705 33 H 4.321594 5.471363 6.375506 6.260904 5.258909 34 H 1.083474 2.130220 3.399902 3.876295 3.398905 35 H 3.399226 2.141620 1.089792 2.176349 3.383206 36 H 3.947240 4.860375 4.851254 3.902000 2.689565 37 H 7.303306 8.500841 9.178508 8.808555 7.694808 38 H 9.031381 10.133795 10.612856 10.098505 9.032907 39 H 11.093719 12.088802 12.400166 11.797076 10.819912 40 H 9.916497 10.618963 10.444991 9.578454 8.834033 41 H 7.507401 8.295835 8.216213 7.358935 6.494956 42 H 4.063176 5.019878 5.105253 4.183097 2.928697 43 H 4.461212 5.698135 6.165058 5.497272 4.183103 21 22 23 24 25 21 C 0.000000 22 C 1.382587 0.000000 23 C 3.793525 2.426553 0.000000 24 C 3.530026 2.225188 1.403759 0.000000 25 C 4.808603 3.607052 2.554674 1.471466 0.000000 26 C 6.025848 4.731794 3.020935 2.508568 1.401781 27 C 7.224790 5.989574 4.405791 3.777893 2.421987 28 C 7.420296 6.334801 5.219108 4.266555 2.795307 29 C 6.476664 5.551839 4.971657 3.758065 2.422423 30 C 5.110441 4.167460 3.796203 2.479243 1.402475 31 C 8.800391 7.749007 6.623665 5.696457 4.225230 32 H 6.611826 7.818510 9.856324 10.019043 11.364229 33 H 4.656744 5.277437 6.608659 7.215668 8.660124 34 H 3.878629 4.603768 6.253479 6.591767 7.962005 35 H 6.019120 7.082296 9.175940 8.912533 9.948448 36 H 1.085109 2.089723 4.461146 3.870265 4.928410 37 H 4.840081 3.489565 1.081607 2.238644 2.942401 38 H 6.208382 4.846907 2.715960 2.747586 2.167649 39 H 8.159435 6.878235 5.059740 4.654148 3.405584 40 H 6.958340 6.193862 5.917094 4.626157 3.406562 41 H 4.481560 3.779201 4.070529 2.669390 2.149759 42 H 2.697280 3.890763 6.094200 5.903870 7.098456 43 H 2.767082 3.478799 5.201321 5.375861 6.689813 26 27 28 29 30 26 C 0.000000 27 C 1.386083 0.000000 28 C 2.410973 1.401722 0.000000 29 C 2.792611 2.429809 1.402372 0.000000 30 C 2.418311 2.791664 2.410289 1.385199 0.000000 31 C 3.717443 2.451010 1.429924 2.452779 3.717576 32 H 12.495229 13.747045 13.972972 12.977540 11.648300 33 H 9.504284 10.856460 11.421516 10.737115 9.369236 34 H 8.972071 10.253050 10.628725 9.798771 8.452431 35 H 11.202009 12.228238 12.136259 10.994507 9.847844 36 H 6.254850 7.327460 7.317594 6.226212 4.926942 37 H 2.887818 4.220954 5.269177 5.307397 4.318077 38 H 1.084594 2.129572 3.386229 3.877073 3.409225 39 H 2.147809 1.084398 2.158786 3.411882 3.876049 40 H 3.877171 3.411781 2.159259 1.084574 2.147833 41 H 3.397376 3.875728 3.396596 2.146063 1.084125 42 H 8.295020 9.446551 9.563305 8.550928 7.264750 43 H 7.690001 8.941734 9.308273 8.506797 7.182993 31 32 33 34 35 31 C 0.000000 32 H 15.333410 0.000000 33 H 12.839945 4.165030 0.000000 34 H 12.015536 5.229484 3.865738 0.000000 35 H 13.343787 6.169414 7.359558 4.265323 0.000000 36 H 8.635121 6.801615 5.437895 4.512566 5.831983 37 H 6.601001 10.694178 7.216944 7.002452 10.103286 38 H 4.578662 12.489746 9.227633 8.889641 11.485434 39 H 2.673388 14.627900 11.568967 11.068002 13.199081 40 H 2.675648 13.324866 11.370850 10.313034 11.109895 41 H 4.595904 10.907177 8.948585 7.898254 8.980612 42 H 10.886727 4.587522 3.832420 4.532676 6.143211 43 H 10.682874 5.132047 2.761169 4.516024 7.248056 36 37 38 39 40 36 H 0.000000 37 H 5.539708 0.000000 38 H 6.609363 2.217608 0.000000 39 H 8.327967 4.663235 2.451533 0.000000 40 H 6.550577 6.332378 4.961597 4.306714 0.000000 41 H 4.119635 4.802100 4.303372 4.960123 2.478757 42 H 2.677459 7.068463 8.461755 10.375399 8.893869 43 H 3.314828 6.030716 7.644298 9.758569 9.044456 41 42 43 41 H 0.000000 42 H 6.533884 0.000000 43 H 6.680515 1.782245 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150494 0.0583467 0.0551741 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3921777681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000281 0.000079 -0.000168 Rot= 1.000000 -0.000001 0.000003 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37382700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3050. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2309 1544. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2838 1267. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54425650 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026029 0.000037164 0.000052623 2 9 -0.000006620 -0.000025034 -0.000031715 3 9 -0.000010223 -0.000010196 -0.000022369 4 8 -0.000033938 0.000021427 0.000044091 5 1 0.000027438 0.000012829 -0.000023495 6 7 -0.000114425 0.000048141 -0.000072273 7 7 -0.000133966 -0.000093805 -0.000070783 8 7 0.000057061 -0.000032987 0.000040411 9 7 0.000019253 0.000008121 -0.000002459 10 7 0.000037247 0.000002032 0.000024810 11 6 0.000195320 0.000077913 -0.000077814 12 6 -0.000000975 0.000020377 0.000117286 13 6 -0.000033407 -0.000030469 0.000040681 14 6 -0.000047459 0.000025494 0.000004280 15 6 0.000041135 -0.000041359 0.000037822 16 6 0.000022758 0.000033025 0.000006278 17 6 -0.000015776 0.000039800 0.000008339 18 6 0.000003435 -0.000050212 -0.000000390 19 6 -0.000007204 0.000063805 0.000026190 20 6 0.000031960 -0.000016870 -0.000021534 21 6 0.000003422 -0.000053225 -0.000033152 22 6 -0.000032105 -0.000035674 -0.000014592 23 6 -0.000013723 -0.000005396 -0.000080105 24 6 -0.000002205 0.000015769 0.000064904 25 6 0.000002039 0.000025958 -0.000005583 26 6 0.000002808 -0.000012544 -0.000045653 27 6 -0.000004756 0.000031158 0.000040669 28 6 0.000040744 -0.000028727 -0.000006874 29 6 -0.000007151 0.000021570 0.000033671 30 6 0.000022226 -0.000053272 -0.000029097 31 6 -0.000070693 0.000005292 -0.000024425 32 1 0.000000035 0.000000598 -0.000018952 33 1 -0.000000432 0.000007936 0.000017642 34 1 -0.000016853 -0.000005811 0.000015956 35 1 -0.000010955 -0.000006433 -0.000000062 36 1 0.000000469 0.000000990 0.000008693 37 1 0.000004726 -0.000011548 -0.000006299 38 1 -0.000005903 0.000003304 0.000001720 39 1 0.000003457 0.000002842 -0.000003323 40 1 0.000005265 -0.000007717 -0.000000199 41 1 -0.000000249 0.000005121 -0.000001634 42 1 0.000015071 0.000002394 -0.000006130 43 1 0.000007121 0.000008219 0.000012841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195320 RMS 0.000039498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123216 RMS 0.000024137 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= -7.02D-07 DEPred=-1.09D-06 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 8.75D-03 DXNew= 2.1213D-01 2.6239D-02 Trust test= 6.45D-01 RLast= 8.75D-03 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00250 0.00653 0.00931 0.01137 0.01179 Eigenvalues --- 0.01282 0.01454 0.01556 0.01673 0.01708 Eigenvalues --- 0.01785 0.01788 0.01846 0.01975 0.02033 Eigenvalues --- 0.02058 0.02067 0.02069 0.02129 0.02136 Eigenvalues --- 0.02147 0.02171 0.02172 0.02196 0.02203 Eigenvalues --- 0.02206 0.02215 0.02277 0.02295 0.02317 Eigenvalues --- 0.02356 0.02459 0.02499 0.02512 0.03232 Eigenvalues --- 0.04330 0.04671 0.05473 0.06797 0.07461 Eigenvalues --- 0.07736 0.08410 0.09416 0.11757 0.12965 Eigenvalues --- 0.15866 0.15912 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16013 0.16052 Eigenvalues --- 0.16242 0.17514 0.20124 0.22033 0.22051 Eigenvalues --- 0.22935 0.23018 0.23361 0.23558 0.23656 Eigenvalues --- 0.23770 0.23983 0.24633 0.24899 0.24945 Eigenvalues --- 0.24998 0.25043 0.25201 0.25631 0.25845 Eigenvalues --- 0.27367 0.27758 0.28900 0.32351 0.33963 Eigenvalues --- 0.34316 0.34505 0.34942 0.35065 0.35270 Eigenvalues --- 0.35348 0.35365 0.35437 0.35507 0.35544 Eigenvalues --- 0.35723 0.35794 0.35857 0.36044 0.37345 Eigenvalues --- 0.39941 0.40981 0.41402 0.41639 0.42352 Eigenvalues --- 0.43492 0.43574 0.44269 0.45363 0.45613 Eigenvalues --- 0.46506 0.46594 0.46676 0.46749 0.48263 Eigenvalues --- 0.48779 0.49252 0.51316 0.51945 0.52663 Eigenvalues --- 0.53142 0.53744 0.54174 0.55646 0.56803 Eigenvalues --- 0.59849 0.66306 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.01994879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09465 0.04755 -0.06936 -0.01968 -0.04679 RFO-DIIS coefs: -0.00636 Iteration 1 RMS(Cart)= 0.00167263 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35089 -0.00004 0.00021 -0.00022 -0.00002 3.35088 R2 3.18702 -0.00005 0.00015 -0.00027 -0.00012 3.18691 R3 2.54598 0.00004 -0.00014 0.00014 -0.00000 2.54598 R4 2.59280 -0.00002 0.00000 -0.00001 -0.00000 2.59280 R5 1.82741 -0.00003 0.00004 -0.00014 -0.00010 1.82731 R6 2.66194 -0.00003 0.00028 -0.00009 0.00019 2.66213 R7 2.56896 0.00000 0.00001 0.00003 0.00004 2.56900 R8 2.49536 0.00012 -0.00010 0.00014 0.00005 2.49541 R9 2.55554 0.00007 0.00003 0.00001 0.00004 2.55558 R10 2.49597 0.00001 -0.00003 0.00001 -0.00001 2.49596 R11 2.54610 -0.00007 0.00008 -0.00012 -0.00004 2.54606 R12 2.72416 0.00005 -0.00011 0.00015 0.00004 2.72421 R13 2.53562 0.00001 -0.00006 0.00005 -0.00000 2.53562 R14 2.53063 0.00002 -0.00001 0.00005 0.00003 2.53066 R15 2.19723 0.00001 -0.00001 0.00002 0.00002 2.19725 R16 2.04419 0.00002 -0.00000 0.00000 -0.00000 2.04419 R17 2.04138 0.00000 0.00001 -0.00002 -0.00002 2.04137 R18 2.92876 0.00001 -0.00006 0.00004 -0.00002 2.92874 R19 2.05578 0.00001 -0.00001 -0.00000 -0.00001 2.05577 R20 2.06496 0.00001 0.00000 -0.00003 -0.00002 2.06494 R21 2.95902 -0.00004 -0.00020 -0.00006 -0.00026 2.95876 R22 2.79333 -0.00005 0.00016 -0.00020 -0.00004 2.79329 R23 2.64309 -0.00002 -0.00001 -0.00003 -0.00004 2.64306 R24 2.63815 0.00001 0.00009 -0.00003 0.00007 2.63822 R25 2.62195 0.00000 0.00002 -0.00002 0.00001 2.62196 R26 2.04747 0.00001 0.00003 -0.00002 0.00001 2.04747 R27 2.63993 -0.00003 0.00009 -0.00005 0.00004 2.63996 R28 2.61264 0.00004 -0.00014 0.00019 0.00005 2.61269 R29 2.05941 0.00000 -0.00001 0.00001 -0.00000 2.05941 R30 2.58574 0.00003 -0.00013 0.00010 -0.00004 2.58570 R31 2.61271 -0.00001 -0.00005 -0.00001 -0.00006 2.61265 R32 2.05056 0.00000 -0.00001 0.00002 0.00001 2.05057 R33 2.65272 0.00003 -0.00007 0.00010 0.00003 2.65275 R34 2.04394 0.00001 -0.00001 0.00000 -0.00000 2.04394 R35 2.78067 -0.00002 0.00003 -0.00002 0.00001 2.78068 R36 2.64898 -0.00001 0.00000 0.00001 0.00001 2.64899 R37 2.65029 -0.00003 0.00006 -0.00007 -0.00001 2.65028 R38 2.61932 0.00004 -0.00005 0.00008 0.00004 2.61935 R39 2.04959 -0.00000 0.00001 -0.00005 -0.00004 2.04955 R40 2.64887 -0.00002 0.00004 -0.00004 -0.00001 2.64886 R41 2.04922 -0.00000 0.00001 -0.00003 -0.00002 2.04919 R42 2.65010 -0.00001 0.00001 0.00001 0.00002 2.65012 R43 2.70216 0.00001 -0.00003 0.00000 -0.00003 2.70213 R44 2.61765 0.00003 -0.00005 0.00006 0.00001 2.61765 R45 2.04955 -0.00001 0.00002 -0.00004 -0.00002 2.04952 R46 2.04870 0.00000 -0.00001 -0.00000 -0.00001 2.04869 A1 1.55401 0.00001 -0.00009 0.00008 -0.00001 1.55400 A2 1.90558 -0.00001 -0.00012 0.00012 -0.00000 1.90558 A3 1.78739 0.00005 0.00005 -0.00003 0.00003 1.78742 A4 1.78525 0.00010 0.00003 0.00007 0.00010 1.78535 A5 1.91552 -0.00004 -0.00004 -0.00002 -0.00006 1.91545 A6 2.11224 0.00005 -0.00008 0.00013 0.00004 2.11228 A7 2.25493 -0.00001 0.00012 -0.00012 0.00001 2.25494 A8 1.95822 -0.00001 -0.00002 0.00003 0.00002 1.95824 A9 2.01099 -0.00010 -0.00004 -0.00005 -0.00009 2.01091 A10 2.15119 0.00004 0.00002 0.00000 0.00003 2.15122 A11 2.12097 0.00006 0.00001 0.00006 0.00007 2.12104 A12 1.92561 -0.00001 -0.00000 0.00003 0.00003 1.92564 A13 2.21579 0.00002 -0.00001 0.00009 0.00009 2.21588 A14 2.14178 -0.00002 0.00001 -0.00013 -0.00011 2.14167 A15 1.95940 0.00001 -0.00005 0.00005 -0.00000 1.95939 A16 1.87838 -0.00002 0.00009 -0.00016 -0.00007 1.87831 A17 1.90784 0.00001 0.00003 0.00007 0.00010 1.90794 A18 1.92079 0.00001 -0.00002 0.00011 0.00009 1.92088 A19 1.88386 -0.00000 -0.00008 0.00006 -0.00002 1.88384 A20 1.91347 -0.00001 0.00004 -0.00014 -0.00010 1.91337 A21 1.83617 0.00002 -0.00010 0.00010 0.00000 1.83618 A22 1.95354 -0.00001 -0.00004 0.00020 0.00016 1.95370 A23 1.95724 -0.00003 -0.00020 -0.00020 -0.00041 1.95684 A24 1.93283 -0.00002 0.00021 -0.00005 0.00016 1.93300 A25 1.93599 0.00000 0.00015 -0.00010 0.00005 1.93604 A26 1.85008 0.00003 -0.00001 0.00005 0.00004 1.85012 A27 2.09247 -0.00003 0.00016 0.00003 0.00019 2.09266 A28 2.12752 0.00005 -0.00015 0.00009 -0.00005 2.12746 A29 2.06187 -0.00001 -0.00001 -0.00011 -0.00013 2.06175 A30 2.07602 0.00002 0.00003 0.00006 0.00010 2.07611 A31 2.13579 -0.00001 0.00004 -0.00001 0.00003 2.13582 A32 2.06981 -0.00001 -0.00009 -0.00003 -0.00012 2.06969 A33 2.06476 -0.00000 0.00001 -0.00005 -0.00004 2.06472 A34 2.08984 0.00002 -0.00001 0.00011 0.00010 2.08994 A35 2.12731 -0.00001 -0.00000 -0.00007 -0.00007 2.12724 A36 2.07033 0.00001 -0.00014 0.00018 0.00004 2.07037 A37 2.06614 -0.00002 0.00008 -0.00018 -0.00010 2.06604 A38 2.14525 0.00000 0.00005 -0.00000 0.00005 2.14530 A39 2.08783 -0.00003 0.00025 -0.00034 -0.00009 2.08774 A40 2.05216 -0.00000 0.00004 -0.00014 -0.00011 2.05205 A41 2.09137 -0.00001 0.00008 -0.00008 0.00000 2.09137 A42 2.13895 0.00001 -0.00012 0.00024 0.00012 2.13907 A43 2.23067 -0.00003 -0.00006 -0.00007 -0.00013 2.23054 A44 2.04175 0.00002 0.00002 0.00003 0.00004 2.04179 A45 2.01076 0.00001 0.00005 0.00004 0.00009 2.01085 A46 1.96644 0.00001 0.00003 -0.00002 0.00000 1.96645 A47 2.19060 -0.00003 -0.00003 -0.00006 -0.00009 2.19052 A48 2.12485 0.00002 -0.00000 0.00008 0.00008 2.12493 A49 1.94918 0.00001 0.00001 0.00006 0.00007 1.94925 A50 2.09928 -0.00002 0.00005 -0.00012 -0.00007 2.09921 A51 2.23468 0.00001 -0.00007 0.00007 0.00000 2.23468 A52 1.99686 -0.00002 0.00006 -0.00014 -0.00008 1.99678 A53 2.09837 -0.00000 -0.00005 0.00008 0.00003 2.09840 A54 2.18790 0.00002 -0.00001 0.00006 0.00005 2.18795 A55 2.12263 0.00000 0.00002 -0.00001 0.00001 2.12264 A56 2.08069 -0.00001 0.00000 -0.00001 -0.00001 2.08067 A57 2.07987 0.00000 -0.00002 0.00002 0.00000 2.07987 A58 2.10537 -0.00000 0.00001 -0.00002 -0.00000 2.10537 A59 2.10850 0.00000 -0.00001 0.00005 0.00004 2.10855 A60 2.06929 -0.00000 -0.00001 -0.00003 -0.00004 2.06925 A61 2.08960 -0.00000 0.00002 -0.00004 -0.00002 2.08958 A62 2.09935 0.00000 0.00000 -0.00001 -0.00001 2.09934 A63 2.09424 0.00000 -0.00002 0.00005 0.00003 2.09427 A64 2.09638 -0.00000 -0.00003 0.00006 0.00003 2.09641 A65 2.09255 0.00000 0.00001 -0.00002 -0.00002 2.09253 A66 2.09425 -0.00000 0.00003 -0.00004 -0.00001 2.09425 A67 2.08891 -0.00000 0.00002 -0.00005 -0.00003 2.08888 A68 2.09382 0.00000 -0.00003 0.00006 0.00003 2.09385 A69 2.10046 0.00000 0.00001 -0.00001 -0.00000 2.10046 A70 2.10624 0.00000 0.00000 0.00002 0.00002 2.10626 A71 2.07880 0.00000 -0.00004 0.00005 0.00001 2.07881 A72 2.09815 -0.00001 0.00004 -0.00007 -0.00003 2.09812 A73 3.14167 -0.00001 -0.00023 0.00007 -0.00016 3.14151 A74 3.14028 0.00007 -0.00007 0.00209 0.00203 3.14231 D1 -0.00704 0.00002 -0.00003 0.00076 0.00073 -0.00631 D2 3.08056 0.00002 -0.00005 0.00075 0.00070 3.08127 D3 0.00121 -0.00002 0.00003 -0.00077 -0.00075 0.00047 D4 3.13376 -0.00000 -0.00004 -0.00007 -0.00011 3.13364 D5 -2.88837 0.00002 0.00117 0.00049 0.00166 -2.88671 D6 -0.78810 0.00001 0.00134 0.00060 0.00195 -0.78615 D7 1.28866 0.00002 0.00116 0.00067 0.00183 1.29049 D8 0.00339 -0.00008 0.00002 -0.00131 -0.00129 0.00211 D9 3.13644 0.00000 -0.00002 0.00012 0.00010 3.13654 D10 -0.00510 0.00004 -0.00002 0.00070 0.00068 -0.00442 D11 3.13802 0.00003 -0.00004 0.00053 0.00049 3.13851 D12 -0.00296 -0.00005 -0.00000 -0.00080 -0.00080 -0.00376 D13 -3.11356 -0.00004 0.00008 -0.00057 -0.00049 -3.11405 D14 -0.00031 0.00008 -0.00001 0.00133 0.00131 0.00101 D15 -3.13352 -0.00000 0.00003 -0.00007 -0.00005 -3.13356 D16 0.00536 0.00000 0.00001 0.00005 0.00007 0.00543 D17 -3.13767 0.00002 0.00003 0.00021 0.00024 -3.13743 D18 3.11269 -0.00001 -0.00008 -0.00020 -0.00028 3.11241 D19 -0.03035 0.00000 -0.00006 -0.00004 -0.00010 -0.03045 D20 1.78336 -0.00001 -0.00003 -0.00027 -0.00030 1.78306 D21 -0.33290 -0.00001 -0.00003 -0.00034 -0.00037 -0.33327 D22 -2.40993 -0.00000 -0.00015 -0.00012 -0.00026 -2.41019 D23 -1.32059 0.00000 0.00007 0.00001 0.00008 -1.32052 D24 2.84633 0.00000 0.00007 -0.00006 0.00001 2.84634 D25 0.76930 0.00001 -0.00004 0.00016 0.00012 0.76942 D26 0.01112 -0.00002 0.00002 -0.00052 -0.00050 0.01062 D27 -3.07880 -0.00001 0.00004 -0.00051 -0.00047 -3.07927 D28 -0.01037 0.00000 -0.00000 -0.00008 -0.00008 -0.01045 D29 -3.14145 0.00000 -0.00003 0.00011 0.00008 -3.14137 D30 1.13893 0.00001 0.00023 0.00013 0.00036 1.13929 D31 -0.97495 0.00002 0.00022 -0.00014 0.00008 -0.97487 D32 -3.02419 -0.00001 0.00001 -0.00011 -0.00010 -3.02429 D33 -3.05251 0.00000 0.00029 0.00004 0.00034 -3.05217 D34 1.11680 0.00001 0.00028 -0.00023 0.00005 1.11685 D35 -0.93244 -0.00002 0.00007 -0.00020 -0.00013 -0.93257 D36 -0.96488 -0.00000 0.00028 -0.00003 0.00025 -0.96463 D37 -3.07876 0.00001 0.00027 -0.00030 -0.00003 -3.07879 D38 1.15519 -0.00002 0.00006 -0.00027 -0.00021 1.15498 D39 -0.04558 0.00000 -0.00085 0.00116 0.00031 -0.04527 D40 -3.13088 0.00000 -0.00078 0.00091 0.00013 -3.13075 D41 1.99737 0.00001 -0.00086 0.00137 0.00052 1.99789 D42 -1.08793 0.00001 -0.00078 0.00112 0.00034 -1.08759 D43 -2.18460 0.00003 -0.00057 0.00126 0.00069 -2.18391 D44 1.01329 0.00003 -0.00050 0.00100 0.00051 1.01380 D45 0.11138 0.00000 -0.00005 -0.00060 -0.00065 0.11073 D46 -3.02454 0.00000 -0.00008 -0.00047 -0.00055 -3.02509 D47 -1.93598 -0.00001 0.00010 -0.00052 -0.00042 -1.93640 D48 1.21129 -0.00001 0.00008 -0.00040 -0.00032 1.21097 D49 2.24805 -0.00001 -0.00023 -0.00044 -0.00067 2.24738 D50 -0.88787 -0.00001 -0.00025 -0.00031 -0.00057 -0.88844 D51 -3.10957 -0.00001 0.00003 -0.00032 -0.00030 -3.10986 D52 -0.02909 0.00000 -0.00037 0.00029 -0.00008 -0.02916 D53 -0.02217 -0.00000 -0.00005 -0.00008 -0.00013 -0.02230 D54 3.05831 0.00001 -0.00045 0.00054 0.00009 3.05840 D55 0.05564 0.00001 -0.00005 0.00039 0.00035 0.05599 D56 -3.12632 0.00001 -0.00011 0.00072 0.00061 -3.12571 D57 -3.03061 0.00001 0.00002 0.00014 0.00016 -3.03044 D58 0.07061 0.00001 -0.00004 0.00047 0.00043 0.07104 D59 3.14049 -0.00001 0.00002 -0.00007 -0.00005 3.14044 D60 -0.05548 -0.00000 0.00010 -0.00030 -0.00021 -0.05568 D61 0.05768 -0.00002 0.00040 -0.00066 -0.00026 0.05742 D62 -3.13829 -0.00001 0.00048 -0.00090 -0.00042 -3.13871 D63 -3.11020 0.00001 0.00002 0.00008 0.00010 -3.11010 D64 0.08796 0.00001 0.00008 0.00009 0.00017 0.08813 D65 0.08653 0.00001 -0.00006 0.00033 0.00026 0.08679 D66 -2.99849 0.00001 -0.00000 0.00033 0.00033 -2.99816 D67 -0.03824 0.00000 -0.00002 0.00005 0.00002 -0.03822 D68 3.04405 0.00000 -0.00009 0.00004 -0.00005 3.04400 D69 3.06037 -0.00001 0.00001 -0.00013 -0.00011 3.06025 D70 -0.03998 -0.00001 0.00008 -0.00046 -0.00038 -0.04036 D71 0.07750 -0.00000 -0.00010 -0.00007 -0.00017 0.07733 D72 -3.12268 -0.00001 -0.00013 -0.00008 -0.00020 -3.12288 D73 -3.06968 -0.00000 -0.00008 -0.00019 -0.00027 -3.06995 D74 0.01333 -0.00001 -0.00010 -0.00020 -0.00030 0.01302 D75 0.00489 0.00002 -0.00002 0.00067 0.00065 0.00554 D76 3.13535 0.00001 0.00001 0.00047 0.00048 3.13582 D77 -3.12678 -0.00000 0.00005 -0.00010 -0.00005 -3.12683 D78 0.00368 -0.00001 0.00008 -0.00030 -0.00022 0.00346 D79 -3.06236 -0.00002 -0.00050 -0.00105 -0.00155 -3.06391 D80 0.07887 -0.00002 -0.00046 -0.00108 -0.00154 0.07733 D81 0.09097 -0.00001 -0.00053 -0.00084 -0.00137 0.08960 D82 -3.05098 -0.00001 -0.00049 -0.00088 -0.00136 -3.05234 D83 -3.13880 -0.00000 0.00004 -0.00007 -0.00003 -3.13884 D84 0.00945 -0.00000 0.00001 -0.00015 -0.00014 0.00932 D85 0.00315 -0.00000 -0.00000 -0.00004 -0.00004 0.00311 D86 -3.13178 -0.00000 -0.00003 -0.00012 -0.00015 -3.13193 D87 3.13912 0.00000 -0.00003 0.00005 0.00002 3.13914 D88 -0.00119 0.00000 -0.00005 0.00007 0.00003 -0.00116 D89 -0.00283 0.00000 0.00001 0.00002 0.00003 -0.00280 D90 3.14005 0.00000 -0.00001 0.00004 0.00004 3.14009 D91 -0.00119 0.00000 0.00000 0.00005 0.00005 -0.00114 D92 -3.14056 -0.00000 -0.00001 -0.00002 -0.00003 -3.14059 D93 3.13389 0.00000 0.00003 0.00013 0.00015 3.13404 D94 -0.00549 0.00000 0.00001 0.00006 0.00007 -0.00542 D95 -0.00113 -0.00000 -0.00001 -0.00004 -0.00004 -0.00118 D96 3.14133 -0.00000 -0.00002 -0.00008 -0.00011 3.14122 D97 3.13825 0.00000 0.00000 0.00003 0.00004 3.13829 D98 -0.00247 -0.00000 -0.00001 -0.00001 -0.00003 -0.00250 D99 0.00145 0.00000 0.00001 0.00002 0.00003 0.00148 D100 -3.14101 0.00000 0.00001 0.00002 0.00003 -3.14098 D101 -3.14101 0.00000 0.00003 0.00006 0.00009 -3.14092 D102 -0.00029 0.00000 0.00002 0.00007 0.00009 -0.00020 D103 0.00055 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D104 3.14084 -0.00000 0.00000 -0.00003 -0.00003 3.14081 D105 -3.14017 -0.00000 -0.00001 -0.00001 -0.00002 -3.14019 D106 0.00012 -0.00000 0.00000 -0.00003 -0.00003 0.00009 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.009041 0.000006 NO RMS Displacement 0.001673 0.000004 NO Predicted change in Energy=-5.045507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182606 5.351957 7.720895 2 9 0 -0.341301 7.434587 1.438682 3 9 0 2.945387 10.164167 4.811872 4 8 0 2.706547 5.928656 5.036743 5 1 0 1.759050 5.742382 4.985928 6 7 0 5.186279 6.070328 1.643634 7 7 0 4.921808 8.136939 2.527826 8 7 0 4.747575 7.187674 3.475137 9 7 0 1.873024 7.724313 8.747897 10 7 0 -0.085307 9.149705 15.956722 11 6 0 5.182472 7.416222 1.452119 12 6 0 4.904799 5.965834 2.929560 13 6 0 4.403877 7.543498 4.829182 14 6 0 2.900164 7.320823 5.131190 15 6 0 2.007472 8.106029 4.112373 16 6 0 1.192353 7.406890 3.216274 17 6 0 0.438216 8.121334 2.296518 18 6 0 0.419985 9.518162 2.283399 19 6 0 1.256947 10.199612 3.147484 20 6 0 2.044090 9.498568 4.019936 21 6 0 2.547379 7.842341 6.468532 22 6 0 2.192169 7.120514 7.592919 23 6 0 1.754605 5.500223 9.345366 24 6 0 1.634977 6.845087 9.729564 25 6 0 1.268632 7.317222 11.074224 26 6 0 1.103021 6.428332 12.145414 27 6 0 0.754454 6.895242 13.403100 28 6 0 0.566906 8.269315 13.606972 29 6 0 0.732749 9.167618 12.542914 30 6 0 1.080838 8.690204 11.290038 31 6 0 0.206837 8.754885 14.902814 32 1 0 5.383259 7.879861 0.495625 33 1 0 4.806720 5.054377 3.501010 34 1 0 1.169207 6.324395 3.176409 35 1 0 -0.292733 10.020708 1.629852 36 1 0 2.559894 8.919886 6.595866 37 1 0 1.600009 4.617712 9.951291 38 1 0 1.250368 5.362308 12.010566 39 1 0 0.628704 6.202707 14.228010 40 1 0 0.587598 10.230363 12.703463 41 1 0 1.210552 9.376914 10.461231 42 1 0 4.661573 8.590994 4.969900 43 1 0 4.981239 6.927112 5.522548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083337 0.000000 3 F 5.674647 5.443467 0.000000 4 O 2.794955 4.950075 4.248196 0.000000 5 H 2.794974 4.456230 4.581471 0.966970 0.000000 6 N 6.816980 5.697135 5.640819 4.205036 4.798372 7 N 6.498256 5.420318 3.637685 4.009808 4.666820 8 N 5.289177 5.486781 3.727499 2.861736 3.647278 9 N 2.603583 7.642761 4.753434 4.206163 4.253640 10 N 9.348537 14.621239 11.594047 11.722438 11.634854 11 C 7.249686 5.523820 4.883000 4.603541 5.197053 12 C 5.544734 5.648142 5.000839 3.045310 3.764879 13 C 4.254281 5.833015 2.999233 2.351963 3.203701 14 C 3.331350 4.914739 2.861575 1.408736 1.953131 15 C 4.542798 3.621629 2.367470 2.466601 2.532121 16 C 5.049254 2.347913 3.636157 2.791427 2.494676 17 C 6.335315 1.347276 4.097081 4.178755 3.825825 18 C 7.073221 2.373687 3.631549 5.068907 4.832522 19 C 6.728499 3.622121 2.371134 4.889960 4.847565 20 C 5.559736 4.075902 1.372050 3.770546 3.888872 21 C 2.811314 5.814647 2.879897 2.395318 2.688756 22 C 1.773207 6.662713 4.191108 2.866906 2.980478 23 C 1.686438 8.405370 6.612329 4.433281 4.366161 24 C 2.562047 8.543530 6.075949 4.900069 4.871698 25 C 3.992796 9.769817 7.080512 6.359787 6.307771 26 C 4.679792 10.850471 8.433956 7.304395 7.222129 27 C 6.058779 12.026590 9.449617 8.645282 8.554946 28 C 6.765158 12.230654 9.305989 9.138138 9.062505 29 C 6.317690 11.289860 8.102955 8.410075 8.360238 30 C 5.009647 10.032362 6.900417 7.026577 6.992241 31 C 8.189233 13.539812 10.550491 10.562930 10.479942 32 H 8.296927 5.818781 5.458137 5.620831 6.153578 33 H 4.978148 6.034957 5.594003 2.744734 3.459280 34 H 4.756572 2.556141 4.535791 2.445581 1.990229 35 H 8.063830 2.593632 4.542164 6.111258 5.811810 36 H 3.760074 6.100786 2.208953 3.376364 3.650998 37 H 2.419339 9.174311 7.680288 5.205361 5.093625 38 H 4.389812 10.890017 8.817717 7.146706 7.053280 39 H 6.743955 12.885082 10.474915 9.427191 9.322321 40 H 7.153242 11.643647 8.236551 9.042855 9.004145 41 H 4.965341 9.358807 5.961936 6.599512 6.594666 42 H 4.919819 6.231816 2.333482 3.303732 4.066877 43 H 3.891811 6.727921 3.889508 2.531234 3.474773 6 7 8 9 10 6 N 0.000000 7 N 2.263321 0.000000 8 N 2.189823 1.352353 0.000000 9 N 8.011484 6.939353 6.029347 0.000000 10 N 15.560741 14.367747 13.527611 7.604864 0.000000 11 C 1.359457 1.320805 2.081819 8.017215 15.528618 12 C 1.320513 2.208026 1.347319 6.792419 14.308918 13 C 3.595844 2.432419 1.441588 4.668430 12.105983 14 C 4.353516 3.395673 2.484586 3.781321 11.377609 15 C 4.510384 3.317393 2.959325 4.653156 12.073010 16 C 4.495669 3.862093 3.571367 5.582376 12.922416 17 C 5.213155 4.489581 4.564146 6.620920 13.708858 18 C 5.917298 4.715286 5.057612 6.864324 13.687616 19 C 5.895099 4.250858 4.622078 6.153964 12.922095 20 C 5.222355 3.515919 3.598037 5.052806 12.130247 21 C 5.777842 4.610191 3.772249 2.379956 9.933076 22 C 6.742520 5.842878 4.846725 1.341790 8.902679 23 C 8.450922 7.966323 6.801834 2.305986 7.772645 24 C 8.865340 8.021045 6.994533 1.339170 6.859164 25 C 10.287795 9.330517 8.358585 2.437788 5.387943 26 C 11.273356 10.488112 9.435734 3.716934 4.831569 27 C 12.593911 11.712397 10.704905 4.858959 3.508388 28 C 13.011364 11.905048 11.013720 5.060986 2.592642 29 C 12.174622 10.904701 10.112546 4.217287 3.510502 30 C 10.806087 9.583085 8.762148 2.832488 4.832077 31 C 14.415531 13.257192 12.396220 6.459200 1.162735 32 H 2.152007 2.099730 3.124213 8.969165 16.448806 33 H 2.150829 3.234582 2.134274 6.577610 13.994584 34 H 4.307066 4.217581 3.693129 5.787625 13.148862 35 H 6.754648 5.616616 6.069255 7.786558 14.354820 36 H 6.288281 4.768710 4.186341 2.555860 9.730135 37 H 9.164529 8.861554 7.645420 3.342703 7.710022 38 H 11.111524 10.540418 9.402976 4.075755 5.630324 39 H 13.384899 12.612149 11.556796 5.821963 3.490423 40 H 12.679652 11.256616 10.570022 4.855833 3.493467 41 H 10.222032 8.845896 8.130732 2.470925 5.650778 42 H 4.206319 2.497521 2.052077 4.774977 11.981456 43 H 3.977700 3.230415 2.077110 4.549660 11.810240 11 12 13 14 15 11 C 0.000000 12 C 2.088914 0.000000 13 C 3.467991 2.519625 0.000000 14 C 4.330542 3.271350 1.549821 0.000000 15 C 4.199215 3.791303 2.563789 1.565706 0.000000 16 C 4.362726 3.992631 3.596390 2.567281 1.398645 17 C 4.870129 4.999728 4.740754 3.838928 2.400027 18 C 5.271666 5.757613 5.123641 4.369153 2.803458 19 C 5.102084 5.592780 4.448170 3.862988 2.424333 20 C 4.558431 4.674696 3.169507 2.590429 1.396084 21 C 5.682402 4.647906 2.494666 1.478148 2.431566 22 C 6.836577 5.517116 3.564943 2.569337 3.622093 23 C 8.816160 7.162617 5.620457 4.731402 5.851357 24 C 9.023692 7.596372 5.671713 4.792918 5.769017 25 C 10.388111 9.021281 6.991531 6.162918 7.045244 26 C 11.487577 9.979949 8.103487 7.295588 8.256055 27 C 12.755576 11.304168 9.340803 8.556266 9.452707 28 C 13.029646 11.752892 9.607224 8.842093 9.604650 29 C 12.077796 10.957828 8.695781 7.939898 8.592200 30 C 10.734575 9.588663 7.355283 6.566321 7.260771 31 C 14.403825 13.160869 10.980013 10.236952 10.958874 32 H 1.081737 3.133123 4.455563 5.288359 4.952570 33 H 3.149199 1.080245 2.849920 3.380712 4.185944 34 H 4.502395 3.760870 3.831575 2.794683 2.180123 35 H 6.065707 6.719046 6.199228 5.453746 3.888425 36 H 5.966327 5.259924 2.901015 2.195009 2.671193 37 H 9.638549 7.876787 6.531302 5.677199 6.813761 38 H 11.452546 9.807333 8.140914 7.340533 8.395395 39 H 13.617372 12.082883 10.217026 9.442555 10.385073 40 H 12.474975 11.504504 9.153553 8.435206 8.963017 41 H 10.039152 9.055882 6.728946 5.957486 6.523667 42 H 3.745158 3.333709 1.087868 2.177593 2.831042 43 H 4.104646 2.766494 1.092719 2.153843 3.495959 16 17 18 19 20 16 C 0.000000 17 C 1.387481 0.000000 18 C 2.433983 1.397008 0.000000 19 C 2.794315 2.390335 1.382578 0.000000 20 C 2.397174 2.728694 2.377742 1.368294 0.000000 21 C 3.550055 4.683172 4.984928 4.272154 2.998668 22 C 4.498519 5.668320 6.089364 5.487931 4.294564 23 C 6.443390 7.634747 8.233858 7.793950 6.665641 24 C 6.552441 7.636178 8.004180 7.397264 6.309373 25 C 7.858831 8.853491 9.101809 8.434543 7.424458 26 C 8.983045 10.015437 10.357264 9.757510 8.737011 27 C 10.209063 11.178527 11.429756 10.786521 9.822639 28 C 10.445169 11.312154 11.393178 10.658475 9.777750 29 C 9.502505 10.303887 10.270265 9.466462 8.629617 30 C 8.175879 9.034378 9.068726 8.283147 7.378055 31 C 11.805234 12.624327 12.644274 11.890238 11.061899 32 H 5.018896 5.268299 5.523971 5.425868 5.117718 33 H 4.321925 5.471823 6.375844 6.260935 5.258540 34 H 1.083476 2.130151 3.399845 3.876318 3.398872 35 H 3.399155 2.141577 1.089791 2.176401 3.383175 36 H 3.947273 4.860411 4.851238 3.902141 2.690045 37 H 7.301106 8.498275 9.176243 8.807218 7.694214 38 H 9.029023 10.130871 10.610298 10.097216 9.032652 39 H 11.091712 12.086269 12.397965 11.796101 10.819925 40 H 9.916879 10.619549 10.445720 9.579443 8.835187 41 H 7.508044 8.296717 8.217170 7.360019 6.496142 42 H 4.063594 5.020388 5.105682 4.183339 2.928710 43 H 4.461473 5.698464 6.165279 5.497321 4.182951 21 22 23 24 25 21 C 0.000000 22 C 1.382555 0.000000 23 C 3.793440 2.426494 0.000000 24 C 3.530060 2.225213 1.403773 0.000000 25 C 4.808674 3.607089 2.554721 1.471472 0.000000 26 C 6.025993 4.731867 3.020963 2.508584 1.401785 27 C 7.224944 5.989655 4.405858 3.777924 2.422006 28 C 7.420371 6.334828 5.219174 4.266555 2.795302 29 C 6.476678 5.551845 4.971748 3.758071 2.422434 30 C 5.110435 4.167454 3.796273 2.479235 1.402470 31 C 8.800454 7.749018 6.623718 5.696440 4.225209 32 H 6.612052 7.818647 9.856354 10.019281 11.364570 33 H 4.656560 5.277170 6.608380 7.215364 8.659798 34 H 3.878349 4.602806 6.251239 6.590289 7.960595 35 H 6.018666 7.081245 9.173632 8.911003 9.947002 36 H 1.085115 2.089756 4.461204 3.870443 4.928649 37 H 4.839975 3.489496 1.081605 2.238657 2.942472 38 H 6.208619 4.847048 2.715983 2.747641 2.167662 39 H 8.159609 6.878315 5.059777 4.654165 3.405586 40 H 6.958287 6.193825 5.917173 4.626140 3.406555 41 H 4.481481 3.779170 4.070612 2.669386 2.149760 42 H 2.697442 3.891080 6.094919 5.904479 7.099107 43 H 2.766984 3.478901 5.202030 5.376167 6.690047 26 27 28 29 30 26 C 0.000000 27 C 1.386102 0.000000 28 C 2.410972 1.401718 0.000000 29 C 2.792632 2.429832 1.402381 0.000000 30 C 2.418310 2.791674 2.410281 1.385203 0.000000 31 C 3.717425 2.450979 1.429907 2.452766 3.717554 32 H 12.495798 13.747662 13.973416 12.977778 11.648469 33 H 9.504255 10.856382 11.421134 10.736480 9.368586 34 H 8.969852 10.251005 10.627423 9.798256 8.451973 35 H 11.199569 12.225977 12.134981 10.994285 9.847647 36 H 6.255223 7.327840 7.317845 6.226332 4.927029 37 H 2.887822 4.221030 5.269298 5.307569 4.318214 38 H 1.084575 2.129547 3.386196 3.877075 3.409222 39 H 2.147810 1.084386 2.158790 3.411901 3.876047 40 H 3.877179 3.411798 2.159274 1.084561 2.147823 41 H 3.397378 3.875735 3.396578 2.146044 1.084121 42 H 8.296289 9.447753 9.563932 8.550947 7.264686 43 H 7.691015 8.942585 9.308370 8.506178 7.182309 31 32 33 34 35 31 C 0.000000 32 H 15.333888 0.000000 33 H 12.839541 4.165104 0.000000 34 H 12.014243 5.231090 3.866498 0.000000 35 H 13.342541 6.171433 7.360033 4.265189 0.000000 36 H 8.635363 6.801910 5.437694 4.512568 5.831860 37 H 6.601114 10.694120 7.216633 6.999814 10.100554 38 H 4.578606 12.490505 9.227947 8.886762 11.482207 39 H 2.673377 14.628637 11.569054 11.065480 13.196202 40 H 2.675660 13.324959 11.370003 10.313080 11.110527 41 H 4.595871 10.907151 8.947705 7.898621 8.981514 42 H 10.887347 4.587556 3.832280 4.533289 6.143708 43 H 10.682933 5.132183 2.761198 4.516550 7.248324 36 37 38 39 40 36 H 0.000000 37 H 5.539762 0.000000 38 H 6.609856 2.217495 0.000000 39 H 8.328396 4.663257 2.451488 0.000000 40 H 6.550576 6.332556 4.961585 4.306732 0.000000 41 H 4.119544 4.802262 4.303381 4.960117 2.478720 42 H 2.677497 7.069258 8.463552 10.376924 8.893414 43 H 3.314524 6.031567 7.646069 9.759835 9.043289 41 42 43 41 H 0.000000 42 H 6.533141 0.000000 43 H 6.679086 1.782165 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150245 0.0583469 0.0551796 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4220215923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001652 -0.001160 0.000748 Rot= 1.000000 0.000022 -0.000016 -0.000070 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2168 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3039 2930. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54425692 A.U. after 8 cycles NFock= 8 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 -0.000027852 0.000031864 0.000031704 2 9 -0.000007460 -0.000013834 -0.000030484 3 9 -0.000014114 -0.000004953 -0.000013750 4 8 0.000026121 0.000068420 -0.000017895 5 1 -0.000019045 0.000004795 -0.000017686 6 7 0.000030869 0.000046449 -0.000027462 7 7 0.000019720 -0.000047432 -0.000015728 8 7 0.000012117 -0.000023096 0.000000476 9 7 -0.000005596 0.000006946 0.000013169 10 7 -0.000029335 -0.000007160 -0.000015395 11 6 -0.000022034 0.000028508 -0.000074426 12 6 -0.000036048 0.000014270 0.000084590 13 6 -0.000033887 -0.000014629 0.000021316 14 6 -0.000034462 -0.000057382 0.000032853 15 6 0.000027145 0.000002218 0.000016039 16 6 0.000010368 0.000001510 0.000005383 17 6 -0.000006009 0.000053513 0.000030006 18 6 0.000005772 -0.000065805 -0.000004256 19 6 -0.000019943 0.000057283 -0.000006989 20 6 0.000035759 -0.000032702 0.000015651 21 6 0.000009122 -0.000000225 -0.000037955 22 6 0.000007750 -0.000046159 0.000010257 23 6 0.000040402 -0.000012446 -0.000033557 24 6 -0.000034826 0.000026279 0.000030886 25 6 0.000003591 0.000018986 -0.000012027 26 6 0.000005394 0.000005708 -0.000028213 27 6 -0.000007544 0.000030935 0.000010523 28 6 -0.000020434 -0.000022800 -0.000029181 29 6 -0.000009525 -0.000002071 0.000027147 30 6 0.000024307 -0.000042583 -0.000021296 31 6 0.000061040 0.000019938 0.000045900 32 1 0.000004560 0.000002125 -0.000014580 33 1 -0.000004411 -0.000005552 0.000008572 34 1 -0.000012546 -0.000010504 0.000006428 35 1 -0.000009005 0.000002139 -0.000000562 36 1 0.000002811 0.000003705 0.000011120 37 1 0.000005317 -0.000011891 -0.000000624 38 1 -0.000001681 -0.000006853 -0.000002102 39 1 0.000000143 -0.000000677 0.000003442 40 1 0.000000826 -0.000000674 0.000002807 41 1 0.000001720 0.000005092 -0.000004733 42 1 0.000005115 0.000005918 -0.000003142 43 1 0.000015788 -0.000007172 0.000003774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084590 RMS 0.000025442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080290 RMS 0.000016559 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= -4.25D-07 DEPred=-5.05D-07 R= 8.42D-01 Trust test= 8.42D-01 RLast= 6.06D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00431 0.00888 0.01137 0.01179 Eigenvalues --- 0.01299 0.01460 0.01556 0.01683 0.01712 Eigenvalues --- 0.01785 0.01826 0.01922 0.02017 0.02039 Eigenvalues --- 0.02060 0.02067 0.02114 0.02126 0.02134 Eigenvalues --- 0.02139 0.02171 0.02172 0.02189 0.02203 Eigenvalues --- 0.02206 0.02244 0.02285 0.02303 0.02338 Eigenvalues --- 0.02412 0.02453 0.02505 0.02515 0.03443 Eigenvalues --- 0.04423 0.05466 0.06349 0.06895 0.07507 Eigenvalues --- 0.07904 0.08409 0.09404 0.12068 0.12924 Eigenvalues --- 0.15811 0.15870 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16007 0.16021 0.16055 Eigenvalues --- 0.16307 0.17596 0.20196 0.22033 0.22213 Eigenvalues --- 0.22903 0.23062 0.23461 0.23566 0.23705 Eigenvalues --- 0.23848 0.24019 0.24644 0.24864 0.24943 Eigenvalues --- 0.24999 0.25124 0.25223 0.25607 0.25843 Eigenvalues --- 0.27377 0.27881 0.29871 0.32345 0.33771 Eigenvalues --- 0.34273 0.34448 0.34951 0.35093 0.35299 Eigenvalues --- 0.35350 0.35368 0.35441 0.35515 0.35644 Eigenvalues --- 0.35789 0.35843 0.35947 0.36167 0.37535 Eigenvalues --- 0.39764 0.41043 0.41580 0.42348 0.42472 Eigenvalues --- 0.43457 0.43971 0.44359 0.45355 0.45859 Eigenvalues --- 0.46398 0.46600 0.46663 0.46867 0.48111 Eigenvalues --- 0.48821 0.49610 0.51444 0.51951 0.52666 Eigenvalues --- 0.53638 0.53882 0.54154 0.55787 0.56750 Eigenvalues --- 0.59757 0.65935 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.45881909D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39406 -0.04882 -0.24124 -0.11072 -0.00003 RFO-DIIS coefs: 0.01190 -0.00515 Iteration 1 RMS(Cart)= 0.00165135 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35088 -0.00003 0.00012 -0.00018 -0.00006 3.35081 R2 3.18691 -0.00003 0.00001 -0.00015 -0.00014 3.18676 R3 2.54598 0.00003 -0.00008 0.00011 0.00003 2.54602 R4 2.59280 -0.00002 -0.00011 0.00013 0.00001 2.59281 R5 1.82731 0.00002 -0.00012 0.00007 -0.00005 1.82726 R6 2.66213 -0.00007 0.00038 -0.00033 0.00005 2.66217 R7 2.56900 -0.00001 0.00007 -0.00004 0.00002 2.56903 R8 2.49541 0.00008 -0.00009 0.00017 0.00008 2.49549 R9 2.55558 0.00004 -0.00003 0.00008 0.00005 2.55562 R10 2.49596 0.00001 -0.00004 0.00003 -0.00001 2.49595 R11 2.54606 -0.00005 0.00004 -0.00011 -0.00007 2.54600 R12 2.72421 0.00003 -0.00003 0.00009 0.00006 2.72427 R13 2.53562 0.00001 -0.00007 0.00008 0.00002 2.53563 R14 2.53066 -0.00001 0.00011 -0.00011 -0.00000 2.53066 R15 2.19725 -0.00001 0.00002 -0.00002 0.00001 2.19726 R16 2.04419 0.00001 -0.00004 0.00006 0.00002 2.04420 R17 2.04137 0.00001 -0.00004 0.00004 0.00000 2.04137 R18 2.92874 0.00000 -0.00008 0.00008 0.00000 2.92874 R19 2.05577 0.00001 -0.00003 0.00002 -0.00000 2.05577 R20 2.06494 0.00002 -0.00006 0.00006 0.00000 2.06494 R21 2.95876 -0.00003 -0.00010 -0.00015 -0.00025 2.95851 R22 2.79329 -0.00000 0.00002 -0.00002 0.00000 2.79330 R23 2.64306 0.00000 -0.00005 0.00003 -0.00002 2.64303 R24 2.63822 -0.00001 0.00016 -0.00010 0.00007 2.63828 R25 2.62196 0.00000 0.00001 -0.00001 0.00000 2.62196 R26 2.04747 0.00001 -0.00000 0.00003 0.00002 2.04750 R27 2.63996 -0.00004 0.00015 -0.00018 -0.00003 2.63993 R28 2.61269 0.00002 -0.00007 0.00015 0.00008 2.61277 R29 2.05941 0.00001 -0.00002 0.00003 0.00001 2.05942 R30 2.58570 0.00004 -0.00014 0.00017 0.00003 2.58573 R31 2.61265 0.00002 -0.00001 -0.00001 -0.00002 2.61263 R32 2.05057 0.00001 -0.00001 0.00002 0.00001 2.05058 R33 2.65275 0.00002 -0.00008 0.00015 0.00007 2.65281 R34 2.04394 0.00001 -0.00002 0.00003 0.00001 2.04395 R35 2.78068 -0.00003 0.00007 -0.00010 -0.00003 2.78065 R36 2.64899 -0.00001 0.00004 -0.00005 -0.00001 2.64898 R37 2.65028 -0.00003 0.00005 -0.00008 -0.00003 2.65025 R38 2.61935 0.00002 -0.00001 0.00005 0.00004 2.61940 R39 2.04955 0.00001 -0.00005 0.00004 -0.00002 2.04953 R40 2.64886 -0.00002 0.00003 -0.00006 -0.00003 2.64884 R41 2.04919 0.00000 -0.00003 0.00002 -0.00001 2.04918 R42 2.65012 -0.00001 0.00004 -0.00004 -0.00000 2.65011 R43 2.70213 0.00002 -0.00008 0.00009 0.00001 2.70214 R44 2.61765 0.00003 -0.00004 0.00007 0.00003 2.61768 R45 2.04952 -0.00000 -0.00002 0.00001 -0.00002 2.04951 R46 2.04869 0.00001 -0.00003 0.00003 0.00000 2.04870 A1 1.55400 0.00001 -0.00002 0.00004 0.00002 1.55401 A2 1.90558 -0.00001 0.00006 -0.00009 -0.00003 1.90555 A3 1.78742 0.00004 -0.00017 0.00025 0.00007 1.78749 A4 1.78535 0.00005 -0.00018 0.00030 0.00012 1.78547 A5 1.91545 -0.00002 0.00007 -0.00012 -0.00005 1.91540 A6 2.11228 0.00003 -0.00011 0.00019 0.00008 2.11236 A7 2.25494 -0.00001 0.00004 -0.00007 -0.00003 2.25491 A8 1.95824 0.00000 0.00004 -0.00002 0.00002 1.95826 A9 2.01091 -0.00006 0.00022 -0.00035 -0.00013 2.01077 A10 2.15122 0.00002 -0.00011 0.00015 0.00004 2.15126 A11 2.12104 0.00003 -0.00011 0.00020 0.00009 2.12113 A12 1.92564 -0.00001 0.00007 -0.00007 -0.00001 1.92563 A13 2.21588 0.00001 0.00004 0.00004 0.00008 2.21596 A14 2.14167 0.00000 -0.00010 0.00003 -0.00007 2.14159 A15 1.95939 0.00001 -0.00004 0.00003 -0.00001 1.95939 A16 1.87831 -0.00001 0.00003 -0.00009 -0.00007 1.87824 A17 1.90794 -0.00001 0.00008 -0.00005 0.00003 1.90797 A18 1.92088 -0.00000 0.00011 -0.00004 0.00007 1.92095 A19 1.88384 0.00001 -0.00005 0.00010 0.00005 1.88389 A20 1.91337 -0.00000 -0.00012 0.00005 -0.00007 1.91330 A21 1.83618 0.00000 -0.00010 0.00006 -0.00004 1.83613 A22 1.95370 -0.00003 0.00017 -0.00022 -0.00005 1.95365 A23 1.95684 0.00002 -0.00032 0.00021 -0.00011 1.95673 A24 1.93300 0.00001 0.00017 -0.00002 0.00015 1.93315 A25 1.93604 -0.00001 0.00004 0.00001 0.00005 1.93609 A26 1.85012 0.00000 0.00004 -0.00003 0.00001 1.85013 A27 2.09266 -0.00004 0.00018 -0.00013 0.00005 2.09271 A28 2.12746 0.00004 -0.00009 0.00017 0.00008 2.12754 A29 2.06175 -0.00000 -0.00009 -0.00002 -0.00011 2.06164 A30 2.07611 0.00000 0.00016 -0.00010 0.00006 2.07617 A31 2.13582 -0.00000 -0.00002 0.00008 0.00005 2.13588 A32 2.06969 -0.00000 -0.00013 0.00003 -0.00010 2.06959 A33 2.06472 0.00000 -0.00005 0.00002 -0.00003 2.06470 A34 2.08994 -0.00000 0.00014 -0.00008 0.00006 2.09000 A35 2.12724 0.00000 -0.00011 0.00008 -0.00003 2.12721 A36 2.07037 0.00001 -0.00012 0.00021 0.00010 2.07046 A37 2.06604 -0.00001 0.00000 -0.00011 -0.00011 2.06593 A38 2.14530 -0.00001 0.00011 -0.00011 0.00001 2.14531 A39 2.08774 -0.00002 0.00023 -0.00041 -0.00018 2.08755 A40 2.05205 0.00001 0.00005 -0.00012 -0.00007 2.05198 A41 2.09137 -0.00001 0.00005 -0.00012 -0.00007 2.09130 A42 2.13907 0.00000 -0.00011 0.00026 0.00015 2.13922 A43 2.23054 0.00004 0.00004 0.00000 0.00004 2.23058 A44 2.04179 -0.00001 -0.00003 0.00002 -0.00001 2.04178 A45 2.01085 -0.00003 -0.00001 -0.00002 -0.00003 2.01081 A46 1.96645 -0.00000 -0.00003 0.00002 -0.00001 1.96644 A47 2.19052 0.00002 0.00002 0.00001 0.00002 2.19054 A48 2.12493 -0.00002 0.00002 -0.00002 -0.00001 2.12492 A49 1.94925 -0.00000 0.00006 -0.00001 0.00005 1.94931 A50 2.09921 -0.00001 -0.00005 -0.00002 -0.00007 2.09914 A51 2.23468 0.00001 -0.00001 0.00003 0.00002 2.23471 A52 1.99678 -0.00001 -0.00005 -0.00003 -0.00008 1.99671 A53 2.09840 -0.00001 0.00003 -0.00002 0.00001 2.09841 A54 2.18795 0.00002 0.00002 0.00005 0.00007 2.18802 A55 2.12264 0.00000 -0.00001 0.00002 0.00001 2.12265 A56 2.08067 -0.00000 0.00001 -0.00003 -0.00001 2.08066 A57 2.07987 0.00000 -0.00000 0.00000 0.00000 2.07987 A58 2.10537 -0.00000 0.00000 -0.00001 -0.00001 2.10536 A59 2.10855 -0.00000 0.00005 -0.00001 0.00004 2.10858 A60 2.06925 0.00000 -0.00005 0.00002 -0.00003 2.06922 A61 2.08958 0.00000 -0.00003 0.00003 -0.00000 2.08958 A62 2.09934 -0.00000 -0.00002 0.00001 -0.00001 2.09933 A63 2.09427 -0.00000 0.00006 -0.00004 0.00001 2.09428 A64 2.09641 -0.00001 0.00005 -0.00004 0.00001 2.09642 A65 2.09253 0.00001 -0.00004 0.00003 -0.00000 2.09253 A66 2.09425 0.00000 -0.00002 0.00001 -0.00001 2.09424 A67 2.08888 0.00000 -0.00004 0.00003 -0.00002 2.08886 A68 2.09385 -0.00000 0.00005 -0.00004 0.00001 2.09386 A69 2.10046 0.00000 -0.00001 0.00002 0.00000 2.10046 A70 2.10626 0.00000 0.00002 -0.00001 0.00001 2.10627 A71 2.07881 0.00000 0.00002 -0.00000 0.00002 2.07883 A72 2.09812 -0.00000 -0.00004 0.00001 -0.00003 2.09809 A73 3.14151 -0.00000 -0.00024 0.00019 -0.00005 3.14146 A74 3.14231 -0.00006 0.00033 -0.00210 -0.00177 3.14053 D1 -0.00631 -0.00001 -0.00009 0.00008 -0.00002 -0.00633 D2 3.08127 -0.00000 -0.00004 0.00021 0.00017 3.08144 D3 0.00047 0.00001 0.00003 0.00006 0.00009 0.00055 D4 3.13364 0.00000 0.00009 0.00005 0.00014 3.13378 D5 -2.88671 0.00001 0.00186 -0.00011 0.00174 -2.88497 D6 -0.78615 0.00001 0.00210 -0.00023 0.00187 -0.78428 D7 1.29049 0.00001 0.00205 -0.00028 0.00177 1.29226 D8 0.00211 0.00002 -0.00003 0.00004 0.00001 0.00212 D9 3.13654 -0.00000 0.00007 -0.00006 0.00001 3.13655 D10 -0.00442 -0.00001 0.00002 -0.00010 -0.00009 -0.00451 D11 3.13851 -0.00001 0.00015 -0.00009 0.00006 3.13857 D12 -0.00376 0.00000 -0.00002 -0.00010 -0.00012 -0.00388 D13 -3.11405 0.00001 0.00010 -0.00005 0.00005 -3.11400 D14 0.00101 -0.00001 0.00003 0.00004 0.00006 0.00107 D15 -3.13356 0.00000 -0.00007 0.00014 0.00007 -3.13350 D16 0.00543 0.00000 -0.00000 0.00013 0.00013 0.00557 D17 -3.13743 -0.00000 -0.00012 0.00012 -0.00000 -3.13743 D18 3.11241 0.00000 -0.00013 0.00009 -0.00005 3.11237 D19 -0.03045 -0.00000 -0.00026 0.00008 -0.00018 -0.03063 D20 1.78306 -0.00000 -0.00006 -0.00016 -0.00022 1.78284 D21 -0.33327 -0.00000 -0.00019 -0.00006 -0.00026 -0.33353 D22 -2.41019 0.00000 -0.00010 -0.00004 -0.00015 -2.41034 D23 -1.32052 -0.00000 0.00008 -0.00010 -0.00002 -1.32054 D24 2.84634 -0.00000 -0.00005 -0.00001 -0.00006 2.84628 D25 0.76942 0.00001 0.00004 0.00001 0.00005 0.76947 D26 0.01062 0.00000 0.00013 -0.00020 -0.00006 0.01056 D27 -3.07927 -0.00000 0.00008 -0.00032 -0.00025 -3.07951 D28 -0.01045 0.00001 -0.00012 0.00025 0.00013 -0.01032 D29 -3.14137 0.00000 -0.00013 0.00013 0.00000 -3.14137 D30 1.13929 -0.00001 0.00044 0.00012 0.00056 1.13985 D31 -0.97487 0.00001 0.00021 0.00036 0.00057 -0.97430 D32 -3.02429 0.00001 0.00002 0.00041 0.00043 -3.02386 D33 -3.05217 -0.00002 0.00053 -0.00001 0.00052 -3.05165 D34 1.11685 0.00001 0.00029 0.00023 0.00052 1.11737 D35 -0.93257 0.00001 0.00010 0.00028 0.00038 -0.93218 D36 -0.96463 -0.00002 0.00041 0.00009 0.00050 -0.96413 D37 -3.07879 0.00001 0.00017 0.00033 0.00050 -3.07829 D38 1.15498 0.00001 -0.00001 0.00038 0.00036 1.15534 D39 -0.04527 0.00002 -0.00027 0.00064 0.00036 -0.04491 D40 -3.13075 0.00001 -0.00028 0.00034 0.00007 -3.13068 D41 1.99789 0.00000 -0.00018 0.00056 0.00038 1.99827 D42 -1.08759 0.00000 -0.00018 0.00027 0.00008 -1.08751 D43 -2.18391 0.00000 -0.00001 0.00053 0.00053 -2.18339 D44 1.01380 -0.00000 -0.00001 0.00024 0.00023 1.01403 D45 0.11073 0.00001 -0.00025 -0.00035 -0.00061 0.11013 D46 -3.02509 0.00001 -0.00028 -0.00026 -0.00054 -3.02562 D47 -1.93640 -0.00001 0.00005 -0.00056 -0.00052 -1.93691 D48 1.21097 -0.00001 0.00002 -0.00047 -0.00044 1.21052 D49 2.24738 -0.00001 -0.00021 -0.00052 -0.00073 2.24665 D50 -0.88844 -0.00001 -0.00024 -0.00043 -0.00066 -0.88910 D51 -3.10986 -0.00000 -0.00024 -0.00005 -0.00029 -3.11015 D52 -0.02916 0.00000 -0.00007 -0.00001 -0.00008 -0.02925 D53 -0.02230 0.00000 -0.00023 0.00023 0.00000 -0.02229 D54 3.05840 0.00000 -0.00007 0.00028 0.00021 3.05861 D55 0.05599 0.00000 0.00068 -0.00040 0.00027 0.05626 D56 -3.12571 0.00000 0.00042 0.00013 0.00055 -3.12516 D57 -3.03044 -0.00000 0.00066 -0.00069 -0.00002 -3.03047 D58 0.07104 0.00000 0.00041 -0.00015 0.00026 0.07130 D59 3.14044 -0.00001 0.00020 -0.00045 -0.00026 3.14019 D60 -0.05568 -0.00000 -0.00015 -0.00003 -0.00018 -0.05586 D61 0.05742 -0.00001 0.00004 -0.00050 -0.00046 0.05696 D62 -3.13871 -0.00001 -0.00031 -0.00007 -0.00039 -3.13910 D63 -3.11010 0.00001 0.00001 0.00019 0.00020 -3.10991 D64 0.08813 0.00001 0.00008 0.00023 0.00030 0.08843 D65 0.08679 0.00000 0.00037 -0.00024 0.00013 0.08692 D66 -2.99816 0.00000 0.00044 -0.00021 0.00023 -2.99793 D67 -0.03822 0.00000 -0.00020 0.00032 0.00012 -0.03810 D68 3.04400 0.00000 -0.00028 0.00028 0.00001 3.04401 D69 3.06025 -0.00000 -0.00045 0.00042 -0.00003 3.06022 D70 -0.04036 -0.00001 -0.00019 -0.00013 -0.00032 -0.04068 D71 0.07733 -0.00000 -0.00014 -0.00006 -0.00020 0.07713 D72 -3.12288 0.00000 -0.00008 0.00008 0.00001 -3.12288 D73 -3.06995 -0.00000 -0.00011 -0.00016 -0.00027 -3.07022 D74 0.01302 0.00000 -0.00005 -0.00001 -0.00006 0.01296 D75 0.00554 -0.00001 0.00004 -0.00019 -0.00015 0.00539 D76 3.13582 -0.00001 0.00006 -0.00006 -0.00001 3.13582 D77 -3.12683 -0.00000 -0.00002 -0.00018 -0.00020 -3.12703 D78 0.00346 0.00000 -0.00001 -0.00005 -0.00006 0.00340 D79 -3.06391 -0.00001 -0.00121 -0.00042 -0.00164 -3.06554 D80 0.07733 -0.00001 -0.00119 -0.00042 -0.00161 0.07572 D81 0.08960 -0.00001 -0.00122 -0.00056 -0.00178 0.08782 D82 -3.05234 -0.00001 -0.00121 -0.00055 -0.00176 -3.05411 D83 -3.13884 0.00000 -0.00000 -0.00001 -0.00001 -3.13885 D84 0.00932 -0.00000 -0.00010 -0.00005 -0.00015 0.00917 D85 0.00311 -0.00000 -0.00002 -0.00001 -0.00003 0.00307 D86 -3.13193 -0.00000 -0.00012 -0.00005 -0.00017 -3.13209 D87 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D88 -0.00116 0.00000 0.00001 0.00000 0.00002 -0.00115 D89 -0.00280 0.00000 0.00002 0.00000 0.00002 -0.00277 D90 3.14009 0.00000 0.00003 0.00001 0.00004 3.14012 D91 -0.00114 -0.00000 0.00001 -0.00002 -0.00000 -0.00114 D92 -3.14059 0.00000 -0.00003 0.00001 -0.00002 -3.14061 D93 3.13404 0.00000 0.00011 0.00002 0.00013 3.13417 D94 -0.00542 0.00000 0.00006 0.00005 0.00011 -0.00530 D95 -0.00118 0.00000 -0.00001 0.00006 0.00005 -0.00113 D96 3.14122 0.00000 -0.00004 0.00011 0.00007 3.14129 D97 3.13829 0.00000 0.00004 0.00003 0.00007 3.13835 D98 -0.00250 0.00000 0.00001 0.00007 0.00008 -0.00242 D99 0.00148 -0.00000 0.00001 -0.00007 -0.00006 0.00142 D100 -3.14098 -0.00000 0.00002 -0.00002 -0.00000 -3.14098 D101 -3.14092 -0.00000 0.00004 -0.00012 -0.00008 -3.14100 D102 -0.00020 -0.00000 0.00005 -0.00007 -0.00002 -0.00022 D103 0.00053 0.00000 -0.00002 0.00004 0.00002 0.00055 D104 3.14081 0.00000 -0.00003 0.00004 0.00001 3.14082 D105 -3.14019 -0.00000 -0.00002 -0.00001 -0.00004 -3.14023 D106 0.00009 -0.00000 -0.00004 -0.00001 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.009095 0.000006 NO RMS Displacement 0.001651 0.000004 NO Predicted change in Energy=-2.168006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182289 5.351935 7.720819 2 9 0 -0.342127 7.432846 1.440250 3 9 0 2.945596 10.163976 4.811104 4 8 0 2.707610 5.928491 5.037109 5 1 0 1.760240 5.742114 4.984853 6 7 0 5.186375 6.071723 1.642788 7 7 0 4.921728 8.137926 2.527655 8 7 0 4.747997 7.188366 3.474799 9 7 0 1.873578 7.724311 8.747964 10 7 0 -0.086681 9.149986 15.956216 11 6 0 5.182267 7.417677 1.451609 12 6 0 4.905224 5.966756 2.928792 13 6 0 4.404541 7.543667 4.829077 14 6 0 2.900909 7.320744 5.131306 15 6 0 2.007816 8.105441 4.112650 16 6 0 1.192329 7.405977 3.217159 17 6 0 0.437493 8.120029 2.297672 18 6 0 0.418785 9.516834 2.284411 19 6 0 1.256025 10.198795 3.147891 20 6 0 2.044001 9.497999 4.019811 21 6 0 2.548156 7.842239 6.468666 22 6 0 2.192651 7.120464 7.592981 23 6 0 1.754129 5.500233 9.345165 24 6 0 1.634902 6.845126 9.729515 25 6 0 1.268533 7.317322 11.074128 26 6 0 1.100377 6.428254 12.144766 27 6 0 0.751840 6.895271 13.402447 28 6 0 0.566907 8.269607 13.606834 29 6 0 0.735256 9.168083 12.543317 30 6 0 1.083298 8.690552 11.290456 31 6 0 0.206965 8.755289 14.902675 32 1 0 5.382719 7.881637 0.495192 33 1 0 4.807503 5.055144 3.500057 34 1 0 1.169194 6.323458 3.177596 35 1 0 -0.294611 10.018968 1.631278 36 1 0 2.560893 8.919781 6.596068 37 1 0 1.599196 4.617684 9.950959 38 1 0 1.245555 5.361992 12.009517 39 1 0 0.624098 6.202592 14.226921 40 1 0 0.592124 10.231033 12.704261 41 1 0 1.214942 9.377410 10.462072 42 1 0 4.662233 8.591125 4.970069 43 1 0 4.982143 6.927141 5.522121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.081554 0.000000 3 F 5.674928 5.443423 0.000000 4 O 2.794758 4.949887 4.248182 0.000000 5 H 2.795688 4.454518 4.581279 0.966942 0.000000 6 N 6.817997 5.697193 5.639668 4.205497 4.797545 7 N 6.498862 5.421047 3.636498 4.010147 4.666127 8 N 5.289992 5.487124 3.726744 2.862041 3.646725 9 N 2.603555 7.641792 4.753951 4.206070 4.254757 10 N 9.348539 14.619408 11.594671 11.722328 11.635958 11 C 7.250527 5.524427 4.881708 4.604065 5.196306 12 C 5.545800 5.647997 4.999990 3.045648 3.764143 13 C 4.254910 5.833291 2.999144 2.351945 3.203465 14 C 3.331396 4.914646 2.861555 1.408760 1.953112 15 C 4.542149 3.621649 2.367453 2.466465 2.531274 16 C 5.047976 2.347910 3.636092 2.791283 2.493132 17 C 6.333812 1.347294 4.097028 4.178611 3.824275 18 C 7.071835 2.373732 3.631493 5.068755 4.831190 19 C 6.727681 3.622237 2.371106 4.889964 4.846718 20 C 5.559355 4.075856 1.372058 3.770499 3.888252 21 C 2.811291 5.814320 2.880266 2.395248 2.689431 22 C 1.773173 6.661741 4.191507 2.866786 2.981470 23 C 1.686361 8.403390 6.612699 4.433043 4.367020 24 C 2.562052 8.542013 6.076467 4.899959 4.872799 25 C 3.992791 9.768274 7.081062 6.359669 6.308909 26 C 4.679776 10.847889 8.434634 7.304228 7.222920 27 C 6.058793 12.024139 9.450299 8.645147 8.555848 28 C 6.765164 12.229157 9.306538 9.138031 9.063709 29 C 6.317704 11.289371 8.103364 8.410011 8.361712 30 C 5.009636 10.031960 6.900806 7.026501 6.993724 31 C 8.189248 13.538362 10.551032 10.562831 10.481178 32 H 8.297700 5.819657 5.456716 5.621388 6.152802 33 H 4.979423 6.034481 5.593363 2.744961 3.458664 34 H 4.755112 2.556013 4.535805 2.445509 1.988334 35 H 8.062180 2.593603 4.542165 6.111058 5.810367 36 H 3.760043 6.100899 2.209551 3.376344 3.651661 37 H 2.419225 9.172025 7.680641 5.205066 5.094359 38 H 4.389819 10.886624 8.818522 7.146537 7.053744 39 H 6.743956 12.882006 10.475663 9.427024 9.323019 40 H 7.153246 11.643910 8.236823 9.042808 9.005785 41 H 4.965347 9.359437 5.962154 6.599493 6.596412 42 H 4.920274 6.232564 2.333661 3.303735 4.066773 43 H 3.892907 6.727947 3.889753 2.531015 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263233 0.000000 8 N 2.189824 1.352379 0.000000 9 N 8.011816 6.939347 6.029577 0.000000 10 N 15.561331 14.367834 13.528039 7.604871 0.000000 11 C 1.359470 1.320801 2.081939 8.017372 15.528887 12 C 1.320557 2.207977 1.347284 6.792838 14.309641 13 C 3.595875 2.432523 1.441621 4.668628 12.106385 14 C 4.353523 3.395658 2.484608 3.781335 11.377631 15 C 4.509930 3.317250 2.959135 4.652893 12.072615 16 C 4.495696 3.862588 3.571626 5.581688 12.921339 17 C 5.213091 4.490164 4.564436 6.620061 13.707348 18 C 5.916958 4.715617 5.057753 6.863460 13.686063 19 C 5.894550 4.250795 4.622059 6.153476 12.921147 20 C 5.221505 3.515343 3.597644 5.052767 12.130074 21 C 5.777891 4.610080 3.772280 2.379950 9.933084 22 C 6.742925 5.842997 4.847044 1.341799 8.902697 23 C 8.451835 7.966777 6.802517 2.305957 7.772726 24 C 8.866018 8.021306 6.995045 1.339169 6.859157 25 C 10.288400 9.330671 8.359013 2.437777 5.387954 26 C 11.274486 10.488781 9.436696 3.716970 4.831572 27 C 12.594955 11.712952 10.705764 4.858993 3.508361 28 C 13.011863 11.905041 11.014025 5.060963 2.592651 29 C 12.174622 10.904185 10.112339 4.217221 3.510525 30 C 10.806063 9.582568 8.761911 2.832389 4.832106 31 C 14.415986 13.257120 12.396474 6.459178 1.162739 32 H 2.152049 2.099787 3.124348 8.969230 16.448900 33 H 2.150913 3.234526 2.134201 6.578214 13.995594 34 H 4.307754 4.218557 3.693809 5.786843 13.147609 35 H 6.754413 5.617117 6.069496 7.785481 14.352777 36 H 6.288050 4.768315 4.186114 2.555818 9.730108 37 H 9.165576 8.862097 7.646176 3.342695 7.710192 38 H 11.113183 10.541620 9.404476 4.075867 5.630292 39 H 13.386258 12.613007 11.557960 5.822009 3.490387 40 H 12.679243 11.255660 10.569394 4.855725 3.493515 41 H 10.221526 8.844860 8.129968 2.470769 5.650802 42 H 4.206293 2.497621 2.052053 4.774983 11.981650 43 H 3.977773 3.230554 2.077160 4.550244 11.811196 11 12 13 14 15 11 C 0.000000 12 C 2.089018 0.000000 13 C 3.468144 2.519606 0.000000 14 C 4.330608 3.271335 1.549822 0.000000 15 C 4.198965 3.790840 2.563815 1.565575 0.000000 16 C 4.363131 3.992506 3.596602 2.567191 1.398633 17 C 4.870524 4.999552 4.741063 3.838848 2.400057 18 C 5.271696 5.757292 5.123960 4.369046 2.803481 19 C 5.101703 5.592390 4.448511 3.862999 2.424476 20 C 4.557644 4.674034 3.169618 2.590397 1.396119 21 C 5.682399 4.648001 2.494707 1.478149 2.431472 22 C 6.836856 5.517586 3.565210 2.569355 3.621747 23 C 8.816856 7.163580 5.620975 4.731381 5.850699 24 C 9.024154 7.597129 5.672139 4.792965 5.768590 25 C 10.388468 9.021976 6.991884 6.162937 7.044845 26 C 11.488446 9.981183 8.104379 7.295689 8.255379 27 C 12.756336 11.305316 9.341590 8.556360 9.452106 28 C 13.029844 11.753497 9.607468 8.842086 9.604306 29 C 12.077492 10.957929 8.695509 7.939812 8.592133 30 C 10.734276 9.588723 7.354959 6.566218 7.260715 31 C 14.403958 13.161437 10.980211 10.236938 10.958558 32 H 1.081745 3.133238 4.455740 5.288434 4.952380 33 H 3.149310 1.080245 2.849810 3.380683 4.185431 34 H 4.503454 3.761257 3.831940 2.794708 2.180155 35 H 6.065904 6.718799 6.199602 5.453619 3.888440 36 H 5.966019 5.259768 2.900860 2.195008 2.671406 37 H 9.639363 7.877858 6.531846 5.677151 6.813022 38 H 11.453950 9.809102 8.142335 7.340756 8.394526 39 H 13.618441 12.084344 10.218107 9.442687 10.384314 40 H 12.474237 11.504204 9.152868 8.435042 8.963153 41 H 10.038360 9.055443 6.728059 5.957300 6.523933 42 H 3.745260 3.333642 1.087866 2.177643 2.831428 43 H 4.104844 2.766516 1.092721 2.153880 3.495944 16 17 18 19 20 16 C 0.000000 17 C 1.387481 0.000000 18 C 2.433949 1.396993 0.000000 19 C 2.794403 2.390426 1.382620 0.000000 20 C 2.397114 2.728632 2.377665 1.368308 0.000000 21 C 3.549774 4.682869 4.984624 4.272062 2.998768 22 C 4.497776 5.667452 6.088523 5.487461 4.294452 23 C 6.442045 7.633087 8.232282 7.792997 6.665250 24 C 6.551428 7.634884 8.002908 7.396515 6.309186 25 C 7.857839 8.852183 9.100497 8.433758 7.424291 26 C 8.981457 10.013330 10.355216 9.756279 8.736628 27 C 10.207592 11.176532 11.427783 10.785332 9.822308 28 C 10.444250 11.310892 11.391873 10.657680 9.777616 29 C 9.502166 10.303413 10.269709 9.466129 8.629705 30 C 8.175582 9.033976 9.068250 8.282874 7.378157 31 C 11.804358 12.623106 12.642998 11.889457 11.061783 32 H 5.019435 5.268874 5.524112 5.425463 5.116894 33 H 4.321566 5.471402 6.375368 6.260525 5.257951 34 H 1.083488 2.130099 3.399786 3.876424 3.398871 35 H 3.399078 2.141501 1.089796 2.176448 3.383136 36 H 3.947354 4.860519 4.851339 3.902370 2.690468 37 H 7.299602 8.496398 9.174476 8.806152 7.693754 38 H 9.026975 10.128162 10.607731 10.095702 9.032136 39 H 11.089900 12.083806 12.395560 11.794655 10.819470 40 H 9.916971 10.619668 10.445736 9.579458 8.835438 41 H 7.508383 8.297160 8.217508 7.360272 6.496507 42 H 4.064173 5.021161 5.106520 4.184160 2.929257 43 H 4.461483 5.698588 6.165510 5.497696 4.183172 21 22 23 24 25 21 C 0.000000 22 C 1.382544 0.000000 23 C 3.793378 2.426437 0.000000 24 C 3.530071 2.225235 1.403808 0.000000 25 C 4.808664 3.607094 2.554785 1.471455 0.000000 26 C 6.026071 4.731909 3.020990 2.508573 1.401780 27 C 7.225013 5.989703 4.405933 3.777928 2.422017 28 C 7.420339 6.334824 5.219267 4.266540 2.795304 29 C 6.476561 5.551808 4.971861 3.758055 2.422440 30 C 5.110293 4.167393 3.796354 2.479194 1.402452 31 C 8.800417 7.749014 6.623822 5.696429 4.225216 32 H 6.612012 7.818858 9.856966 10.019642 11.364808 33 H 4.656736 5.277785 6.609575 7.216341 8.660733 34 H 3.878063 4.601990 6.249701 6.589133 7.959450 35 H 6.018289 7.080234 9.171715 8.909419 9.945337 36 H 1.085122 2.089732 4.461133 3.870419 4.928599 37 H 4.839901 3.489435 1.081612 2.238707 2.942600 38 H 6.208818 4.847164 2.715977 2.747669 2.167671 39 H 8.159716 6.878372 5.059824 4.654163 3.405587 40 H 6.958092 6.193748 5.917285 4.626108 3.406549 41 H 4.481238 3.779074 4.070712 2.669357 2.149755 42 H 2.697396 3.891189 6.095256 5.904708 7.099247 43 H 2.767245 3.479526 5.203057 5.377073 6.690883 26 27 28 29 30 26 C 0.000000 27 C 1.386125 0.000000 28 C 2.410978 1.401704 0.000000 29 C 2.792637 2.429826 1.402380 0.000000 30 C 2.418291 2.791667 2.410283 1.385218 0.000000 31 C 3.717437 2.450967 1.429912 2.452766 3.717563 32 H 12.496534 13.748279 13.973465 12.977333 11.648051 33 H 9.505746 10.857798 11.422012 10.736853 9.368896 34 H 8.968047 10.249328 10.626347 9.797802 8.451569 35 H 11.196993 12.223459 12.133278 10.993508 9.846981 36 H 6.255307 7.327899 7.317755 6.226104 4.926774 37 H 2.887866 4.221159 5.269495 5.307810 4.318409 38 H 1.084566 2.129543 3.386179 3.877071 3.409207 39 H 2.147821 1.084380 2.158779 3.411894 3.876034 40 H 3.877176 3.411786 2.159275 1.084552 2.147832 41 H 3.397368 3.875730 3.396573 2.146042 1.084123 42 H 8.297054 9.448391 9.563931 8.550328 7.264018 43 H 7.692621 8.944049 9.309087 8.506178 7.182221 31 32 33 34 35 31 C 0.000000 32 H 15.333860 0.000000 33 H 12.840393 4.165231 0.000000 34 H 12.013208 5.232304 3.866509 0.000000 35 H 13.340856 6.171787 7.359582 4.265046 0.000000 36 H 8.635262 6.801554 5.437643 4.512613 5.831918 37 H 6.601331 10.694857 7.217945 6.998072 10.098390 38 H 4.578591 12.491774 9.229980 8.884429 11.478998 39 H 2.673370 14.629561 11.570787 11.063423 13.193141 40 H 2.675666 13.324070 11.369988 10.313075 11.110456 41 H 4.595868 10.906255 8.947520 7.898880 8.981830 42 H 10.887287 4.587701 3.832127 4.533937 6.144637 43 H 10.683597 5.132401 2.761089 4.516615 7.248600 36 37 38 39 40 36 H 0.000000 37 H 5.539692 0.000000 38 H 6.610099 2.217367 0.000000 39 H 8.328517 4.663325 2.451469 0.000000 40 H 6.550226 6.332816 4.961573 4.306722 0.000000 41 H 4.119100 4.802486 4.303383 4.960106 2.478708 42 H 2.677222 7.069632 8.464917 10.377906 8.892290 43 H 3.314579 6.032622 7.648404 9.761714 9.042738 41 42 43 41 H 0.000000 42 H 6.531780 0.000000 43 H 6.678228 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150207 0.0583464 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 2801.4438293929 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001981 -0.001257 0.000754 Rot= 1.000000 0.000024 -0.000005 -0.000076 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= 37319187. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3376 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2851 1376. Error on total polarization charges = 0.00933 SCF Done: E(RAPF) = -1753.54425709 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011396 0.000024065 0.000000030 2 9 -0.000008699 -0.000001335 -0.000014261 3 9 -0.000011635 -0.000014830 -0.000011239 4 8 0.000049244 0.000067460 -0.000022756 5 1 -0.000037656 -0.000003684 -0.000000130 6 7 0.000022302 0.000018585 -0.000012901 7 7 0.000024817 0.000005383 0.000014234 8 7 -0.000000360 -0.000001640 -0.000029111 9 7 -0.000014355 0.000006333 0.000016852 10 7 0.000036707 -0.000002893 -0.000011298 11 6 -0.000038041 -0.000021102 -0.000006504 12 6 -0.000008825 0.000009392 0.000034375 13 6 -0.000023233 0.000012556 -0.000001007 14 6 -0.000006696 -0.000107028 0.000043468 15 6 -0.000003854 0.000058812 -0.000001101 16 6 -0.000004707 -0.000021811 0.000000159 17 6 0.000008994 0.000040397 0.000025730 18 6 0.000002178 -0.000046599 -0.000004018 19 6 -0.000026582 0.000024374 -0.000029504 20 6 0.000037749 -0.000028696 0.000045171 21 6 0.000011537 0.000020949 -0.000037452 22 6 0.000003222 -0.000040230 0.000010269 23 6 0.000021356 -0.000011386 0.000003422 24 6 -0.000015805 0.000019177 0.000002255 25 6 0.000008108 0.000007188 -0.000010271 26 6 -0.000007789 0.000013468 -0.000005084 27 6 0.000006543 0.000017591 -0.000011606 28 6 0.000031086 -0.000003684 -0.000010808 29 6 0.000003380 -0.000015510 0.000014179 30 6 0.000008787 -0.000016823 -0.000008156 31 6 -0.000064905 0.000006811 0.000025901 32 1 0.000001200 0.000001414 -0.000005652 33 1 -0.000003609 -0.000011811 -0.000002298 34 1 -0.000006504 -0.000004294 -0.000010479 35 1 -0.000004156 0.000007678 0.000000140 36 1 0.000004659 0.000005182 0.000007817 37 1 0.000004093 -0.000007782 0.000001114 38 1 -0.000001371 -0.000009887 -0.000003503 39 1 0.000001703 -0.000002646 0.000007151 40 1 0.000001610 0.000004455 0.000004224 41 1 0.000001310 0.000002647 -0.000003859 42 1 -0.000000372 0.000011329 -0.000002396 43 1 0.000009967 -0.000011576 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107028 RMS 0.000021841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063119 RMS 0.000010678 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= -1.70D-07 DEPred=-2.17D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 5.63D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00237 0.00270 0.00880 0.01137 0.01181 Eigenvalues --- 0.01335 0.01470 0.01557 0.01705 0.01731 Eigenvalues --- 0.01785 0.01826 0.01980 0.02031 0.02032 Eigenvalues --- 0.02063 0.02068 0.02111 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02187 0.02202 0.02206 Eigenvalues --- 0.02241 0.02283 0.02300 0.02330 0.02369 Eigenvalues --- 0.02449 0.02504 0.02510 0.03322 0.03910 Eigenvalues --- 0.04552 0.05514 0.06614 0.07050 0.07548 Eigenvalues --- 0.07951 0.08413 0.09400 0.12157 0.13001 Eigenvalues --- 0.15778 0.15871 0.15994 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16007 0.16055 0.16179 Eigenvalues --- 0.16276 0.17610 0.20358 0.22030 0.22187 Eigenvalues --- 0.22939 0.23205 0.23444 0.23568 0.23750 Eigenvalues --- 0.23836 0.24082 0.24551 0.24887 0.24981 Eigenvalues --- 0.25011 0.25184 0.25237 0.25841 0.26050 Eigenvalues --- 0.27133 0.27884 0.29748 0.32464 0.34211 Eigenvalues --- 0.34380 0.34419 0.34955 0.35108 0.35310 Eigenvalues --- 0.35358 0.35384 0.35443 0.35516 0.35630 Eigenvalues --- 0.35789 0.35863 0.36067 0.36154 0.37640 Eigenvalues --- 0.39731 0.41043 0.41601 0.42273 0.42370 Eigenvalues --- 0.43433 0.44310 0.44694 0.45384 0.45789 Eigenvalues --- 0.46487 0.46640 0.46671 0.46999 0.48193 Eigenvalues --- 0.48839 0.49575 0.51563 0.52045 0.52523 Eigenvalues --- 0.53712 0.54122 0.54960 0.55962 0.56749 Eigenvalues --- 0.59786 0.65063 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.51247637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06568 0.32515 -0.21444 -0.17741 -0.01203 RFO-DIIS coefs: 0.00457 0.00717 0.00131 Iteration 1 RMS(Cart)= 0.00109078 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35081 -0.00002 0.00000 -0.00008 -0.00008 3.35073 R2 3.18676 0.00000 -0.00007 -0.00002 -0.00008 3.18668 R3 2.54602 0.00001 -0.00001 0.00004 0.00004 2.54606 R4 2.59281 -0.00002 -0.00005 0.00004 -0.00001 2.59280 R5 1.82726 0.00004 -0.00009 0.00009 -0.00000 1.82726 R6 2.66217 -0.00006 0.00017 -0.00023 -0.00005 2.66212 R7 2.56903 -0.00001 0.00004 -0.00004 0.00000 2.56903 R8 2.49549 0.00002 -0.00000 0.00006 0.00005 2.49555 R9 2.55562 -0.00000 -0.00000 0.00002 0.00001 2.55564 R10 2.49595 0.00001 -0.00002 0.00002 0.00000 2.49596 R11 2.54600 -0.00001 -0.00001 -0.00003 -0.00004 2.54595 R12 2.72427 0.00000 0.00002 0.00002 0.00004 2.72431 R13 2.53563 0.00001 -0.00002 0.00004 0.00002 2.53565 R14 2.53066 -0.00002 0.00006 -0.00007 -0.00001 2.53065 R15 2.19726 -0.00002 0.00002 -0.00002 -0.00000 2.19726 R16 2.04420 0.00001 -0.00002 0.00003 0.00001 2.04421 R17 2.04137 0.00001 -0.00002 0.00003 0.00001 2.04138 R18 2.92874 -0.00000 -0.00003 0.00002 -0.00000 2.92874 R19 2.05577 0.00001 -0.00001 0.00002 0.00001 2.05578 R20 2.06494 0.00001 -0.00004 0.00005 0.00001 2.06496 R21 2.95851 0.00001 -0.00009 0.00001 -0.00008 2.95843 R22 2.79330 -0.00001 -0.00004 0.00002 -0.00002 2.79328 R23 2.64303 0.00002 -0.00003 0.00004 0.00001 2.64305 R24 2.63828 -0.00003 0.00007 -0.00006 0.00001 2.63829 R25 2.62196 0.00000 0.00000 -0.00000 -0.00000 2.62196 R26 2.04750 0.00001 -0.00001 0.00002 0.00002 2.04751 R27 2.63993 -0.00003 0.00006 -0.00011 -0.00005 2.63988 R28 2.61277 -0.00000 0.00001 0.00003 0.00005 2.61282 R29 2.05942 0.00001 -0.00001 0.00002 0.00001 2.05943 R30 2.58573 0.00004 -0.00005 0.00010 0.00006 2.58578 R31 2.61263 0.00002 -0.00002 0.00003 0.00001 2.61264 R32 2.05058 0.00001 0.00000 0.00001 0.00001 2.05060 R33 2.65281 0.00002 -0.00001 0.00007 0.00006 2.65287 R34 2.04395 0.00001 -0.00001 0.00002 0.00001 2.04396 R35 2.78065 -0.00002 0.00003 -0.00006 -0.00004 2.78061 R36 2.64898 -0.00001 0.00002 -0.00003 -0.00001 2.64897 R37 2.65025 -0.00001 0.00001 -0.00004 -0.00003 2.65022 R38 2.61940 0.00000 0.00002 0.00001 0.00002 2.61942 R39 2.04953 0.00001 -0.00004 0.00004 0.00000 2.04953 R40 2.64884 -0.00001 0.00001 -0.00003 -0.00002 2.64881 R41 2.04918 0.00001 -0.00002 0.00002 0.00000 2.04918 R42 2.65011 -0.00001 0.00002 -0.00003 -0.00001 2.65010 R43 2.70214 0.00002 -0.00004 0.00007 0.00003 2.70217 R44 2.61768 0.00001 -0.00001 0.00003 0.00003 2.61771 R45 2.04951 0.00001 -0.00002 0.00002 -0.00000 2.04950 R46 2.04870 0.00000 -0.00001 0.00002 0.00001 2.04870 A1 1.55401 0.00000 -0.00000 0.00002 0.00002 1.55403 A2 1.90555 -0.00001 0.00005 -0.00007 -0.00001 1.90554 A3 1.78749 0.00000 -0.00007 0.00010 0.00003 1.78752 A4 1.78547 -0.00000 -0.00005 0.00008 0.00003 1.78550 A5 1.91540 0.00001 0.00002 -0.00001 0.00000 1.91541 A6 2.11236 0.00001 -0.00001 0.00006 0.00005 2.11241 A7 2.25491 -0.00001 -0.00001 -0.00005 -0.00005 2.25485 A8 1.95826 -0.00000 0.00002 -0.00002 0.00000 1.95826 A9 2.01077 0.00000 0.00007 -0.00012 -0.00005 2.01073 A10 2.15126 -0.00000 -0.00004 0.00005 0.00001 2.15127 A11 2.12113 0.00000 -0.00003 0.00006 0.00004 2.12117 A12 1.92563 -0.00001 0.00004 -0.00006 -0.00002 1.92561 A13 2.21596 -0.00000 0.00005 -0.00002 0.00003 2.21599 A14 2.14159 0.00001 -0.00008 0.00008 -0.00001 2.14159 A15 1.95939 0.00000 -0.00000 -0.00001 -0.00001 1.95938 A16 1.87824 0.00000 -0.00002 -0.00000 -0.00002 1.87822 A17 1.90797 -0.00001 0.00005 -0.00009 -0.00004 1.90793 A18 1.92095 -0.00000 0.00009 -0.00004 0.00005 1.92100 A19 1.88389 0.00001 -0.00002 0.00007 0.00004 1.88393 A20 1.91330 0.00000 -0.00009 0.00008 -0.00002 1.91328 A21 1.83613 -0.00000 -0.00002 0.00003 0.00001 1.83614 A22 1.95365 -0.00000 0.00015 -0.00018 -0.00002 1.95362 A23 1.95673 0.00002 -0.00025 0.00032 0.00007 1.95680 A24 1.93315 -0.00000 0.00009 -0.00007 0.00002 1.93317 A25 1.93609 -0.00000 0.00000 -0.00001 -0.00000 1.93608 A26 1.85013 -0.00001 0.00003 -0.00010 -0.00007 1.85007 A27 2.09271 0.00000 0.00012 -0.00010 0.00002 2.09273 A28 2.12754 -0.00001 -0.00004 0.00007 0.00003 2.12757 A29 2.06164 0.00001 -0.00008 0.00004 -0.00004 2.06159 A30 2.07617 -0.00001 0.00009 -0.00009 0.00000 2.07617 A31 2.13588 0.00002 0.00000 0.00007 0.00007 2.13595 A32 2.06959 -0.00001 -0.00008 0.00001 -0.00007 2.06952 A33 2.06470 0.00000 -0.00003 0.00002 -0.00001 2.06469 A34 2.09000 -0.00001 0.00009 -0.00008 0.00001 2.09001 A35 2.12721 0.00001 -0.00007 0.00007 0.00001 2.12722 A36 2.07046 0.00001 -0.00001 0.00007 0.00007 2.07053 A37 2.06593 0.00000 -0.00005 0.00000 -0.00005 2.06589 A38 2.14531 -0.00001 0.00005 -0.00008 -0.00002 2.14528 A39 2.08755 -0.00001 0.00001 -0.00014 -0.00012 2.08743 A40 2.05198 -0.00000 -0.00003 -0.00002 -0.00005 2.05193 A41 2.09130 0.00001 0.00001 -0.00004 -0.00004 2.09127 A42 2.13922 -0.00001 0.00002 0.00006 0.00008 2.13931 A43 2.23058 0.00003 -0.00004 0.00011 0.00007 2.23065 A44 2.04178 -0.00001 0.00001 -0.00002 -0.00001 2.04177 A45 2.01081 -0.00002 0.00003 -0.00009 -0.00006 2.01075 A46 1.96644 0.00000 -0.00001 0.00001 0.00001 1.96645 A47 2.19054 0.00002 -0.00003 0.00007 0.00004 2.19059 A48 2.12492 -0.00002 0.00004 -0.00008 -0.00004 2.12488 A49 1.94931 -0.00001 0.00005 -0.00004 0.00001 1.94932 A50 2.09914 -0.00000 -0.00006 0.00001 -0.00005 2.09909 A51 2.23471 0.00001 0.00001 0.00003 0.00004 2.23474 A52 1.99671 0.00000 -0.00006 0.00002 -0.00004 1.99667 A53 2.09841 -0.00001 0.00003 -0.00005 -0.00002 2.09839 A54 2.18802 0.00001 0.00003 0.00003 0.00006 2.18808 A55 2.12265 0.00000 -0.00001 0.00001 0.00000 2.12266 A56 2.08066 0.00000 0.00000 -0.00001 -0.00000 2.08066 A57 2.07987 -0.00000 0.00000 -0.00000 0.00000 2.07987 A58 2.10536 0.00000 -0.00000 -0.00000 -0.00000 2.10536 A59 2.10858 -0.00000 0.00004 -0.00002 0.00002 2.10860 A60 2.06922 0.00000 -0.00003 0.00002 -0.00001 2.06921 A61 2.08958 0.00001 -0.00002 0.00003 0.00001 2.08958 A62 2.09933 -0.00000 -0.00001 0.00001 -0.00001 2.09932 A63 2.09428 -0.00001 0.00004 -0.00004 -0.00000 2.09428 A64 2.09642 -0.00001 0.00004 -0.00004 -0.00000 2.09642 A65 2.09253 0.00000 -0.00002 0.00003 0.00001 2.09253 A66 2.09424 0.00000 -0.00002 0.00001 -0.00000 2.09424 A67 2.08886 0.00000 -0.00003 0.00003 -0.00000 2.08886 A68 2.09386 -0.00001 0.00004 -0.00004 -0.00000 2.09386 A69 2.10046 0.00000 -0.00001 0.00001 0.00000 2.10046 A70 2.10627 -0.00000 0.00001 -0.00001 0.00000 2.10627 A71 2.07883 0.00000 0.00002 -0.00001 0.00001 2.07884 A72 2.09809 0.00000 -0.00003 0.00002 -0.00002 2.09807 A73 3.14146 0.00000 -0.00010 0.00010 0.00000 3.14146 A74 3.14053 0.00005 0.00039 0.00069 0.00108 3.14161 D1 -0.00633 -0.00001 0.00014 -0.00031 -0.00017 -0.00650 D2 3.08144 -0.00000 0.00019 -0.00018 0.00002 3.08146 D3 0.00055 0.00001 -0.00017 0.00041 0.00024 0.00079 D4 3.13378 0.00000 0.00003 0.00013 0.00016 3.13394 D5 -2.88497 0.00000 0.00108 -0.00025 0.00083 -2.88414 D6 -0.78428 -0.00000 0.00125 -0.00041 0.00084 -0.78344 D7 1.29226 -0.00001 0.00123 -0.00044 0.00079 1.29305 D8 0.00212 0.00001 -0.00013 0.00043 0.00030 0.00242 D9 3.13655 -0.00000 0.00004 -0.00009 -0.00005 3.13651 D10 -0.00451 -0.00001 0.00008 -0.00025 -0.00016 -0.00467 D11 3.13857 -0.00001 0.00013 -0.00024 -0.00010 3.13847 D12 -0.00388 0.00001 -0.00006 0.00024 0.00018 -0.00370 D13 -3.11400 0.00001 0.00002 0.00019 0.00022 -3.11379 D14 0.00107 -0.00002 0.00012 -0.00042 -0.00030 0.00077 D15 -3.13350 0.00000 -0.00005 0.00009 0.00004 -3.13346 D16 0.00557 -0.00000 -0.00002 0.00001 -0.00001 0.00556 D17 -3.13743 -0.00000 -0.00007 -0.00000 -0.00007 -3.13750 D18 3.11237 -0.00000 -0.00011 0.00006 -0.00004 3.11232 D19 -0.03063 -0.00000 -0.00016 0.00006 -0.00010 -0.03073 D20 1.78284 0.00000 -0.00006 0.00001 -0.00005 1.78279 D21 -0.33353 0.00000 -0.00016 0.00007 -0.00009 -0.33362 D22 -2.41034 0.00000 -0.00006 0.00003 -0.00003 -2.41037 D23 -1.32054 -0.00000 0.00004 -0.00005 -0.00001 -1.32055 D24 2.84628 -0.00000 -0.00006 0.00001 -0.00005 2.84623 D25 0.76947 0.00000 0.00004 -0.00003 0.00000 0.76948 D26 0.01056 0.00000 -0.00006 0.00011 0.00005 0.01060 D27 -3.07951 -0.00000 -0.00011 -0.00002 -0.00013 -3.07964 D28 -0.01032 0.00000 -0.00007 0.00021 0.00014 -0.01018 D29 -3.14137 0.00000 -0.00004 0.00003 -0.00001 -3.14138 D30 1.13985 -0.00001 0.00010 -0.00014 -0.00004 1.13981 D31 -0.97430 -0.00001 -0.00012 0.00009 -0.00003 -0.97433 D32 -3.02386 0.00001 -0.00022 0.00026 0.00005 -3.02381 D33 -3.05165 -0.00001 0.00013 -0.00018 -0.00004 -3.05170 D34 1.11737 -0.00001 -0.00009 0.00006 -0.00003 1.11735 D35 -0.93218 0.00001 -0.00018 0.00023 0.00005 -0.93214 D36 -0.96413 -0.00001 0.00006 -0.00007 -0.00001 -0.96414 D37 -3.07829 -0.00000 -0.00016 0.00017 0.00001 -3.07828 D38 1.15534 0.00002 -0.00026 0.00034 0.00008 1.15542 D39 -0.04491 0.00001 0.00012 0.00007 0.00019 -0.04472 D40 -3.13068 0.00001 0.00006 0.00004 0.00010 -3.13058 D41 1.99827 0.00000 0.00025 -0.00005 0.00019 1.99846 D42 -1.08751 0.00000 0.00018 -0.00009 0.00010 -1.08741 D43 -2.18339 -0.00001 0.00032 -0.00016 0.00016 -2.18323 D44 1.01403 -0.00001 0.00026 -0.00019 0.00006 1.01409 D45 0.11013 -0.00000 -0.00038 -0.00007 -0.00046 0.10967 D46 -3.02562 0.00000 -0.00034 -0.00002 -0.00035 -3.02598 D47 -1.93691 -0.00001 -0.00019 -0.00031 -0.00051 -1.93742 D48 1.21052 -0.00001 -0.00015 -0.00025 -0.00041 1.21012 D49 2.24665 -0.00000 -0.00032 -0.00016 -0.00049 2.24616 D50 -0.88910 0.00000 -0.00028 -0.00010 -0.00038 -0.88949 D51 -3.11015 0.00000 -0.00020 0.00009 -0.00011 -3.11026 D52 -0.02925 -0.00000 0.00001 -0.00004 -0.00003 -0.02928 D53 -0.02229 -0.00000 -0.00014 0.00012 -0.00002 -0.02231 D54 3.05861 -0.00000 0.00007 -0.00001 0.00006 3.05868 D55 0.05626 0.00000 0.00042 -0.00025 0.00018 0.05643 D56 -3.12516 -0.00000 0.00039 -0.00017 0.00022 -3.12494 D57 -3.03047 0.00000 0.00036 -0.00028 0.00008 -3.03039 D58 0.07130 -0.00000 0.00033 -0.00020 0.00013 0.07142 D59 3.14019 -0.00000 0.00006 -0.00025 -0.00018 3.14000 D60 -0.05586 0.00000 -0.00014 0.00007 -0.00007 -0.05593 D61 0.05696 -0.00000 -0.00015 -0.00012 -0.00027 0.05669 D62 -3.13910 0.00000 -0.00035 0.00020 -0.00015 -3.13925 D63 -3.10991 0.00000 0.00005 0.00013 0.00018 -3.10973 D64 0.08843 0.00000 0.00007 0.00014 0.00021 0.08865 D65 0.08692 -0.00000 0.00026 -0.00020 0.00006 0.08698 D66 -2.99793 -0.00000 0.00028 -0.00019 0.00009 -2.99783 D67 -0.03810 0.00000 -0.00008 0.00013 0.00004 -0.03806 D68 3.04401 0.00000 -0.00011 0.00012 0.00001 3.04401 D69 3.06022 -0.00000 -0.00025 0.00015 -0.00009 3.06013 D70 -0.04068 0.00000 -0.00022 0.00008 -0.00014 -0.04082 D71 0.07713 0.00000 -0.00013 0.00012 -0.00001 0.07712 D72 -3.12288 0.00001 -0.00007 0.00026 0.00019 -3.12269 D73 -3.07022 0.00000 -0.00017 0.00006 -0.00011 -3.07033 D74 0.01296 0.00001 -0.00012 0.00021 0.00009 0.01305 D75 0.00539 -0.00001 0.00018 -0.00045 -0.00027 0.00512 D76 3.13582 -0.00001 0.00014 -0.00026 -0.00012 3.13570 D77 -3.12703 -0.00000 -0.00004 -0.00014 -0.00018 -3.12721 D78 0.00340 -0.00000 -0.00008 0.00005 -0.00003 0.00337 D79 -3.06554 -0.00001 -0.00094 -0.00031 -0.00125 -3.06680 D80 0.07572 -0.00001 -0.00094 -0.00027 -0.00121 0.07450 D81 0.08782 -0.00001 -0.00091 -0.00050 -0.00141 0.08641 D82 -3.05411 -0.00001 -0.00090 -0.00047 -0.00137 -3.05548 D83 -3.13885 -0.00000 -0.00002 0.00001 -0.00001 -3.13886 D84 0.00917 -0.00000 -0.00009 -0.00002 -0.00011 0.00906 D85 0.00307 -0.00000 -0.00002 -0.00002 -0.00004 0.00303 D86 -3.13209 -0.00000 -0.00010 -0.00005 -0.00015 -3.13224 D87 3.13914 0.00000 0.00001 -0.00001 0.00000 3.13914 D88 -0.00115 -0.00000 0.00002 -0.00002 0.00000 -0.00114 D89 -0.00277 0.00000 0.00002 0.00002 0.00004 -0.00273 D90 3.14012 0.00000 0.00003 0.00001 0.00004 3.14016 D91 -0.00114 0.00000 0.00002 0.00002 0.00003 -0.00111 D92 -3.14061 -0.00000 -0.00002 -0.00000 -0.00002 -3.14063 D93 3.13417 0.00000 0.00009 0.00004 0.00013 3.13430 D94 -0.00530 0.00000 0.00005 0.00003 0.00008 -0.00522 D95 -0.00113 -0.00000 -0.00001 -0.00001 -0.00002 -0.00114 D96 3.14129 -0.00000 -0.00003 -0.00004 -0.00006 3.14123 D97 3.13835 0.00000 0.00003 0.00001 0.00004 3.13839 D98 -0.00242 -0.00000 0.00001 -0.00002 -0.00001 -0.00243 D99 0.00142 0.00000 0.00000 0.00001 0.00001 0.00143 D100 -3.14098 0.00000 0.00001 -0.00001 0.00000 -3.14098 D101 -3.14100 0.00000 0.00002 0.00004 0.00006 -3.14094 D102 -0.00022 0.00000 0.00003 0.00002 0.00005 -0.00017 D103 0.00055 -0.00000 -0.00001 -0.00002 -0.00002 0.00052 D104 3.14082 -0.00000 -0.00002 -0.00001 -0.00002 3.14080 D105 -3.14023 0.00000 -0.00002 0.00000 -0.00002 -3.14025 D106 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006435 0.000006 NO RMS Displacement 0.001091 0.000004 NO Predicted change in Energy=-1.115715D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182338 5.351777 7.720854 2 9 0 -0.342574 7.432072 1.441149 3 9 0 2.945572 10.163826 4.811019 4 8 0 2.708491 5.928362 5.037078 5 1 0 1.761192 5.741798 4.984214 6 7 0 5.186582 6.072316 1.642418 7 7 0 4.921541 8.138420 2.527316 8 7 0 4.748277 7.188821 3.474516 9 7 0 1.873913 7.724174 8.747971 10 7 0 -0.086339 9.150493 15.956053 11 6 0 5.181837 7.418256 1.451152 12 6 0 4.905735 5.967266 2.928511 13 6 0 4.404956 7.543980 4.828888 14 6 0 2.901436 7.320629 5.131355 15 6 0 2.007961 8.105124 4.112942 16 6 0 1.192323 7.405511 3.217694 17 6 0 0.437025 8.119429 2.298484 18 6 0 0.417941 9.516203 2.285321 19 6 0 1.255291 10.198424 3.148528 20 6 0 2.043791 9.497696 4.020077 21 6 0 2.548752 7.842025 6.468762 22 6 0 2.193088 7.120262 7.593039 23 6 0 1.754178 5.500116 9.345150 24 6 0 1.634922 6.845042 9.729483 25 6 0 1.268413 7.317329 11.074004 26 6 0 1.098473 6.428184 12.144288 27 6 0 0.749839 6.895314 13.401913 28 6 0 0.566574 8.269819 13.606579 29 6 0 0.736696 9.168367 12.543413 30 6 0 1.084824 8.690722 11.290604 31 6 0 0.206463 8.755613 14.902348 32 1 0 5.381930 7.882255 0.494672 33 1 0 4.808449 5.055639 3.499836 34 1 0 1.169302 6.322983 3.178091 35 1 0 -0.295867 10.018147 1.632480 36 1 0 2.561585 8.919563 6.596253 37 1 0 1.599195 4.617546 9.950914 38 1 0 1.242219 5.361756 12.008812 39 1 0 0.620693 6.202567 14.226112 40 1 0 0.594855 10.231456 12.704572 41 1 0 1.217809 9.377650 10.462488 42 1 0 4.662434 8.591498 4.969869 43 1 0 4.982884 6.927569 5.521775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080784 0.000000 3 F 5.674988 5.443382 0.000000 4 O 2.794984 4.949834 4.248114 0.000000 5 H 2.796190 4.453781 4.581166 0.966942 0.000000 6 N 6.818507 5.697457 5.639381 4.205399 4.796889 7 N 6.499342 5.421217 3.636209 4.010094 4.665613 8 N 5.290572 5.487305 3.726478 2.862007 3.646332 9 N 2.603529 7.641191 4.753941 4.206209 4.255395 10 N 9.348565 14.618519 11.594444 11.722510 11.636745 11 C 7.250964 5.524437 4.881366 4.603921 5.195560 12 C 5.546374 5.648243 4.999719 3.045562 3.763629 13 C 4.255496 5.833382 2.998952 2.351927 3.203354 14 C 3.331513 4.914636 2.861527 1.408731 1.953078 15 C 4.541845 3.621670 2.367420 2.466387 2.530873 16 C 5.047415 2.347920 3.636052 2.791218 2.492418 17 C 6.333096 1.347314 4.096975 4.178544 3.823570 18 C 7.071107 2.373733 3.631458 5.068668 4.830577 19 C 6.727225 3.622294 2.371101 4.889974 4.846358 20 C 5.559100 4.075832 1.372053 3.770447 3.887954 21 C 2.811286 5.814183 2.880337 2.395275 2.689812 22 C 1.773130 6.661273 4.191558 2.866915 2.982057 23 C 1.686317 8.402504 6.612712 4.433237 4.367634 24 C 2.562050 8.541170 6.076465 4.900155 4.873466 25 C 3.992778 9.767310 7.080988 6.359837 6.309570 26 C 4.679764 10.846272 8.434669 7.304411 7.223364 27 C 6.058795 12.022535 9.450285 8.645333 8.556348 28 C 6.765163 12.228085 9.306384 9.138193 9.064391 29 C 6.317699 11.288924 8.103085 8.410153 8.362562 30 C 5.009612 10.031622 6.900540 7.026629 6.994582 31 C 8.189264 13.537248 10.550863 10.563003 10.481872 32 H 8.298097 5.819659 5.456396 5.621248 6.152015 33 H 4.980074 6.034788 5.593128 2.744919 3.458318 34 H 4.754595 2.555937 4.535821 2.445540 1.987509 35 H 8.061315 2.593564 4.542165 6.110958 5.809714 36 H 3.760007 6.100973 2.209683 3.376373 3.652052 37 H 2.419157 9.171048 7.680656 5.205243 5.094929 38 H 4.389819 10.884543 8.818703 7.146752 7.053988 39 H 6.743958 12.880018 10.475716 9.427218 9.323397 40 H 7.153239 11.643884 8.236421 9.042928 9.006736 41 H 4.965333 9.359734 5.961740 6.599606 6.597437 42 H 4.920832 6.232675 2.333466 3.303741 4.066719 43 H 3.893858 6.728041 3.889624 2.531049 3.474813 6 7 8 9 10 6 N 0.000000 7 N 2.263201 0.000000 8 N 2.189813 1.352386 0.000000 9 N 8.011948 6.939466 6.029751 0.000000 10 N 15.561461 14.367816 13.528136 7.604829 0.000000 11 C 1.359470 1.320803 2.081974 8.017451 15.528892 12 C 1.320586 2.207967 1.347260 6.792996 14.309808 13 C 3.595877 2.432581 1.441642 4.668818 12.106462 14 C 4.353489 3.395677 2.484615 3.781344 11.377579 15 C 4.509926 3.317267 2.959144 4.652590 12.072207 16 C 4.495888 3.862751 3.571796 5.581226 12.920749 17 C 5.213386 4.490391 4.564645 6.619423 13.706430 18 C 5.917231 4.715851 5.057935 6.862731 13.684918 19 C 5.894759 4.250988 4.622221 6.152915 12.920172 20 C 5.221458 3.515310 3.597608 5.052448 12.129532 21 C 5.777856 4.610095 3.772280 2.379935 9.933000 22 C 6.743077 5.843171 4.847259 1.341809 8.902676 23 C 8.452272 7.967164 6.802992 2.305947 7.772825 24 C 8.866342 8.021590 6.995411 1.339162 6.859156 25 C 10.288680 9.330885 8.359317 2.437741 5.387973 26 C 11.275130 10.489371 9.437404 3.716970 4.831594 27 C 12.595545 11.713465 10.706394 4.858984 3.508370 28 C 13.012097 11.905170 11.014259 5.060922 2.592665 29 C 12.174511 10.903940 10.112184 4.217147 3.510531 30 C 10.805923 9.582309 8.761725 2.832288 4.832125 31 C 14.416221 13.257236 12.396703 6.459149 1.162738 32 H 2.152060 2.099815 3.124394 8.969288 16.448852 33 H 2.150958 3.234521 2.134180 6.578412 13.995861 34 H 4.308093 4.218841 3.694132 5.786483 13.147159 35 H 6.754772 5.617424 6.069727 7.784631 14.351358 36 H 6.287918 4.768210 4.185969 2.555727 9.729887 37 H 9.166069 8.862525 7.646692 3.342705 7.710404 38 H 11.114182 10.542582 9.405574 4.075922 5.630303 39 H 13.387072 12.613749 11.558826 5.822017 3.490396 40 H 12.678867 11.255112 10.568939 4.855630 3.493514 41 H 10.221059 8.844223 8.129387 2.470632 5.650811 42 H 4.206298 2.497695 2.052060 4.775161 11.981635 43 H 3.977733 3.230589 2.077152 4.550673 11.811545 11 12 13 14 15 11 C 0.000000 12 C 2.089065 0.000000 13 C 3.468206 2.519571 0.000000 14 C 4.330549 3.271288 1.549821 0.000000 15 C 4.198857 3.790832 2.563795 1.565534 0.000000 16 C 4.363147 3.992693 3.596683 2.567172 1.398640 17 C 4.870611 4.999810 4.741156 3.838823 2.400063 18 C 5.271804 5.757511 5.124030 4.369005 2.803481 19 C 5.101782 5.592570 4.448603 3.863043 2.424563 20 C 4.557496 4.673989 3.169587 2.590390 1.396124 21 C 5.682352 4.647953 2.494697 1.478140 2.431371 22 C 6.836973 5.517760 3.565449 2.569395 3.621506 23 C 8.817217 7.164063 5.621444 4.731441 5.850340 24 C 9.024408 7.597495 5.672516 4.793018 5.768232 25 C 10.388665 9.022297 6.992192 6.162942 7.044426 26 C 11.489006 9.981896 8.105116 7.295777 8.254806 27 C 12.756832 11.305967 9.342238 8.556424 9.451534 28 C 13.029974 11.753774 9.607699 8.842056 9.603847 29 C 12.077268 10.957841 8.695324 7.939700 8.591824 30 C 10.734035 9.588596 7.354731 6.566093 7.260437 31 C 14.404081 13.161718 10.980437 10.236911 10.958094 32 H 1.081752 3.133292 4.455821 5.288394 4.952294 33 H 3.149363 1.080251 2.849741 3.380640 4.185450 34 H 4.503596 3.761616 3.832157 2.794786 2.180212 35 H 6.066099 6.719077 6.199699 5.453576 3.888441 36 H 5.965879 5.259603 2.900659 2.194998 2.671450 37 H 9.639775 7.878395 6.532340 5.677203 6.812651 38 H 11.454867 9.810192 8.143483 7.340953 8.393879 39 H 13.619161 12.085229 10.218995 9.442799 10.383663 40 H 12.473731 11.503842 9.152366 8.434859 8.962938 41 H 10.037775 9.054962 6.727385 5.957089 6.523833 42 H 3.745350 3.333606 1.087871 2.177682 2.831450 43 H 4.104915 2.766433 1.092728 2.153915 3.495942 16 17 18 19 20 16 C 0.000000 17 C 1.387480 0.000000 18 C 2.433928 1.396967 0.000000 19 C 2.794478 2.390472 1.382645 0.000000 20 C 2.397093 2.728589 2.377627 1.368338 0.000000 21 C 3.549632 4.682688 4.984417 4.271956 2.998715 22 C 4.497393 5.666958 6.087985 5.487096 4.294246 23 C 6.441423 7.632247 8.231384 7.792375 6.664903 24 C 6.550834 7.634053 8.001981 7.395827 6.308809 25 C 7.857174 8.851233 9.099413 8.432915 7.423820 26 C 8.980427 10.011877 10.353658 9.755153 8.736037 27 C 10.206587 11.175082 11.426191 10.784151 9.821688 28 C 10.443540 11.309837 11.390631 10.656673 9.777059 29 C 9.501805 10.302846 10.268936 9.465401 8.629265 30 C 8.175280 9.033507 9.067595 8.282247 7.377763 31 C 11.803637 12.622015 12.641701 11.888399 11.061207 32 H 5.019456 5.268973 5.524255 5.425563 5.116767 33 H 4.321790 5.471691 6.375597 6.260717 5.257932 34 H 1.083497 2.130060 3.399741 3.876507 3.398893 35 H 3.399041 2.141454 1.089804 2.176464 3.383118 36 H 3.947391 4.860534 4.851322 3.902396 2.690545 37 H 7.298942 8.495499 9.173523 8.805505 7.693397 38 H 9.025696 10.126380 10.605902 10.094462 9.031523 39 H 11.088693 12.082070 12.393700 11.793323 10.818792 40 H 9.916844 10.619427 10.445271 9.578896 8.835060 41 H 7.508464 8.297211 8.217363 7.359965 6.496254 42 H 4.064278 5.021278 5.106623 4.184270 2.929265 43 H 4.461566 5.698681 6.165579 5.497794 4.183171 21 22 23 24 25 21 C 0.000000 22 C 1.382548 0.000000 23 C 3.793349 2.426398 0.000000 24 C 3.530066 2.225239 1.403838 0.000000 25 C 4.808620 3.607073 2.554832 1.471435 0.000000 26 C 6.026098 4.731915 3.020999 2.508552 1.401773 27 C 7.225021 5.989707 4.405973 3.777915 2.422019 28 C 7.420274 6.334800 5.219333 4.266524 2.795309 29 C 6.476427 5.551758 4.971943 3.758038 2.422442 30 C 5.110140 4.167323 3.796418 2.479161 1.402437 31 C 8.800360 7.749003 6.623906 5.696429 4.225235 32 H 6.611979 7.818962 9.857289 10.019861 11.364966 33 H 4.656683 5.277981 6.610130 7.216768 8.661126 34 H 3.878001 4.601691 6.249145 6.588634 7.958894 35 H 6.018055 7.079612 9.170637 8.908311 9.944032 36 H 1.085130 2.089703 4.461049 3.870332 4.928458 37 H 4.839866 3.489394 1.081619 2.238760 2.942716 38 H 6.208939 4.847220 2.715942 2.747671 2.167676 39 H 8.159762 6.878390 5.059843 4.654150 3.405587 40 H 6.957903 6.193678 5.917375 4.626088 3.406548 41 H 4.481005 3.778983 4.070800 2.669341 2.149753 42 H 2.697414 3.891430 6.095710 5.905071 7.099532 43 H 2.767312 3.479975 5.203880 5.377776 6.691522 26 27 28 29 30 26 C 0.000000 27 C 1.386137 0.000000 28 C 2.410981 1.401691 0.000000 29 C 2.792631 2.429808 1.402374 0.000000 30 C 2.418273 2.791654 2.410287 1.385232 0.000000 31 C 3.717459 2.450974 1.429927 2.452772 3.717583 32 H 12.497035 13.748716 13.973546 12.977074 11.647785 33 H 9.506542 10.858538 11.422377 10.736851 9.368846 34 H 8.967094 10.248417 10.625762 9.797582 8.451402 35 H 11.195094 12.221503 12.131756 10.992577 9.846203 36 H 6.255266 7.327825 7.317575 6.225819 4.926471 37 H 2.887909 4.221259 5.269657 5.308006 4.318577 38 H 1.084567 2.129547 3.386176 3.877066 3.409196 39 H 2.147829 1.084381 2.158769 3.411877 3.876022 40 H 3.877168 3.411766 2.159268 1.084551 2.147845 41 H 3.397359 3.875720 3.396573 2.146047 1.084127 42 H 8.297833 9.449064 9.564116 8.550015 7.263665 43 H 7.693875 8.945183 9.309645 8.506156 7.182129 31 32 33 34 35 31 C 0.000000 32 H 15.333928 0.000000 33 H 12.840769 4.165292 0.000000 34 H 12.012616 5.232428 3.866920 0.000000 35 H 13.339255 6.172036 7.359861 4.264959 0.000000 36 H 8.635085 6.801445 5.437472 4.512706 5.831892 37 H 6.601515 10.695230 7.218562 6.997461 10.097232 38 H 4.578603 12.492620 9.231163 8.883181 11.476757 39 H 2.673374 14.630215 11.571765 11.062290 13.190842 40 H 2.675665 13.323532 11.369723 10.313098 11.109910 41 H 4.595879 10.905663 8.947122 7.899101 8.981675 42 H 10.887458 4.587820 3.832051 4.534160 6.144774 43 H 10.684152 5.132488 2.760939 4.516834 7.248690 36 37 38 39 40 36 H 0.000000 37 H 5.539611 0.000000 38 H 6.610182 2.217256 0.000000 39 H 8.328498 4.663376 2.451464 0.000000 40 H 6.549859 6.333034 4.961567 4.306705 0.000000 41 H 4.118659 4.802682 4.303385 4.960098 2.478709 42 H 2.676998 7.070116 8.466158 10.378859 8.891586 43 H 3.314398 6.033476 7.650229 9.763188 9.042292 41 42 43 41 H 0.000000 42 H 6.530876 0.000000 43 H 6.677525 1.782119 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150031 0.0583478 0.0551890 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4549473739 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001048 -0.000702 0.000464 Rot= 1.000000 0.000013 -0.000005 -0.000042 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37298028. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 945 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2999 858. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425718 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 0.000013268 0.000015229 -0.000018814 2 9 -0.000006994 0.000006203 0.000000798 3 9 -0.000009293 -0.000010607 -0.000005415 4 8 0.000038520 0.000051511 -0.000010261 5 1 -0.000033271 -0.000006360 0.000009307 6 7 -0.000013529 0.000002584 -0.000006843 7 7 -0.000015596 0.000020845 0.000015488 8 7 0.000004220 0.000012860 -0.000022899 9 7 -0.000012412 0.000002994 0.000011423 10 7 -0.000002251 -0.000005988 -0.000018886 11 6 0.000008112 -0.000036143 0.000026697 12 6 0.000009012 0.000004673 -0.000000388 13 6 -0.000002856 0.000018348 -0.000010464 14 6 0.000016310 -0.000101602 0.000034216 15 6 -0.000023439 0.000070307 -0.000014236 16 6 -0.000012692 -0.000027215 0.000001579 17 6 0.000016020 0.000015896 0.000013089 18 6 -0.000000488 -0.000015446 -0.000002334 19 6 -0.000022287 -0.000004046 -0.000028277 20 6 0.000029221 -0.000016527 0.000038766 21 6 0.000005135 0.000022709 -0.000026577 22 6 -0.000009896 -0.000024153 0.000001938 23 6 -0.000005748 -0.000005413 0.000023599 24 6 0.000003853 0.000005057 -0.000012918 25 6 0.000007804 -0.000002033 -0.000005416 26 6 -0.000007819 0.000013298 0.000011332 27 6 0.000005821 0.000002255 -0.000020558 28 6 -0.000005441 0.000002708 -0.000007838 29 6 0.000002246 -0.000018065 0.000000261 30 6 0.000006439 0.000004258 0.000004262 31 6 0.000013142 0.000009608 0.000033290 32 1 -0.000002168 0.000000652 -0.000000400 33 1 -0.000001695 -0.000009590 -0.000008140 34 1 -0.000001241 0.000000309 -0.000014438 35 1 -0.000000371 0.000007968 0.000001596 36 1 0.000005747 0.000002356 0.000003858 37 1 0.000003302 -0.000002888 0.000000626 38 1 -0.000001014 -0.000006701 -0.000002207 39 1 0.000000687 -0.000002664 0.000006180 40 1 0.000000562 0.000005089 0.000003208 41 1 0.000001855 0.000000061 -0.000001447 42 1 -0.000004426 0.000007304 -0.000001374 43 1 0.000003651 -0.000009642 -0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101602 RMS 0.000017910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045323 RMS 0.000008499 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= -9.23D-08 DEPred=-1.12D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 3.55D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00195 0.00256 0.00870 0.01139 0.01181 Eigenvalues --- 0.01328 0.01473 0.01556 0.01706 0.01753 Eigenvalues --- 0.01785 0.01820 0.01998 0.02028 0.02061 Eigenvalues --- 0.02063 0.02072 0.02127 0.02134 0.02169 Eigenvalues --- 0.02171 0.02176 0.02198 0.02206 0.02224 Eigenvalues --- 0.02248 0.02283 0.02318 0.02359 0.02375 Eigenvalues --- 0.02486 0.02502 0.02532 0.03358 0.04441 Eigenvalues --- 0.05501 0.06056 0.06677 0.07003 0.07481 Eigenvalues --- 0.07828 0.08410 0.09438 0.12316 0.13114 Eigenvalues --- 0.15750 0.15885 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16057 0.16179 Eigenvalues --- 0.16394 0.17630 0.20309 0.22036 0.22168 Eigenvalues --- 0.22898 0.23084 0.23557 0.23645 0.23728 Eigenvalues --- 0.23845 0.24089 0.24407 0.24898 0.24984 Eigenvalues --- 0.25016 0.25132 0.25206 0.25833 0.25865 Eigenvalues --- 0.27279 0.27933 0.31239 0.32734 0.34198 Eigenvalues --- 0.34358 0.34937 0.35069 0.35125 0.35312 Eigenvalues --- 0.35361 0.35441 0.35463 0.35517 0.35658 Eigenvalues --- 0.35790 0.35893 0.36031 0.36668 0.37863 Eigenvalues --- 0.39910 0.41018 0.41638 0.41747 0.42359 Eigenvalues --- 0.43549 0.44334 0.44394 0.45426 0.45687 Eigenvalues --- 0.46543 0.46637 0.46801 0.47018 0.48547 Eigenvalues --- 0.49209 0.49509 0.51567 0.52063 0.52154 Eigenvalues --- 0.53733 0.53975 0.54536 0.55581 0.56882 Eigenvalues --- 0.60306 0.68079 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.37071659D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45238 -0.08883 -0.25884 -0.14135 -0.01258 RFO-DIIS coefs: 0.04598 0.00190 -0.00527 0.00661 Iteration 1 RMS(Cart)= 0.00132736 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35073 -0.00001 -0.00011 0.00002 -0.00009 3.35064 R2 3.18668 0.00002 -0.00014 0.00011 -0.00003 3.18665 R3 2.54606 0.00000 0.00006 -0.00004 0.00003 2.54608 R4 2.59280 -0.00001 0.00002 -0.00006 -0.00004 2.59276 R5 1.82726 0.00003 -0.00003 0.00006 0.00002 1.82728 R6 2.66212 -0.00005 -0.00006 -0.00002 -0.00008 2.66203 R7 2.56903 -0.00001 0.00001 -0.00002 -0.00001 2.56901 R8 2.49555 -0.00002 0.00009 -0.00006 0.00003 2.49557 R9 2.55564 -0.00002 0.00003 -0.00004 -0.00001 2.55563 R10 2.49596 0.00001 0.00000 0.00000 0.00001 2.49596 R11 2.54595 0.00001 -0.00007 0.00004 -0.00003 2.54593 R12 2.72431 -0.00001 0.00007 -0.00005 0.00002 2.72433 R13 2.53565 0.00000 0.00003 -0.00002 0.00001 2.53566 R14 2.53065 -0.00001 -0.00002 0.00001 -0.00001 2.53064 R15 2.19726 -0.00002 0.00000 -0.00001 -0.00001 2.19725 R16 2.04421 -0.00000 0.00002 -0.00001 0.00001 2.04422 R17 2.04138 0.00000 0.00001 0.00001 0.00001 2.04139 R18 2.92874 -0.00000 0.00002 -0.00003 -0.00001 2.92872 R19 2.05578 0.00001 0.00000 0.00001 0.00002 2.05580 R20 2.06496 0.00001 0.00001 0.00001 0.00002 2.06498 R21 2.95843 0.00003 -0.00012 0.00015 0.00003 2.95846 R22 2.79328 -0.00001 -0.00005 0.00000 -0.00005 2.79323 R23 2.64305 0.00002 -0.00000 0.00004 0.00003 2.64308 R24 2.63829 -0.00003 0.00002 -0.00003 -0.00001 2.63828 R25 2.62196 -0.00000 -0.00000 0.00000 -0.00000 2.62195 R26 2.04751 0.00000 0.00001 -0.00000 0.00001 2.04752 R27 2.63988 -0.00002 -0.00006 0.00001 -0.00004 2.63984 R28 2.61282 -0.00001 0.00009 -0.00008 0.00001 2.61283 R29 2.05943 0.00000 0.00001 -0.00000 0.00001 2.05944 R30 2.58578 0.00002 0.00006 -0.00001 0.00006 2.58584 R31 2.61264 0.00001 -0.00002 0.00003 0.00001 2.61265 R32 2.05060 0.00000 0.00001 -0.00000 0.00001 2.05061 R33 2.65287 0.00000 0.00008 -0.00004 0.00004 2.65291 R34 2.04396 0.00000 0.00001 -0.00000 0.00001 2.04398 R35 2.78061 -0.00000 -0.00004 0.00001 -0.00003 2.78058 R36 2.64897 -0.00000 -0.00001 0.00000 -0.00001 2.64896 R37 2.65022 0.00000 -0.00004 0.00002 -0.00002 2.65021 R38 2.61942 -0.00001 0.00004 -0.00003 0.00001 2.61943 R39 2.04953 0.00001 -0.00001 0.00001 0.00001 2.04954 R40 2.64881 -0.00000 -0.00003 0.00001 -0.00002 2.64879 R41 2.04918 0.00001 -0.00001 0.00001 0.00001 2.04919 R42 2.65010 -0.00001 -0.00001 -0.00001 -0.00002 2.65009 R43 2.70217 0.00001 0.00002 0.00001 0.00003 2.70220 R44 2.61771 0.00000 0.00003 -0.00002 0.00002 2.61773 R45 2.04950 0.00001 -0.00001 0.00002 0.00000 2.04951 R46 2.04870 0.00000 0.00001 -0.00000 0.00001 2.04871 A1 1.55403 0.00000 0.00002 -0.00000 0.00001 1.55405 A2 1.90554 -0.00000 0.00000 -0.00000 -0.00000 1.90554 A3 1.78752 -0.00001 0.00007 -0.00007 -0.00001 1.78751 A4 1.78550 -0.00002 0.00011 -0.00013 -0.00002 1.78548 A5 1.91541 0.00001 -0.00004 0.00006 0.00003 1.91543 A6 2.11241 -0.00001 0.00009 -0.00007 0.00002 2.11243 A7 2.25485 -0.00001 -0.00006 0.00001 -0.00005 2.25480 A8 1.95826 -0.00000 -0.00001 0.00000 -0.00001 1.95825 A9 2.01073 0.00002 -0.00012 0.00014 0.00002 2.01074 A10 2.15127 -0.00001 0.00004 -0.00006 -0.00002 2.15125 A11 2.12117 -0.00001 0.00008 -0.00008 0.00000 2.12117 A12 1.92561 -0.00000 -0.00002 0.00000 -0.00001 1.92560 A13 2.21599 -0.00001 0.00006 -0.00007 -0.00001 2.21598 A14 2.14159 0.00001 -0.00004 0.00007 0.00003 2.14161 A15 1.95938 -0.00000 0.00001 -0.00003 -0.00002 1.95936 A16 1.87822 0.00000 -0.00005 0.00005 -0.00000 1.87822 A17 1.90793 -0.00000 -0.00002 -0.00003 -0.00005 1.90787 A18 1.92100 -0.00000 0.00007 -0.00003 0.00003 1.92103 A19 1.88393 0.00000 0.00004 -0.00000 0.00003 1.88396 A20 1.91328 0.00000 -0.00004 0.00005 0.00001 1.91329 A21 1.83614 0.00000 0.00001 0.00006 0.00006 1.83620 A22 1.95362 0.00001 0.00000 0.00004 0.00004 1.95367 A23 1.95680 0.00001 -0.00006 0.00014 0.00008 1.95688 A24 1.93317 -0.00000 0.00006 -0.00010 -0.00004 1.93313 A25 1.93608 0.00000 0.00001 -0.00001 0.00000 1.93608 A26 1.85007 -0.00002 -0.00001 -0.00013 -0.00014 1.84993 A27 2.09273 0.00001 0.00001 0.00002 0.00003 2.09275 A28 2.12757 -0.00002 0.00008 -0.00010 -0.00002 2.12755 A29 2.06159 0.00001 -0.00008 0.00007 -0.00001 2.06158 A30 2.07617 -0.00001 0.00001 -0.00003 -0.00002 2.07615 A31 2.13595 0.00002 0.00006 0.00005 0.00010 2.13606 A32 2.06952 -0.00000 -0.00006 -0.00002 -0.00009 2.06943 A33 2.06469 0.00000 -0.00002 0.00001 -0.00000 2.06468 A34 2.09001 -0.00001 0.00003 -0.00004 -0.00001 2.09000 A35 2.12722 0.00001 -0.00000 0.00002 0.00002 2.12724 A36 2.07053 -0.00000 0.00011 -0.00008 0.00003 2.07056 A37 2.06589 0.00001 -0.00009 0.00009 0.00000 2.06589 A38 2.14528 -0.00001 -0.00002 -0.00001 -0.00003 2.14525 A39 2.08743 0.00001 -0.00021 0.00016 -0.00005 2.08738 A40 2.05193 -0.00000 -0.00007 0.00005 -0.00002 2.05191 A41 2.09127 0.00001 -0.00007 0.00007 -0.00000 2.09127 A42 2.13931 -0.00001 0.00015 -0.00013 0.00002 2.13933 A43 2.23065 -0.00000 -0.00002 0.00005 0.00003 2.23068 A44 2.04177 0.00000 0.00003 -0.00001 0.00001 2.04178 A45 2.01075 -0.00000 -0.00001 -0.00004 -0.00005 2.01071 A46 1.96645 0.00000 0.00002 0.00000 0.00002 1.96646 A47 2.19059 0.00000 -0.00002 0.00004 0.00002 2.19061 A48 2.12488 -0.00000 0.00000 -0.00004 -0.00003 2.12485 A49 1.94932 -0.00001 0.00003 -0.00004 -0.00001 1.94931 A50 2.09909 0.00000 -0.00007 0.00002 -0.00004 2.09904 A51 2.23474 0.00001 0.00004 0.00001 0.00005 2.23479 A52 1.99667 0.00001 -0.00006 0.00004 -0.00002 1.99665 A53 2.09839 -0.00001 0.00000 -0.00004 -0.00004 2.09835 A54 2.18808 0.00000 0.00006 0.00000 0.00006 2.18813 A55 2.12266 0.00000 0.00000 0.00001 0.00001 2.12266 A56 2.08066 0.00000 -0.00001 0.00001 0.00000 2.08066 A57 2.07987 -0.00000 0.00001 -0.00002 -0.00001 2.07986 A58 2.10536 0.00000 -0.00001 0.00001 0.00000 2.10536 A59 2.10860 -0.00000 0.00002 -0.00001 0.00001 2.10861 A60 2.06921 -0.00000 -0.00002 0.00000 -0.00001 2.06920 A61 2.08958 0.00000 -0.00000 0.00001 0.00001 2.08959 A62 2.09932 -0.00000 -0.00001 0.00000 -0.00000 2.09932 A63 2.09428 -0.00000 0.00001 -0.00001 -0.00001 2.09427 A64 2.09642 -0.00001 0.00001 -0.00002 -0.00001 2.09640 A65 2.09253 0.00000 0.00000 0.00001 0.00001 2.09254 A66 2.09424 0.00000 -0.00001 0.00001 0.00000 2.09424 A67 2.08886 0.00000 -0.00001 0.00002 0.00001 2.08887 A68 2.09386 -0.00000 0.00001 -0.00002 -0.00001 2.09385 A69 2.10046 -0.00000 0.00000 -0.00000 0.00000 2.10047 A70 2.10627 -0.00000 0.00001 -0.00000 0.00000 2.10628 A71 2.07884 -0.00000 0.00002 -0.00001 0.00001 2.07885 A72 2.09807 0.00000 -0.00003 0.00001 -0.00001 2.09806 A73 3.14146 0.00000 0.00001 0.00002 0.00003 3.14149 A74 3.14161 -0.00002 0.00007 -0.00026 -0.00019 3.14143 D1 -0.00650 0.00000 0.00011 -0.00004 0.00007 -0.00643 D2 3.08146 0.00000 0.00025 -0.00007 0.00018 3.08164 D3 0.00079 -0.00000 -0.00005 0.00004 -0.00001 0.00078 D4 3.13394 0.00000 0.00008 0.00003 0.00012 3.13405 D5 -2.88414 -0.00000 0.00081 -0.00033 0.00048 -2.88367 D6 -0.78344 -0.00000 0.00088 -0.00040 0.00049 -0.78296 D7 1.29305 -0.00001 0.00083 -0.00044 0.00039 1.29344 D8 0.00242 -0.00001 0.00007 -0.00019 -0.00012 0.00229 D9 3.13651 -0.00000 -0.00003 0.00000 -0.00002 3.13648 D10 -0.00467 0.00001 -0.00005 0.00014 0.00009 -0.00458 D11 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D12 -0.00370 -0.00000 0.00002 -0.00007 -0.00004 -0.00374 D13 -3.11379 -0.00000 0.00009 -0.00005 0.00004 -3.11375 D14 0.00077 0.00001 -0.00006 0.00016 0.00011 0.00088 D15 -3.13346 -0.00000 0.00003 -0.00003 0.00001 -3.13345 D16 0.00556 -0.00000 0.00002 -0.00005 -0.00003 0.00553 D17 -3.13750 0.00000 -0.00003 0.00008 0.00005 -3.13745 D18 3.11232 -0.00000 -0.00005 -0.00006 -0.00012 3.11220 D19 -0.03073 0.00000 -0.00010 0.00006 -0.00004 -0.03077 D20 1.78279 -0.00000 -0.00009 0.00002 -0.00006 1.78273 D21 -0.33362 0.00000 -0.00014 0.00005 -0.00009 -0.33371 D22 -2.41037 -0.00000 -0.00005 -0.00002 -0.00007 -2.41044 D23 -1.32055 -0.00000 -0.00001 0.00004 0.00003 -1.32051 D24 2.84623 0.00000 -0.00006 0.00006 0.00000 2.84623 D25 0.76948 -0.00000 0.00003 -0.00000 0.00002 0.76950 D26 0.01060 -0.00000 -0.00014 0.00004 -0.00011 0.01050 D27 -3.07964 -0.00000 -0.00027 0.00005 -0.00022 -3.07986 D28 -0.01018 0.00000 0.00010 -0.00001 0.00010 -0.01008 D29 -3.14138 0.00000 0.00004 -0.00001 0.00003 -3.14134 D30 1.13981 -0.00000 -0.00001 -0.00014 -0.00015 1.13966 D31 -0.97433 -0.00001 -0.00005 -0.00016 -0.00021 -0.97454 D32 -3.02381 0.00001 -0.00008 0.00006 -0.00002 -3.02383 D33 -3.05170 -0.00000 -0.00002 -0.00012 -0.00014 -3.05184 D34 1.11735 -0.00001 -0.00006 -0.00014 -0.00021 1.11714 D35 -0.93214 0.00001 -0.00009 0.00008 -0.00001 -0.93215 D36 -0.96414 0.00000 -0.00002 -0.00008 -0.00009 -0.96423 D37 -3.07828 -0.00001 -0.00006 -0.00010 -0.00016 -3.07844 D38 1.15542 0.00001 -0.00008 0.00012 0.00004 1.15546 D39 -0.04472 -0.00000 0.00034 -0.00027 0.00007 -0.04465 D40 -3.13058 -0.00000 0.00015 -0.00005 0.00010 -3.13048 D41 1.99846 -0.00000 0.00039 -0.00025 0.00015 1.99861 D42 -1.08741 0.00000 0.00020 -0.00002 0.00018 -1.08723 D43 -2.18323 -0.00001 0.00043 -0.00039 0.00004 -2.18319 D44 1.01409 -0.00001 0.00024 -0.00016 0.00007 1.01417 D45 0.10967 -0.00000 -0.00060 0.00005 -0.00055 0.10912 D46 -3.02598 0.00000 -0.00049 0.00013 -0.00036 -3.02634 D47 -1.93742 -0.00001 -0.00057 -0.00011 -0.00067 -1.93810 D48 1.21012 -0.00001 -0.00047 -0.00002 -0.00049 1.20963 D49 2.24616 0.00000 -0.00064 0.00010 -0.00054 2.24562 D50 -0.88949 0.00000 -0.00053 0.00018 -0.00036 -0.88984 D51 -3.11026 0.00000 -0.00019 0.00016 -0.00003 -3.11030 D52 -0.02928 -0.00000 0.00000 -0.00006 -0.00005 -0.02933 D53 -0.02231 0.00000 -0.00000 -0.00006 -0.00006 -0.02238 D54 3.05868 -0.00000 0.00019 -0.00027 -0.00008 3.05859 D55 0.05643 -0.00000 0.00018 -0.00003 0.00015 0.05658 D56 -3.12494 -0.00000 0.00036 -0.00026 0.00010 -3.12484 D57 -3.03039 -0.00000 -0.00001 0.00019 0.00018 -3.03021 D58 0.07142 -0.00000 0.00017 -0.00004 0.00013 0.07155 D59 3.14000 0.00000 -0.00022 0.00013 -0.00009 3.13992 D60 -0.05593 0.00000 -0.00011 0.00008 -0.00004 -0.05597 D61 0.05669 0.00001 -0.00041 0.00034 -0.00008 0.05661 D62 -3.13925 0.00000 -0.00030 0.00028 -0.00002 -3.13927 D63 -3.10973 -0.00000 0.00019 -0.00006 0.00013 -3.10960 D64 0.08865 -0.00000 0.00022 -0.00006 0.00015 0.08880 D65 0.08698 -0.00000 0.00008 -0.00000 0.00008 0.08705 D66 -2.99783 -0.00000 0.00011 -0.00001 0.00010 -2.99773 D67 -0.03806 -0.00000 0.00009 -0.00010 -0.00001 -0.03807 D68 3.04401 -0.00000 0.00005 -0.00009 -0.00004 3.04398 D69 3.06013 0.00000 -0.00003 -0.00011 -0.00014 3.05999 D70 -0.04082 0.00000 -0.00022 0.00013 -0.00009 -0.04091 D71 0.07712 0.00001 -0.00011 0.00030 0.00019 0.07731 D72 -3.12269 0.00001 0.00004 0.00027 0.00032 -3.12237 D73 -3.07033 0.00000 -0.00021 0.00022 0.00001 -3.07032 D74 0.01305 0.00000 -0.00006 0.00019 0.00014 0.01319 D75 0.00512 0.00000 -0.00002 -0.00003 -0.00004 0.00508 D76 3.13570 0.00000 0.00005 -0.00002 0.00003 3.13573 D77 -3.12721 -0.00000 -0.00016 -0.00002 -0.00019 -3.12739 D78 0.00337 -0.00000 -0.00010 -0.00002 -0.00012 0.00325 D79 -3.06680 -0.00001 -0.00122 -0.00039 -0.00161 -3.06841 D80 0.07450 -0.00001 -0.00120 -0.00034 -0.00154 0.07296 D81 0.08641 -0.00001 -0.00129 -0.00040 -0.00168 0.08472 D82 -3.05548 -0.00001 -0.00127 -0.00035 -0.00161 -3.05709 D83 -3.13886 0.00000 -0.00002 0.00003 0.00001 -3.13885 D84 0.00906 -0.00000 -0.00012 0.00000 -0.00012 0.00894 D85 0.00303 -0.00000 -0.00004 -0.00002 -0.00006 0.00297 D86 -3.13224 -0.00000 -0.00014 -0.00005 -0.00018 -3.13243 D87 3.13914 -0.00000 0.00001 -0.00003 -0.00001 3.13913 D88 -0.00114 -0.00000 0.00002 -0.00004 -0.00002 -0.00116 D89 -0.00273 0.00000 0.00003 0.00002 0.00005 -0.00268 D90 3.14016 0.00000 0.00004 0.00001 0.00005 3.14021 D91 -0.00111 0.00000 0.00002 0.00001 0.00002 -0.00109 D92 -3.14063 -0.00000 -0.00002 -0.00000 -0.00002 -3.14065 D93 3.13430 0.00000 0.00012 0.00003 0.00015 3.13445 D94 -0.00522 0.00000 0.00008 0.00003 0.00011 -0.00511 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00113 D96 3.14123 0.00000 -0.00001 -0.00000 -0.00001 3.14122 D97 3.13839 0.00000 0.00004 0.00001 0.00006 3.13844 D98 -0.00243 0.00000 0.00003 0.00001 0.00003 -0.00239 D99 0.00143 -0.00000 -0.00002 -0.00000 -0.00002 0.00141 D100 -3.14098 -0.00000 0.00000 -0.00001 -0.00001 -3.14099 D101 -3.14094 -0.00000 0.00000 0.00000 0.00000 -3.14093 D102 -0.00017 -0.00000 0.00002 -0.00000 0.00002 -0.00015 D103 0.00052 0.00000 -0.00000 -0.00001 -0.00001 0.00051 D104 3.14080 0.00000 -0.00001 0.00000 -0.00001 3.14079 D105 -3.14025 -0.00000 -0.00002 -0.00001 -0.00003 -3.14027 D106 0.00003 -0.00000 -0.00003 0.00001 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.007853 0.000006 NO RMS Displacement 0.001327 0.000004 NO Predicted change in Energy=-6.346620D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182996 5.351645 7.720971 2 9 0 -0.343232 7.431353 1.442303 3 9 0 2.945583 10.163646 4.811010 4 8 0 2.709601 5.928219 5.037161 5 1 0 1.762353 5.741371 4.984152 6 7 0 5.186540 6.072742 1.641951 7 7 0 4.921016 8.138865 2.526685 8 7 0 4.748501 7.189312 3.474063 9 7 0 1.874507 7.724046 8.748006 10 7 0 -0.087334 9.150928 15.955502 11 6 0 5.181260 7.418652 1.450536 12 6 0 4.906252 5.967752 2.928187 13 6 0 4.405442 7.544459 4.828516 14 6 0 2.902108 7.320503 5.131432 15 6 0 2.008058 8.104810 4.113354 16 6 0 1.192258 7.405038 3.218348 17 6 0 0.436441 8.118846 2.299482 18 6 0 0.416956 9.515593 2.286452 19 6 0 1.254473 10.198010 3.149350 20 6 0 2.043541 9.497386 4.020515 21 6 0 2.549598 7.841841 6.468880 22 6 0 2.193845 7.120080 7.593140 23 6 0 1.754469 5.499997 9.345154 24 6 0 1.635189 6.844950 9.729464 25 6 0 1.268428 7.317332 11.073867 26 6 0 1.096267 6.428084 12.143706 27 6 0 0.747421 6.895323 13.401235 28 6 0 0.566154 8.270030 13.606256 29 6 0 0.738460 9.168672 12.543532 30 6 0 1.086786 8.690921 11.290808 31 6 0 0.205817 8.755942 14.901937 32 1 0 5.380828 7.882597 0.493914 33 1 0 4.809514 5.056149 3.499657 34 1 0 1.169443 6.322506 3.178581 35 1 0 -0.297296 10.017396 1.633976 36 1 0 2.562469 8.919378 6.596434 37 1 0 1.599428 4.617400 9.950875 38 1 0 1.238305 5.361460 12.007946 39 1 0 0.616537 6.202482 14.225087 40 1 0 0.598154 10.231926 12.704961 41 1 0 1.221443 9.377943 10.463036 42 1 0 4.662559 8.592099 4.969330 43 1 0 4.983862 6.928317 5.521246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080162 0.000000 3 F 5.674924 5.443337 0.000000 4 O 2.795100 4.949970 4.248020 0.000000 5 H 2.796248 4.453563 4.581106 0.966955 0.000000 6 N 6.818779 5.697724 5.639177 4.205183 4.796371 7 N 6.499689 5.421140 3.635962 4.009963 4.665220 8 N 5.291036 5.487475 3.726205 2.861947 3.646092 9 N 2.603507 7.640506 4.753818 4.206274 4.255605 10 N 9.348606 14.616954 11.594131 11.722579 11.636878 11 C 7.251239 5.524512 4.881191 4.603734 5.195060 12 C 5.546755 5.648633 4.999477 3.045424 3.763289 13 C 4.256054 5.833449 2.998605 2.351944 3.203322 14 C 3.331552 4.914692 2.861472 1.408688 1.953047 15 C 4.541522 3.621687 2.367379 2.466400 2.530712 16 C 5.046940 2.347927 3.636019 2.791309 2.492160 17 C 6.332488 1.347328 4.096923 4.178635 3.823335 18 C 7.070457 2.373716 3.631436 5.068716 4.830366 19 C 6.726747 3.622301 2.371107 4.890025 4.846244 20 C 5.558776 4.075826 1.372030 3.770432 3.887842 21 C 2.811264 5.814072 2.880298 2.395280 2.690008 22 C 1.773082 6.660814 4.191497 2.866978 2.982254 23 C 1.686301 8.401520 6.612627 4.433334 4.367683 24 C 2.562049 8.540202 6.076353 4.900251 4.873606 25 C 3.992777 9.766140 7.080800 6.359908 6.309695 26 C 4.679774 10.844295 8.434620 7.304498 7.223189 27 C 6.058813 12.020520 9.450175 8.645413 8.556224 28 C 6.765185 12.226697 9.306117 9.138262 9.064529 29 C 6.317710 11.288295 8.102669 8.410204 8.362952 30 C 5.009608 10.031177 6.900132 7.026674 6.995008 31 C 8.189307 13.535795 10.550580 10.563084 10.482027 32 H 8.298325 5.819615 5.456273 5.621044 6.151459 33 H 4.980503 6.035320 5.592889 2.744824 3.458098 34 H 4.754279 2.555854 4.535841 2.445786 1.987297 35 H 8.060557 2.593543 4.542158 6.111012 5.809494 36 H 3.759960 6.101015 2.209687 3.376390 3.652310 37 H 2.419119 9.169954 7.680572 5.205316 5.094918 38 H 4.389839 10.882027 8.818825 7.146871 7.053555 39 H 6.743978 12.877533 10.475692 9.427307 9.323111 40 H 7.153252 11.643748 8.235869 9.042967 9.007293 41 H 4.965337 9.360077 5.961156 6.599646 6.598136 42 H 4.921412 6.232591 2.332988 3.303770 4.066702 43 H 3.894808 6.728205 3.889263 2.531165 3.474972 6 7 8 9 10 6 N 0.000000 7 N 2.263210 0.000000 8 N 2.189804 1.352382 0.000000 9 N 8.012015 6.939606 6.029946 0.000000 10 N 15.561706 14.368053 13.528471 7.604788 0.000000 11 C 1.359464 1.320806 2.081956 8.017540 15.529098 12 C 1.320601 2.207975 1.347247 6.793109 14.310116 13 C 3.595868 2.432604 1.441653 4.669077 12.106840 14 C 4.353391 3.395646 2.484602 3.781325 11.377508 15 C 4.509976 3.317228 2.959199 4.652184 12.071516 16 C 4.496035 3.862711 3.571945 5.580712 12.919774 17 C 5.213668 4.490371 4.564816 6.618713 13.704977 18 C 5.917562 4.715894 5.058092 6.861908 13.683209 19 C 5.895018 4.251039 4.622331 6.152226 12.918759 20 C 5.221513 3.515249 3.597587 5.051978 12.128667 21 C 5.777752 4.610071 3.772254 2.379924 9.932930 22 C 6.743129 5.843317 4.847458 1.341815 8.902652 23 C 8.452602 7.967569 6.803508 2.305946 7.772917 24 C 8.866581 8.021901 6.995808 1.339157 6.859166 25 C 10.288909 9.331165 8.359684 2.437700 5.387997 26 C 11.275791 10.490118 9.438273 3.716982 4.831622 27 C 12.596157 11.714142 10.707185 4.858976 3.508396 28 C 13.012326 11.905416 11.014596 5.060878 2.592678 29 C 12.174344 10.903738 10.112050 4.217056 3.510526 30 C 10.805706 9.582063 8.761534 2.832171 4.832135 31 C 14.416462 13.257479 12.397040 6.459118 1.162734 32 H 2.152048 2.099823 3.124383 8.969362 16.449016 33 H 2.150972 3.234539 2.134188 6.578533 13.996228 34 H 4.308211 4.218818 3.694364 5.786184 13.146450 35 H 6.755207 5.617525 6.069930 7.783675 14.349249 36 H 6.287764 4.768102 4.185817 2.555655 9.729708 37 H 9.166439 8.862971 7.647253 3.342725 7.710615 38 H 11.115230 10.543749 9.406895 4.076000 5.630327 39 H 13.387945 12.614703 11.559908 5.822033 3.490430 40 H 12.678418 11.254570 10.568460 4.855516 3.493489 41 H 10.220464 8.843519 8.128713 2.470465 5.650806 42 H 4.206324 2.497746 2.052076 4.775473 11.982059 43 H 3.977689 3.230599 2.077130 4.551181 11.812312 11 12 13 14 15 11 C 0.000000 12 C 2.089066 0.000000 13 C 3.468209 2.519537 0.000000 14 C 4.330492 3.271210 1.549814 0.000000 15 C 4.198884 3.790932 2.563766 1.565550 0.000000 16 C 4.363196 3.992961 3.596752 2.567221 1.398658 17 C 4.870758 5.000169 4.741192 3.838855 2.400064 18 C 5.272050 5.757845 5.124010 4.369018 2.803478 19 C 5.102005 5.592807 4.448543 3.863082 2.424599 20 C 4.557544 4.674036 3.169442 2.590385 1.396119 21 C 5.682298 4.647853 2.494671 1.478115 2.431239 22 C 6.837059 5.517862 3.565726 2.569399 3.621204 23 C 8.817547 7.164495 5.622055 4.731466 5.849879 24 C 9.024655 7.597808 5.672997 4.793030 5.767753 25 C 10.388890 9.022596 6.992628 6.162910 7.043857 26 C 11.489660 9.982669 8.106105 7.295852 8.254049 27 C 12.757430 11.306679 9.343126 8.556465 9.450757 28 C 13.030180 11.754067 9.608085 8.841998 9.603207 29 C 12.077069 10.957701 8.695187 7.939541 8.591366 30 C 10.733794 9.588399 7.354526 6.565923 7.260035 31 C 14.404290 13.162020 10.980817 10.236857 10.957444 32 H 1.081756 3.133295 4.455838 5.288343 4.952302 33 H 3.149367 1.080257 2.849707 3.380560 4.185584 34 H 4.503593 3.761953 3.832381 2.794952 2.180294 35 H 6.066440 6.719487 6.199697 5.453587 3.888439 36 H 5.965778 5.259415 2.900428 2.194991 2.671438 37 H 9.640140 7.878876 6.532989 5.677215 6.812170 38 H 11.455909 9.811393 8.144965 7.341153 8.393037 39 H 13.620020 12.086219 10.220188 9.442901 10.382790 40 H 12.473229 11.503399 9.151846 8.434626 8.962598 41 H 10.037137 9.054345 6.726613 5.956819 6.523656 42 H 3.745389 3.333593 1.087881 2.177709 2.831346 43 H 4.104884 2.766344 1.092738 2.153941 3.495955 16 17 18 19 20 16 C 0.000000 17 C 1.387479 0.000000 18 C 2.433920 1.396943 0.000000 19 C 2.794516 2.390476 1.382650 0.000000 20 C 2.397097 2.728570 2.377622 1.368368 0.000000 21 C 3.549524 4.682525 4.984206 4.271786 2.998569 22 C 4.497019 5.666464 6.087426 5.486651 4.293929 23 C 6.440730 7.631321 8.230385 7.791618 6.664418 24 C 6.550154 7.633115 8.000929 7.394989 6.308270 25 C 7.856378 8.850111 9.098134 8.431873 7.423154 26 C 8.979180 10.010135 10.351794 9.753759 8.735226 27 C 10.205336 11.173301 11.424248 10.782671 9.820823 28 C 10.442646 11.308529 11.389103 10.655411 9.776273 29 C 9.501335 10.302131 10.267980 9.464484 8.628621 30 C 8.174914 9.032949 9.066818 8.281472 7.377189 31 C 11.802722 12.620656 12.640100 11.887074 11.060394 32 H 5.019434 5.269046 5.524481 5.425798 5.116830 33 H 4.322147 5.472138 6.375976 6.260972 5.257993 34 H 1.083503 2.130011 3.399697 3.876547 3.398936 35 H 3.399032 2.141438 1.089810 2.176457 3.383119 36 H 3.947425 4.860519 4.851252 3.902325 2.690490 37 H 7.298194 8.494497 9.172454 8.804711 7.692898 38 H 9.024154 10.124250 10.603720 10.092928 9.030689 39 H 11.087195 12.079940 12.391431 11.791657 10.817857 40 H 9.916656 10.619098 10.444678 9.578183 8.834494 41 H 7.508575 8.297299 8.217218 7.359592 6.495859 42 H 4.064238 5.021168 5.106449 4.184056 2.929002 43 H 4.461710 5.698786 6.165592 5.497738 4.183037 21 22 23 24 25 21 C 0.000000 22 C 1.382555 0.000000 23 C 3.793338 2.426371 0.000000 24 C 3.530063 2.225236 1.403859 0.000000 25 C 4.808577 3.607044 2.554876 1.471421 0.000000 26 C 6.026154 4.731933 3.021005 2.508541 1.401769 27 C 7.225046 5.989710 4.406005 3.777906 2.422020 28 C 7.420211 6.334772 5.219404 4.266522 2.795321 29 C 6.476271 5.551689 4.972029 3.758029 2.422445 30 C 5.109965 4.167237 3.796494 2.479143 1.402428 31 C 8.800303 7.748988 6.623998 5.696444 4.225264 32 H 6.611939 7.819034 9.857571 10.020075 11.365156 33 H 4.656564 5.278081 6.610608 7.217108 8.661461 34 H 3.878050 4.601505 6.248631 6.588166 7.958330 35 H 6.017818 7.078972 9.169454 8.907066 9.942504 36 H 1.085137 2.089684 4.460997 3.870269 4.928337 37 H 4.839848 3.489363 1.081625 2.238812 2.942840 38 H 6.209109 4.847300 2.715894 2.747679 2.167682 39 H 8.159839 6.878417 5.059854 4.654143 3.405589 40 H 6.957682 6.193587 5.917476 4.626082 3.406552 41 H 4.480724 3.778864 4.070902 2.669338 2.149754 42 H 2.697432 3.891756 6.096386 5.905622 7.100038 43 H 2.767342 3.480476 5.204935 5.378630 6.692338 26 27 28 29 30 26 C 0.000000 27 C 1.386140 0.000000 28 C 2.410982 1.401681 0.000000 29 C 2.792616 2.429784 1.402366 0.000000 30 C 2.418255 2.791638 2.410292 1.385241 0.000000 31 C 3.717480 2.450988 1.429945 2.452780 3.717605 32 H 12.497629 13.749258 13.973715 12.976858 11.647536 33 H 9.507366 10.859301 11.422718 10.736759 9.368687 34 H 8.966045 10.247384 10.625122 9.797382 8.451298 35 H 11.192837 12.219131 12.129894 10.991429 9.845284 36 H 6.255280 7.327791 7.317414 6.225522 4.926153 37 H 2.887951 4.221355 5.269836 5.308221 4.318773 38 H 1.084571 2.129544 3.386173 3.877056 3.409187 39 H 2.147832 1.084386 2.158760 3.411858 3.876011 40 H 3.877156 3.411744 2.159258 1.084553 2.147856 41 H 3.397350 3.875708 3.396573 2.146050 1.084130 42 H 8.298980 9.450099 9.564558 8.549826 7.263401 43 H 7.695493 8.946661 9.310410 8.506182 7.182048 31 32 33 34 35 31 C 0.000000 32 H 15.334099 0.000000 33 H 12.841125 4.165296 0.000000 34 H 12.011963 5.232312 3.867411 0.000000 35 H 13.337285 6.172374 7.360315 4.264896 0.000000 36 H 8.634924 6.801382 5.437258 4.512868 5.831799 37 H 6.601719 10.695541 7.219097 6.996873 10.095956 38 H 4.578616 12.493580 9.232428 8.881781 11.474103 39 H 2.673383 14.631007 11.572813 11.060986 13.188053 40 H 2.675661 13.323024 11.369337 10.313188 11.109210 41 H 4.595892 10.905041 8.946552 7.899473 8.981523 42 H 10.887887 4.587880 3.832032 4.534279 6.144608 43 H 10.684910 5.132474 2.760839 4.517176 7.248717 36 37 38 39 40 36 H 0.000000 37 H 5.539561 0.000000 38 H 6.610345 2.217110 0.000000 39 H 8.328537 4.663416 2.451455 0.000000 40 H 6.549459 6.333281 4.961559 4.306686 0.000000 41 H 4.118160 4.802911 4.303390 4.960090 2.478710 42 H 2.676743 7.070841 8.467860 10.380251 8.890917 43 H 3.314136 6.034596 7.652550 9.765102 9.041793 41 42 43 41 H 0.000000 42 H 6.529903 0.000000 43 H 6.676657 1.782138 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149821 0.0583507 0.0551933 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4759776349 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001574 -0.000926 0.000554 Rot= 1.000000 0.000016 -0.000004 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2885 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3085 2935. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425726 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013119 0.000004633 -0.000026043 2 9 -0.000004245 0.000009074 0.000009779 3 9 -0.000005592 0.000003589 0.000004307 4 8 0.000016735 0.000034775 -0.000010280 5 1 -0.000018892 -0.000005771 0.000011907 6 7 0.000000737 -0.000000018 0.000008515 7 7 -0.000003934 0.000015492 0.000015115 8 7 -0.000003916 0.000016776 -0.000004534 9 7 -0.000011410 -0.000002458 0.000001955 10 7 0.000002089 -0.000003206 -0.000008473 11 6 -0.000006166 -0.000031711 0.000014462 12 6 0.000002921 -0.000001800 -0.000021842 13 6 0.000013519 0.000011860 -0.000013633 14 6 0.000031976 -0.000071674 0.000022642 15 6 -0.000030457 0.000055868 -0.000025121 16 6 -0.000015414 -0.000024285 0.000005402 17 6 0.000016014 -0.000007863 0.000003063 18 6 -0.000001938 0.000012280 -0.000000791 19 6 -0.000010453 -0.000018668 -0.000015499 20 6 0.000010115 -0.000008621 0.000015200 21 6 -0.000003946 0.000022816 -0.000009878 22 6 -0.000008627 -0.000005546 -0.000000722 23 6 -0.000008242 0.000001777 0.000037471 24 6 0.000008032 -0.000008116 -0.000022512 25 6 0.000005135 -0.000008414 0.000000328 26 6 -0.000008769 0.000008422 0.000017714 27 6 0.000007325 -0.000009782 -0.000018225 28 6 -0.000003240 0.000008982 0.000005342 29 6 0.000004664 -0.000013240 -0.000008612 30 6 0.000002595 0.000017293 0.000011530 31 6 0.000005514 0.000002594 0.000010085 32 1 -0.000002913 0.000000640 0.000002318 33 1 -0.000000718 -0.000004176 -0.000009587 34 1 0.000003620 0.000002248 -0.000007667 35 1 0.000002279 0.000005211 0.000002790 36 1 0.000005721 -0.000001972 -0.000000115 37 1 0.000003543 0.000001512 -0.000000268 38 1 -0.000001376 -0.000001277 -0.000000259 39 1 0.000001263 -0.000001220 0.000003534 40 1 0.000001266 0.000003439 0.000001834 41 1 0.000001435 -0.000002174 0.000000692 42 1 -0.000007776 -0.000001796 -0.000000223 43 1 -0.000001595 -0.000005492 -0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071674 RMS 0.000014115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036028 RMS 0.000006865 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= -7.96D-08 DEPred=-6.35D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 3.70D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00132 0.00272 0.00853 0.01096 0.01162 Eigenvalues --- 0.01185 0.01476 0.01552 0.01707 0.01749 Eigenvalues --- 0.01785 0.01823 0.01997 0.02027 0.02063 Eigenvalues --- 0.02064 0.02080 0.02127 0.02133 0.02169 Eigenvalues --- 0.02171 0.02176 0.02199 0.02206 0.02223 Eigenvalues --- 0.02247 0.02291 0.02298 0.02361 0.02437 Eigenvalues --- 0.02494 0.02516 0.02524 0.03636 0.04447 Eigenvalues --- 0.05504 0.06331 0.06558 0.06886 0.07379 Eigenvalues --- 0.08117 0.08414 0.09486 0.12429 0.13018 Eigenvalues --- 0.15782 0.15960 0.15986 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16041 0.16059 0.16104 Eigenvalues --- 0.16489 0.17636 0.20509 0.22033 0.22045 Eigenvalues --- 0.22519 0.22988 0.23552 0.23625 0.23762 Eigenvalues --- 0.23901 0.24031 0.24626 0.24930 0.24978 Eigenvalues --- 0.25000 0.25058 0.25385 0.25842 0.26015 Eigenvalues --- 0.27490 0.27968 0.31242 0.32642 0.34331 Eigenvalues --- 0.34468 0.34825 0.34950 0.35221 0.35314 Eigenvalues --- 0.35359 0.35377 0.35442 0.35518 0.35716 Eigenvalues --- 0.35792 0.35878 0.36309 0.37163 0.38163 Eigenvalues --- 0.40149 0.41145 0.41286 0.41837 0.42357 Eigenvalues --- 0.43527 0.44145 0.44434 0.45398 0.46088 Eigenvalues --- 0.46544 0.46646 0.46890 0.47135 0.48696 Eigenvalues --- 0.49028 0.50122 0.51481 0.52086 0.53645 Eigenvalues --- 0.53812 0.54307 0.54556 0.56205 0.57213 Eigenvalues --- 0.60697 0.70110 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.96309998D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.40448 -0.81745 -0.43617 -0.15086 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286455 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000467 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 3.35064 -0.00000 -0.00018 0.00002 -0.00016 3.35048 R2 3.18665 0.00003 -0.00011 0.00012 0.00001 3.18666 R3 2.54608 -0.00001 0.00006 -0.00004 0.00003 2.54611 R4 2.59276 0.00000 -0.00006 -0.00004 -0.00011 2.59265 R5 1.82728 0.00002 0.00003 0.00002 0.00004 1.82732 R6 2.66203 -0.00003 -0.00014 -0.00003 -0.00017 2.66187 R7 2.56901 -0.00001 -0.00001 -0.00002 -0.00003 2.56898 R8 2.49557 -0.00002 0.00009 -0.00004 0.00005 2.49562 R9 2.55563 -0.00002 0.00001 -0.00002 -0.00001 2.55562 R10 2.49596 0.00001 0.00001 0.00001 0.00002 2.49598 R11 2.54593 0.00002 -0.00007 0.00004 -0.00003 2.54590 R12 2.72433 -0.00001 0.00006 -0.00002 0.00004 2.72437 R13 2.53566 0.00000 0.00003 -0.00002 0.00000 2.53567 R14 2.53064 -0.00000 -0.00002 0.00003 0.00001 2.53065 R15 2.19725 -0.00001 -0.00001 -0.00000 -0.00001 2.19723 R16 2.04422 -0.00000 0.00002 -0.00001 0.00001 2.04423 R17 2.04139 -0.00000 0.00002 -0.00001 0.00001 2.04140 R18 2.92872 0.00000 -0.00002 0.00000 -0.00002 2.92871 R19 2.05580 -0.00000 0.00003 -0.00002 0.00002 2.05581 R20 2.06498 0.00000 0.00003 -0.00000 0.00003 2.06500 R21 2.95846 0.00004 -0.00004 0.00018 0.00014 2.95860 R22 2.79323 -0.00000 -0.00008 -0.00002 -0.00010 2.79314 R23 2.64308 0.00001 0.00005 -0.00000 0.00005 2.64313 R24 2.63828 -0.00001 0.00000 -0.00002 -0.00002 2.63826 R25 2.62195 -0.00000 -0.00000 -0.00001 -0.00001 2.62194 R26 2.04752 -0.00000 0.00003 -0.00001 0.00002 2.04754 R27 2.63984 0.00000 -0.00010 0.00005 -0.00004 2.63980 R28 2.61283 -0.00002 0.00005 -0.00007 -0.00002 2.61281 R29 2.05944 -0.00000 0.00003 -0.00001 0.00001 2.05945 R30 2.58584 0.00000 0.00012 -0.00004 0.00008 2.58592 R31 2.61265 0.00001 0.00002 0.00003 0.00005 2.61270 R32 2.05061 -0.00000 0.00003 -0.00001 0.00002 2.05063 R33 2.65291 -0.00001 0.00010 -0.00006 0.00004 2.65295 R34 2.04398 -0.00000 0.00003 -0.00001 0.00001 2.04399 R35 2.78058 0.00001 -0.00006 0.00005 -0.00001 2.78057 R36 2.64896 0.00000 -0.00002 0.00002 -0.00000 2.64896 R37 2.65021 0.00001 -0.00004 0.00003 -0.00001 2.65019 R38 2.61943 -0.00001 0.00003 -0.00003 -0.00000 2.61942 R39 2.04954 0.00000 0.00001 -0.00001 0.00000 2.04955 R40 2.64879 0.00001 -0.00004 0.00002 -0.00002 2.64877 R41 2.04919 0.00000 0.00001 0.00000 0.00001 2.04921 R42 2.65009 -0.00000 -0.00003 0.00000 -0.00002 2.65006 R43 2.70220 -0.00000 0.00006 -0.00002 0.00004 2.70225 R44 2.61773 -0.00001 0.00004 -0.00002 0.00002 2.61775 R45 2.04951 0.00000 0.00000 0.00001 0.00001 2.04952 R46 2.04871 -0.00000 0.00001 -0.00001 0.00000 2.04871 A1 1.55405 0.00000 0.00003 0.00000 0.00003 1.55408 A2 1.90554 0.00000 -0.00002 0.00003 0.00001 1.90555 A3 1.78751 -0.00001 0.00002 -0.00003 -0.00001 1.78750 A4 1.78548 -0.00002 0.00001 -0.00002 -0.00002 1.78546 A5 1.91543 0.00000 0.00003 -0.00001 0.00002 1.91545 A6 2.11243 -0.00001 0.00007 -0.00003 0.00004 2.11247 A7 2.25480 0.00000 -0.00011 0.00005 -0.00006 2.25474 A8 1.95825 0.00000 -0.00000 0.00001 0.00001 1.95826 A9 2.01074 0.00002 -0.00003 0.00004 0.00001 2.01075 A10 2.15125 -0.00001 -0.00001 -0.00000 -0.00002 2.15123 A11 2.12117 -0.00001 0.00004 -0.00003 0.00000 2.12117 A12 1.92560 0.00000 -0.00003 0.00002 -0.00001 1.92559 A13 2.21598 -0.00001 0.00001 -0.00005 -0.00004 2.21593 A14 2.14161 0.00001 0.00002 0.00003 0.00005 2.14167 A15 1.95936 0.00000 -0.00003 0.00002 -0.00001 1.95935 A16 1.87822 0.00000 -0.00002 0.00001 -0.00001 1.87820 A17 1.90787 -0.00000 -0.00010 0.00004 -0.00006 1.90781 A18 1.92103 -0.00001 0.00009 -0.00007 0.00002 1.92105 A19 1.88396 -0.00000 0.00008 -0.00003 0.00005 1.88401 A20 1.91329 0.00000 -0.00001 0.00002 0.00001 1.91330 A21 1.83620 -0.00000 0.00008 0.00005 0.00014 1.83634 A22 1.95367 0.00000 0.00004 -0.00001 0.00003 1.95369 A23 1.95688 0.00000 0.00013 -0.00001 0.00012 1.95700 A24 1.93313 0.00000 -0.00003 -0.00002 -0.00005 1.93308 A25 1.93608 0.00001 0.00001 0.00008 0.00008 1.93617 A26 1.84993 -0.00002 -0.00023 -0.00008 -0.00031 1.84962 A27 2.09275 -0.00001 0.00005 -0.00008 -0.00003 2.09273 A28 2.12755 -0.00000 0.00001 -0.00000 0.00000 2.12755 A29 2.06158 0.00001 -0.00006 0.00008 0.00003 2.06161 A30 2.07615 -0.00001 -0.00002 -0.00002 -0.00004 2.07611 A31 2.13606 0.00001 0.00020 -0.00004 0.00016 2.13622 A32 2.06943 0.00000 -0.00018 0.00005 -0.00013 2.06930 A33 2.06468 0.00000 -0.00002 0.00001 -0.00001 2.06468 A34 2.09000 -0.00001 -0.00000 -0.00002 -0.00002 2.08997 A35 2.12724 0.00001 0.00003 0.00000 0.00003 2.12726 A36 2.07056 -0.00000 0.00009 -0.00009 0.00001 2.07057 A37 2.06589 0.00001 -0.00004 0.00008 0.00003 2.06592 A38 2.14525 -0.00000 -0.00005 0.00001 -0.00005 2.14521 A39 2.08738 0.00001 -0.00017 0.00017 0.00000 2.08738 A40 2.05191 0.00001 -0.00007 0.00010 0.00003 2.05194 A41 2.09127 0.00000 -0.00003 0.00005 0.00002 2.09128 A42 2.13933 -0.00001 0.00010 -0.00014 -0.00004 2.13929 A43 2.23068 -0.00001 0.00009 -0.00005 0.00004 2.23072 A44 2.04178 0.00000 0.00001 0.00002 0.00003 2.04181 A45 2.01071 0.00001 -0.00011 0.00003 -0.00007 2.01063 A46 1.96646 -0.00000 0.00003 -0.00001 0.00002 1.96648 A47 2.19061 -0.00000 0.00006 -0.00003 0.00003 2.19064 A48 2.12485 0.00000 -0.00007 0.00003 -0.00004 2.12481 A49 1.94931 -0.00001 0.00001 -0.00004 -0.00003 1.94929 A50 2.09904 0.00000 -0.00010 0.00002 -0.00008 2.09896 A51 2.23479 0.00000 0.00009 0.00001 0.00011 2.23490 A52 1.99665 0.00001 -0.00006 0.00003 -0.00003 1.99661 A53 2.09835 -0.00000 -0.00006 -0.00001 -0.00007 2.09828 A54 2.18813 -0.00000 0.00013 -0.00002 0.00011 2.18824 A55 2.12266 0.00001 0.00002 0.00002 0.00003 2.12270 A56 2.08066 0.00000 -0.00000 0.00000 0.00000 2.08066 A57 2.07986 -0.00001 -0.00001 -0.00002 -0.00004 2.07983 A58 2.10536 0.00000 0.00000 0.00002 0.00002 2.10538 A59 2.10861 -0.00000 0.00003 -0.00001 0.00002 2.10863 A60 2.06920 -0.00000 -0.00003 -0.00001 -0.00004 2.06916 A61 2.08959 0.00000 0.00002 -0.00000 0.00001 2.08961 A62 2.09932 0.00000 -0.00001 0.00001 -0.00000 2.09931 A63 2.09427 -0.00000 -0.00001 -0.00000 -0.00001 2.09426 A64 2.09640 -0.00000 -0.00002 -0.00001 -0.00003 2.09638 A65 2.09254 0.00000 0.00002 0.00000 0.00002 2.09256 A66 2.09424 0.00000 -0.00000 0.00001 0.00001 2.09424 A67 2.08887 0.00000 0.00000 0.00001 0.00002 2.08888 A68 2.09385 -0.00000 -0.00001 -0.00001 -0.00002 2.09384 A69 2.10047 -0.00000 0.00000 -0.00001 -0.00000 2.10046 A70 2.10628 -0.00000 0.00001 0.00000 0.00001 2.10629 A71 2.07885 -0.00000 0.00002 -0.00001 0.00001 2.07886 A72 2.09806 0.00000 -0.00003 0.00001 -0.00002 2.09804 A73 3.14149 0.00000 0.00003 -0.00000 0.00003 3.14152 A74 3.14143 -0.00001 0.00010 -0.00012 -0.00002 3.14141 D1 -0.00643 0.00000 -0.00001 0.00007 0.00006 -0.00636 D2 3.08164 0.00000 0.00029 -0.00005 0.00024 3.08188 D3 0.00078 -0.00000 0.00013 -0.00009 0.00004 0.00082 D4 3.13405 0.00000 0.00028 0.00002 0.00030 3.13435 D5 -2.88367 -0.00001 0.00142 -0.00075 0.00067 -2.88300 D6 -0.78296 -0.00000 0.00146 -0.00075 0.00071 -0.78225 D7 1.29344 -0.00002 0.00128 -0.00087 0.00041 1.29386 D8 0.00229 0.00000 0.00000 0.00003 0.00004 0.00233 D9 3.13648 0.00000 -0.00006 0.00006 -0.00000 3.13648 D10 -0.00458 -0.00000 0.00002 -0.00008 -0.00006 -0.00464 D11 3.13847 -0.00000 -0.00005 0.00001 -0.00004 3.13843 D12 -0.00374 0.00000 0.00003 -0.00007 -0.00004 -0.00378 D13 -3.11375 -0.00000 0.00019 -0.00010 0.00009 -3.11366 D14 0.00088 -0.00000 -0.00002 0.00002 0.00000 0.00088 D15 -3.13345 -0.00000 0.00004 -0.00000 0.00004 -3.13341 D16 0.00553 0.00000 -0.00003 0.00010 0.00007 0.00559 D17 -3.13745 0.00000 0.00003 0.00002 0.00005 -3.13740 D18 3.11220 0.00000 -0.00020 0.00013 -0.00007 3.11213 D19 -0.03077 0.00000 -0.00014 0.00005 -0.00009 -0.03087 D20 1.78273 -0.00000 -0.00015 0.00001 -0.00014 1.78259 D21 -0.33371 0.00000 -0.00023 0.00007 -0.00015 -0.33386 D22 -2.41044 -0.00000 -0.00014 0.00002 -0.00012 -2.41057 D23 -1.32051 -0.00000 0.00003 -0.00002 0.00001 -1.32050 D24 2.84623 0.00000 -0.00004 0.00004 0.00000 2.84624 D25 0.76950 -0.00000 0.00004 -0.00001 0.00003 0.76953 D26 0.01050 -0.00000 -0.00013 -0.00003 -0.00015 0.01034 D27 -3.07986 0.00000 -0.00042 0.00009 -0.00033 -3.08019 D28 -0.01008 -0.00000 0.00024 -0.00005 0.00019 -0.00989 D29 -3.14134 0.00000 0.00004 -0.00001 0.00003 -3.14131 D30 1.13966 -0.00000 -0.00015 0.00030 0.00014 1.13981 D31 -0.97454 -0.00001 -0.00023 0.00029 0.00006 -0.97449 D32 -3.02383 0.00001 0.00007 0.00036 0.00042 -3.02341 D33 -3.05184 0.00000 -0.00014 0.00028 0.00014 -3.05170 D34 1.11714 -0.00001 -0.00022 0.00027 0.00005 1.11719 D35 -0.93215 0.00001 0.00007 0.00034 0.00041 -0.93173 D36 -0.96423 0.00000 -0.00006 0.00025 0.00019 -0.96404 D37 -3.07844 -0.00001 -0.00014 0.00024 0.00010 -3.07834 D38 1.15546 0.00001 0.00016 0.00031 0.00047 1.15593 D39 -0.04465 -0.00001 0.00026 -0.00010 0.00016 -0.04449 D40 -3.13048 -0.00001 0.00021 -0.00010 0.00011 -3.13037 D41 1.99861 -0.00000 0.00038 -0.00006 0.00032 1.99892 D42 -1.08723 -0.00000 0.00032 -0.00006 0.00027 -1.08696 D43 -2.18319 -0.00000 0.00023 -0.00003 0.00020 -2.18299 D44 1.01417 -0.00000 0.00018 -0.00003 0.00015 1.01432 D45 0.10912 -0.00000 -0.00113 0.00008 -0.00105 0.10807 D46 -3.02634 0.00000 -0.00080 0.00015 -0.00065 -3.02699 D47 -1.93810 -0.00000 -0.00132 -0.00003 -0.00135 -1.93945 D48 1.20963 -0.00000 -0.00100 0.00004 -0.00095 1.20867 D49 2.24562 -0.00000 -0.00116 0.00000 -0.00115 2.24447 D50 -0.88984 -0.00000 -0.00083 0.00008 -0.00075 -0.89059 D51 -3.11030 0.00000 -0.00015 0.00009 -0.00006 -3.11036 D52 -0.02933 -0.00000 -0.00010 -0.00006 -0.00017 -0.02950 D53 -0.02238 0.00000 -0.00010 0.00008 -0.00002 -0.02239 D54 3.05859 -0.00000 -0.00005 -0.00007 -0.00012 3.05847 D55 0.05658 -0.00001 0.00035 -0.00023 0.00012 0.05670 D56 -3.12484 -0.00000 0.00035 -0.00013 0.00023 -3.12462 D57 -3.03021 -0.00001 0.00029 -0.00022 0.00007 -3.03014 D58 0.07155 -0.00000 0.00029 -0.00012 0.00018 0.07173 D59 3.13992 0.00000 -0.00027 0.00019 -0.00008 3.13983 D60 -0.05597 -0.00000 -0.00012 -0.00002 -0.00014 -0.05611 D61 0.05661 0.00001 -0.00033 0.00034 0.00001 0.05662 D62 -3.13927 0.00000 -0.00018 0.00013 -0.00005 -3.13932 D63 -3.10960 -0.00000 0.00032 -0.00024 0.00008 -3.10952 D64 0.08880 -0.00000 0.00039 -0.00017 0.00022 0.08902 D65 0.08705 -0.00000 0.00016 -0.00002 0.00014 0.08719 D66 -2.99773 0.00000 0.00023 0.00005 0.00028 -2.99746 D67 -0.03807 0.00000 0.00003 -0.00000 0.00003 -0.03804 D68 3.04398 -0.00000 -0.00005 -0.00007 -0.00012 3.04386 D69 3.05999 0.00000 -0.00026 0.00018 -0.00008 3.05991 D70 -0.04091 0.00000 -0.00026 0.00008 -0.00018 -0.04109 D71 0.07731 0.00001 0.00023 0.00029 0.00052 0.07783 D72 -3.12237 0.00001 0.00056 0.00016 0.00072 -3.12165 D73 -3.07032 0.00000 -0.00009 0.00022 0.00013 -3.07019 D74 0.01319 0.00000 0.00024 0.00009 0.00032 0.01351 D75 0.00508 0.00000 -0.00024 0.00010 -0.00014 0.00494 D76 3.13573 0.00000 -0.00003 0.00006 0.00002 3.13575 D77 -3.12739 -0.00000 -0.00040 -0.00002 -0.00042 -3.12781 D78 0.00325 -0.00000 -0.00019 -0.00006 -0.00025 0.00300 D79 -3.06841 -0.00001 -0.00324 -0.00028 -0.00352 -3.07193 D80 0.07296 -0.00001 -0.00312 -0.00027 -0.00340 0.06957 D81 0.08472 -0.00001 -0.00346 -0.00024 -0.00370 0.08103 D82 -3.05709 -0.00001 -0.00334 -0.00023 -0.00357 -3.06066 D83 -3.13885 0.00000 0.00001 0.00000 0.00001 -3.13883 D84 0.00894 -0.00000 -0.00025 -0.00001 -0.00026 0.00868 D85 0.00297 -0.00000 -0.00011 -0.00001 -0.00012 0.00286 D86 -3.13243 -0.00000 -0.00037 -0.00002 -0.00039 -3.13281 D87 3.13913 -0.00000 -0.00002 -0.00000 -0.00002 3.13911 D88 -0.00116 -0.00000 -0.00002 -0.00001 -0.00004 -0.00120 D89 -0.00268 0.00000 0.00010 0.00000 0.00011 -0.00258 D90 3.14021 0.00000 0.00009 -0.00000 0.00009 3.14030 D91 -0.00109 0.00000 0.00005 0.00000 0.00005 -0.00103 D92 -3.14065 -0.00000 -0.00004 0.00000 -0.00004 -3.14069 D93 3.13445 0.00000 0.00031 0.00001 0.00032 3.13477 D94 -0.00511 0.00000 0.00022 0.00001 0.00023 -0.00489 D95 -0.00113 0.00000 0.00002 0.00000 0.00002 -0.00110 D96 3.14122 0.00000 -0.00004 0.00001 -0.00003 3.14119 D97 3.13844 0.00000 0.00011 0.00000 0.00011 3.13856 D98 -0.00239 0.00000 0.00005 0.00001 0.00006 -0.00234 D99 0.00141 -0.00000 -0.00003 -0.00000 -0.00003 0.00138 D100 -3.14099 -0.00000 -0.00001 0.00000 -0.00001 -3.14100 D101 -3.14093 -0.00000 0.00003 -0.00001 0.00002 -3.14091 D102 -0.00015 -0.00000 0.00005 -0.00000 0.00005 -0.00010 D103 0.00051 -0.00000 -0.00003 -0.00000 -0.00003 0.00048 D104 3.14079 0.00000 -0.00002 0.00001 -0.00002 3.14077 D105 -3.14027 -0.00000 -0.00005 -0.00000 -0.00006 -3.14033 D106 0.00001 -0.00000 -0.00004 0.00001 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017040 0.000006 NO RMS Displacement 0.002865 0.000004 NO Predicted change in Energy=-9.135870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184379 5.351315 7.721310 2 9 0 -0.344692 7.429520 1.444993 3 9 0 2.945612 10.163256 4.811006 4 8 0 2.711784 5.927774 5.037460 5 1 0 1.764605 5.740454 4.984463 6 7 0 5.186337 6.074361 1.640391 7 7 0 4.920088 8.140175 2.525632 8 7 0 4.748959 7.190369 3.473000 9 7 0 1.875651 7.723739 8.748073 10 7 0 -0.089215 9.152040 15.954401 11 6 0 5.179990 7.420276 1.449178 12 6 0 4.907065 5.969000 2.926842 13 6 0 4.406594 7.545028 4.827779 14 6 0 2.903613 7.320067 5.131653 15 6 0 2.008406 8.104025 4.114206 16 6 0 1.192183 7.403858 3.219854 17 6 0 0.435310 8.117353 2.301622 18 6 0 0.415054 9.514067 2.288714 19 6 0 1.252947 10.196878 3.150919 20 6 0 2.043211 9.496607 4.021346 21 6 0 2.551445 7.841369 6.469150 22 6 0 2.195397 7.119658 7.593377 23 6 0 1.755121 5.499739 9.345297 24 6 0 1.635696 6.844739 9.729470 25 6 0 1.268381 7.317364 11.073628 26 6 0 1.091438 6.427947 12.142544 27 6 0 0.742145 6.895450 13.399848 28 6 0 0.565173 8.270596 13.605594 29 6 0 0.742189 9.169395 12.543795 30 6 0 1.090936 8.691382 11.291276 31 6 0 0.204345 8.756795 14.901055 32 1 0 5.378540 7.884483 0.492465 33 1 0 4.811349 5.057221 3.498216 34 1 0 1.169784 6.321315 3.179920 35 1 0 -0.300127 10.015565 1.637011 36 1 0 2.564463 8.918904 6.596784 37 1 0 1.600040 4.617114 9.950981 38 1 0 1.229800 5.360911 12.006206 39 1 0 0.607520 6.202444 14.222969 40 1 0 0.605194 10.233003 12.705773 41 1 0 1.229196 9.378564 10.464228 42 1 0 4.663172 8.592803 4.968625 43 1 0 4.985920 6.929077 5.519946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078650 0.000000 3 F 5.674867 5.443295 0.000000 4 O 2.795265 4.950062 4.247972 0.000000 5 H 2.796064 4.453080 4.581052 0.966978 0.000000 6 N 6.819979 5.697975 5.638503 4.205351 4.796098 7 N 6.500531 5.421321 3.635154 4.010062 4.664930 8 N 5.292194 5.487739 3.725638 2.862125 3.645976 9 N 2.603449 7.638813 4.753583 4.206335 4.255644 10 N 9.348719 14.613531 11.593446 11.722674 11.636800 11 C 7.252167 5.524692 4.880396 4.603843 5.194699 12 C 5.548105 5.648889 4.998915 3.045597 3.763122 13 C 4.257128 5.833635 2.998311 2.351990 3.203302 14 C 3.331607 4.914767 2.861521 1.408599 1.952993 15 C 4.540878 3.621702 2.367343 2.466416 2.530465 16 C 5.045839 2.347930 3.636007 2.791363 2.491671 17 C 6.331132 1.347342 4.096870 4.178685 3.822866 18 C 7.069096 2.373693 3.631408 5.068735 4.829959 19 C 6.725736 3.622279 2.371104 4.890041 4.845967 20 C 5.558157 4.075846 1.371974 3.770418 3.887660 21 C 2.811230 5.813724 2.880272 2.395264 2.690215 22 C 1.772999 6.659632 4.191408 2.867046 2.982318 23 C 1.686306 8.399290 6.612523 4.433495 4.367484 24 C 2.562045 8.537942 6.076160 4.900382 4.873516 25 C 3.992799 9.763462 7.080441 6.360007 6.309582 26 C 4.679847 10.839890 8.434568 7.304650 7.222460 27 C 6.058894 12.016031 9.449975 8.645542 8.555592 28 C 6.765267 12.223563 9.305559 9.138363 9.064445 29 C 6.317754 11.286801 8.101781 8.410260 8.363401 30 C 5.009623 10.030085 6.899285 7.026727 6.995548 31 C 8.189419 13.532506 10.549966 10.563197 10.481963 32 H 8.299144 5.819767 5.455432 5.621145 6.151050 33 H 4.982166 6.035584 5.592493 2.745051 3.458090 34 H 4.753370 2.555725 4.535914 2.446037 1.986853 35 H 8.058951 2.593547 4.542123 6.111031 5.809055 36 H 3.759882 6.101016 2.209681 3.376396 3.652656 37 H 2.419077 9.167521 7.680468 5.205428 5.094632 38 H 4.389948 10.876460 8.819151 7.147099 7.052301 39 H 6.744070 12.872027 10.475674 9.427456 9.322139 40 H 7.153291 11.643323 8.234669 9.042994 9.008100 41 H 4.965351 9.360689 5.959928 6.599684 6.599268 42 H 4.922289 6.232809 2.332633 3.303791 4.066674 43 H 3.896661 6.728381 3.889134 2.531224 3.475117 6 7 8 9 10 6 N 0.000000 7 N 2.263212 0.000000 8 N 2.189802 1.352376 0.000000 9 N 8.012504 6.939796 6.030487 0.000000 10 N 15.562598 14.368327 13.529281 7.604730 0.000000 11 C 1.359446 1.320817 2.081947 8.017768 15.529489 12 C 1.320625 2.207972 1.347230 6.793769 14.311249 13 C 3.595873 2.432643 1.441673 4.669723 12.107705 14 C 4.353335 3.395599 2.484603 3.781289 11.377391 15 C 4.509827 3.317041 2.959145 4.651340 12.070152 16 C 4.496168 3.862819 3.572158 5.579485 12.917694 17 C 5.213761 4.490426 4.564974 6.617117 13.701974 18 C 5.917520 4.715829 5.058146 6.860170 13.679779 19 C 5.894777 4.250757 4.622222 6.150798 12.915969 20 C 5.221107 3.514753 3.597289 5.051048 12.126986 21 C 5.777706 4.609889 3.772238 2.379921 9.932822 22 C 6.743620 5.843580 4.848008 1.341817 8.902626 23 C 8.453935 7.968485 6.804790 2.305944 7.773103 24 C 8.867566 8.022509 6.996804 1.339163 6.859208 25 C 10.289869 9.331678 8.360628 2.437648 5.388047 26 C 11.277785 10.491676 9.440325 3.717056 4.831654 27 C 12.598010 11.715507 10.709054 4.859003 3.508433 28 C 13.013251 11.905790 11.015462 5.060822 2.592694 29 C 12.174313 10.903105 10.111877 4.216890 3.510523 30 C 10.805586 9.581374 8.761256 2.831960 4.832153 31 C 14.417383 13.257811 12.397889 6.459077 1.162727 32 H 2.152026 2.099839 3.124381 8.969455 16.449149 33 H 2.150977 3.234554 2.134209 6.579486 13.997844 34 H 4.308577 4.219138 3.694813 5.785271 13.144788 35 H 6.755323 5.617595 6.070078 7.781624 14.344958 36 H 6.287406 4.767564 4.185437 2.555567 9.729407 37 H 9.167933 8.863998 7.648631 3.342763 7.711044 38 H 11.118152 10.546269 9.409941 4.076213 5.630338 39 H 13.390415 12.616684 11.562410 5.822111 3.490475 40 H 12.677691 11.253155 10.567521 4.855292 3.493461 41 H 10.219434 8.841809 8.127373 2.470130 5.650798 42 H 4.206352 2.497817 2.052090 4.775958 11.982705 43 H 3.977644 3.230635 2.077116 4.552589 11.814247 11 12 13 14 15 11 C 0.000000 12 C 2.089063 0.000000 13 C 3.468234 2.519503 0.000000 14 C 4.330422 3.271145 1.549806 0.000000 15 C 4.198670 3.790830 2.563780 1.565626 0.000000 16 C 4.363275 3.993121 3.596914 2.567293 1.398685 17 C 4.870787 5.000291 4.741321 3.838915 2.400056 18 C 5.271945 5.757853 5.124096 4.369081 2.803464 19 C 5.101677 5.592651 4.448557 3.863166 2.424598 20 C 4.557036 4.673715 3.169318 2.590444 1.396108 21 C 5.682137 4.647865 2.494693 1.478064 2.430975 22 C 6.837350 5.518487 3.566352 2.569400 3.620577 23 C 8.818554 7.165998 5.623299 4.731535 5.848998 24 C 9.025325 7.598981 5.674051 4.793064 5.766793 25 C 10.389481 9.023759 6.993629 6.162877 7.042729 26 C 11.491260 9.984928 8.108263 7.296057 8.252532 27 C 12.758857 11.308789 9.345080 8.556593 9.449191 28 C 13.030657 11.755216 9.609007 8.841916 9.601933 29 C 12.076589 10.957850 8.695018 7.939245 8.590476 30 C 10.733264 9.588428 7.354217 6.565611 7.259275 31 C 14.404733 13.163174 10.981721 10.236770 10.956134 32 H 1.081762 3.133298 4.455878 5.288279 4.952071 33 H 3.149362 1.080263 2.849692 3.380539 4.185564 34 H 4.503881 3.762372 3.832735 2.795163 2.180421 35 H 6.066505 6.719613 6.199820 5.453640 3.888419 36 H 5.965292 5.259105 2.900063 2.194973 2.671408 37 H 9.641287 7.880515 6.534265 5.677250 6.811259 38 H 11.458439 9.814626 8.148141 7.341622 8.391338 39 H 13.622053 12.088964 10.222773 9.443153 10.381020 40 H 12.472013 11.502839 9.150882 8.434169 8.961951 41 H 10.035676 9.053399 6.725123 5.956294 6.523373 42 H 3.745454 3.333572 1.087889 2.177724 2.831380 43 H 4.104886 2.766252 1.092753 2.153984 3.496026 16 17 18 19 20 16 C 0.000000 17 C 1.387473 0.000000 18 C 2.433913 1.396920 0.000000 19 C 2.794531 2.390452 1.382640 0.000000 20 C 2.397130 2.728578 2.377649 1.368408 0.000000 21 C 3.549216 4.682145 4.983786 4.271437 2.998309 22 C 4.496100 5.665331 6.086236 5.485703 4.293304 23 C 6.439226 7.629362 8.228364 7.790098 6.663513 24 C 6.548619 7.631081 7.998758 7.393285 6.307230 25 C 7.854620 8.847716 9.095515 8.429779 7.421870 26 C 8.976467 10.006415 10.347927 9.750911 8.733637 27 C 10.202612 11.169504 11.420221 10.779652 9.819119 28 C 10.440689 11.305757 11.385980 10.652879 9.774739 29 C 9.500289 10.300635 10.266085 9.462701 8.627390 30 C 8.174094 9.031790 9.065304 8.279987 7.376117 31 C 11.800709 12.617764 12.636812 11.884407 11.058790 32 H 5.019485 5.269041 5.524332 5.425409 5.116284 33 H 4.322331 5.472290 6.376031 6.260903 5.257794 34 H 1.083512 2.129933 3.399637 3.876565 3.399022 35 H 3.399028 2.141444 1.089817 2.176426 3.383135 36 H 3.947426 4.860472 4.851149 3.902215 2.690414 37 H 7.296599 8.492406 9.170315 8.803129 7.691971 38 H 9.020811 10.119691 10.599158 10.089759 9.029042 39 H 11.083942 12.075390 12.386699 11.788230 10.815999 40 H 9.916213 10.618437 10.443569 9.576854 8.833428 41 H 7.508781 8.297533 8.217069 7.358988 6.495174 42 H 4.064425 5.021331 5.106579 4.184106 2.928889 43 H 4.461869 5.698918 6.165700 5.497809 4.183007 21 22 23 24 25 21 C 0.000000 22 C 1.382579 0.000000 23 C 3.793361 2.426356 0.000000 24 C 3.530093 2.225250 1.403878 0.000000 25 C 4.808540 3.607020 2.554956 1.471413 0.000000 26 C 6.026341 4.732030 3.021032 2.508558 1.401768 27 C 7.225158 5.989768 4.406076 3.777921 2.422031 28 C 7.420132 6.334749 5.219555 4.266548 2.795354 29 C 6.475984 5.551565 4.972202 3.758032 2.422455 30 C 5.109649 4.167086 3.796651 2.479132 1.402421 31 C 8.800223 7.748979 6.624181 5.696493 4.225321 32 H 6.611738 7.819226 9.858438 10.020588 11.365564 33 H 4.656725 5.278939 6.612467 7.218623 8.663010 34 H 3.877962 4.600852 6.247358 6.586930 7.956913 35 H 6.017321 7.077585 9.167028 8.904461 9.939328 36 H 1.085145 2.089663 4.460947 3.870205 4.928173 37 H 4.839849 3.489336 1.081633 2.238895 2.943074 38 H 6.209542 4.847538 2.715818 2.747731 2.167694 39 H 8.160063 6.878526 5.059887 4.654162 3.405603 40 H 6.957246 6.193404 5.917678 4.626083 3.406562 41 H 4.480175 3.778623 4.071104 2.669341 2.149756 42 H 2.697335 3.892222 6.097464 5.906520 7.100874 43 H 2.767658 3.481732 5.207148 5.380632 6.694345 26 27 28 29 30 26 C 0.000000 27 C 1.386138 0.000000 28 C 2.410981 1.401669 0.000000 29 C 2.792583 2.429744 1.402353 0.000000 30 C 2.418222 2.791613 2.410302 1.385252 0.000000 31 C 3.717507 2.451012 1.429967 2.452793 3.717638 32 H 12.499003 13.750450 13.973966 12.976181 11.646842 33 H 9.510049 10.861852 11.424311 10.737343 9.369118 34 H 8.963601 10.244971 10.623556 9.796762 8.450889 35 H 11.188104 12.214163 12.126032 10.989102 9.843441 36 H 6.255407 7.327816 7.317164 6.224979 4.925576 37 H 2.888034 4.221550 5.270207 5.308658 4.319171 38 H 1.084573 2.129521 3.386154 3.877025 3.409171 39 H 2.147835 1.084393 2.158749 3.411827 3.875994 40 H 3.877127 3.411708 2.159241 1.084558 2.147869 41 H 3.397332 3.875685 3.396572 2.146048 1.084132 42 H 8.301145 9.452036 9.565284 8.549255 7.262679 43 H 7.699151 8.950062 9.312378 8.506628 7.182261 31 32 33 34 35 31 C 0.000000 32 H 15.334298 0.000000 33 H 12.842744 4.165291 0.000000 34 H 12.010356 5.232546 3.867847 0.000000 35 H 13.333187 6.172419 7.360464 4.264820 0.000000 36 H 8.634660 6.800865 5.437114 4.513043 5.831628 37 H 6.602133 10.696554 7.221106 6.995476 10.093364 38 H 4.578619 12.495866 9.236104 8.878586 11.468508 39 H 2.673399 14.632792 11.576011 11.057992 13.182187 40 H 2.675656 13.321609 11.369237 10.313193 11.107852 41 H 4.595906 10.903458 8.946013 7.900092 8.981334 42 H 10.888582 4.587970 3.832023 4.534632 6.144773 43 H 10.686872 5.132496 2.760745 4.517521 7.248854 36 37 38 39 40 36 H 0.000000 37 H 5.539507 0.000000 38 H 6.610785 2.216813 0.000000 39 H 8.328714 4.663502 2.451418 0.000000 40 H 6.548690 6.333783 4.961533 4.306657 0.000000 41 H 4.117202 4.803369 4.303398 4.960076 2.478703 42 H 2.676158 7.071969 8.471170 10.382919 8.889370 43 H 3.313977 6.036839 7.657620 9.769390 9.041172 41 42 43 41 H 0.000000 42 H 6.527731 0.000000 43 H 6.675245 1.782164 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149553 0.0583548 0.0552022 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5158242969 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.003642 -0.002131 0.001283 Rot= 1.000000 0.000037 -0.000010 -0.000135 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1923 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3201 995. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425737 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 0.000014419 -0.000017410 -0.000025098 2 9 0.000000960 0.000011399 0.000018611 3 9 0.000011907 0.000020357 0.000016049 4 8 -0.000013136 -0.000003955 -0.000015465 5 1 0.000006714 -0.000003382 0.000013885 6 7 -0.000009926 -0.000009735 0.000026483 7 7 0.000000450 0.000013447 0.000010092 8 7 -0.000017954 0.000015091 0.000013263 9 7 -0.000007102 -0.000008694 -0.000009659 10 7 -0.000001300 0.000001061 0.000006391 11 6 -0.000000228 -0.000018101 0.000010552 12 6 0.000014849 -0.000013018 -0.000046548 13 6 0.000025502 0.000003320 -0.000019569 14 6 0.000049090 -0.000012165 0.000001196 15 6 -0.000031701 0.000028006 -0.000026911 16 6 -0.000014140 -0.000014389 0.000003148 17 6 0.000006257 -0.000036348 -0.000010031 18 6 -0.000003679 0.000041060 0.000002529 19 6 0.000012905 -0.000025518 0.000002341 20 6 -0.000033588 -0.000004349 -0.000015996 21 6 -0.000017241 0.000019325 0.000021317 22 6 -0.000008639 0.000023854 -0.000000360 23 6 -0.000012016 0.000012253 0.000043095 24 6 0.000014669 -0.000020924 -0.000033185 25 6 0.000001256 -0.000016240 0.000008769 26 6 -0.000006813 0.000000427 0.000019303 27 6 0.000006959 -0.000023648 -0.000010818 28 6 -0.000007070 0.000015904 0.000021120 29 6 0.000006202 -0.000003375 -0.000019288 30 6 -0.000001464 0.000030551 0.000019128 31 6 0.000012553 -0.000007134 -0.000020596 32 1 -0.000004636 0.000000961 0.000006270 33 1 0.000000431 0.000002284 -0.000008005 34 1 0.000010271 0.000005695 0.000002526 35 1 0.000005209 -0.000000489 0.000002521 36 1 0.000004160 -0.000007057 -0.000006635 37 1 0.000003613 0.000006298 -0.000001673 38 1 -0.000001964 0.000005823 0.000002619 39 1 0.000001952 0.000001015 -0.000001174 40 1 0.000002042 0.000000248 -0.000000336 41 1 0.000000873 -0.000004563 0.000003007 42 1 -0.000009506 -0.000009704 0.000000278 43 1 -0.000011135 0.000001818 -0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049090 RMS 0.000015588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039676 RMS 0.000008466 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= -1.02D-07 DEPred=-9.14D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.83D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00109 0.00275 0.00831 0.00995 0.01176 Eigenvalues --- 0.01197 0.01482 0.01553 0.01711 0.01767 Eigenvalues --- 0.01786 0.01830 0.01997 0.02026 0.02063 Eigenvalues --- 0.02064 0.02098 0.02127 0.02133 0.02167 Eigenvalues --- 0.02171 0.02172 0.02198 0.02202 0.02206 Eigenvalues --- 0.02252 0.02288 0.02298 0.02358 0.02445 Eigenvalues --- 0.02479 0.02521 0.02536 0.03509 0.04486 Eigenvalues --- 0.05507 0.06364 0.06611 0.06951 0.07375 Eigenvalues --- 0.08084 0.08413 0.09528 0.12107 0.12922 Eigenvalues --- 0.15797 0.15921 0.15974 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16010 0.16068 0.16247 Eigenvalues --- 0.16490 0.17657 0.20321 0.22025 0.22045 Eigenvalues --- 0.22548 0.22982 0.23499 0.23581 0.23757 Eigenvalues --- 0.23876 0.24015 0.24648 0.24910 0.24959 Eigenvalues --- 0.24999 0.25053 0.25366 0.25843 0.26264 Eigenvalues --- 0.27614 0.28051 0.31081 0.32596 0.34286 Eigenvalues --- 0.34452 0.34577 0.34954 0.35165 0.35317 Eigenvalues --- 0.35358 0.35380 0.35443 0.35519 0.35727 Eigenvalues --- 0.35805 0.35874 0.36282 0.36768 0.38405 Eigenvalues --- 0.40071 0.41090 0.41504 0.42010 0.42356 Eigenvalues --- 0.43342 0.44430 0.44552 0.45398 0.46262 Eigenvalues --- 0.46553 0.46629 0.46816 0.47450 0.48905 Eigenvalues --- 0.49056 0.50074 0.51494 0.52077 0.53471 Eigenvalues --- 0.53806 0.54284 0.55146 0.56700 0.58711 Eigenvalues --- 0.61198 0.69915 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.15549587D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.45024 0.21075 -0.76772 0.10673 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00192891 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000220 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 3.35048 0.00002 -0.00012 0.00007 -0.00005 3.35043 R2 3.18666 0.00003 -0.00001 0.00010 0.00009 3.18675 R3 2.54611 -0.00002 0.00002 -0.00004 -0.00002 2.54609 R4 2.59265 0.00003 -0.00008 0.00000 -0.00007 2.59258 R5 1.82732 -0.00001 0.00004 -0.00001 0.00002 1.82735 R6 2.66187 0.00001 -0.00012 0.00002 -0.00010 2.66176 R7 2.56898 -0.00000 -0.00002 -0.00000 -0.00003 2.56895 R8 2.49562 -0.00004 0.00003 -0.00004 -0.00001 2.49561 R9 2.55562 -0.00001 -0.00001 -0.00000 -0.00001 2.55561 R10 2.49598 0.00000 0.00001 0.00000 0.00001 2.49600 R11 2.54590 0.00003 -0.00003 0.00004 0.00001 2.54591 R12 2.72437 -0.00002 0.00003 -0.00003 -0.00000 2.72437 R13 2.53567 -0.00001 0.00001 -0.00003 -0.00002 2.53564 R14 2.53065 0.00000 0.00000 0.00003 0.00003 2.53068 R15 2.19723 0.00001 -0.00001 0.00001 -0.00000 2.19723 R16 2.04423 -0.00001 0.00001 -0.00001 -0.00000 2.04423 R17 2.04140 -0.00001 0.00001 -0.00001 -0.00000 2.04140 R18 2.92871 -0.00000 -0.00001 -0.00001 -0.00003 2.92868 R19 2.05581 -0.00001 0.00002 -0.00003 -0.00001 2.05580 R20 2.06500 -0.00001 0.00002 -0.00002 0.00001 2.06501 R21 2.95860 0.00003 0.00009 0.00011 0.00020 2.95881 R22 2.79314 0.00002 -0.00007 0.00003 -0.00004 2.79310 R23 2.64313 -0.00001 0.00004 -0.00002 0.00002 2.64315 R24 2.63826 0.00000 -0.00002 -0.00000 -0.00002 2.63824 R25 2.62194 -0.00001 -0.00001 -0.00001 -0.00001 2.62193 R26 2.04754 -0.00001 0.00001 -0.00001 -0.00000 2.04754 R27 2.63980 0.00003 -0.00004 0.00007 0.00002 2.63982 R28 2.61281 -0.00001 -0.00001 -0.00005 -0.00006 2.61275 R29 2.05945 -0.00001 0.00001 -0.00002 -0.00001 2.05945 R30 2.58592 -0.00002 0.00007 -0.00006 0.00001 2.58592 R31 2.61270 -0.00000 0.00003 0.00002 0.00005 2.61275 R32 2.05063 -0.00001 0.00001 -0.00002 -0.00000 2.05062 R33 2.65295 -0.00002 0.00004 -0.00007 -0.00003 2.65291 R34 2.04399 -0.00001 0.00001 -0.00002 -0.00000 2.04399 R35 2.78057 0.00002 -0.00002 0.00005 0.00003 2.78060 R36 2.64896 0.00001 -0.00000 0.00002 0.00001 2.64897 R37 2.65019 0.00002 -0.00001 0.00003 0.00002 2.65021 R38 2.61942 -0.00002 -0.00000 -0.00002 -0.00002 2.61940 R39 2.04955 -0.00001 0.00001 -0.00001 -0.00001 2.04954 R40 2.64877 0.00001 -0.00002 0.00002 0.00000 2.64878 R41 2.04921 -0.00000 0.00001 -0.00001 0.00001 2.04921 R42 2.65006 0.00001 -0.00002 0.00001 -0.00001 2.65005 R43 2.70225 -0.00002 0.00004 -0.00004 0.00000 2.70225 R44 2.61775 -0.00002 0.00002 -0.00003 -0.00001 2.61774 R45 2.04952 0.00000 0.00001 -0.00000 0.00001 2.04952 R46 2.04871 -0.00000 0.00000 -0.00001 -0.00001 2.04871 A1 1.55408 -0.00000 0.00002 -0.00001 0.00002 1.55410 A2 1.90555 0.00001 0.00000 0.00002 0.00002 1.90557 A3 1.78750 -0.00001 -0.00001 0.00001 -0.00001 1.78750 A4 1.78546 -0.00002 -0.00002 0.00001 -0.00002 1.78545 A5 1.91545 0.00000 0.00003 -0.00002 0.00000 1.91546 A6 2.11247 -0.00001 0.00003 -0.00003 -0.00000 2.11247 A7 2.25474 0.00001 -0.00006 0.00006 -0.00000 2.25473 A8 1.95826 0.00001 0.00000 0.00002 0.00002 1.95828 A9 2.01075 0.00002 0.00002 -0.00000 0.00002 2.01077 A10 2.15123 -0.00000 -0.00002 0.00002 0.00000 2.15123 A11 2.12117 -0.00001 -0.00000 -0.00002 -0.00002 2.12116 A12 1.92559 0.00001 -0.00001 0.00001 0.00000 1.92559 A13 2.21593 -0.00001 -0.00003 -0.00002 -0.00005 2.21589 A14 2.14167 0.00000 0.00004 0.00001 0.00005 2.14171 A15 1.95935 0.00000 -0.00002 0.00003 0.00001 1.95936 A16 1.87820 0.00000 -0.00000 0.00003 0.00002 1.87823 A17 1.90781 0.00000 -0.00006 0.00003 -0.00002 1.90779 A18 1.92105 -0.00000 0.00003 -0.00004 -0.00001 1.92104 A19 1.88401 -0.00001 0.00004 -0.00006 -0.00002 1.88399 A20 1.91330 0.00000 0.00001 0.00001 0.00002 1.91332 A21 1.83634 -0.00001 0.00010 -0.00005 0.00006 1.83639 A22 1.95369 0.00000 0.00004 -0.00008 -0.00004 1.95366 A23 1.95700 -0.00000 0.00010 -0.00001 0.00009 1.95709 A24 1.93308 0.00001 -0.00005 0.00006 0.00001 1.93308 A25 1.93617 0.00001 0.00004 0.00012 0.00015 1.93632 A26 1.84962 -0.00001 -0.00022 -0.00003 -0.00026 1.84936 A27 2.09273 -0.00002 0.00000 -0.00010 -0.00009 2.09264 A28 2.12755 0.00001 -0.00002 0.00004 0.00002 2.12758 A29 2.06161 0.00001 0.00001 0.00006 0.00007 2.06168 A30 2.07611 -0.00001 -0.00003 0.00000 -0.00003 2.07608 A31 2.13622 -0.00000 0.00013 -0.00009 0.00005 2.13627 A32 2.06930 0.00001 -0.00011 0.00008 -0.00003 2.06927 A33 2.06468 0.00000 -0.00000 0.00001 0.00001 2.06469 A34 2.08997 -0.00000 -0.00002 -0.00000 -0.00002 2.08995 A35 2.12726 -0.00000 0.00002 -0.00002 0.00001 2.12727 A36 2.07057 -0.00001 0.00001 -0.00006 -0.00005 2.07052 A37 2.06592 0.00000 0.00002 0.00004 0.00006 2.06598 A38 2.14521 0.00000 -0.00004 0.00002 -0.00002 2.14519 A39 2.08738 0.00001 -0.00002 0.00013 0.00011 2.08749 A40 2.05194 0.00001 0.00000 0.00009 0.00009 2.05203 A41 2.09128 -0.00001 0.00001 0.00001 0.00002 2.09131 A42 2.13929 -0.00000 -0.00001 -0.00010 -0.00011 2.13917 A43 2.23072 -0.00001 0.00003 -0.00002 0.00001 2.23074 A44 2.04181 -0.00000 0.00003 -0.00002 0.00001 2.04182 A45 2.01063 0.00001 -0.00006 0.00003 -0.00002 2.01061 A46 1.96648 -0.00000 0.00002 -0.00002 -0.00000 1.96648 A47 2.19064 -0.00000 0.00002 -0.00001 0.00001 2.19065 A48 2.12481 0.00001 -0.00004 0.00003 -0.00001 2.12480 A49 1.94929 -0.00000 -0.00002 -0.00002 -0.00004 1.94925 A50 2.09896 0.00000 -0.00006 0.00002 -0.00004 2.09892 A51 2.23490 0.00000 0.00008 0.00000 0.00008 2.23498 A52 1.99661 0.00001 -0.00002 0.00003 0.00000 1.99662 A53 2.09828 0.00000 -0.00005 -0.00000 -0.00006 2.09822 A54 2.18824 -0.00001 0.00008 -0.00003 0.00005 2.18829 A55 2.12270 0.00001 0.00002 0.00003 0.00005 2.12274 A56 2.08066 -0.00000 0.00000 -0.00001 -0.00001 2.08065 A57 2.07983 -0.00000 -0.00002 -0.00002 -0.00004 2.07979 A58 2.10538 0.00000 0.00001 0.00001 0.00003 2.10541 A59 2.10863 0.00000 0.00001 -0.00000 0.00001 2.10864 A60 2.06916 -0.00000 -0.00002 -0.00001 -0.00004 2.06912 A61 2.08961 -0.00000 0.00001 -0.00001 0.00001 2.08961 A62 2.09931 0.00000 -0.00000 0.00001 0.00000 2.09932 A63 2.09426 0.00000 -0.00001 -0.00000 -0.00001 2.09425 A64 2.09638 0.00000 -0.00002 -0.00000 -0.00002 2.09636 A65 2.09256 -0.00000 0.00002 -0.00000 0.00001 2.09257 A66 2.09424 0.00000 0.00000 0.00001 0.00001 2.09426 A67 2.08888 0.00000 0.00001 0.00001 0.00002 2.08890 A68 2.09384 0.00000 -0.00001 -0.00000 -0.00001 2.09382 A69 2.10046 -0.00000 -0.00000 -0.00001 -0.00001 2.10046 A70 2.10629 0.00000 0.00001 0.00001 0.00001 2.10630 A71 2.07886 -0.00000 0.00001 -0.00002 -0.00001 2.07885 A72 2.09804 0.00000 -0.00002 0.00001 -0.00000 2.09803 A73 3.14152 -0.00000 0.00003 -0.00004 -0.00001 3.14152 A74 3.14141 -0.00000 -0.00025 0.00024 -0.00000 3.14140 D1 -0.00636 0.00000 0.00009 -0.00005 0.00004 -0.00632 D2 3.08188 -0.00000 0.00023 -0.00020 0.00003 3.08192 D3 0.00082 -0.00000 -0.00002 0.00005 0.00003 0.00085 D4 3.13435 0.00000 0.00019 0.00005 0.00024 3.13459 D5 -2.88300 -0.00001 0.00053 -0.00054 -0.00002 -2.88302 D6 -0.78225 0.00000 0.00055 -0.00055 0.00000 -0.78224 D7 1.29386 -0.00002 0.00036 -0.00065 -0.00029 1.29356 D8 0.00233 -0.00000 -0.00010 0.00010 0.00000 0.00233 D9 3.13648 0.00000 -0.00001 0.00001 -0.00001 3.13647 D10 -0.00464 0.00000 0.00005 -0.00002 0.00003 -0.00461 D11 3.13843 0.00000 -0.00000 -0.00001 -0.00001 3.13842 D12 -0.00378 0.00000 -0.00007 0.00011 0.00004 -0.00374 D13 -3.11366 -0.00000 0.00004 -0.00000 0.00004 -3.11362 D14 0.00088 -0.00000 0.00010 -0.00013 -0.00003 0.00085 D15 -3.13341 -0.00000 0.00002 -0.00004 -0.00002 -3.13343 D16 0.00559 -0.00000 0.00001 -0.00006 -0.00004 0.00555 D17 -3.13740 -0.00000 0.00006 -0.00007 -0.00001 -3.13741 D18 3.11213 -0.00000 -0.00011 0.00007 -0.00004 3.11209 D19 -0.03087 0.00000 -0.00006 0.00005 -0.00000 -0.03087 D20 1.78259 0.00000 -0.00010 0.00012 0.00002 1.78261 D21 -0.33386 0.00000 -0.00012 0.00014 0.00001 -0.33385 D22 -2.41057 -0.00000 -0.00010 0.00009 -0.00001 -2.41058 D23 -1.32050 0.00000 0.00003 -0.00001 0.00002 -1.32048 D24 2.84624 0.00000 0.00001 0.00000 0.00001 2.84625 D25 0.76953 -0.00000 0.00003 -0.00005 -0.00002 0.76952 D26 0.01034 -0.00000 -0.00014 0.00004 -0.00010 0.01024 D27 -3.08019 0.00000 -0.00028 0.00018 -0.00010 -3.08029 D28 -0.00989 -0.00000 0.00013 -0.00001 0.00013 -0.00976 D29 -3.14131 -0.00000 0.00004 -0.00002 0.00002 -3.14129 D30 1.13981 -0.00000 -0.00003 -0.00016 -0.00019 1.13962 D31 -0.97449 -0.00000 -0.00011 -0.00007 -0.00018 -0.97467 D32 -3.02341 -0.00000 0.00017 -0.00013 0.00004 -3.02337 D33 -3.05170 0.00000 -0.00003 -0.00013 -0.00016 -3.05186 D34 1.11719 -0.00000 -0.00011 -0.00004 -0.00015 1.11704 D35 -0.93173 0.00000 0.00017 -0.00010 0.00007 -0.93166 D36 -0.96404 -0.00000 0.00003 -0.00018 -0.00015 -0.96419 D37 -3.07834 -0.00000 -0.00006 -0.00008 -0.00014 -3.07848 D38 1.15593 -0.00000 0.00023 -0.00015 0.00008 1.15600 D39 -0.04449 -0.00000 0.00010 -0.00003 0.00007 -0.04442 D40 -3.13037 -0.00000 0.00011 -0.00009 0.00002 -3.13035 D41 1.99892 -0.00001 0.00022 -0.00010 0.00012 1.99904 D42 -1.08696 -0.00001 0.00023 -0.00016 0.00007 -1.08689 D43 -2.18299 0.00001 0.00010 0.00005 0.00015 -2.18284 D44 1.01432 0.00000 0.00011 -0.00001 0.00010 1.01441 D45 0.10807 0.00000 -0.00079 0.00027 -0.00051 0.10756 D46 -3.02699 0.00000 -0.00050 0.00025 -0.00024 -3.02724 D47 -1.93945 0.00001 -0.00100 0.00026 -0.00074 -1.94019 D48 1.20867 0.00001 -0.00071 0.00024 -0.00047 1.20820 D49 2.24447 -0.00000 -0.00082 0.00015 -0.00068 2.24379 D50 -0.89059 -0.00000 -0.00053 0.00013 -0.00041 -0.89100 D51 -3.11036 0.00000 -0.00004 0.00008 0.00004 -3.11032 D52 -0.02950 -0.00000 -0.00011 -0.00002 -0.00013 -0.02962 D53 -0.02239 0.00000 -0.00005 0.00013 0.00009 -0.02231 D54 3.05847 0.00000 -0.00012 0.00004 -0.00008 3.05839 D55 0.05670 -0.00000 0.00013 -0.00015 -0.00002 0.05668 D56 -3.12462 -0.00001 0.00014 -0.00017 -0.00002 -3.12464 D57 -3.03014 -0.00000 0.00014 -0.00020 -0.00006 -3.03020 D58 0.07173 -0.00001 0.00015 -0.00022 -0.00007 0.07166 D59 3.13983 0.00000 -0.00008 0.00012 0.00004 3.13988 D60 -0.05611 0.00000 -0.00008 0.00001 -0.00007 -0.05618 D61 0.05662 0.00001 -0.00002 0.00022 0.00020 0.05682 D62 -3.13932 0.00000 -0.00002 0.00011 0.00009 -3.13924 D63 -3.10952 -0.00001 0.00010 -0.00019 -0.00009 -3.10961 D64 0.08902 -0.00000 0.00018 -0.00014 0.00003 0.08905 D65 0.08719 -0.00000 0.00011 -0.00008 0.00003 0.08721 D66 -2.99746 -0.00000 0.00018 -0.00003 0.00015 -2.99730 D67 -0.03804 -0.00000 -0.00000 0.00000 0.00000 -0.03804 D68 3.04386 -0.00000 -0.00008 -0.00005 -0.00013 3.04373 D69 3.05991 0.00000 -0.00012 0.00014 0.00002 3.05993 D70 -0.04109 0.00001 -0.00013 0.00015 0.00002 -0.04107 D71 0.07783 0.00001 0.00036 0.00021 0.00057 0.07841 D72 -3.12165 0.00000 0.00051 0.00005 0.00057 -3.12108 D73 -3.07019 0.00001 0.00008 0.00023 0.00031 -3.06989 D74 0.01351 0.00000 0.00023 0.00007 0.00030 0.01381 D75 0.00494 0.00000 -0.00006 -0.00003 -0.00010 0.00484 D76 3.13575 0.00000 0.00004 -0.00002 0.00002 3.13577 D77 -3.12781 -0.00000 -0.00029 -0.00004 -0.00033 -3.12814 D78 0.00300 -0.00000 -0.00019 -0.00002 -0.00021 0.00278 D79 -3.07193 -0.00001 -0.00252 -0.00019 -0.00270 -3.07463 D80 0.06957 -0.00001 -0.00242 -0.00020 -0.00262 0.06695 D81 0.08103 -0.00001 -0.00263 -0.00020 -0.00283 0.07820 D82 -3.06066 -0.00001 -0.00253 -0.00022 -0.00274 -3.06340 D83 -3.13883 -0.00000 0.00001 -0.00001 0.00000 -3.13883 D84 0.00868 -0.00000 -0.00018 -0.00002 -0.00020 0.00848 D85 0.00286 -0.00000 -0.00009 0.00000 -0.00009 0.00277 D86 -3.13281 -0.00000 -0.00028 -0.00001 -0.00029 -3.13310 D87 3.13911 0.00000 -0.00002 0.00001 -0.00000 3.13911 D88 -0.00120 -0.00000 -0.00003 0.00001 -0.00002 -0.00122 D89 -0.00258 0.00000 0.00008 0.00000 0.00008 -0.00250 D90 3.14030 0.00000 0.00007 -0.00001 0.00006 3.14036 D91 -0.00103 0.00000 0.00004 0.00000 0.00004 -0.00099 D92 -3.14069 -0.00000 -0.00003 -0.00000 -0.00003 -3.14072 D93 3.13477 0.00000 0.00023 0.00001 0.00024 3.13500 D94 -0.00489 0.00000 0.00016 0.00000 0.00017 -0.00472 D95 -0.00110 0.00000 0.00002 -0.00000 0.00002 -0.00109 D96 3.14119 0.00000 -0.00001 -0.00000 -0.00002 3.14117 D97 3.13856 0.00000 0.00008 0.00000 0.00009 3.13864 D98 -0.00234 0.00000 0.00005 0.00000 0.00005 -0.00229 D99 0.00138 -0.00000 -0.00003 0.00001 -0.00002 0.00136 D100 -3.14100 0.00000 -0.00001 0.00001 -0.00000 -3.14100 D101 -3.14091 -0.00000 0.00001 0.00001 0.00001 -3.14090 D102 -0.00010 -0.00000 0.00003 0.00001 0.00003 -0.00007 D103 0.00048 -0.00000 -0.00002 -0.00000 -0.00002 0.00045 D104 3.14077 0.00000 -0.00001 0.00000 -0.00001 3.14077 D105 -3.14033 -0.00000 -0.00004 -0.00000 -0.00004 -3.14037 D106 -0.00003 -0.00000 -0.00003 0.00000 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.011816 0.000006 NO RMS Displacement 0.001929 0.000004 NO Predicted change in Energy=-5.650793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185882 5.351179 7.721577 2 9 0 -0.345792 7.428409 1.446859 3 9 0 2.945335 10.163369 4.811094 4 8 0 2.713164 5.927700 5.037522 5 1 0 1.766009 5.740066 4.984986 6 7 0 5.186191 6.074935 1.639535 7 7 0 4.919584 8.140715 2.524766 8 7 0 4.749239 7.190912 3.472268 9 7 0 1.876298 7.723567 8.748071 10 7 0 -0.090735 9.152581 15.953636 11 6 0 5.179239 7.420821 1.448239 12 6 0 4.907579 5.969560 2.926124 13 6 0 4.407336 7.545531 4.827172 14 6 0 2.904599 7.319990 5.131750 15 6 0 2.008542 8.103771 4.114749 16 6 0 1.192068 7.403277 3.220867 17 6 0 0.434491 8.116499 2.303013 18 6 0 0.413723 9.513218 2.290110 19 6 0 1.251820 10.196265 3.151880 20 6 0 2.042825 9.496359 4.021932 21 6 0 2.552612 7.841229 6.469296 22 6 0 2.196472 7.119486 7.593507 23 6 0 1.756121 5.499596 9.345481 24 6 0 1.636209 6.844586 9.729473 25 6 0 1.268413 7.317330 11.073477 26 6 0 1.088159 6.427786 12.141742 27 6 0 0.738482 6.895430 13.398875 28 6 0 0.564402 8.270869 13.605141 29 6 0 0.744673 9.169790 12.543998 30 6 0 1.093783 8.691636 11.291639 31 6 0 0.203163 8.757222 14.900431 32 1 0 5.377156 7.885042 0.491402 33 1 0 4.812482 5.057759 3.497563 34 1 0 1.170080 6.320727 3.180870 35 1 0 -0.302036 10.014506 1.638886 36 1 0 2.565599 8.918757 6.596969 37 1 0 1.601337 4.616944 9.951198 38 1 0 1.224023 5.360486 12.004995 39 1 0 0.601267 6.202300 14.221468 40 1 0 0.609908 10.233627 12.706367 41 1 0 1.234540 9.378929 10.465109 42 1 0 4.663549 8.593412 4.967853 43 1 0 4.987209 6.929827 5.519107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077878 0.000000 3 F 5.674933 5.443309 0.000000 4 O 2.795452 4.949970 4.248067 0.000000 5 H 2.795793 4.452926 4.581121 0.966990 0.000000 6 N 6.820331 5.698407 5.638751 4.205218 4.796022 7 N 6.500883 5.421572 3.635394 4.009946 4.664851 8 N 5.292641 5.487990 3.725860 2.862049 3.645948 9 N 2.603413 7.637572 4.753448 4.206383 4.255261 10 N 9.348820 14.611106 11.592914 11.722767 11.636324 11 C 7.252474 5.525036 4.880645 4.603682 5.194580 12 C 5.548549 5.649281 4.999154 3.045523 3.763116 13 C 4.257654 5.833735 2.998464 2.351987 3.203314 14 C 3.331662 4.914796 2.861693 1.408545 1.952969 15 C 4.540641 3.621690 2.367366 2.466432 2.530462 16 C 5.045311 2.347925 3.636053 2.791290 2.491545 17 C 6.330498 1.347334 4.096888 4.178605 3.822742 18 C 7.068518 2.373682 3.631407 5.068693 4.829877 19 C 6.725286 3.622222 2.371090 4.889972 4.845863 20 C 5.557909 4.075894 1.371935 3.770425 3.887652 21 C 2.811236 5.813436 2.880313 2.395276 2.690132 22 C 1.772971 6.658816 4.191401 2.867121 2.982026 23 C 1.686353 8.398011 6.612539 4.433702 4.367132 24 C 2.562041 8.536444 6.076067 4.900502 4.873086 25 C 3.992836 9.761648 7.080215 6.360120 6.309127 26 C 4.679950 10.836881 8.434576 7.304838 7.221606 27 C 6.058992 12.012926 9.449847 8.645697 8.554776 28 C 6.765362 12.221376 9.305142 9.138475 9.063989 29 C 6.317802 11.285745 8.101106 8.410309 8.363301 30 C 5.009658 10.029348 6.898674 7.026785 6.995536 31 C 8.189520 13.530177 10.549477 10.563298 10.481496 32 H 8.299405 5.820098 5.455664 5.620965 6.150903 33 H 4.982711 6.035989 5.592750 2.745069 3.458174 34 H 4.752884 2.555704 4.535974 2.445964 1.986740 35 H 8.058256 2.593586 4.542079 6.110986 5.808962 36 H 3.759859 6.100899 2.209663 3.376399 3.652658 37 H 2.419091 9.166211 7.680484 5.205617 5.094288 38 H 4.390094 10.872666 8.819456 7.147373 7.051124 39 H 6.744182 12.868213 10.475680 9.427639 9.321098 40 H 7.153329 11.642986 8.233741 9.043001 9.008239 41 H 4.965359 9.361133 5.959031 6.599698 6.599661 42 H 4.922795 6.232827 2.332723 3.303767 4.066647 43 H 3.897491 6.728498 3.889258 2.531296 3.475190 6 7 8 9 10 6 N 0.000000 7 N 2.263218 0.000000 8 N 2.189803 1.352369 0.000000 9 N 8.012781 6.940110 6.030888 0.000000 10 N 15.563141 14.368776 13.529895 7.604701 0.000000 11 C 1.359431 1.320825 2.081934 8.018019 15.529912 12 C 1.320621 2.207973 1.347235 6.794134 14.311912 13 C 3.595872 2.432636 1.441672 4.670256 12.108404 14 C 4.353319 3.395603 2.484601 3.781276 11.377330 15 C 4.510023 3.317163 2.959310 4.650776 12.069226 16 C 4.496456 3.862997 3.572362 5.578597 12.916233 17 C 5.214100 4.490637 4.565186 6.616039 13.699957 18 C 5.917895 4.716101 5.058389 6.859099 13.677590 19 C 5.895068 4.251006 4.622417 6.149924 12.914205 20 C 5.221370 3.514971 3.597485 5.050436 12.125832 21 C 5.777726 4.609942 3.772302 2.379929 9.932756 22 C 6.743833 5.843833 4.848333 1.341805 8.902615 23 C 8.454466 7.969013 6.805435 2.305946 7.773216 24 C 8.868023 8.022986 6.997394 1.339179 6.859255 25 C 10.290374 9.332174 8.361251 2.437635 5.388078 26 C 11.278950 10.492863 9.441697 3.717151 4.831650 27 C 12.599103 11.716595 10.710322 4.859054 3.508439 28 C 13.013792 11.906270 11.016093 5.060805 2.592691 29 C 12.174257 10.902931 10.111816 4.216776 3.510531 30 C 10.805463 9.581144 8.761113 2.831824 4.832160 31 C 14.417926 13.258272 12.398510 6.459052 1.162724 32 H 2.152013 2.099835 3.124365 8.969652 16.449473 33 H 2.150947 3.234567 2.134240 6.579934 13.998673 34 H 4.308743 4.219195 3.694931 5.784500 13.143539 35 H 6.755801 5.617934 6.070367 7.780363 14.342233 36 H 6.287366 4.767540 4.185390 2.555553 9.729234 37 H 9.168460 8.864514 7.649257 3.342786 7.711315 38 H 11.119891 10.548061 9.411963 4.076416 5.630306 39 H 13.391893 12.618168 11.564097 5.822202 3.490478 40 H 12.677217 11.252492 10.566966 4.855126 3.493468 41 H 10.218741 8.840915 8.126522 2.469878 5.650798 42 H 4.206374 2.497832 2.052103 4.776552 11.983460 43 H 3.977627 3.230620 2.077100 4.553460 11.815479 11 12 13 14 15 11 C 0.000000 12 C 2.089044 0.000000 13 C 3.468224 2.519506 0.000000 14 C 4.330405 3.271143 1.549792 0.000000 15 C 4.198811 3.791055 2.563863 1.565734 0.000000 16 C 4.363491 3.993424 3.596999 2.567328 1.398695 17 C 4.871062 5.000613 4.741401 3.838960 2.400039 18 C 5.272287 5.758191 5.124200 4.369168 2.803444 19 C 5.101970 5.592904 4.448627 3.863228 2.424516 20 C 4.557285 4.673962 3.169394 2.590547 1.396098 21 C 5.682159 4.647911 2.494796 1.478044 2.430809 22 C 6.837545 5.518776 3.566797 2.569415 3.620206 23 C 8.819030 7.166638 5.624047 4.731634 5.848590 24 C 9.025738 7.599545 5.674771 4.793107 5.766221 25 C 10.389922 9.024376 6.994372 6.162891 7.042030 26 C 11.492348 9.986268 8.109822 7.296263 8.251584 27 C 12.759861 11.310044 9.346507 8.556731 9.448181 28 C 13.031101 11.755876 9.609735 8.841892 9.601094 29 C 12.076430 10.957863 8.694983 7.939047 8.589878 30 C 10.733054 9.588356 7.354082 6.565416 7.258796 31 C 14.405164 13.163837 10.982431 10.236723 10.955242 32 H 1.081761 3.133280 4.455864 5.288256 4.952175 33 H 3.149334 1.080263 2.849739 3.380573 4.185831 34 H 4.503950 3.762593 3.832790 2.795178 2.180458 35 H 6.066953 6.720019 6.199935 5.453717 3.888390 36 H 5.965262 5.259062 2.899987 2.194958 2.671316 37 H 9.641754 7.881146 6.534974 5.677325 6.810867 38 H 11.460097 9.816590 8.150401 7.342035 8.390296 39 H 13.623436 12.090628 10.224638 9.443386 10.379874 40 H 12.471411 11.502407 9.150302 8.433842 8.961493 41 H 10.034878 9.052696 6.724159 5.955925 6.523203 42 H 3.745476 3.333587 1.087884 2.177699 2.831359 43 H 4.104865 2.766227 1.092756 2.153958 3.496115 16 17 18 19 20 16 C 0.000000 17 C 1.387467 0.000000 18 C 2.433923 1.396933 0.000000 19 C 2.794479 2.390403 1.382609 0.000000 20 C 2.397183 2.728632 2.377702 1.368411 0.000000 21 C 3.548968 4.681893 4.983572 4.271242 2.998154 22 C 4.495481 5.664622 6.085570 5.485161 4.292933 23 C 6.438405 7.628319 8.227360 7.789334 6.663068 24 C 6.547622 7.629823 7.997511 7.392310 6.306604 25 C 7.853452 8.846193 9.093951 8.428538 7.421062 26 C 8.974653 10.003980 10.345501 9.749146 8.732630 27 C 10.200759 11.166985 11.417658 10.777752 9.818003 28 C 10.439341 11.303929 11.384026 10.651309 9.773712 29 C 9.499553 10.299680 10.264974 9.461646 8.626555 30 C 8.173548 9.031104 9.064491 8.279164 7.375425 31 C 11.799293 12.615822 12.634716 11.882718 11.057685 32 H 5.019665 5.269293 5.524670 5.425707 5.116518 33 H 4.322662 5.472627 6.376373 6.261155 5.258054 34 H 1.083512 2.129911 3.399636 3.876509 3.399074 35 H 3.399048 2.141487 1.089814 2.176385 3.383158 36 H 3.947320 4.860380 4.851081 3.902138 2.690303 37 H 7.295787 8.491357 9.169306 8.802370 7.691540 38 H 9.018587 10.116690 10.596261 10.087774 9.028021 39 H 11.081724 12.072346 12.383644 11.786041 10.814779 40 H 9.915871 10.618040 10.442982 9.576099 8.832679 41 H 7.508931 8.297808 8.217200 7.358781 6.494739 42 H 4.064426 5.021330 5.106601 4.184112 2.928869 43 H 4.461968 5.699008 6.165801 5.497865 4.183063 21 22 23 24 25 21 C 0.000000 22 C 1.382606 0.000000 23 C 3.793426 2.426389 0.000000 24 C 3.530134 2.225267 1.403861 0.000000 25 C 4.808547 3.607025 2.554992 1.471430 0.000000 26 C 6.026532 4.732150 3.021056 2.508609 1.401774 27 C 7.225279 5.989843 4.406125 3.777963 2.422044 28 C 7.420098 6.334752 5.219660 4.266598 2.795387 29 C 6.475780 5.551471 4.972309 3.758053 2.422466 30 C 5.109439 4.166984 3.796754 2.479149 1.402429 31 C 8.800170 7.748973 6.624293 5.696543 4.225354 32 H 6.611746 7.819381 9.858852 10.020937 11.365930 33 H 4.656814 5.279298 6.613222 7.219291 8.663750 34 H 3.877766 4.600312 6.246610 6.586039 7.955887 35 H 6.017060 7.076807 9.165808 8.902965 9.937433 36 H 1.085143 2.089669 4.460967 3.870211 4.928122 37 H 4.839894 3.489356 1.081631 2.238921 2.943201 38 H 6.209927 4.847779 2.715786 2.747808 2.167703 39 H 8.160270 6.878646 5.059914 4.654208 3.405616 40 H 6.956919 6.193253 5.917803 4.626098 3.406573 41 H 4.479772 3.778425 4.071220 2.669343 2.149756 42 H 2.697437 3.892684 6.098234 5.907301 7.101688 43 H 2.767810 3.482430 5.208323 5.381789 6.695568 26 27 28 29 30 26 C 0.000000 27 C 1.386127 0.000000 28 C 2.410978 1.401672 0.000000 29 C 2.792558 2.429726 1.402348 0.000000 30 C 2.418207 2.791602 2.410308 1.385249 0.000000 31 C 3.717506 2.451022 1.429967 2.452798 3.717645 32 H 12.499980 13.751344 13.974320 12.975961 11.646587 33 H 9.511539 10.863262 11.425121 10.737498 9.369173 34 H 8.961886 10.243251 10.622398 9.796240 8.450539 35 H 11.185132 12.211005 12.123624 10.987749 9.842456 36 H 6.255579 7.327900 7.317037 6.224624 4.925216 37 H 2.888076 4.221669 5.270456 5.308945 4.319434 38 H 1.084568 2.129484 3.386133 3.876996 3.409164 39 H 2.147829 1.084397 2.158749 3.411813 3.875986 40 H 3.877105 3.411694 2.159232 1.084561 2.147865 41 H 3.397318 3.875671 3.396570 2.146041 1.084129 42 H 8.302893 9.453646 9.566075 8.549139 7.262447 43 H 7.701553 8.952295 9.313623 8.506800 7.182260 31 32 33 34 35 31 C 0.000000 32 H 15.334634 0.000000 33 H 12.843568 4.165260 0.000000 34 H 12.009144 5.232571 3.868135 0.000000 35 H 13.330587 6.172889 7.360864 4.264838 0.000000 36 H 8.634505 6.800836 5.437104 4.512977 5.831516 37 H 6.602401 10.696962 7.221854 6.994727 10.092127 38 H 4.578593 12.497388 9.238240 8.876382 11.464945 39 H 2.673407 14.634051 11.577843 11.055876 13.178401 40 H 2.675655 13.320956 11.368962 10.313083 11.107150 41 H 4.595904 10.902651 8.945439 7.900437 8.981494 42 H 10.889352 4.587988 3.832072 4.534615 6.144799 43 H 10.688110 5.132476 2.760762 4.517613 7.248963 36 37 38 39 40 36 H 0.000000 37 H 5.539516 0.000000 38 H 6.611192 2.216597 0.000000 39 H 8.328909 4.663550 2.451373 0.000000 40 H 6.548156 6.334114 4.961507 4.306646 0.000000 41 H 4.116550 4.803660 4.303399 4.960065 2.478691 42 H 2.676054 7.072706 8.473696 10.385035 8.888583 43 H 3.313883 6.037962 7.661014 9.772250 9.040606 41 42 43 41 H 0.000000 42 H 6.526482 0.000000 43 H 6.674096 1.782176 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149155 0.0583584 0.0552069 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5202551183 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.002638 -0.001452 0.000840 Rot= 1.000000 0.000025 -0.000007 -0.000097 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2905 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2907 2721. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425744 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007831 -0.000025191 -0.000010978 2 9 0.000002485 0.000007680 0.000014204 3 9 0.000025433 0.000021701 0.000021459 4 8 -0.000025499 -0.000027468 -0.000010760 5 1 0.000019999 -0.000000960 0.000013326 6 7 -0.000007831 -0.000012361 0.000026529 7 7 -0.000003796 0.000007631 0.000000412 8 7 -0.000015925 0.000008348 0.000017883 9 7 -0.000003678 -0.000009197 -0.000012198 10 7 -0.000002861 0.000003607 0.000012537 11 6 0.000003022 0.000000237 0.000004984 12 6 0.000008721 -0.000014957 -0.000042982 13 6 0.000020433 -0.000005503 -0.000011345 14 6 0.000034811 0.000027512 -0.000016551 15 6 -0.000013932 0.000001990 -0.000007201 16 6 -0.000008700 -0.000001275 -0.000005214 17 6 -0.000004250 -0.000033155 -0.000012950 18 6 -0.000005129 0.000031416 0.000005319 19 6 0.000023995 -0.000006868 0.000012517 20 6 -0.000053153 -0.000012021 -0.000036832 21 6 -0.000016801 0.000006898 0.000030419 22 6 -0.000003767 0.000031952 0.000001929 23 6 -0.000005993 0.000012771 0.000020661 24 6 0.000011813 -0.000014282 -0.000023444 25 6 -0.000000339 -0.000013707 0.000010769 26 6 -0.000002319 -0.000004302 0.000007474 27 6 0.000003922 -0.000019496 -0.000000003 28 6 -0.000006232 0.000012566 0.000020190 29 6 0.000004553 0.000004765 -0.000016235 30 6 -0.000000407 0.000022906 0.000014616 31 6 0.000014256 -0.000010615 -0.000028183 32 1 -0.000003988 0.000000886 0.000005437 33 1 -0.000000267 0.000005291 -0.000003284 34 1 0.000009506 0.000006314 0.000007941 35 1 0.000003568 -0.000004174 0.000000167 36 1 0.000000684 -0.000005579 -0.000008662 37 1 0.000003480 0.000004796 -0.000002088 38 1 -0.000002071 0.000006896 0.000003674 39 1 0.000002261 0.000001755 -0.000003451 40 1 0.000002386 -0.000001897 -0.000001201 41 1 0.000000507 -0.000003592 0.000002828 42 1 -0.000006002 -0.000006856 0.000000585 43 1 -0.000010725 0.000005540 -0.000002299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053153 RMS 0.000014671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040014 RMS 0.000007561 Search for a local minimum. Step number 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.77D-08 DEPred=-5.65D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.79D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00077 0.00282 0.00743 0.00925 0.01180 Eigenvalues --- 0.01221 0.01492 0.01555 0.01707 0.01777 Eigenvalues --- 0.01791 0.01838 0.02000 0.02025 0.02063 Eigenvalues --- 0.02064 0.02084 0.02127 0.02132 0.02145 Eigenvalues --- 0.02169 0.02172 0.02185 0.02199 0.02206 Eigenvalues --- 0.02253 0.02292 0.02316 0.02362 0.02443 Eigenvalues --- 0.02463 0.02513 0.02547 0.03581 0.04527 Eigenvalues --- 0.05508 0.06408 0.06719 0.07051 0.07479 Eigenvalues --- 0.07968 0.08409 0.09479 0.12371 0.13082 Eigenvalues --- 0.15799 0.15882 0.15973 0.15998 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16077 0.16360 Eigenvalues --- 0.16646 0.17711 0.20189 0.22037 0.22295 Eigenvalues --- 0.22920 0.23121 0.23416 0.23580 0.23775 Eigenvalues --- 0.23861 0.24006 0.24723 0.24888 0.24948 Eigenvalues --- 0.25012 0.25070 0.25380 0.25843 0.26461 Eigenvalues --- 0.27586 0.28239 0.30960 0.32743 0.34295 Eigenvalues --- 0.34450 0.34529 0.34960 0.35159 0.35318 Eigenvalues --- 0.35359 0.35402 0.35444 0.35525 0.35724 Eigenvalues --- 0.35807 0.35875 0.36309 0.36569 0.38372 Eigenvalues --- 0.39882 0.41108 0.41615 0.42092 0.42357 Eigenvalues --- 0.43432 0.44477 0.44846 0.45397 0.46301 Eigenvalues --- 0.46590 0.46643 0.46779 0.47935 0.48966 Eigenvalues --- 0.49180 0.49946 0.51522 0.52079 0.53146 Eigenvalues --- 0.53816 0.54263 0.55302 0.56712 0.59821 Eigenvalues --- 0.63719 0.66708 1.27131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.04187681D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.06758 -0.64218 -0.90371 0.47831 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00246661 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000378 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 3.35043 0.00002 -0.00008 0.00007 -0.00001 3.35042 R2 3.18675 0.00001 0.00011 -0.00003 0.00008 3.18682 R3 2.54609 -0.00001 -0.00002 -0.00001 -0.00003 2.54607 R4 2.59258 0.00004 -0.00010 0.00009 -0.00001 2.59257 R5 1.82735 -0.00002 0.00003 -0.00003 -0.00000 1.82735 R6 2.66176 0.00003 -0.00014 0.00008 -0.00007 2.66170 R7 2.56895 0.00001 -0.00004 0.00003 -0.00001 2.56894 R8 2.49561 -0.00003 -0.00000 -0.00003 -0.00003 2.49558 R9 2.55561 -0.00001 -0.00002 0.00001 -0.00001 2.55560 R10 2.49600 -0.00000 0.00002 -0.00001 0.00001 2.49600 R11 2.54591 0.00002 0.00001 0.00001 0.00002 2.54593 R12 2.72437 -0.00001 0.00001 -0.00003 -0.00003 2.72434 R13 2.53564 -0.00001 -0.00003 -0.00001 -0.00004 2.53561 R14 2.53068 0.00000 0.00004 -0.00002 0.00002 2.53070 R15 2.19723 0.00001 -0.00001 0.00001 0.00000 2.19723 R16 2.04423 -0.00001 -0.00000 -0.00001 -0.00001 2.04423 R17 2.04140 -0.00001 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92868 -0.00001 -0.00003 -0.00004 -0.00007 2.92861 R19 2.05580 -0.00001 -0.00001 -0.00000 -0.00001 2.05579 R20 2.06501 -0.00001 0.00001 -0.00001 -0.00000 2.06501 R21 2.95881 0.00001 0.00026 -0.00008 0.00019 2.95900 R22 2.79310 0.00002 -0.00006 0.00005 -0.00001 2.79309 R23 2.64315 -0.00001 0.00003 -0.00001 0.00002 2.64317 R24 2.63824 0.00000 -0.00002 0.00000 -0.00002 2.63822 R25 2.62193 -0.00000 -0.00002 0.00000 -0.00001 2.62192 R26 2.04754 -0.00001 0.00000 -0.00001 -0.00001 2.04753 R27 2.63982 0.00003 0.00003 0.00001 0.00004 2.63986 R28 2.61275 -0.00000 -0.00008 0.00003 -0.00004 2.61271 R29 2.05945 -0.00000 -0.00001 -0.00000 -0.00001 2.05944 R30 2.58592 -0.00003 0.00001 -0.00002 -0.00001 2.58591 R31 2.61275 -0.00001 0.00007 -0.00003 0.00004 2.61279 R32 2.05062 -0.00001 -0.00000 -0.00000 -0.00001 2.05061 R33 2.65291 -0.00002 -0.00004 0.00000 -0.00004 2.65288 R34 2.04399 -0.00001 -0.00000 -0.00000 -0.00001 2.04398 R35 2.78060 0.00002 0.00004 0.00000 0.00004 2.78064 R36 2.64897 0.00001 0.00001 -0.00001 0.00001 2.64897 R37 2.65021 0.00002 0.00002 0.00000 0.00002 2.65023 R38 2.61940 -0.00001 -0.00003 0.00001 -0.00002 2.61938 R39 2.04954 -0.00001 -0.00001 -0.00001 -0.00002 2.04952 R40 2.64878 0.00001 0.00000 0.00001 0.00001 2.64879 R41 2.04921 -0.00000 0.00001 -0.00001 0.00000 2.04921 R42 2.65005 0.00001 -0.00001 0.00001 -0.00000 2.65005 R43 2.70225 -0.00002 0.00000 -0.00002 -0.00002 2.70223 R44 2.61774 -0.00001 -0.00001 -0.00001 -0.00001 2.61773 R45 2.04952 -0.00000 0.00001 -0.00001 0.00000 2.04953 R46 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 A1 1.55410 -0.00001 0.00003 -0.00003 -0.00000 1.55409 A2 1.90557 0.00001 0.00003 0.00000 0.00003 1.90560 A3 1.78750 -0.00000 -0.00001 0.00001 -0.00000 1.78750 A4 1.78545 -0.00001 -0.00001 -0.00002 -0.00003 1.78542 A5 1.91546 -0.00000 -0.00000 0.00002 0.00001 1.91547 A6 2.11247 -0.00001 0.00000 -0.00004 -0.00003 2.11244 A7 2.25473 0.00001 -0.00000 0.00002 0.00002 2.25475 A8 1.95828 0.00000 0.00003 -0.00001 0.00002 1.95830 A9 2.01077 0.00001 0.00002 0.00001 0.00002 2.01079 A10 2.15123 -0.00000 0.00000 0.00001 0.00001 2.15125 A11 2.12116 -0.00001 -0.00002 -0.00001 -0.00003 2.12112 A12 1.92559 0.00000 0.00000 -0.00001 -0.00001 1.92558 A13 2.21589 -0.00000 -0.00006 0.00003 -0.00003 2.21586 A14 2.14171 -0.00000 0.00006 -0.00002 0.00004 2.14175 A15 1.95936 -0.00000 0.00002 -0.00003 -0.00001 1.95935 A16 1.87823 0.00000 0.00002 0.00000 0.00002 1.87825 A17 1.90779 0.00001 -0.00003 0.00003 0.00001 1.90780 A18 1.92104 -0.00000 -0.00002 0.00000 -0.00002 1.92103 A19 1.88399 -0.00000 -0.00002 -0.00001 -0.00003 1.88396 A20 1.91332 0.00000 0.00002 0.00000 0.00003 1.91335 A21 1.83639 -0.00001 0.00009 -0.00007 0.00001 1.83641 A22 1.95366 0.00001 -0.00005 0.00006 0.00001 1.95366 A23 1.95709 -0.00001 0.00011 -0.00005 0.00007 1.95716 A24 1.93308 0.00000 0.00001 0.00004 0.00004 1.93312 A25 1.93632 0.00001 0.00020 -0.00000 0.00020 1.93652 A26 1.84936 -0.00001 -0.00034 0.00003 -0.00031 1.84904 A27 2.09264 -0.00000 -0.00012 0.00007 -0.00005 2.09259 A28 2.12758 0.00000 0.00003 -0.00004 -0.00001 2.12757 A29 2.06168 0.00000 0.00009 -0.00004 0.00005 2.06174 A30 2.07608 -0.00000 -0.00004 0.00001 -0.00003 2.07606 A31 2.13627 -0.00001 0.00007 -0.00005 0.00002 2.13628 A32 2.06927 0.00001 -0.00004 0.00004 -0.00000 2.06927 A33 2.06469 0.00000 0.00001 0.00001 0.00002 2.06471 A34 2.08995 0.00000 -0.00003 0.00001 -0.00002 2.08993 A35 2.12727 -0.00001 0.00001 -0.00001 -0.00000 2.12727 A36 2.07052 -0.00000 -0.00006 0.00004 -0.00002 2.07050 A37 2.06598 -0.00000 0.00007 -0.00005 0.00002 2.06599 A38 2.14519 0.00000 -0.00002 0.00002 -0.00000 2.14519 A39 2.08749 -0.00000 0.00014 -0.00009 0.00006 2.08755 A40 2.05203 -0.00000 0.00012 -0.00007 0.00005 2.05207 A41 2.09131 -0.00001 0.00003 -0.00003 0.00001 2.09131 A42 2.13917 0.00001 -0.00015 0.00009 -0.00006 2.13911 A43 2.23074 -0.00001 0.00002 -0.00002 0.00000 2.23074 A44 2.04182 -0.00000 0.00002 -0.00003 -0.00002 2.04181 A45 2.01061 0.00001 -0.00004 0.00005 0.00002 2.01062 A46 1.96648 -0.00000 -0.00001 0.00001 0.00000 1.96648 A47 2.19065 -0.00001 0.00002 -0.00002 -0.00000 2.19065 A48 2.12480 0.00001 -0.00001 0.00001 -0.00000 2.12480 A49 1.94925 0.00000 -0.00005 0.00003 -0.00002 1.94923 A50 2.09892 -0.00000 -0.00006 -0.00001 -0.00007 2.09885 A51 2.23498 -0.00000 0.00011 -0.00002 0.00009 2.23508 A52 1.99662 0.00000 0.00000 0.00000 0.00000 1.99662 A53 2.09822 0.00000 -0.00008 0.00001 -0.00007 2.09815 A54 2.18829 -0.00001 0.00008 -0.00001 0.00007 2.18836 A55 2.12274 0.00001 0.00006 0.00001 0.00007 2.12281 A56 2.08065 -0.00000 -0.00001 -0.00002 -0.00003 2.08063 A57 2.07979 -0.00000 -0.00005 0.00001 -0.00004 2.07975 A58 2.10541 0.00000 0.00004 -0.00001 0.00003 2.10544 A59 2.10864 0.00000 0.00002 0.00002 0.00003 2.10867 A60 2.06912 -0.00000 -0.00005 -0.00001 -0.00006 2.06906 A61 2.08961 -0.00000 0.00001 0.00000 0.00001 2.08962 A62 2.09932 0.00000 0.00000 -0.00000 -0.00000 2.09932 A63 2.09425 0.00000 -0.00001 0.00000 -0.00001 2.09424 A64 2.09636 0.00000 -0.00003 0.00000 -0.00003 2.09633 A65 2.09257 -0.00000 0.00001 -0.00001 0.00001 2.09258 A66 2.09426 0.00000 0.00002 0.00000 0.00002 2.09428 A67 2.08890 -0.00000 0.00002 -0.00001 0.00001 2.08892 A68 2.09382 0.00000 -0.00002 0.00001 -0.00001 2.09381 A69 2.10046 -0.00000 -0.00001 0.00000 -0.00000 2.10045 A70 2.10630 0.00000 0.00001 0.00000 0.00002 2.10632 A71 2.07885 -0.00000 -0.00001 -0.00001 -0.00002 2.07884 A72 2.09803 0.00000 -0.00001 0.00000 -0.00000 2.09803 A73 3.14152 -0.00000 -0.00001 -0.00001 -0.00002 3.14150 A74 3.14140 -0.00000 0.00008 -0.00012 -0.00004 3.14136 D1 -0.00632 0.00000 0.00004 0.00000 0.00004 -0.00628 D2 3.08192 -0.00000 0.00005 -0.00004 0.00001 3.08192 D3 0.00085 -0.00000 0.00005 -0.00001 0.00005 0.00089 D4 3.13459 0.00000 0.00033 0.00002 0.00034 3.13494 D5 -2.88302 -0.00001 0.00004 -0.00020 -0.00016 -2.88318 D6 -0.78224 -0.00000 0.00007 -0.00017 -0.00010 -0.78234 D7 1.29356 -0.00001 -0.00032 -0.00012 -0.00045 1.29312 D8 0.00233 -0.00000 0.00008 -0.00009 -0.00001 0.00232 D9 3.13647 0.00000 0.00000 0.00000 0.00001 3.13648 D10 -0.00461 0.00000 -0.00004 0.00005 0.00001 -0.00461 D11 3.13842 0.00000 -0.00003 0.00004 0.00000 3.13842 D12 -0.00374 -0.00000 0.00005 -0.00006 -0.00001 -0.00374 D13 -3.11362 -0.00000 0.00006 -0.00009 -0.00003 -3.11365 D14 0.00085 0.00000 -0.00008 0.00009 0.00001 0.00086 D15 -3.13343 -0.00000 -0.00001 0.00000 -0.00001 -3.13344 D16 0.00555 0.00000 -0.00000 0.00000 -0.00000 0.00555 D17 -3.13741 -0.00000 -0.00001 0.00001 0.00000 -3.13741 D18 3.11209 0.00000 -0.00002 0.00004 0.00002 3.11211 D19 -0.03087 0.00000 -0.00003 0.00005 0.00003 -0.03084 D20 1.78261 0.00000 -0.00001 0.00002 0.00002 1.78263 D21 -0.33385 0.00000 -0.00000 0.00004 0.00003 -0.33382 D22 -2.41058 -0.00000 -0.00003 0.00001 -0.00002 -2.41060 D23 -1.32048 -0.00000 0.00001 -0.00002 -0.00001 -1.32049 D24 2.84625 0.00000 0.00001 -0.00001 0.00000 2.84625 D25 0.76952 -0.00000 -0.00001 -0.00003 -0.00005 0.76947 D26 0.01024 -0.00000 -0.00013 0.00000 -0.00012 0.01012 D27 -3.08029 0.00000 -0.00014 0.00005 -0.00009 -3.08037 D28 -0.00976 -0.00000 0.00017 -0.00001 0.00016 -0.00960 D29 -3.14129 -0.00000 0.00002 -0.00000 0.00001 -3.14128 D30 1.13962 0.00000 -0.00007 0.00011 0.00004 1.13966 D31 -0.97467 -0.00000 -0.00007 0.00006 -0.00000 -0.97467 D32 -3.02337 -0.00000 0.00023 0.00000 0.00024 -3.02313 D33 -3.05186 0.00000 -0.00005 0.00009 0.00005 -3.05181 D34 1.11704 -0.00000 -0.00004 0.00005 0.00001 1.11704 D35 -0.93166 -0.00000 0.00025 -0.00001 0.00025 -0.93142 D36 -0.96419 0.00000 -0.00004 0.00009 0.00006 -0.96414 D37 -3.07848 -0.00000 -0.00003 0.00005 0.00001 -3.07847 D38 1.15600 -0.00000 0.00026 -0.00001 0.00025 1.15626 D39 -0.04442 -0.00000 0.00011 -0.00001 0.00011 -0.04431 D40 -3.13035 0.00000 0.00002 0.00015 0.00017 -3.13018 D41 1.99904 -0.00000 0.00019 -0.00004 0.00016 1.99920 D42 -1.08689 -0.00000 0.00010 0.00012 0.00022 -1.08667 D43 -2.18284 0.00001 0.00023 -0.00000 0.00023 -2.18261 D44 1.01441 0.00001 0.00013 0.00016 0.00029 1.01471 D45 0.10756 0.00000 -0.00073 0.00023 -0.00051 0.10705 D46 -3.02724 0.00000 -0.00036 0.00015 -0.00021 -3.02745 D47 -1.94019 0.00001 -0.00105 0.00035 -0.00070 -1.94089 D48 1.20820 0.00001 -0.00068 0.00027 -0.00040 1.20780 D49 2.24379 0.00000 -0.00095 0.00029 -0.00067 2.24312 D50 -0.89100 0.00000 -0.00058 0.00021 -0.00037 -0.89137 D51 -3.11032 0.00000 0.00003 0.00009 0.00012 -3.11020 D52 -0.02962 0.00000 -0.00018 0.00012 -0.00006 -0.02968 D53 -0.02231 0.00000 0.00012 -0.00006 0.00006 -0.02225 D54 3.05839 0.00000 -0.00010 -0.00003 -0.00012 3.05827 D55 0.05668 -0.00000 -0.00004 0.00004 0.00000 0.05669 D56 -3.12464 -0.00000 0.00002 -0.00023 -0.00021 -3.12485 D57 -3.03020 0.00000 -0.00012 0.00019 0.00007 -3.03013 D58 0.07166 -0.00000 -0.00006 -0.00008 -0.00014 0.07152 D59 3.13988 0.00000 0.00005 -0.00001 0.00004 3.13992 D60 -0.05618 0.00000 -0.00012 0.00012 0.00000 -0.05618 D61 0.05682 0.00000 0.00025 -0.00004 0.00021 0.05703 D62 -3.13924 0.00000 0.00008 0.00009 0.00017 -3.13906 D63 -3.10961 -0.00000 -0.00013 0.00010 -0.00002 -3.10964 D64 0.08905 -0.00000 0.00006 -0.00004 0.00002 0.08907 D65 0.08721 -0.00000 0.00005 -0.00003 0.00002 0.08723 D66 -2.99730 -0.00000 0.00023 -0.00018 0.00005 -2.99725 D67 -0.03804 -0.00000 0.00002 -0.00011 -0.00009 -0.03813 D68 3.04373 -0.00000 -0.00017 0.00004 -0.00013 3.04360 D69 3.05993 0.00000 0.00006 -0.00011 -0.00006 3.05987 D70 -0.04107 0.00000 -0.00001 0.00017 0.00016 -0.04091 D71 0.07841 0.00000 0.00074 -0.00007 0.00068 0.07908 D72 -3.12108 0.00000 0.00076 -0.00012 0.00064 -3.12044 D73 -3.06989 0.00000 0.00038 0.00001 0.00039 -3.06950 D74 0.01381 0.00000 0.00039 -0.00005 0.00035 0.01416 D75 0.00484 0.00000 -0.00014 0.00001 -0.00013 0.00472 D76 3.13577 0.00000 0.00002 0.00001 0.00003 3.13580 D77 -3.12814 -0.00000 -0.00044 -0.00001 -0.00045 -3.12860 D78 0.00278 -0.00000 -0.00028 -0.00002 -0.00030 0.00248 D79 -3.07463 -0.00001 -0.00362 -0.00011 -0.00372 -3.07836 D80 0.06695 -0.00001 -0.00350 -0.00011 -0.00361 0.06333 D81 0.07820 -0.00000 -0.00379 -0.00010 -0.00389 0.07431 D82 -3.06340 -0.00000 -0.00367 -0.00010 -0.00378 -3.06718 D83 -3.13883 -0.00000 0.00000 -0.00001 -0.00001 -3.13884 D84 0.00848 -0.00000 -0.00027 -0.00002 -0.00029 0.00819 D85 0.00277 -0.00000 -0.00011 -0.00001 -0.00012 0.00265 D86 -3.13310 -0.00000 -0.00038 -0.00002 -0.00040 -3.13351 D87 3.13911 0.00000 -0.00001 0.00001 0.00001 3.13911 D88 -0.00122 0.00000 -0.00003 0.00001 -0.00002 -0.00124 D89 -0.00250 0.00000 0.00010 0.00001 0.00011 -0.00238 D90 3.14036 0.00000 0.00008 0.00001 0.00009 3.14045 D91 -0.00099 -0.00000 0.00005 -0.00000 0.00005 -0.00095 D92 -3.14072 -0.00000 -0.00004 -0.00001 -0.00005 -3.14077 D93 3.13500 0.00000 0.00032 0.00001 0.00033 3.13533 D94 -0.00472 0.00000 0.00022 0.00001 0.00023 -0.00449 D95 -0.00109 0.00000 0.00002 0.00001 0.00003 -0.00105 D96 3.14117 0.00000 -0.00003 0.00001 -0.00002 3.14115 D97 3.13864 0.00000 0.00011 0.00002 0.00013 3.13877 D98 -0.00229 0.00000 0.00006 0.00001 0.00008 -0.00221 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00004 0.00132 D100 -3.14100 0.00000 -0.00000 -0.00000 -0.00001 -3.14101 D101 -3.14090 -0.00000 0.00002 -0.00001 0.00001 -3.14089 D102 -0.00007 -0.00000 0.00005 -0.00000 0.00004 -0.00003 D103 0.00045 -0.00000 -0.00003 -0.00000 -0.00003 0.00042 D104 3.14077 0.00000 -0.00001 0.00000 -0.00001 3.14076 D105 -3.14037 -0.00000 -0.00006 -0.00001 -0.00007 -3.14044 D106 -0.00006 -0.00000 -0.00003 -0.00000 -0.00004 -0.00010 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.015323 0.000006 NO RMS Displacement 0.002467 0.000004 NO Predicted change in Energy=-5.088751D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187939 5.350994 7.722011 2 9 0 -0.347079 7.426909 1.448967 3 9 0 2.945191 10.163298 4.810934 4 8 0 2.714796 5.927509 5.037743 5 1 0 1.767696 5.739422 4.985843 6 7 0 5.185915 6.076024 1.638416 7 7 0 4.918853 8.141633 2.523939 8 7 0 4.749428 7.191677 3.471445 9 7 0 1.876945 7.723358 8.748088 10 7 0 -0.092556 9.153267 15.952737 11 6 0 5.178274 7.421915 1.447234 12 6 0 4.908026 5.970424 2.925127 13 6 0 4.408105 7.546069 4.826541 14 6 0 2.905665 7.319847 5.131892 15 6 0 2.008613 8.103317 4.115375 16 6 0 1.191844 7.402431 3.222057 17 6 0 0.433522 8.115308 2.304561 18 6 0 0.412321 9.512039 2.291508 19 6 0 1.250715 10.195411 3.152694 20 6 0 2.042386 9.495899 4.022451 21 6 0 2.553805 7.841057 6.469477 22 6 0 2.197695 7.119285 7.593705 23 6 0 1.757624 5.499430 9.345810 24 6 0 1.636890 6.844402 9.729535 25 6 0 1.268491 7.317278 11.073352 26 6 0 1.083910 6.427575 12.140748 27 6 0 0.733767 6.895406 13.397670 28 6 0 0.563506 8.271225 13.604634 29 6 0 0.748023 9.170301 12.544354 30 6 0 1.097570 8.691954 11.292198 31 6 0 0.201779 8.757768 14.899705 32 1 0 5.375480 7.886310 0.490339 33 1 0 4.813637 5.058520 3.496516 34 1 0 1.170292 6.319875 3.182095 35 1 0 -0.303991 10.013050 1.640686 36 1 0 2.566594 8.918590 6.597091 37 1 0 1.603427 4.616746 9.951624 38 1 0 1.216457 5.359937 12.003459 39 1 0 0.593159 6.202123 14.219561 40 1 0 0.616205 10.234428 12.707242 41 1 0 1.241586 9.379377 10.466344 42 1 0 4.663910 8.594052 4.967158 43 1 0 4.988590 6.930562 5.518134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077204 0.000000 3 F 5.675039 5.443316 0.000000 4 O 2.795575 4.950009 4.248110 0.000000 5 H 2.795370 4.453019 4.581241 0.966990 0.000000 6 N 6.820825 5.698667 5.638398 4.205224 4.796122 7 N 6.501192 5.421848 3.634944 4.009915 4.664909 8 N 5.293075 5.488182 3.725592 2.862017 3.645981 9 N 2.603395 7.636185 4.753487 4.206392 4.254694 10 N 9.348946 14.608368 11.592577 11.722791 11.635619 11 C 7.252836 5.525355 4.880196 4.603665 5.194669 12 C 5.549113 5.649471 4.998918 3.045529 3.763188 13 C 4.258079 5.833865 2.998375 2.351944 3.203298 14 C 3.331700 4.914849 2.861782 1.408510 1.952958 15 C 4.540403 3.621678 2.367383 2.466495 2.530565 16 C 5.044817 2.347921 3.636089 2.791325 2.491616 17 C 6.329943 1.347320 4.096908 4.178632 3.822844 18 C 7.068060 2.373675 3.631401 5.068733 4.830024 19 C 6.724984 3.622187 2.371084 4.889983 4.845982 20 C 5.557713 4.075915 1.371927 3.770460 3.887764 21 C 2.811248 5.813103 2.880408 2.395297 2.689983 22 C 1.772966 6.657951 4.191489 2.867170 2.981587 23 C 1.686395 8.396730 6.612645 4.433832 4.366578 24 C 2.562045 8.534825 6.076130 4.900559 4.872443 25 C 3.992887 9.759655 7.080186 6.360175 6.308454 26 C 4.680079 10.833308 8.434819 7.304966 7.220372 27 C 6.059120 12.009256 9.449950 8.645790 8.553604 28 C 6.765485 12.218931 9.304920 9.138527 9.063314 29 C 6.317868 11.284781 8.100579 8.410298 8.363119 30 C 5.009706 10.028786 6.898213 7.026791 6.995472 31 C 8.189642 13.527556 10.549176 10.563328 10.480799 32 H 8.299718 5.820455 5.455137 5.620946 6.151000 33 H 4.983436 6.036117 5.592634 2.745115 3.458248 34 H 4.752386 2.555713 4.535999 2.445991 1.986788 35 H 8.057729 2.593596 4.542051 6.111033 5.809119 36 H 3.759862 6.100638 2.209749 3.376403 3.652597 37 H 2.419081 9.164969 7.680577 5.205715 5.093757 38 H 4.390291 10.868041 8.820047 7.147612 7.049454 39 H 6.744324 12.863600 10.475936 9.427754 9.319612 40 H 7.153377 11.642974 8.232917 9.042945 9.008386 41 H 4.965362 9.362109 5.958227 6.599656 6.600148 42 H 4.923115 6.232969 2.332582 3.303707 4.066610 43 H 3.898173 6.728585 3.889241 2.531212 3.475099 6 7 8 9 10 6 N 0.000000 7 N 2.263231 0.000000 8 N 2.189794 1.352364 0.000000 9 N 8.013141 6.940330 6.031319 0.000000 10 N 15.563787 14.369072 13.530532 7.604639 0.000000 11 C 1.359424 1.320828 2.081910 8.018236 15.530255 12 C 1.320605 2.207989 1.347247 6.794638 14.312754 13 C 3.595853 2.432598 1.441659 4.670839 12.109140 14 C 4.353276 3.395538 2.484547 3.781264 11.377233 15 C 4.510043 3.317172 2.959358 4.650132 12.068158 16 C 4.496651 3.863208 3.572536 5.577578 12.914539 17 C 5.214180 4.490770 4.565278 6.614842 13.697694 18 C 5.917764 4.716023 5.058343 6.857983 13.675262 19 C 5.894759 4.250715 4.622231 6.149117 12.912456 20 C 5.221201 3.514774 3.597378 5.049844 12.124649 21 C 5.777759 4.609888 3.772354 2.379929 9.932640 22 C 6.744132 5.844007 4.848671 1.341785 8.902570 23 C 8.455149 7.969474 6.806082 2.305941 7.773363 24 C 8.868606 8.023384 6.998013 1.339190 6.859307 25 C 10.291012 9.332586 8.361919 2.437615 5.388107 26 C 11.280470 10.494179 9.443341 3.717271 4.831638 27 C 12.600518 11.717766 10.711828 4.859113 3.508434 28 C 13.014452 11.906622 11.016755 5.060763 2.592682 29 C 12.174109 10.902417 10.111572 4.216604 3.510546 30 C 10.805238 9.580575 8.760770 2.831625 4.832166 31 C 14.418569 13.258581 12.399148 6.458992 1.162725 32 H 2.152011 2.099816 3.124332 8.969767 16.449631 33 H 2.150916 3.234588 2.134270 6.580618 13.999826 34 H 4.309017 4.219440 3.695129 5.783546 13.142001 35 H 6.755683 5.617868 6.070327 7.779096 14.339412 36 H 6.287247 4.767321 4.185291 2.555579 9.729042 37 H 9.169140 8.864952 7.649857 3.342806 7.711662 38 H 11.122207 10.550207 9.414479 4.076696 5.630245 39 H 13.393824 12.619861 11.566149 5.822309 3.490466 40 H 12.676493 11.251321 10.566069 4.854878 3.493492 41 H 10.217739 8.839463 8.125245 2.469511 5.650802 42 H 4.206361 2.497798 2.052103 4.777103 11.984141 43 H 3.977611 3.230597 2.077093 4.554499 11.816911 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468182 2.519514 0.000000 14 C 4.330343 3.271116 1.549756 0.000000 15 C 4.198813 3.791110 2.563951 1.565833 0.000000 16 C 4.363713 3.993597 3.597129 2.567386 1.398703 17 C 4.871188 5.000682 4.741491 3.839017 2.400022 18 C 5.272165 5.758114 5.124229 4.369239 2.803416 19 C 5.101626 5.592694 4.448583 3.863282 2.424463 20 C 4.557076 4.673862 3.169389 2.590621 1.396088 21 C 5.682116 4.648015 2.494932 1.478039 2.430598 22 C 6.837729 5.519184 3.567248 2.569430 3.619785 23 C 8.819540 7.167429 5.624729 4.731703 5.848133 24 C 9.026152 7.600272 5.675502 4.793136 5.765573 25 C 10.390356 9.025176 6.995153 6.162896 7.041241 26 C 11.493640 9.988019 8.111654 7.296506 8.250442 27 C 12.761025 11.311684 9.348175 8.556891 9.446972 28 C 13.031492 11.756718 9.610501 8.841843 9.600133 29 C 12.076011 10.957845 8.694767 7.938778 8.589251 30 C 10.732589 9.588231 7.353735 6.565155 7.258325 31 C 14.405518 13.164671 10.983170 10.236639 10.954210 32 H 1.081759 3.133261 4.455808 5.288183 4.952148 33 H 3.149310 1.080261 2.849794 3.380594 4.185921 34 H 4.504237 3.762818 3.832909 2.795205 2.180472 35 H 6.066847 6.719950 6.199962 5.453783 3.888355 36 H 5.965059 5.259021 2.899970 2.194939 2.671128 37 H 9.642259 7.881908 6.535567 5.677358 6.810444 38 H 11.462183 9.819190 8.153156 7.342554 8.389011 39 H 13.625106 12.092808 10.226868 9.443660 10.378469 40 H 12.470384 11.501793 9.149384 8.433406 8.961061 41 H 10.033619 9.051724 6.722741 5.955435 6.523148 42 H 3.745442 3.333602 1.087877 2.177651 2.831423 43 H 4.104831 2.766233 1.092755 2.153905 3.496191 16 17 18 19 20 16 C 0.000000 17 C 1.387461 0.000000 18 C 2.433932 1.396953 0.000000 19 C 2.794461 2.390390 1.382586 0.000000 20 C 2.397220 2.728667 2.377717 1.368406 0.000000 21 C 3.548671 4.681596 4.983328 4.271073 2.997997 22 C 4.494798 5.663869 6.084910 5.484697 4.292584 23 C 6.437536 7.627270 8.226424 7.788701 6.662658 24 C 6.546505 7.628469 7.996255 7.391429 6.306003 25 C 7.852131 8.844531 9.092348 8.427383 7.420277 26 C 8.972460 10.001101 10.342750 9.747283 8.731555 27 C 10.198530 11.164022 11.414768 10.775750 9.816812 28 C 10.437793 11.301897 11.381973 10.649779 9.772674 29 C 9.498819 10.298801 10.264031 9.460805 8.625789 30 C 8.173062 9.030565 9.063914 8.278609 7.374838 31 C 11.797653 12.613648 12.632493 11.881049 11.056551 32 H 5.019883 5.269421 5.524505 5.425290 5.116259 33 H 4.322803 5.472671 6.376321 6.261013 5.258020 34 H 1.083508 2.129901 3.399644 3.876482 3.399099 35 H 3.399057 2.141513 1.089809 2.176358 3.383154 36 H 3.947091 4.860152 4.850889 3.902009 2.690140 37 H 7.294965 8.490359 9.168425 8.801781 7.691159 38 H 9.015842 10.113046 10.592855 10.085585 9.026896 39 H 11.079001 12.068678 12.380093 11.783644 10.813431 40 H 9.915660 10.617901 10.442746 9.575673 8.832045 41 H 7.509360 8.298527 8.217860 7.359040 6.494507 42 H 4.064551 5.021435 5.106644 4.184081 2.928854 43 H 4.462053 5.699064 6.165824 5.497841 4.183078 21 22 23 24 25 21 C 0.000000 22 C 1.382627 0.000000 23 C 3.793470 2.426409 0.000000 24 C 3.530160 2.225271 1.403841 0.000000 25 C 4.808538 3.607016 2.555039 1.471453 0.000000 26 C 6.026760 4.732291 3.021096 2.508681 1.401777 27 C 7.225417 5.989927 4.406201 3.778022 2.422057 28 C 7.420027 6.334731 5.219804 4.266659 2.795426 29 C 6.475483 5.551320 4.972452 3.758072 2.422484 30 C 5.109138 4.166824 3.796881 2.479160 1.402441 31 C 8.800064 7.748932 6.624437 5.696593 4.225383 32 H 6.611656 7.819492 9.859282 10.021246 11.366236 33 H 4.657022 5.279854 6.614216 7.220223 8.664785 34 H 3.877497 4.599664 6.245756 6.584968 7.954646 35 H 6.016790 7.076068 9.164712 8.901507 9.935546 36 H 1.085138 2.089695 4.461002 3.870247 4.928101 37 H 4.839912 3.489361 1.081628 2.238949 2.943354 38 H 6.210428 4.848099 2.715773 2.747932 2.167716 39 H 8.160518 6.878786 5.059961 4.654271 3.405625 40 H 6.956453 6.193020 5.917962 4.626102 3.406587 41 H 4.479207 3.778124 4.071349 2.669317 2.149752 42 H 2.697500 3.893058 6.098833 5.907991 7.102438 43 H 2.768074 3.483204 5.209451 5.383049 6.696949 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410981 1.401678 0.000000 29 C 2.792538 2.429712 1.402347 0.000000 30 C 2.418188 2.791585 2.410310 1.385241 0.000000 31 C 3.717499 2.451023 1.429957 2.452802 3.717643 32 H 12.501101 13.752330 13.974548 12.975411 11.646019 33 H 9.513565 10.865190 11.426248 10.737753 9.369294 34 H 8.959717 10.241082 10.620983 9.795670 8.450197 35 H 11.181825 12.207511 12.121162 10.986671 9.841817 36 H 6.255849 7.328056 7.316906 6.224187 4.924777 37 H 2.888124 4.221828 5.270781 5.309315 4.319763 38 H 1.084558 2.129432 3.386105 3.876967 3.409158 39 H 2.147820 1.084397 2.158749 3.411800 3.875970 40 H 3.877086 3.411683 2.159226 1.084562 2.147857 41 H 3.397297 3.875650 3.396566 2.146030 1.084125 42 H 8.304843 9.455419 9.566793 8.548692 7.261853 43 H 7.704449 8.954990 9.315054 8.506857 7.182086 31 32 33 34 35 31 C 0.000000 32 H 15.334811 0.000000 33 H 12.844703 4.165233 0.000000 34 H 12.007653 5.232865 3.868312 0.000000 35 H 13.327907 6.172739 7.360815 4.264856 0.000000 36 H 8.634327 6.800578 5.437178 4.512779 5.831299 37 H 6.602741 10.697399 7.222814 6.993910 10.091087 38 H 4.578544 12.499279 9.241139 8.873561 11.460815 39 H 2.673406 14.635526 11.580327 11.053172 13.174071 40 H 2.675662 13.319800 11.368639 10.313058 11.106954 41 H 4.595898 10.901331 8.944712 7.901008 8.982349 42 H 10.890036 4.587934 3.832126 4.534721 6.144836 43 H 10.689532 5.132433 2.760814 4.517679 7.248983 36 37 38 39 40 36 H 0.000000 37 H 5.539535 0.000000 38 H 6.611785 2.216327 0.000000 39 H 8.329207 4.663620 2.451303 0.000000 40 H 6.547472 6.334540 4.961479 4.306638 0.000000 41 H 4.115713 4.804011 4.303400 4.960045 2.478676 42 H 2.675956 7.073218 8.476672 10.387459 8.887275 43 H 3.313981 6.038949 7.665200 9.775749 9.039721 41 42 43 41 H 0.000000 42 H 6.524576 0.000000 43 H 6.672445 1.782187 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148861 0.0583616 0.0552126 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5392355363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.003515 -0.001941 0.001114 Rot= 1.000000 0.000033 -0.000009 -0.000128 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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1714 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3201 996. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425751 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000021572 0.000004238 2 9 0.000001152 0.000002403 0.000008799 3 9 0.000022702 0.000018358 0.000023489 4 8 -0.000029171 -0.000038163 -0.000011785 5 1 0.000019466 -0.000000464 0.000009248 6 7 -0.000003785 -0.000010195 0.000013027 7 7 0.000000471 -0.000006415 -0.000006441 8 7 -0.000013356 0.000000731 0.000020673 9 7 0.000000296 -0.000010021 -0.000015545 10 7 -0.000001203 0.000004004 0.000012401 11 6 0.000002347 0.000014499 -0.000006008 12 6 0.000004815 -0.000007533 -0.000027149 13 6 0.000011730 -0.000007269 -0.000000037 14 6 0.000010909 0.000056307 -0.000018639 15 6 0.000006354 -0.000023928 0.000007631 16 6 -0.000005658 0.000007558 -0.000008378 17 6 -0.000004603 -0.000022482 -0.000013841 18 6 -0.000005628 0.000018180 0.000005449 19 6 0.000022783 0.000005670 0.000021702 20 6 -0.000045491 -0.000009611 -0.000050472 21 6 -0.000011949 -0.000007033 0.000024833 22 6 0.000003922 0.000033571 0.000000931 23 6 -0.000000284 0.000007960 -0.000000102 24 6 0.000005136 -0.000007654 -0.000004123 25 6 -0.000000903 -0.000007835 0.000009715 26 6 0.000001308 -0.000007434 -0.000001677 27 6 0.000001275 -0.000010507 0.000007949 28 6 -0.000002344 0.000005148 0.000012303 29 6 0.000002827 0.000009743 -0.000009855 30 6 0.000000798 0.000012919 0.000008239 31 6 0.000009683 -0.000009503 -0.000023987 32 1 -0.000003055 -0.000000468 0.000002055 33 1 -0.000001050 0.000007159 0.000001203 34 1 0.000005681 0.000003444 0.000013744 35 1 0.000000140 -0.000004929 -0.000000939 36 1 -0.000003158 -0.000002811 -0.000007707 37 1 0.000003019 0.000002485 -0.000001544 38 1 -0.000001683 0.000006100 0.000003790 39 1 0.000002402 0.000001276 -0.000003796 40 1 0.000002356 -0.000002624 -0.000001585 41 1 0.000000063 -0.000001871 0.000002778 42 1 -0.000000748 -0.000004322 -0.000000092 43 1 -0.000008329 0.000007128 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056307 RMS 0.000013495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039513 RMS 0.000006391 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.56D-08 DEPred=-5.09D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.82D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00282 0.00613 0.00910 0.01180 Eigenvalues --- 0.01259 0.01482 0.01560 0.01706 0.01773 Eigenvalues --- 0.01790 0.01830 0.02001 0.02022 0.02046 Eigenvalues --- 0.02063 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02177 0.02198 0.02199 0.02206 Eigenvalues --- 0.02275 0.02296 0.02335 0.02366 0.02429 Eigenvalues --- 0.02462 0.02511 0.02542 0.03618 0.04499 Eigenvalues --- 0.05516 0.06402 0.06729 0.07091 0.07527 Eigenvalues --- 0.07944 0.08407 0.09433 0.12388 0.13269 Eigenvalues --- 0.15777 0.15849 0.15975 0.15997 0.16000 Eigenvalues --- 0.16004 0.16005 0.16006 0.16080 0.16372 Eigenvalues --- 0.16734 0.17686 0.20178 0.22038 0.22324 Eigenvalues --- 0.22929 0.23234 0.23590 0.23751 0.23801 Eigenvalues --- 0.23885 0.23997 0.24662 0.24939 0.24954 Eigenvalues --- 0.25007 0.25065 0.25363 0.25842 0.26751 Eigenvalues --- 0.27282 0.28076 0.31259 0.32904 0.34394 Eigenvalues --- 0.34410 0.34752 0.34967 0.35171 0.35320 Eigenvalues --- 0.35361 0.35443 0.35455 0.35526 0.35713 Eigenvalues --- 0.35807 0.35910 0.36316 0.36514 0.38330 Eigenvalues --- 0.39778 0.41139 0.41644 0.42105 0.42358 Eigenvalues --- 0.43653 0.44495 0.45161 0.45393 0.46290 Eigenvalues --- 0.46523 0.46676 0.46740 0.48048 0.48737 Eigenvalues --- 0.49000 0.49915 0.51589 0.52078 0.52613 Eigenvalues --- 0.53826 0.54242 0.55352 0.56550 0.59296 Eigenvalues --- 0.61357 0.66233 1.27051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.85896771D-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: 1.69370 -0.69370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00152988 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000154 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 3.35042 0.00002 -0.00001 0.00004 0.00004 3.35046 R2 3.18682 -0.00000 0.00005 -0.00002 0.00004 3.18686 R3 2.54607 -0.00001 -0.00002 -0.00001 -0.00002 2.54604 R4 2.59257 0.00004 -0.00001 0.00006 0.00005 2.59262 R5 1.82735 -0.00002 -0.00000 -0.00001 -0.00001 1.82734 R6 2.66170 0.00004 -0.00005 0.00006 0.00001 2.66171 R7 2.56894 0.00001 -0.00001 0.00001 -0.00000 2.56894 R8 2.49558 -0.00001 -0.00002 -0.00001 -0.00003 2.49555 R9 2.55560 0.00000 -0.00001 0.00000 -0.00000 2.55559 R10 2.49600 -0.00000 0.00000 -0.00000 0.00000 2.49600 R11 2.54593 0.00001 0.00002 0.00001 0.00002 2.54595 R12 2.72434 -0.00000 -0.00002 0.00000 -0.00002 2.72432 R13 2.53561 -0.00001 -0.00003 -0.00001 -0.00003 2.53557 R14 2.53070 0.00001 0.00001 -0.00000 0.00001 2.53071 R15 2.19723 0.00001 0.00000 0.00000 0.00000 2.19724 R16 2.04423 -0.00000 -0.00000 -0.00000 -0.00001 2.04422 R17 2.04140 -0.00001 -0.00000 -0.00000 -0.00001 2.04139 R18 2.92861 -0.00000 -0.00005 0.00001 -0.00004 2.92858 R19 2.05579 -0.00000 -0.00001 -0.00000 -0.00001 2.05578 R20 2.06501 -0.00001 -0.00000 -0.00001 -0.00001 2.06500 R21 2.95900 -0.00001 0.00013 -0.00006 0.00007 2.95906 R22 2.79309 0.00001 -0.00001 0.00002 0.00002 2.79311 R23 2.64317 -0.00001 0.00001 -0.00001 0.00000 2.64317 R24 2.63822 0.00001 -0.00001 0.00001 -0.00000 2.63822 R25 2.62192 -0.00000 -0.00001 0.00000 -0.00001 2.62191 R26 2.04753 -0.00000 -0.00001 -0.00000 -0.00001 2.04753 R27 2.63986 0.00002 0.00003 0.00001 0.00004 2.63990 R28 2.61271 0.00001 -0.00003 0.00002 -0.00001 2.61270 R29 2.05944 -0.00000 -0.00001 0.00000 -0.00000 2.05944 R30 2.58591 -0.00002 -0.00001 -0.00002 -0.00003 2.58589 R31 2.61279 -0.00001 0.00003 -0.00001 0.00001 2.61280 R32 2.05061 -0.00000 -0.00001 -0.00000 -0.00001 2.05061 R33 2.65288 -0.00001 -0.00003 0.00000 -0.00002 2.65285 R34 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 R35 2.78064 0.00001 0.00003 0.00001 0.00004 2.78068 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65023 0.00001 0.00002 0.00001 0.00003 2.65026 R38 2.61938 -0.00000 -0.00001 -0.00000 -0.00001 2.61937 R39 2.04952 -0.00001 -0.00001 -0.00000 -0.00002 2.04950 R40 2.64879 0.00001 0.00001 0.00000 0.00001 2.64880 R41 2.04921 -0.00000 0.00000 -0.00000 -0.00000 2.04921 R42 2.65005 0.00001 -0.00000 0.00001 0.00001 2.65006 R43 2.70223 -0.00001 -0.00001 -0.00001 -0.00002 2.70220 R44 2.61773 -0.00001 -0.00001 -0.00001 -0.00002 2.61771 R45 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04870 -0.00000 -0.00001 -0.00000 -0.00001 2.04869 A1 1.55409 -0.00000 -0.00000 -0.00000 -0.00001 1.55409 A2 1.90560 0.00001 0.00002 0.00002 0.00004 1.90565 A3 1.78750 0.00000 -0.00000 -0.00001 -0.00001 1.78749 A4 1.78542 0.00001 -0.00002 0.00002 -0.00000 1.78542 A5 1.91547 -0.00001 0.00001 -0.00002 -0.00001 1.91546 A6 2.11244 -0.00000 -0.00002 -0.00000 -0.00002 2.11242 A7 2.25475 0.00001 0.00001 0.00003 0.00004 2.25479 A8 1.95830 0.00000 0.00001 0.00001 0.00002 1.95832 A9 2.01079 -0.00000 0.00001 -0.00001 0.00001 2.01080 A10 2.15125 0.00000 0.00001 0.00000 0.00001 2.15125 A11 2.12112 0.00000 -0.00002 0.00001 -0.00002 2.12111 A12 1.92558 0.00001 -0.00001 0.00002 0.00001 1.92559 A13 2.21586 0.00000 -0.00002 0.00001 -0.00001 2.21585 A14 2.14175 -0.00001 0.00003 -0.00003 -0.00001 2.14174 A15 1.95935 0.00000 -0.00001 0.00000 -0.00001 1.95934 A16 1.87825 -0.00000 0.00002 0.00000 0.00002 1.87827 A17 1.90780 0.00001 0.00001 0.00001 0.00002 1.90782 A18 1.92103 0.00000 -0.00001 0.00001 0.00000 1.92103 A19 1.88396 -0.00000 -0.00002 -0.00002 -0.00004 1.88392 A20 1.91335 -0.00000 0.00002 -0.00001 0.00001 1.91336 A21 1.83641 -0.00000 0.00001 -0.00002 -0.00001 1.83640 A22 1.95366 0.00000 0.00001 -0.00002 -0.00001 1.95365 A23 1.95716 -0.00000 0.00005 -0.00001 0.00003 1.95719 A24 1.93312 0.00000 0.00003 0.00003 0.00005 1.93318 A25 1.93652 0.00000 0.00014 -0.00002 0.00012 1.93664 A26 1.84904 0.00000 -0.00022 0.00004 -0.00017 1.84887 A27 2.09259 -0.00000 -0.00003 0.00001 -0.00002 2.09256 A28 2.12757 0.00000 -0.00001 0.00001 0.00000 2.12757 A29 2.06174 -0.00000 0.00004 -0.00002 0.00002 2.06176 A30 2.07606 0.00000 -0.00002 -0.00000 -0.00002 2.07604 A31 2.13628 -0.00002 0.00001 -0.00005 -0.00004 2.13624 A32 2.06927 0.00001 -0.00000 0.00006 0.00006 2.06933 A33 2.06471 0.00000 0.00001 -0.00000 0.00001 2.06472 A34 2.08993 0.00001 -0.00001 -0.00000 -0.00001 2.08992 A35 2.12727 -0.00001 -0.00000 -0.00000 -0.00001 2.12726 A36 2.07050 0.00000 -0.00001 0.00002 0.00001 2.07052 A37 2.06599 -0.00001 0.00001 -0.00003 -0.00001 2.06598 A38 2.14519 0.00000 -0.00000 0.00000 0.00000 2.14519 A39 2.08755 -0.00001 0.00004 -0.00005 -0.00001 2.08753 A40 2.05207 -0.00001 0.00003 -0.00003 0.00001 2.05208 A41 2.09131 -0.00001 0.00000 -0.00002 -0.00001 2.09130 A42 2.13911 0.00001 -0.00004 0.00005 0.00001 2.13912 A43 2.23074 -0.00000 0.00000 0.00000 0.00000 2.23074 A44 2.04181 -0.00000 -0.00001 -0.00002 -0.00004 2.04177 A45 2.01062 0.00001 0.00001 0.00002 0.00003 2.01066 A46 1.96648 -0.00000 0.00000 -0.00001 -0.00001 1.96647 A47 2.19065 -0.00000 -0.00000 -0.00001 -0.00001 2.19064 A48 2.12480 0.00001 -0.00000 0.00002 0.00002 2.12482 A49 1.94923 0.00000 -0.00001 0.00001 -0.00000 1.94923 A50 2.09885 -0.00000 -0.00005 -0.00000 -0.00005 2.09880 A51 2.23508 -0.00000 0.00006 -0.00001 0.00006 2.23513 A52 1.99662 -0.00000 0.00000 -0.00001 -0.00000 1.99662 A53 2.09815 0.00001 -0.00005 0.00002 -0.00003 2.09812 A54 2.18836 -0.00000 0.00005 -0.00001 0.00004 2.18840 A55 2.12281 0.00000 0.00005 -0.00000 0.00005 2.12286 A56 2.08063 -0.00000 -0.00002 -0.00000 -0.00002 2.08060 A57 2.07975 0.00000 -0.00003 0.00001 -0.00002 2.07972 A58 2.10544 -0.00000 0.00002 -0.00001 0.00001 2.10545 A59 2.10867 0.00000 0.00002 0.00001 0.00003 2.10871 A60 2.06906 -0.00000 -0.00004 -0.00001 -0.00005 2.06902 A61 2.08962 -0.00000 0.00001 -0.00000 0.00000 2.08963 A62 2.09932 -0.00000 -0.00000 -0.00001 -0.00001 2.09931 A63 2.09424 0.00000 -0.00001 0.00001 0.00000 2.09425 A64 2.09633 0.00000 -0.00002 0.00001 -0.00001 2.09632 A65 2.09258 -0.00000 0.00000 -0.00001 -0.00000 2.09258 A66 2.09428 -0.00000 0.00001 -0.00000 0.00001 2.09429 A67 2.08892 -0.00000 0.00001 -0.00001 0.00000 2.08892 A68 2.09381 0.00000 -0.00001 0.00001 0.00000 2.09382 A69 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A70 2.10632 0.00000 0.00001 0.00000 0.00002 2.10633 A71 2.07884 -0.00000 -0.00001 0.00000 -0.00001 2.07883 A72 2.09803 -0.00000 -0.00000 -0.00000 -0.00000 2.09803 A73 3.14150 -0.00000 -0.00001 -0.00001 -0.00002 3.14148 A74 3.14136 -0.00000 -0.00003 0.00003 -0.00000 3.14136 D1 -0.00628 0.00000 0.00003 0.00001 0.00004 -0.00624 D2 3.08192 -0.00000 0.00000 -0.00003 -0.00003 3.08190 D3 0.00089 -0.00000 0.00003 -0.00003 0.00001 0.00090 D4 3.13494 0.00000 0.00024 0.00002 0.00026 3.13520 D5 -2.88318 -0.00001 -0.00011 -0.00028 -0.00040 -2.88357 D6 -0.78234 -0.00001 -0.00007 -0.00028 -0.00034 -0.78268 D7 1.29312 -0.00000 -0.00031 -0.00024 -0.00055 1.29257 D8 0.00232 -0.00000 -0.00001 0.00003 0.00002 0.00234 D9 3.13648 0.00000 0.00000 0.00001 0.00001 3.13649 D10 -0.00461 0.00000 0.00001 -0.00000 0.00000 -0.00460 D11 3.13842 0.00000 0.00000 -0.00001 -0.00001 3.13841 D12 -0.00374 -0.00000 -0.00000 0.00004 0.00003 -0.00371 D13 -3.11365 -0.00000 -0.00002 -0.00002 -0.00004 -3.11370 D14 0.00086 0.00000 0.00001 -0.00004 -0.00003 0.00083 D15 -3.13344 -0.00000 -0.00000 -0.00002 -0.00003 -3.13346 D16 0.00555 0.00000 -0.00000 -0.00003 -0.00003 0.00552 D17 -3.13741 -0.00000 0.00000 -0.00002 -0.00002 -3.13742 D18 3.11211 0.00000 0.00002 0.00004 0.00006 3.11217 D19 -0.03084 0.00000 0.00002 0.00005 0.00007 -0.03077 D20 1.78263 0.00000 0.00001 0.00007 0.00009 1.78271 D21 -0.33382 0.00000 0.00002 0.00005 0.00008 -0.33374 D22 -2.41060 -0.00000 -0.00001 0.00005 0.00004 -2.41056 D23 -1.32049 0.00000 -0.00001 -0.00000 -0.00001 -1.32050 D24 2.84625 -0.00000 0.00000 -0.00002 -0.00002 2.84623 D25 0.76947 -0.00000 -0.00003 -0.00002 -0.00005 0.76942 D26 0.01012 0.00000 -0.00008 0.00001 -0.00007 0.01004 D27 -3.08037 0.00000 -0.00006 0.00005 -0.00001 -3.08038 D28 -0.00960 -0.00000 0.00011 -0.00003 0.00008 -0.00952 D29 -3.14128 -0.00000 0.00001 -0.00003 -0.00002 -3.14129 D30 1.13966 0.00000 0.00003 -0.00006 -0.00004 1.13962 D31 -0.97467 0.00000 -0.00000 -0.00004 -0.00004 -0.97472 D32 -3.02313 -0.00000 0.00016 -0.00010 0.00006 -3.02307 D33 -3.05181 0.00000 0.00003 -0.00005 -0.00002 -3.05183 D34 1.11704 0.00000 0.00000 -0.00003 -0.00002 1.11702 D35 -0.93142 -0.00000 0.00017 -0.00009 0.00008 -0.93133 D36 -0.96414 -0.00000 0.00004 -0.00007 -0.00003 -0.96417 D37 -3.07847 -0.00000 0.00001 -0.00005 -0.00004 -3.07850 D38 1.15626 -0.00001 0.00018 -0.00011 0.00007 1.15633 D39 -0.04431 0.00000 0.00007 0.00017 0.00024 -0.04407 D40 -3.13018 0.00000 0.00012 0.00013 0.00025 -3.12993 D41 1.99920 0.00000 0.00011 0.00015 0.00026 1.99946 D42 -1.08667 0.00000 0.00015 0.00011 0.00026 -1.08641 D43 -2.18261 0.00000 0.00016 0.00017 0.00033 -2.18228 D44 1.01471 0.00001 0.00020 0.00013 0.00033 1.01504 D45 0.10705 0.00000 -0.00035 0.00036 0.00001 0.10706 D46 -3.02745 0.00000 -0.00015 0.00027 0.00012 -3.02732 D47 -1.94089 0.00001 -0.00048 0.00041 -0.00007 -1.94097 D48 1.20780 0.00001 -0.00028 0.00032 0.00004 1.20784 D49 2.24312 0.00000 -0.00046 0.00036 -0.00010 2.24303 D50 -0.89137 0.00000 -0.00026 0.00027 0.00001 -0.89136 D51 -3.11020 0.00000 0.00008 -0.00001 0.00008 -3.11012 D52 -0.02968 0.00000 -0.00004 0.00007 0.00003 -0.02965 D53 -0.02225 0.00000 0.00004 0.00003 0.00007 -0.02218 D54 3.05827 0.00000 -0.00009 0.00011 0.00002 3.05829 D55 0.05669 -0.00000 0.00000 -0.00019 -0.00018 0.05651 D56 -3.12485 0.00000 -0.00014 0.00005 -0.00010 -3.12495 D57 -3.03013 -0.00000 0.00005 -0.00023 -0.00018 -3.03030 D58 0.07152 0.00000 -0.00010 0.00001 -0.00009 0.07143 D59 3.13992 0.00000 0.00003 0.00007 0.00009 3.14001 D60 -0.05618 0.00000 0.00000 -0.00004 -0.00004 -0.05621 D61 0.05703 0.00000 0.00015 -0.00001 0.00014 0.05717 D62 -3.13906 -0.00000 0.00012 -0.00011 0.00001 -3.13905 D63 -3.10964 -0.00000 -0.00002 -0.00009 -0.00011 -3.10974 D64 0.08907 -0.00000 0.00001 -0.00009 -0.00008 0.08899 D65 0.08723 0.00000 0.00001 0.00001 0.00002 0.08725 D66 -2.99725 -0.00000 0.00004 0.00001 0.00005 -2.99720 D67 -0.03813 -0.00000 -0.00006 0.00003 -0.00004 -0.03817 D68 3.04360 -0.00000 -0.00009 0.00002 -0.00007 3.04353 D69 3.05987 0.00000 -0.00004 0.00020 0.00016 3.06004 D70 -0.04091 0.00000 0.00011 -0.00003 0.00008 -0.04083 D71 0.07908 0.00000 0.00047 -0.00005 0.00042 0.07950 D72 -3.12044 -0.00000 0.00044 -0.00010 0.00035 -3.12010 D73 -3.06950 0.00000 0.00027 0.00004 0.00031 -3.06919 D74 0.01416 -0.00000 0.00024 -0.00000 0.00024 0.01440 D75 0.00472 0.00000 -0.00009 0.00004 -0.00005 0.00467 D76 3.13580 0.00000 0.00002 0.00003 0.00005 3.13585 D77 -3.12860 -0.00000 -0.00032 -0.00002 -0.00033 -3.12893 D78 0.00248 -0.00000 -0.00021 -0.00002 -0.00023 0.00225 D79 -3.07836 -0.00000 -0.00258 -0.00006 -0.00265 -3.08100 D80 0.06333 -0.00000 -0.00251 -0.00006 -0.00257 0.06076 D81 0.07431 -0.00000 -0.00270 -0.00006 -0.00275 0.07156 D82 -3.06718 -0.00000 -0.00262 -0.00006 -0.00268 -3.06986 D83 -3.13884 -0.00000 -0.00001 -0.00001 -0.00002 -3.13886 D84 0.00819 -0.00000 -0.00020 -0.00002 -0.00022 0.00796 D85 0.00265 -0.00000 -0.00008 -0.00001 -0.00009 0.00256 D86 -3.13351 -0.00000 -0.00028 -0.00002 -0.00030 -3.13380 D87 3.13911 0.00000 0.00000 0.00001 0.00001 3.13913 D88 -0.00124 0.00000 -0.00001 0.00001 -0.00001 -0.00125 D89 -0.00238 0.00000 0.00008 0.00001 0.00009 -0.00229 D90 3.14045 0.00000 0.00006 0.00001 0.00007 3.14051 D91 -0.00095 0.00000 0.00003 0.00000 0.00003 -0.00091 D92 -3.14077 -0.00000 -0.00003 -0.00000 -0.00004 -3.14080 D93 3.13533 0.00000 0.00023 0.00001 0.00024 3.13557 D94 -0.00449 0.00000 0.00016 0.00001 0.00017 -0.00433 D95 -0.00105 0.00000 0.00002 0.00000 0.00003 -0.00103 D96 3.14115 0.00000 -0.00001 0.00001 -0.00001 3.14115 D97 3.13877 0.00000 0.00009 0.00001 0.00010 3.13887 D98 -0.00221 0.00000 0.00005 0.00001 0.00006 -0.00214 D99 0.00132 -0.00000 -0.00003 -0.00000 -0.00003 0.00129 D100 -3.14101 -0.00000 -0.00001 -0.00000 -0.00001 -3.14102 D101 -3.14089 -0.00000 0.00001 -0.00000 0.00000 -3.14089 D102 -0.00003 -0.00000 0.00003 -0.00001 0.00002 -0.00001 D103 0.00042 -0.00000 -0.00002 -0.00000 -0.00003 0.00039 D104 3.14076 0.00000 -0.00000 -0.00000 -0.00001 3.14076 D105 -3.14044 -0.00000 -0.00005 -0.00000 -0.00005 -3.14049 D106 -0.00010 -0.00000 -0.00003 -0.00000 -0.00003 -0.00012 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.009604 0.000006 NO RMS Displacement 0.001530 0.000004 NO Predicted change in Energy=-2.929512D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189596 5.350921 7.722341 2 9 0 -0.348098 7.426072 1.450210 3 9 0 2.945026 10.163317 4.810689 4 8 0 2.715559 5.927455 5.037768 5 1 0 1.768494 5.739063 4.986423 6 7 0 5.185979 6.076555 1.637974 7 7 0 4.918592 8.142100 2.523563 8 7 0 4.749516 7.192101 3.471085 9 7 0 1.877122 7.723248 8.748037 10 7 0 -0.093603 9.153552 15.952237 11 6 0 5.177987 7.422447 1.446809 12 6 0 4.908325 5.970886 2.924715 13 6 0 4.408392 7.546440 4.826235 14 6 0 2.906091 7.319848 5.131895 15 6 0 2.008542 8.103105 4.115598 16 6 0 1.191519 7.401984 3.222696 17 6 0 0.432835 8.114648 2.305339 18 6 0 0.411510 9.511397 2.292080 19 6 0 1.250137 10.194984 3.152862 20 6 0 2.042127 9.495678 4.022472 21 6 0 2.554186 7.841031 6.469489 22 6 0 2.198325 7.119217 7.593778 23 6 0 1.758981 5.499351 9.346081 24 6 0 1.637402 6.844299 9.729582 25 6 0 1.268610 7.317224 11.073297 26 6 0 1.081280 6.427397 12.140114 27 6 0 0.730845 6.895321 13.396912 28 6 0 0.563009 8.271373 13.604351 29 6 0 0.750211 9.170572 12.544643 30 6 0 1.100029 8.692128 11.292611 31 6 0 0.200983 8.757999 14.899293 32 1 0 5.374918 7.886906 0.489891 33 1 0 4.814241 5.058955 3.496106 34 1 0 1.170097 6.319421 3.182953 35 1 0 -0.305091 10.012233 1.641446 36 1 0 2.566623 8.918576 6.596990 37 1 0 1.605476 4.616639 9.952026 38 1 0 1.211691 5.359553 12.002460 39 1 0 0.588076 6.201923 14.218332 40 1 0 0.620260 10.234875 12.707884 41 1 0 1.246105 9.379647 10.467203 42 1 0 4.663964 8.594482 4.966792 43 1 0 4.989132 6.931079 5.517735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077129 0.000000 3 F 5.675169 5.443344 0.000000 4 O 2.795703 4.949992 4.248146 0.000000 5 H 2.795215 4.453174 4.581389 0.966985 0.000000 6 N 6.820878 5.699338 5.638228 4.205212 4.796375 7 N 6.501183 5.422435 3.634725 4.009892 4.665124 8 N 5.293044 5.488564 3.725432 2.861959 3.646102 9 N 2.603388 7.635325 4.753637 4.206416 4.254237 10 N 9.349021 14.606770 11.592539 11.722828 11.635085 11 C 7.252862 5.526087 4.879977 4.603645 5.194930 12 C 5.549149 5.649930 4.998792 3.045505 3.763365 13 C 4.258027 5.834057 2.998287 2.351923 3.203332 14 C 3.331733 4.914858 2.861818 1.408517 1.952990 15 C 4.540473 3.621659 2.367409 2.466521 2.530742 16 C 5.044781 2.347915 3.636133 2.791312 2.491774 17 C 6.329953 1.347308 4.096941 4.178614 3.823035 18 C 7.068159 2.373674 3.631404 5.068736 4.830258 19 C 6.725151 3.622189 2.371085 4.890004 4.846222 20 C 5.557858 4.075901 1.371953 3.770485 3.887960 21 C 2.811265 5.812796 2.880518 2.395336 2.689807 22 C 1.772985 6.657466 4.191621 2.867231 2.981255 23 C 1.686415 8.396238 6.612795 4.433946 4.366254 24 C 2.562052 8.533971 6.076287 4.900626 4.871990 25 C 3.992928 9.758555 7.080315 6.360246 6.307972 26 C 4.680159 10.831182 8.435112 7.305075 7.219513 27 C 6.059199 12.007060 9.450165 8.645874 8.552776 28 C 6.765565 12.217520 9.304942 9.138587 9.062807 29 C 6.317924 11.284325 8.100419 8.410325 8.362945 30 C 5.009755 10.028600 6.898095 7.026835 6.995387 31 C 8.189713 13.526025 10.549152 10.563368 10.480270 32 H 8.299748 5.821296 5.454880 5.620927 6.151286 33 H 4.983479 6.036445 5.592549 2.745083 3.458347 34 H 4.752201 2.555775 4.536015 2.445901 1.986806 35 H 8.057827 2.593578 4.542047 6.111035 5.809355 36 H 3.759884 6.100206 2.209850 3.376412 3.652430 37 H 2.419063 9.164619 7.680715 5.205810 5.093489 38 H 4.390420 10.865238 8.820553 7.147801 7.048321 39 H 6.744403 12.860789 10.476240 9.427846 9.318572 40 H 7.153423 11.643122 8.232577 9.042942 9.008425 41 H 4.965388 9.362910 5.957904 6.599673 6.600431 42 H 4.923031 6.233161 2.332458 3.303688 4.066639 43 H 3.898024 6.728729 3.889170 2.531158 3.475011 6 7 8 9 10 6 N 0.000000 7 N 2.263237 0.000000 8 N 2.189803 1.352361 0.000000 9 N 8.013309 6.940464 6.031500 0.000000 10 N 15.564061 14.369217 13.530789 7.604605 0.000000 11 C 1.359424 1.320828 2.081908 8.018362 15.530416 12 C 1.320591 2.207985 1.347259 6.794854 14.313104 13 C 3.595860 2.432573 1.441649 4.671094 12.109446 14 C 4.353292 3.395534 2.484517 3.781268 11.377189 15 C 4.510170 3.317301 2.959437 4.649845 12.067662 16 C 4.497090 3.863629 3.572827 5.576975 12.913587 17 C 5.214555 4.491146 4.565500 6.614190 13.696506 18 C 5.917901 4.716179 5.058407 6.857468 13.674175 19 C 5.894676 4.250637 4.622145 6.148867 12.911785 20 C 5.221115 3.514677 3.597284 5.049723 12.124260 21 C 5.777823 4.609922 3.772401 2.379931 9.932573 22 C 6.744244 5.844076 4.848762 1.341766 8.902543 23 C 8.455318 7.969568 6.806195 2.305934 7.773451 24 C 8.868818 8.023540 6.998214 1.339197 6.859334 25 C 10.291275 9.332777 8.362176 2.437617 5.388114 26 C 11.281249 10.494914 9.444194 3.717362 4.831620 27 C 12.601239 11.718421 10.712602 4.859162 3.508419 28 C 13.014732 11.906791 11.017021 5.060743 2.592671 29 C 12.173923 10.902073 10.111293 4.216502 3.510557 30 C 10.805009 9.580195 8.760428 2.831512 4.832161 31 C 14.418838 13.258727 12.399400 6.458955 1.162727 32 H 2.152014 2.099805 3.124323 8.969857 16.449718 33 H 2.150896 3.234581 2.134275 6.580874 14.000280 34 H 4.309669 4.219972 3.695514 5.782800 13.140922 35 H 6.755844 5.618042 6.070402 7.778505 14.338089 36 H 6.287285 4.767334 4.185334 2.555626 9.728959 37 H 9.169232 8.864969 7.649876 3.342814 7.711872 38 H 11.123471 10.551452 9.415880 4.076900 5.630183 39 H 13.394844 12.620827 11.567254 5.822388 3.490448 40 H 12.675973 11.250588 10.565400 4.854725 3.493521 41 H 10.217059 8.838557 8.124341 2.469286 5.650799 42 H 4.206362 2.497769 2.052104 4.777379 11.984448 43 H 3.977625 3.230574 2.077095 4.554886 11.817462 11 12 13 14 15 11 C 0.000000 12 C 2.089008 0.000000 13 C 3.468165 2.519540 0.000000 14 C 4.330347 3.271128 1.549736 0.000000 15 C 4.198942 3.791214 2.564013 1.565870 0.000000 16 C 4.364187 3.993931 3.597288 2.567401 1.398703 17 C 4.871621 5.000935 4.741606 3.839026 2.400005 18 C 5.272333 5.758193 5.124262 4.369253 2.803393 19 C 5.101529 5.592620 4.448543 3.863310 2.424458 20 C 4.556967 4.673791 3.169350 2.590655 1.396087 21 C 5.682153 4.648100 2.495025 1.478048 2.430476 22 C 6.837805 5.519322 3.567382 2.569446 3.619640 23 C 8.819661 7.167612 5.624853 4.731748 5.848058 24 C 9.026313 7.600526 5.675756 4.793166 5.765341 25 C 10.390552 9.025493 6.995467 6.162922 7.040929 26 C 11.494343 9.988906 8.112630 7.296680 8.249889 27 C 12.761658 11.312508 9.349055 8.557011 9.446378 28 C 13.031675 11.757068 9.610818 8.841829 9.599704 29 C 12.075722 10.957687 8.694476 7.938629 8.589044 30 C 10.732271 9.588011 7.353359 6.565015 7.258227 31 C 14.405679 13.165013 10.983472 10.236598 10.953731 32 H 1.081755 3.133243 4.455779 5.288181 4.952270 33 H 3.149289 1.080258 2.849832 3.380603 4.185997 34 H 4.504891 3.763311 3.833080 2.795157 2.180446 35 H 6.067044 6.720043 6.199995 5.453794 3.888328 36 H 5.965065 5.259092 2.900077 2.194920 2.670909 37 H 9.642309 7.881998 6.535581 5.677376 6.810419 38 H 11.463368 9.820604 8.154727 7.342915 8.388363 39 H 13.626033 12.093954 10.228101 9.443849 10.377739 40 H 12.469741 11.501282 9.148662 8.433149 8.960979 41 H 10.032838 9.051001 6.721699 5.955152 6.523324 42 H 3.745420 3.333623 1.087871 2.177629 2.831475 43 H 4.104820 2.766270 1.092749 2.153851 3.496220 16 17 18 19 20 16 C 0.000000 17 C 1.387456 0.000000 18 C 2.433943 1.396974 0.000000 19 C 2.794487 2.390413 1.382581 0.000000 20 C 2.397234 2.728664 2.377691 1.368392 0.000000 21 C 3.548420 4.681361 4.983164 4.271025 2.997992 22 C 4.494438 5.663517 6.084672 5.484627 4.292574 23 C 6.437226 7.626959 8.226246 7.788701 6.662704 24 C 6.545944 7.627854 7.995790 7.391232 6.305927 25 C 7.851437 8.843726 9.091688 8.427047 7.420116 26 C 8.971194 9.999505 10.341345 9.746482 8.731191 27 C 10.197235 11.162373 11.413287 10.774878 9.816387 28 C 10.436936 11.300849 11.381041 10.649228 9.772366 29 C 9.498492 10.298497 10.263816 9.460702 8.625667 30 C 8.172904 9.030486 9.063929 8.278684 7.374833 31 C 11.796731 12.612507 12.631459 11.880416 11.056184 32 H 5.020378 5.269905 5.524696 5.425169 5.116128 33 H 4.323038 5.472833 6.376359 6.260946 5.257965 34 H 1.083504 2.129930 3.399679 3.876506 3.399093 35 H 3.399057 2.141522 1.089807 2.176353 3.383127 36 H 3.946749 4.859796 4.850587 3.901842 2.690035 37 H 7.294751 8.490170 9.168369 8.801865 7.691249 38 H 9.014221 10.110950 10.591014 10.084555 9.026481 39 H 11.077378 12.066567 12.378178 11.782508 10.812893 40 H 9.915664 10.618071 10.442986 9.575843 8.832015 41 H 7.509794 8.299256 8.218670 7.359645 6.494742 42 H 4.064702 5.021556 5.106680 4.184037 2.928810 43 H 4.462154 5.699137 6.165834 5.497798 4.183040 21 22 23 24 25 21 C 0.000000 22 C 1.382635 0.000000 23 C 3.793495 2.426429 0.000000 24 C 3.530180 2.225280 1.403830 0.000000 25 C 4.808547 3.607025 2.555074 1.471474 0.000000 26 C 6.026923 4.732396 3.021120 2.508734 1.401778 27 C 7.225520 5.989991 4.406249 3.778063 2.422062 28 C 7.419989 6.334722 5.219896 4.266697 2.795444 29 C 6.475299 5.551230 4.972553 3.758088 2.422498 30 C 5.108957 4.166733 3.796975 2.479174 1.402455 31 C 8.799999 7.748905 6.624523 5.696618 4.225388 32 H 6.611673 7.819546 9.859387 10.021374 11.366388 33 H 4.657124 5.280021 6.614437 7.220525 8.665166 34 H 3.877153 4.599164 6.245275 6.584240 7.953794 35 H 6.016609 7.075796 9.164492 8.900957 9.934758 36 H 1.085134 2.089718 4.461042 3.870299 4.928133 37 H 4.839920 3.489370 1.081625 2.238966 2.943448 38 H 6.210780 4.848333 2.715771 2.748031 2.167731 39 H 8.160689 6.878884 5.059986 4.654311 3.405623 40 H 6.956157 6.192873 5.918073 4.626107 3.406599 41 H 4.478854 3.777940 4.071444 2.669305 2.149754 42 H 2.697582 3.893179 6.098929 5.908247 7.102761 43 H 2.768178 3.483383 5.209603 5.383426 6.697437 26 27 28 29 30 26 C 0.000000 27 C 1.386109 0.000000 28 C 2.410984 1.401684 0.000000 29 C 2.792536 2.429714 1.402350 0.000000 30 C 2.418185 2.791577 2.410305 1.385231 0.000000 31 C 3.717485 2.451015 1.429945 2.452803 3.717631 32 H 12.501727 13.752885 13.974668 12.975082 11.645677 33 H 9.514542 10.866110 11.426689 10.737679 9.369141 34 H 8.958252 10.239608 10.619991 9.795234 8.449923 35 H 11.180121 12.205708 12.120037 10.986435 9.841851 36 H 6.256072 7.328205 7.316861 6.223940 4.924533 37 H 2.888140 4.221920 5.270986 5.309562 4.319983 38 H 1.084549 2.129388 3.386080 3.876957 3.409165 39 H 2.147808 1.084396 2.158755 3.411804 3.875960 40 H 3.877085 3.411687 2.159230 1.084562 2.147846 41 H 3.397289 3.875638 3.396556 2.146015 1.084121 42 H 8.305927 9.456400 9.567114 8.548285 7.261346 43 H 7.705901 8.956323 9.315595 8.506539 7.181616 31 32 33 34 35 31 C 0.000000 32 H 15.334903 0.000000 33 H 12.845145 4.165212 0.000000 34 H 12.006601 5.233555 3.868672 0.000000 35 H 13.326655 6.172973 7.360862 4.264889 0.000000 36 H 8.634250 6.800553 5.437274 4.512377 5.830973 37 H 6.602947 10.697445 7.222931 6.993524 10.091008 38 H 4.578494 12.500368 9.242661 8.871684 11.458563 39 H 2.673401 14.636363 11.581580 11.051342 13.171723 40 H 2.675674 13.319124 11.368222 10.312972 11.107290 41 H 4.595884 10.900556 8.944058 7.901333 8.983338 42 H 10.890340 4.587893 3.832160 4.534875 6.144873 43 H 10.690072 5.132411 2.760873 4.517782 7.248995 36 37 38 39 40 36 H 0.000000 37 H 5.539561 0.000000 38 H 6.612230 2.216137 0.000000 39 H 8.329449 4.663646 2.451240 0.000000 40 H 6.547060 6.334822 4.961469 4.306645 0.000000 41 H 4.115204 4.804248 4.303411 4.960031 2.478658 42 H 2.676084 7.073199 8.478418 10.388850 8.886334 43 H 3.314134 6.038932 7.667490 9.777595 9.038824 41 42 43 41 H 0.000000 42 H 6.523248 0.000000 43 H 6.671055 1.782184 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148492 0.0583634 0.0552153 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5361795315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.002301 -0.001234 0.000681 Rot= 1.000000 0.000021 -0.000006 -0.000083 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 3.55D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2045 752. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2995 858. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425755 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 -0.000007363 -0.000013328 0.000008807 2 9 0.000000249 -0.000001906 0.000000780 3 9 0.000016142 0.000006605 0.000011424 4 8 -0.000018240 -0.000032173 -0.000006103 5 1 0.000016117 0.000002902 0.000007668 6 7 -0.000004041 -0.000005115 0.000004511 7 7 -0.000003161 -0.000008565 -0.000011871 8 7 -0.000004191 -0.000004996 0.000010838 9 7 0.000002298 -0.000006969 -0.000011373 10 7 -0.000000128 0.000003310 0.000009184 11 6 0.000005350 0.000020952 -0.000007590 12 6 -0.000000728 -0.000005205 -0.000007525 13 6 0.000003050 -0.000011182 0.000007049 14 6 -0.000012393 0.000056711 -0.000018128 15 6 0.000018126 -0.000031497 0.000012449 16 6 0.000001391 0.000013131 -0.000009877 17 6 -0.000009400 -0.000006945 -0.000005901 18 6 -0.000003726 0.000003606 0.000001767 19 6 0.000016036 0.000008262 0.000015477 20 6 -0.000032965 -0.000003583 -0.000027305 21 6 -0.000003224 -0.000013284 0.000012851 22 6 0.000008129 0.000023206 0.000002692 23 6 0.000007760 0.000003679 -0.000011662 24 6 -0.000002620 -0.000001007 0.000008221 25 6 -0.000001029 -0.000000794 0.000004287 26 6 0.000003526 -0.000006778 -0.000008005 27 6 -0.000000739 -0.000000756 0.000011824 28 6 0.000000475 -0.000001097 0.000004337 29 6 0.000000818 0.000009226 -0.000001654 30 6 0.000003210 0.000000389 0.000000743 31 6 0.000006227 -0.000006076 -0.000013990 32 1 -0.000001856 -0.000000664 -0.000000602 33 1 -0.000001458 0.000005258 0.000003362 34 1 0.000001252 0.000002476 0.000010628 35 1 -0.000001542 -0.000004489 -0.000001118 36 1 -0.000005227 0.000000059 -0.000005013 37 1 0.000002225 0.000000277 -0.000000979 38 1 -0.000000570 0.000004202 0.000002504 39 1 0.000002211 0.000001198 -0.000002710 40 1 0.000002088 -0.000002684 -0.000001023 41 1 0.000000275 -0.000000372 0.000001317 42 1 0.000001146 -0.000001640 -0.000001137 43 1 -0.000003501 0.000005655 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056711 RMS 0.000010540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028938 RMS 0.000004767 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= -4.05D-08 DEPred=-2.93D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.55D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00281 0.00494 0.00911 0.01183 Eigenvalues --- 0.01227 0.01491 0.01555 0.01705 0.01758 Eigenvalues --- 0.01788 0.01823 0.02002 0.02046 0.02058 Eigenvalues --- 0.02064 0.02065 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02183 0.02199 0.02206 0.02217 Eigenvalues --- 0.02274 0.02298 0.02355 0.02419 0.02459 Eigenvalues --- 0.02474 0.02515 0.02567 0.03634 0.04533 Eigenvalues --- 0.05521 0.06402 0.06740 0.07043 0.07521 Eigenvalues --- 0.08045 0.08406 0.09462 0.12280 0.13094 Eigenvalues --- 0.15695 0.15859 0.15973 0.15997 0.16002 Eigenvalues --- 0.16004 0.16006 0.16010 0.16080 0.16281 Eigenvalues --- 0.16512 0.17688 0.20444 0.22028 0.22200 Eigenvalues --- 0.22661 0.23038 0.23610 0.23816 0.23824 Eigenvalues --- 0.23980 0.24169 0.24306 0.24949 0.24971 Eigenvalues --- 0.25026 0.25070 0.25512 0.25844 0.26246 Eigenvalues --- 0.27390 0.28119 0.31338 0.32667 0.34380 Eigenvalues --- 0.34448 0.34919 0.34987 0.35178 0.35319 Eigenvalues --- 0.35363 0.35444 0.35480 0.35530 0.35703 Eigenvalues --- 0.35799 0.35900 0.36329 0.36789 0.38599 Eigenvalues --- 0.39895 0.41147 0.41655 0.41765 0.42359 Eigenvalues --- 0.43794 0.44543 0.44669 0.45475 0.46020 Eigenvalues --- 0.46467 0.46713 0.46869 0.47029 0.48738 Eigenvalues --- 0.49003 0.50174 0.51602 0.52080 0.52347 Eigenvalues --- 0.53868 0.54155 0.55362 0.55705 0.57265 Eigenvalues --- 0.60642 0.67587 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.46302377D-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: 2.01203 -0.77958 -0.73796 0.50552 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109070 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35046 0.00001 0.00006 0.00000 0.00007 3.35052 R2 3.18686 -0.00001 0.00001 -0.00002 -0.00000 3.18686 R3 2.54604 -0.00000 -0.00002 0.00001 -0.00001 2.54603 R4 2.59262 0.00002 0.00008 0.00000 0.00009 2.59270 R5 1.82734 -0.00002 -0.00002 -0.00001 -0.00003 1.82731 R6 2.66171 0.00003 0.00005 0.00002 0.00007 2.66178 R7 2.56894 0.00001 0.00001 0.00001 0.00002 2.56896 R8 2.49555 0.00000 -0.00003 0.00001 -0.00002 2.49553 R9 2.55559 0.00001 -0.00000 0.00001 0.00001 2.55560 R10 2.49600 -0.00001 -0.00000 -0.00001 -0.00001 2.49599 R11 2.54595 -0.00000 0.00002 -0.00001 0.00002 2.54597 R12 2.72432 0.00000 -0.00002 0.00001 -0.00001 2.72431 R13 2.53557 -0.00001 -0.00003 0.00000 -0.00003 2.53554 R14 2.53071 0.00001 0.00000 0.00001 0.00001 2.53073 R15 2.19724 0.00001 0.00001 0.00000 0.00001 2.19724 R16 2.04422 -0.00000 -0.00001 0.00000 -0.00001 2.04422 R17 2.04139 -0.00000 -0.00001 -0.00000 -0.00001 2.04138 R18 2.92858 -0.00000 -0.00004 0.00001 -0.00003 2.92855 R19 2.05578 -0.00000 -0.00001 -0.00000 -0.00001 2.05577 R20 2.06500 -0.00000 -0.00001 0.00000 -0.00001 2.06498 R21 2.95906 -0.00002 0.00001 -0.00005 -0.00004 2.95902 R22 2.79311 0.00000 0.00003 -0.00001 0.00003 2.79313 R23 2.64317 -0.00001 -0.00001 -0.00001 -0.00001 2.64316 R24 2.63822 0.00000 0.00000 0.00000 0.00001 2.63823 R25 2.62191 0.00000 -0.00001 0.00000 -0.00000 2.62191 R26 2.04753 -0.00000 -0.00001 -0.00000 -0.00001 2.04751 R27 2.63990 0.00001 0.00004 -0.00001 0.00003 2.63993 R28 2.61270 0.00001 0.00001 0.00001 0.00002 2.61272 R29 2.05944 -0.00000 -0.00000 0.00000 -0.00000 2.05943 R30 2.58589 -0.00001 -0.00003 -0.00000 -0.00003 2.58585 R31 2.61280 -0.00001 -0.00000 -0.00000 -0.00000 2.61280 R32 2.05061 -0.00000 -0.00001 0.00000 -0.00001 2.05060 R33 2.65285 -0.00000 -0.00001 0.00001 -0.00000 2.65285 R34 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04397 R35 2.78068 0.00000 0.00003 -0.00000 0.00003 2.78071 R36 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64898 R37 2.65026 0.00000 0.00002 -0.00001 0.00002 2.65027 R38 2.61937 0.00001 -0.00001 0.00001 0.00000 2.61937 R39 2.04950 -0.00000 -0.00002 -0.00000 -0.00002 2.04948 R40 2.64880 0.00000 0.00001 -0.00001 0.00001 2.64881 R41 2.04921 -0.00000 -0.00001 -0.00000 -0.00001 2.04920 R42 2.65006 0.00000 0.00001 0.00000 0.00001 2.65007 R43 2.70220 -0.00001 -0.00003 0.00000 -0.00003 2.70218 R44 2.61771 -0.00000 -0.00002 0.00000 -0.00001 2.61769 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00001 2.04952 R46 2.04869 -0.00000 -0.00001 -0.00000 -0.00001 2.04868 A1 1.55409 -0.00000 -0.00002 0.00001 -0.00001 1.55408 A2 1.90565 0.00000 0.00004 -0.00003 0.00001 1.90565 A3 1.78749 0.00000 -0.00000 0.00001 0.00001 1.78750 A4 1.78542 0.00001 0.00000 0.00002 0.00002 1.78544 A5 1.91546 -0.00000 -0.00001 -0.00000 -0.00002 1.91544 A6 2.11242 -0.00000 -0.00003 0.00001 -0.00002 2.11240 A7 2.25479 0.00000 0.00004 -0.00000 0.00004 2.25483 A8 1.95832 0.00000 0.00002 0.00001 0.00003 1.95836 A9 2.01080 -0.00001 0.00000 -0.00002 -0.00002 2.01079 A10 2.15125 0.00000 0.00001 0.00000 0.00001 2.15127 A11 2.12111 0.00000 -0.00002 0.00002 0.00000 2.12111 A12 1.92559 0.00000 0.00001 -0.00001 0.00001 1.92560 A13 2.21585 0.00001 0.00001 0.00002 0.00003 2.21588 A14 2.14174 -0.00001 -0.00002 -0.00001 -0.00004 2.14171 A15 1.95934 0.00000 -0.00002 0.00002 -0.00000 1.95934 A16 1.87827 -0.00000 0.00001 -0.00002 -0.00001 1.87826 A17 1.90782 0.00000 0.00003 0.00002 0.00005 1.90787 A18 1.92103 0.00000 0.00000 -0.00000 0.00000 1.92103 A19 1.88392 -0.00000 -0.00004 0.00000 -0.00004 1.88388 A20 1.91336 -0.00000 0.00001 -0.00001 -0.00001 1.91335 A21 1.83640 -0.00000 -0.00004 -0.00003 -0.00007 1.83633 A22 1.95365 0.00000 0.00001 0.00001 0.00002 1.95367 A23 1.95719 -0.00001 0.00000 -0.00003 -0.00003 1.95716 A24 1.93318 -0.00000 0.00006 0.00000 0.00006 1.93324 A25 1.93664 -0.00000 0.00009 -0.00003 0.00006 1.93669 A26 1.84887 0.00001 -0.00012 0.00008 -0.00004 1.84883 A27 2.09256 0.00001 0.00001 0.00002 0.00003 2.09259 A28 2.12757 -0.00000 -0.00001 -0.00000 -0.00001 2.12756 A29 2.06176 -0.00000 -0.00000 -0.00002 -0.00002 2.06174 A30 2.07604 0.00001 -0.00001 0.00002 0.00001 2.07605 A31 2.13624 -0.00001 -0.00006 -0.00002 -0.00008 2.13616 A32 2.06933 0.00001 0.00007 0.00001 0.00008 2.06941 A33 2.06472 0.00000 0.00001 -0.00000 0.00001 2.06473 A34 2.08992 0.00001 -0.00001 0.00001 0.00000 2.08992 A35 2.12726 -0.00001 -0.00001 -0.00000 -0.00001 2.12725 A36 2.07052 0.00000 0.00003 -0.00000 0.00003 2.07055 A37 2.06598 -0.00001 -0.00004 -0.00001 -0.00005 2.06593 A38 2.14519 0.00000 0.00001 0.00001 0.00002 2.14520 A39 2.08753 -0.00001 -0.00006 -0.00000 -0.00006 2.08747 A40 2.05208 -0.00001 -0.00003 -0.00002 -0.00005 2.05203 A41 2.09130 -0.00000 -0.00002 0.00000 -0.00002 2.09128 A42 2.13912 0.00001 0.00006 0.00001 0.00007 2.13919 A43 2.23074 -0.00000 -0.00000 -0.00000 -0.00001 2.23073 A44 2.04177 -0.00000 -0.00004 0.00000 -0.00004 2.04173 A45 2.01066 0.00000 0.00005 0.00000 0.00005 2.01070 A46 1.96647 -0.00000 -0.00001 -0.00001 -0.00002 1.96645 A47 2.19064 -0.00000 -0.00002 -0.00001 -0.00002 2.19061 A48 2.12482 0.00001 0.00002 0.00002 0.00005 2.12486 A49 1.94923 0.00001 0.00001 0.00001 0.00002 1.94925 A50 2.09880 -0.00000 -0.00005 -0.00001 -0.00005 2.09874 A51 2.23513 -0.00000 0.00004 -0.00000 0.00003 2.23516 A52 1.99662 -0.00000 -0.00001 -0.00002 -0.00002 1.99660 A53 2.09812 0.00000 -0.00002 0.00001 -0.00001 2.09811 A54 2.18840 0.00000 0.00003 0.00001 0.00003 2.18843 A55 2.12286 0.00000 0.00004 -0.00000 0.00004 2.12290 A56 2.08060 -0.00000 -0.00003 0.00000 -0.00002 2.08058 A57 2.07972 0.00000 -0.00001 0.00000 -0.00001 2.07971 A58 2.10545 -0.00000 0.00001 -0.00000 0.00001 2.10546 A59 2.10871 0.00000 0.00004 0.00000 0.00004 2.10875 A60 2.06902 -0.00000 -0.00004 -0.00000 -0.00004 2.06897 A61 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A62 2.09931 -0.00000 -0.00001 0.00000 -0.00001 2.09930 A63 2.09425 0.00000 0.00000 0.00000 0.00001 2.09425 A64 2.09632 0.00000 -0.00000 0.00000 0.00000 2.09632 A65 2.09258 -0.00000 -0.00001 -0.00000 -0.00001 2.09256 A66 2.09429 -0.00000 0.00001 -0.00000 0.00001 2.09430 A67 2.08892 -0.00000 -0.00000 -0.00000 -0.00001 2.08891 A68 2.09382 0.00000 0.00001 0.00000 0.00001 2.09382 A69 2.10045 0.00000 -0.00000 -0.00000 -0.00000 2.10045 A70 2.10633 0.00000 0.00001 -0.00000 0.00001 2.10635 A71 2.07883 -0.00000 -0.00001 0.00000 -0.00001 2.07882 A72 2.09803 -0.00000 -0.00000 -0.00000 -0.00001 2.09802 A73 3.14148 -0.00000 -0.00002 0.00000 -0.00001 3.14147 A74 3.14136 0.00000 -0.00001 0.00000 -0.00001 3.14135 D1 -0.00624 -0.00000 0.00003 -0.00019 -0.00016 -0.00640 D2 3.08190 -0.00000 -0.00004 -0.00012 -0.00016 3.08173 D3 0.00090 0.00000 0.00000 0.00020 0.00020 0.00109 D4 3.13520 0.00000 0.00022 0.00006 0.00029 3.13549 D5 -2.88357 -0.00001 -0.00043 -0.00024 -0.00067 -2.88424 D6 -0.78268 -0.00001 -0.00037 -0.00025 -0.00062 -0.78331 D7 1.29257 0.00000 -0.00051 -0.00016 -0.00068 1.29189 D8 0.00234 -0.00000 0.00002 -0.00009 -0.00007 0.00227 D9 3.13649 0.00000 0.00002 0.00000 0.00002 3.13651 D10 -0.00460 0.00000 -0.00001 0.00005 0.00005 -0.00456 D11 3.13841 0.00000 0.00000 0.00003 0.00003 3.13844 D12 -0.00371 -0.00000 0.00001 -0.00004 -0.00003 -0.00374 D13 -3.11370 -0.00000 -0.00007 -0.00004 -0.00011 -3.11381 D14 0.00083 0.00000 -0.00002 0.00008 0.00007 0.00090 D15 -3.13346 0.00000 -0.00002 -0.00001 -0.00002 -3.13348 D16 0.00552 0.00000 -0.00000 -0.00001 -0.00001 0.00551 D17 -3.13742 0.00000 -0.00001 0.00002 0.00001 -3.13742 D18 3.11217 0.00000 0.00009 -0.00001 0.00008 3.11225 D19 -0.03077 0.00000 0.00008 0.00002 0.00009 -0.03068 D20 1.78271 0.00000 0.00008 0.00001 0.00009 1.78280 D21 -0.33374 -0.00000 0.00008 0.00002 0.00010 -0.33365 D22 -2.41056 0.00000 0.00004 0.00004 0.00008 -2.41048 D23 -1.32050 0.00000 -0.00002 0.00001 -0.00001 -1.32050 D24 2.84623 -0.00000 -0.00002 0.00002 -0.00000 2.84623 D25 0.76942 0.00000 -0.00006 0.00004 -0.00002 0.76940 D26 0.01004 0.00000 -0.00005 0.00013 0.00008 0.01012 D27 -3.08038 0.00000 0.00002 0.00007 0.00008 -3.08030 D28 -0.00952 -0.00000 0.00005 0.00002 0.00007 -0.00945 D29 -3.14129 -0.00000 -0.00002 -0.00005 -0.00007 -3.14136 D30 1.13962 0.00001 0.00007 0.00001 0.00007 1.13969 D31 -0.97472 0.00000 0.00005 0.00001 0.00006 -0.97466 D32 -3.02307 -0.00000 0.00010 -0.00007 0.00002 -3.02305 D33 -3.05183 0.00000 0.00008 -0.00001 0.00006 -3.05177 D34 1.11702 0.00000 0.00005 -0.00001 0.00005 1.11706 D35 -0.93133 -0.00000 0.00011 -0.00009 0.00001 -0.93132 D36 -0.96417 0.00000 0.00006 -0.00003 0.00003 -0.96413 D37 -3.07850 0.00000 0.00004 -0.00002 0.00002 -3.07849 D38 1.15633 -0.00001 0.00009 -0.00011 -0.00002 1.15631 D39 -0.04407 0.00000 0.00024 -0.00011 0.00013 -0.04394 D40 -3.12993 0.00000 0.00028 -0.00013 0.00015 -3.12978 D41 1.99946 0.00000 0.00024 -0.00014 0.00009 1.99955 D42 -1.08641 0.00000 0.00028 -0.00017 0.00012 -1.08629 D43 -2.18228 0.00000 0.00031 -0.00013 0.00018 -2.18211 D44 1.01504 0.00000 0.00035 -0.00015 0.00020 1.01524 D45 0.10706 0.00000 0.00015 0.00012 0.00027 0.10734 D46 -3.02732 -0.00000 0.00020 0.00007 0.00027 -3.02705 D47 -1.94097 0.00001 0.00014 0.00021 0.00034 -1.94062 D48 1.20784 0.00000 0.00018 0.00015 0.00034 1.20818 D49 2.24303 0.00000 0.00009 0.00017 0.00026 2.24328 D50 -0.89136 0.00000 0.00013 0.00012 0.00025 -0.89111 D51 -3.11012 0.00000 0.00009 -0.00001 0.00008 -3.11005 D52 -0.02965 0.00000 0.00008 0.00006 0.00015 -0.02950 D53 -0.02218 -0.00000 0.00004 0.00002 0.00006 -0.02212 D54 3.05829 0.00000 0.00004 0.00009 0.00013 3.05842 D55 0.05651 0.00000 -0.00018 0.00014 -0.00004 0.05647 D56 -3.12495 -0.00000 -0.00014 -0.00003 -0.00017 -3.12512 D57 -3.03030 0.00000 -0.00013 0.00011 -0.00002 -3.03032 D58 0.07143 0.00000 -0.00009 -0.00006 -0.00015 0.07128 D59 3.14001 -0.00000 0.00008 -0.00002 0.00006 3.14007 D60 -0.05621 0.00000 0.00000 0.00004 0.00004 -0.05618 D61 0.05717 -0.00000 0.00009 -0.00009 -0.00000 0.05717 D62 -3.13905 -0.00000 0.00001 -0.00003 -0.00002 -3.13908 D63 -3.10974 0.00000 -0.00007 0.00001 -0.00006 -3.10981 D64 0.08899 -0.00000 -0.00010 0.00002 -0.00008 0.08891 D65 0.08725 0.00000 0.00001 -0.00005 -0.00004 0.08721 D66 -2.99720 -0.00000 -0.00002 -0.00004 -0.00006 -2.99726 D67 -0.03817 -0.00000 -0.00006 0.00001 -0.00006 -0.03823 D68 3.04353 -0.00000 -0.00003 -0.00000 -0.00004 3.04349 D69 3.06004 -0.00000 0.00014 -0.00013 0.00002 3.06005 D70 -0.04083 0.00000 0.00010 0.00005 0.00015 -0.04068 D71 0.07950 -0.00000 0.00029 -0.00021 0.00009 0.07959 D72 -3.12010 -0.00000 0.00021 -0.00013 0.00009 -3.12001 D73 -3.06919 -0.00000 0.00025 -0.00016 0.00009 -3.06910 D74 0.01440 -0.00000 0.00017 -0.00008 0.00009 0.01449 D75 0.00467 -0.00000 -0.00003 -0.00017 -0.00020 0.00447 D76 3.13585 -0.00000 0.00005 -0.00010 -0.00005 3.13580 D77 -3.12893 -0.00000 -0.00028 -0.00002 -0.00030 -3.12923 D78 0.00225 0.00000 -0.00020 0.00005 -0.00015 0.00210 D79 -3.08100 -0.00000 -0.00218 0.00002 -0.00215 -3.08316 D80 0.06076 -0.00000 -0.00212 -0.00000 -0.00212 0.05865 D81 0.07156 -0.00000 -0.00226 -0.00005 -0.00231 0.06925 D82 -3.06986 -0.00000 -0.00220 -0.00008 -0.00228 -3.07213 D83 -3.13886 -0.00000 -0.00002 -0.00002 -0.00004 -3.13890 D84 0.00796 -0.00000 -0.00019 -0.00002 -0.00021 0.00776 D85 0.00256 -0.00000 -0.00008 0.00001 -0.00007 0.00249 D86 -3.13380 -0.00000 -0.00025 0.00001 -0.00024 -3.13404 D87 3.13913 0.00000 0.00002 0.00001 0.00003 3.13916 D88 -0.00125 0.00000 0.00000 0.00002 0.00002 -0.00123 D89 -0.00229 0.00000 0.00008 -0.00001 0.00007 -0.00223 D90 3.14051 0.00000 0.00006 -0.00001 0.00005 3.14056 D91 -0.00091 -0.00000 0.00003 -0.00000 0.00002 -0.00089 D92 -3.14080 -0.00000 -0.00003 -0.00000 -0.00003 -3.14084 D93 3.13557 0.00000 0.00019 -0.00000 0.00019 3.13576 D94 -0.00433 0.00000 0.00014 -0.00000 0.00013 -0.00419 D95 -0.00103 0.00000 0.00003 -0.00000 0.00003 -0.00100 D96 3.14115 0.00000 -0.00000 0.00001 0.00001 3.14115 D97 3.13887 0.00000 0.00009 -0.00000 0.00008 3.13895 D98 -0.00214 0.00000 0.00006 0.00000 0.00006 -0.00208 D99 0.00129 -0.00000 -0.00003 0.00000 -0.00003 0.00126 D100 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D101 -3.14089 -0.00000 -0.00000 -0.00001 -0.00001 -3.14090 D102 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00001 D103 0.00039 0.00000 -0.00002 0.00000 -0.00002 0.00037 D104 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14075 D105 -3.14049 -0.00000 -0.00004 0.00000 -0.00004 -3.14053 D106 -0.00012 -0.00000 -0.00002 -0.00000 -0.00002 -0.00015 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.006472 0.000006 NO RMS Displacement 0.001091 0.000004 NO Predicted change in Energy=-2.095513D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190625 5.350958 7.722540 2 9 0 -0.348428 7.425415 1.450327 3 9 0 2.944634 10.163336 4.810347 4 8 0 2.715730 5.927484 5.037817 5 1 0 1.768698 5.738845 4.987051 6 7 0 5.186217 6.076946 1.638013 7 7 0 4.918529 8.142442 2.523606 8 7 0 4.749447 7.192412 3.471102 9 7 0 1.876843 7.723224 8.747972 10 7 0 -0.093792 9.153572 15.952166 11 6 0 5.178159 7.422851 1.446873 12 6 0 4.908448 5.971221 2.924713 13 6 0 4.408237 7.546736 4.826230 14 6 0 2.905969 7.319959 5.131845 15 6 0 2.008281 8.102968 4.115513 16 6 0 1.191277 7.401673 3.222739 17 6 0 0.432539 8.114149 2.305285 18 6 0 0.411187 9.510912 2.291791 19 6 0 1.249794 10.194703 3.152450 20 6 0 2.041726 9.495535 4.022196 21 6 0 2.553866 7.841137 6.469406 22 6 0 2.198386 7.119279 7.593784 23 6 0 1.760182 5.499346 9.346328 24 6 0 1.637689 6.844259 9.729650 25 6 0 1.268726 7.317165 11.073342 26 6 0 1.079475 6.427211 12.139715 27 6 0 0.728960 6.895164 13.396481 28 6 0 0.562951 8.271378 13.604334 29 6 0 0.752023 9.170707 12.545059 30 6 0 1.101906 8.692228 11.293067 31 6 0 0.200860 8.758017 14.899237 32 1 0 5.375134 7.887354 0.489989 33 1 0 4.814388 5.059288 3.496096 34 1 0 1.169923 6.319105 3.183274 35 1 0 -0.305430 10.011579 1.641046 36 1 0 2.565821 8.918704 6.596740 37 1 0 1.607515 4.616594 9.952422 38 1 0 1.208266 5.359224 12.001743 39 1 0 0.584675 6.201655 14.217538 40 1 0 0.623481 10.235129 12.708611 41 1 0 1.249418 9.379841 10.467998 42 1 0 4.663668 8.594809 4.966760 43 1 0 4.988997 6.931486 5.517800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077487 0.000000 3 F 5.675243 5.443363 0.000000 4 O 2.795685 4.950045 4.248127 0.000000 5 H 2.794884 4.453667 4.581504 0.966971 0.000000 6 N 6.820710 5.699640 5.637994 4.205271 4.796854 7 N 6.500981 5.422812 3.634482 4.009940 4.665541 8 N 5.292754 5.488730 3.725227 2.861929 3.646344 9 N 2.603386 7.635191 4.753864 4.206385 4.253703 10 N 9.349074 14.606666 11.592747 11.722802 11.634559 11 C 7.252730 5.526589 4.879739 4.603754 5.195494 12 C 5.548912 5.650066 4.998601 3.045510 3.763677 13 C 4.257682 5.834149 2.998163 2.351877 3.203357 14 C 3.331723 4.914855 2.861757 1.408552 1.953016 15 C 4.540644 3.621653 2.367418 2.466548 2.531019 16 C 5.045031 2.347914 3.636144 2.791361 2.492229 17 C 6.330304 1.347300 4.096966 4.178660 3.823514 18 C 7.068568 2.373684 3.631410 5.068780 4.830709 19 C 6.725530 3.622222 2.371094 4.890065 4.846616 20 C 5.558079 4.075874 1.372000 3.770512 3.888214 21 C 2.811277 5.812683 2.880588 2.395352 2.689516 22 C 1.773020 6.657481 4.191742 2.867227 2.980820 23 C 1.686413 8.396595 6.612931 4.433919 4.365859 24 C 2.562066 8.534025 6.076506 4.900607 4.871483 25 C 3.992962 9.758551 7.080570 6.360236 6.307457 26 C 4.680215 10.830435 8.435466 7.305068 7.218690 27 C 6.059262 12.006354 9.450496 8.645862 8.551997 28 C 6.765625 12.217452 9.305167 9.138573 9.062291 29 C 6.317971 11.284951 8.100533 8.410311 8.362703 30 C 5.009797 10.029348 6.898222 7.026834 6.995207 31 C 8.189762 13.525928 10.549357 10.563338 10.479740 32 H 8.299650 5.821924 5.454623 5.621054 6.151913 33 H 4.983174 6.036423 5.592365 2.745001 3.458464 34 H 4.752270 2.555860 4.535977 2.445856 1.987169 35 H 8.058303 2.593543 4.542072 6.111079 5.809820 36 H 3.759922 6.099863 2.209935 3.376405 3.652124 37 H 2.419025 9.165195 7.680832 5.205758 5.093166 38 H 4.390522 10.863923 8.821035 7.147842 7.047276 39 H 6.744462 12.859624 10.476620 9.427823 9.317617 40 H 7.153460 11.644228 8.232587 9.042920 9.008362 41 H 4.965412 9.364363 5.957906 6.599675 6.600552 42 H 4.922686 6.233289 2.332342 3.303655 4.066669 43 H 3.897413 6.728775 3.889057 2.531037 3.474826 6 7 8 9 10 6 N 0.000000 7 N 2.263229 0.000000 8 N 2.189805 1.352367 0.000000 9 N 8.013346 6.940485 6.031498 0.000000 10 N 15.564032 14.369132 13.530708 7.604584 0.000000 11 C 1.359434 1.320823 2.081922 8.018414 15.530369 12 C 1.320579 2.207983 1.347267 6.794887 14.313081 13 C 3.595867 2.432558 1.441645 4.671099 12.109361 14 C 4.353329 3.395554 2.484501 3.781283 11.377172 15 C 4.510216 3.317419 2.959454 4.649856 12.067677 16 C 4.497311 3.863927 3.572960 5.576881 12.913514 17 C 5.214682 4.491388 4.565570 6.614156 13.696525 18 C 5.917809 4.716204 5.058332 6.857569 13.674375 19 C 5.894478 4.250510 4.621998 6.149086 12.912083 20 C 5.221006 3.514631 3.597198 5.049875 12.124420 21 C 5.777888 4.609962 3.772432 2.379943 9.932538 22 C 6.744242 5.844035 4.848687 1.341749 8.902526 23 C 8.455143 7.969356 6.805913 2.305921 7.773525 24 C 8.868788 8.023482 6.998119 1.339203 6.859348 25 C 10.291273 9.332745 8.362119 2.437629 5.388113 26 C 11.281567 10.495232 9.444526 3.717440 4.831602 27 C 12.601515 11.718686 10.712881 4.859213 3.508397 28 C 13.014720 11.906730 11.016955 5.060734 2.592661 29 C 12.173623 10.901680 10.110873 4.216432 3.510566 30 C 10.804692 9.579787 8.759974 2.831431 4.832156 31 C 14.418806 13.258642 12.399315 6.458930 1.162731 32 H 2.152028 2.099799 3.124334 8.969909 16.449661 33 H 2.150897 3.234567 2.134259 6.580876 14.000252 34 H 4.310115 4.220399 3.695741 5.782487 13.140615 35 H 6.755704 5.618036 6.070304 7.778643 14.338379 36 H 6.287371 4.767414 4.185442 2.555712 9.728961 37 H 9.168922 8.864633 7.649449 3.342811 7.712039 38 H 11.124123 10.552129 9.416601 4.077072 5.630122 39 H 13.395304 12.621291 11.567748 5.822458 3.490424 40 H 12.675456 11.249938 10.564719 4.854610 3.493551 41 H 10.216464 8.837811 8.123522 2.469115 5.650796 42 H 4.206334 2.497718 2.052089 4.777407 11.984356 43 H 3.977673 3.230570 2.077123 4.554817 11.817292 11 12 13 14 15 11 C 0.000000 12 C 2.089015 0.000000 13 C 3.468167 2.519568 0.000000 14 C 4.330410 3.271154 1.549721 0.000000 15 C 4.199087 3.791216 2.564040 1.565848 0.000000 16 C 4.364559 3.994042 3.597368 2.567398 1.398698 17 C 4.871927 5.000960 4.741655 3.839016 2.400003 18 C 5.272373 5.758069 5.124234 4.369224 2.803387 19 C 5.101393 5.592443 4.448486 3.863298 2.424489 20 C 4.556920 4.673688 3.169331 2.590631 1.396091 21 C 5.682228 4.648170 2.495073 1.478063 2.430438 22 C 6.837816 5.519302 3.567284 2.569453 3.619690 23 C 8.819513 7.167383 5.624525 4.731735 5.848232 24 C 9.026300 7.600475 5.675644 4.793186 5.765433 25 C 10.390560 9.025480 6.995402 6.162951 7.041009 26 C 11.494667 9.989255 8.113018 7.296802 8.249767 27 C 12.761934 11.312812 9.349376 8.557104 9.446260 28 C 13.031654 11.757056 9.610746 8.841832 9.599743 29 C 12.075406 10.957355 8.693993 7.938545 8.589266 30 C 10.731947 9.587648 7.352820 6.564939 7.258514 31 C 14.405633 13.164985 10.983383 10.236580 10.953746 32 H 1.081753 3.133248 4.455771 5.288245 4.952435 33 H 3.149298 1.080254 2.849844 3.380587 4.185918 34 H 4.505475 3.763568 3.833152 2.795084 2.180386 35 H 6.067039 6.719882 6.199960 5.453768 3.888321 36 H 5.965150 5.259215 2.900259 2.194904 2.670723 37 H 9.642040 7.881615 6.535107 5.677334 6.810647 38 H 11.464026 9.821322 8.155551 7.343172 8.388133 39 H 13.626492 12.094462 10.228662 9.443983 10.377502 40 H 12.469192 11.500718 9.147883 8.432992 8.961312 41 H 10.032224 9.050323 6.720712 5.954982 6.523829 42 H 3.745369 3.333630 1.087865 2.177614 2.831539 43 H 4.104835 2.766351 1.092742 2.153805 3.496205 16 17 18 19 20 16 C 0.000000 17 C 1.387454 0.000000 18 C 2.433946 1.396991 0.000000 19 C 2.794527 2.390460 1.382594 0.000000 20 C 2.397218 2.728643 2.377645 1.368375 0.000000 21 C 3.548326 4.681289 4.983140 4.271074 2.998026 22 C 4.494447 5.663587 6.084827 5.484843 4.292712 23 C 6.437456 7.627327 8.226721 7.789158 6.662970 24 C 6.545982 7.627988 7.996067 7.391582 6.306151 25 C 7.851440 8.843824 9.091949 8.427402 7.420343 26 C 8.970760 9.999015 10.341055 9.746483 8.731246 27 C 10.196829 11.161919 11.413030 10.774897 9.816441 28 C 10.436891 11.300895 11.381261 10.649545 9.772548 29 C 9.498846 10.299096 10.264571 9.461366 8.626010 30 C 8.173354 9.031194 9.064784 8.279429 7.375238 31 C 11.796660 12.612528 12.631658 11.880712 11.056344 32 H 5.020803 5.270292 5.524781 5.425034 5.116087 33 H 4.323011 5.472734 6.376166 6.260744 5.257826 34 H 1.083498 2.129973 3.399714 3.876544 3.399050 35 H 3.399043 2.141507 1.089806 2.176373 3.383093 36 H 3.946471 4.859505 4.850334 3.901696 2.689923 37 H 7.295104 8.490711 9.169013 8.802436 7.691566 38 H 9.013479 10.110028 10.590327 10.084323 9.026455 39 H 11.076714 12.065759 12.377589 11.782316 10.812846 40 H 9.916281 10.619049 10.444122 9.576748 8.832453 41 H 7.510680 8.300552 8.220108 7.360791 6.495345 42 H 4.064810 5.021647 5.106692 4.184008 2.928838 43 H 4.462180 5.699145 6.165786 5.497736 4.183011 21 22 23 24 25 21 C 0.000000 22 C 1.382632 0.000000 23 C 3.793494 2.426440 0.000000 24 C 3.530203 2.225295 1.403828 0.000000 25 C 4.808572 3.607042 2.555107 1.471490 0.000000 26 C 6.027057 4.732484 3.021144 2.508774 1.401779 27 C 7.225616 5.990053 4.406299 3.778099 2.422067 28 C 7.419976 6.334721 5.219975 4.266721 2.795454 29 C 6.475181 5.551166 4.972641 3.758097 2.422510 30 C 5.108841 4.166669 3.797054 2.479179 1.402465 31 C 8.799964 7.748884 6.624592 5.696629 4.225383 32 H 6.611740 7.819563 9.859269 10.021370 11.366400 33 H 4.657168 5.279969 6.614154 7.220438 8.665124 34 H 3.876924 4.598980 6.245289 6.584043 7.953556 35 H 6.016598 7.075987 9.165062 8.901300 9.935092 36 H 1.085131 2.089745 4.461086 3.870384 4.928220 37 H 4.839902 3.489374 1.081623 2.238980 2.943522 38 H 6.211062 4.848529 2.715783 2.748116 2.167745 39 H 8.160831 6.878968 5.060014 4.654344 3.405621 40 H 6.955952 6.192762 5.918165 4.626103 3.406606 41 H 4.478609 3.777802 4.071519 2.669286 2.149755 42 H 2.697634 3.893079 6.098584 5.908138 7.102700 43 H 2.768190 3.483172 5.209020 5.383173 6.697254 26 27 28 29 30 26 C 0.000000 27 C 1.386110 0.000000 28 C 2.410986 1.401687 0.000000 29 C 2.792543 2.429722 1.402357 0.000000 30 C 2.418185 2.791573 2.410299 1.385224 0.000000 31 C 3.717470 2.450997 1.429931 2.452804 3.717616 32 H 12.502032 13.753142 13.974642 12.974778 11.645376 33 H 9.514880 10.866406 11.426667 10.737333 9.368753 34 H 8.957550 10.238940 10.619711 9.795371 8.450153 35 H 11.179790 12.205419 12.120340 10.987392 9.842906 36 H 6.256303 7.328387 7.316891 6.223815 4.924411 37 H 2.888150 4.222000 5.271150 5.309763 4.320158 38 H 1.084537 2.129352 3.386055 3.876952 3.409172 39 H 2.147801 1.084392 2.158759 3.411811 3.875953 40 H 3.877088 3.411695 2.159237 1.084558 2.147836 41 H 3.397283 3.875630 3.396546 2.146001 1.084117 42 H 8.306395 9.456792 9.567036 8.547704 7.260703 43 H 7.706387 8.956721 9.315429 8.505788 7.180766 31 32 33 34 35 31 C 0.000000 32 H 15.334849 0.000000 33 H 12.845110 4.165222 0.000000 34 H 12.006297 5.234213 3.868736 0.000000 35 H 13.326942 6.173012 7.360634 4.264915 0.000000 36 H 8.634252 6.800613 5.437384 4.512006 5.830726 37 H 6.603109 10.697217 7.222475 6.993668 10.091788 38 H 4.578442 12.500988 9.243382 8.870639 11.457737 39 H 2.673390 14.636791 11.582089 11.050397 13.171027 40 H 2.675689 13.318595 11.367650 10.313384 11.108728 41 H 4.595869 10.899987 8.943356 7.902002 8.985084 42 H 10.890243 4.587827 3.832164 4.534965 6.144880 43 H 10.689893 5.132413 2.760961 4.517781 7.248941 36 37 38 39 40 36 H 0.000000 37 H 5.539594 0.000000 38 H 6.612633 2.215991 0.000000 39 H 8.329697 4.663672 2.451184 0.000000 40 H 6.546802 6.335049 4.961461 4.306655 0.000000 41 H 4.114876 4.804432 4.303420 4.960019 2.478641 42 H 2.676323 7.072700 8.479375 10.389526 8.885382 43 H 3.314352 6.038130 7.668601 9.778350 9.037673 41 42 43 41 H 0.000000 42 H 6.522040 0.000000 43 H 6.669584 1.782169 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148355 0.0583625 0.0552155 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5276453546 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001561 -0.000835 0.000416 Rot= 1.000000 0.000014 -0.000005 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2908 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2881 1742. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425758 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005653 -0.000002833 0.000013292 2 9 -0.000001089 -0.000003186 -0.000003397 3 9 -0.000002156 -0.000004407 0.000000866 4 8 -0.000003622 -0.000013003 -0.000005567 5 1 0.000000275 0.000001939 0.000000225 6 7 0.000006239 -0.000001585 -0.000004254 7 7 0.000004168 -0.000003674 -0.000005346 8 7 0.000001044 -0.000005250 -0.000001698 9 7 0.000004666 -0.000000294 -0.000001619 10 7 0.000002412 0.000000807 0.000001637 11 6 -0.000008778 0.000010398 -0.000002989 12 6 -0.000006587 0.000001844 0.000004923 13 6 -0.000002964 -0.000005348 0.000007695 14 6 -0.000022780 0.000031892 -0.000005809 15 6 0.000014957 -0.000025185 0.000007783 16 6 0.000003343 0.000008496 -0.000003733 17 6 -0.000004152 0.000007505 0.000001596 18 6 -0.000003527 -0.000005658 0.000000779 19 6 0.000000338 0.000000101 0.000005843 20 6 0.000003292 0.000006890 -0.000007092 21 6 0.000001825 -0.000009701 -0.000000503 22 6 -0.000000229 0.000005747 0.000000893 23 6 -0.000003572 -0.000001267 -0.000016210 24 6 0.000002023 0.000003861 0.000013090 25 6 0.000001949 0.000004191 -0.000001765 26 6 0.000002805 -0.000001985 -0.000007232 27 6 -0.000000232 0.000005891 0.000006805 28 6 0.000003519 -0.000004257 -0.000003577 29 6 -0.000000346 0.000003310 0.000004576 30 6 0.000003454 -0.000007553 -0.000004018 31 6 0.000000440 0.000000267 0.000001547 32 1 -0.000000733 -0.000000932 -0.000002240 33 1 -0.000001519 0.000000915 0.000002255 34 1 -0.000001965 -0.000000707 0.000005214 35 1 -0.000002048 -0.000001182 -0.000000568 36 1 -0.000004404 0.000002009 0.000000103 37 1 0.000000065 -0.000001656 -0.000000018 38 1 0.000000721 0.000000018 0.000000238 39 1 0.000001878 0.000000268 -0.000000170 40 1 0.000001578 -0.000000825 0.000000197 41 1 0.000000760 0.000001033 -0.000000280 42 1 0.000001624 0.000001867 -0.000001379 43 1 0.000001676 0.000001238 -0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031892 RMS 0.000006169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020779 RMS 0.000003059 Search for a local minimum. Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.88D-08 DEPred=-2.10D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.74D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00043 0.00283 0.00405 0.00907 0.01171 Eigenvalues --- 0.01183 0.01495 0.01547 0.01710 0.01784 Eigenvalues --- 0.01805 0.01856 0.02018 0.02050 0.02064 Eigenvalues --- 0.02064 0.02127 0.02132 0.02168 0.02171 Eigenvalues --- 0.02173 0.02199 0.02206 0.02210 0.02251 Eigenvalues --- 0.02296 0.02320 0.02384 0.02452 0.02466 Eigenvalues --- 0.02512 0.02553 0.02648 0.03785 0.04519 Eigenvalues --- 0.05517 0.06348 0.06594 0.06915 0.07429 Eigenvalues --- 0.08056 0.08406 0.09540 0.12110 0.12952 Eigenvalues --- 0.15611 0.15864 0.15977 0.15990 0.16001 Eigenvalues --- 0.16003 0.16006 0.16018 0.16034 0.16107 Eigenvalues --- 0.16486 0.17979 0.20454 0.21535 0.22044 Eigenvalues --- 0.22397 0.22996 0.23578 0.23682 0.23827 Eigenvalues --- 0.23930 0.24014 0.24356 0.24932 0.24980 Eigenvalues --- 0.25015 0.25061 0.25475 0.25848 0.26423 Eigenvalues --- 0.27528 0.28299 0.31647 0.32475 0.34332 Eigenvalues --- 0.34556 0.34722 0.34956 0.35181 0.35316 Eigenvalues --- 0.35361 0.35394 0.35445 0.35521 0.35722 Eigenvalues --- 0.35802 0.35877 0.36398 0.37170 0.38624 Eigenvalues --- 0.40175 0.40869 0.41313 0.41717 0.42363 Eigenvalues --- 0.43301 0.44400 0.44613 0.45439 0.46182 Eigenvalues --- 0.46499 0.46646 0.46834 0.47436 0.48965 Eigenvalues --- 0.49061 0.50619 0.51472 0.52089 0.53576 Eigenvalues --- 0.53925 0.54583 0.55447 0.56078 0.56973 Eigenvalues --- 0.60777 0.67477 1.26572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.59386179D-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: 1.37370 -0.26491 -0.10879 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056822 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35052 0.00000 0.00003 0.00002 0.00005 3.35057 R2 3.18686 -0.00001 0.00000 -0.00002 -0.00002 3.18684 R3 2.54603 0.00000 -0.00001 0.00000 -0.00000 2.54602 R4 2.59270 -0.00000 0.00004 0.00001 0.00005 2.59275 R5 1.82731 -0.00000 -0.00001 -0.00000 -0.00001 1.82730 R6 2.66178 0.00001 0.00003 0.00003 0.00006 2.66184 R7 2.56896 0.00000 0.00001 0.00001 0.00002 2.56897 R8 2.49553 0.00001 -0.00001 0.00000 -0.00001 2.49552 R9 2.55560 0.00001 0.00000 0.00000 0.00001 2.55561 R10 2.49599 -0.00000 -0.00000 -0.00001 -0.00001 2.49598 R11 2.54597 -0.00001 0.00001 -0.00000 0.00001 2.54597 R12 2.72431 0.00000 -0.00001 0.00000 -0.00000 2.72431 R13 2.53554 -0.00000 -0.00002 -0.00000 -0.00002 2.53552 R14 2.53073 0.00000 0.00001 -0.00000 0.00000 2.53073 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19725 R16 2.04422 0.00000 -0.00000 -0.00000 -0.00000 2.04421 R17 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 R18 2.92855 0.00000 -0.00001 0.00001 -0.00001 2.92854 R19 2.05577 0.00000 -0.00001 0.00000 -0.00000 2.05576 R20 2.06498 0.00000 -0.00001 -0.00000 -0.00001 2.06497 R21 2.95902 -0.00002 -0.00001 -0.00007 -0.00007 2.95895 R22 2.79313 -0.00000 0.00001 0.00001 0.00002 2.79316 R23 2.64316 -0.00000 -0.00000 -0.00001 -0.00001 2.64314 R24 2.63823 0.00000 0.00000 0.00000 0.00001 2.63824 R25 2.62191 0.00000 -0.00000 0.00000 0.00000 2.62191 R26 2.04751 0.00000 -0.00001 -0.00000 -0.00001 2.04751 R27 2.63993 -0.00000 0.00002 -0.00000 0.00001 2.63994 R28 2.61272 0.00000 0.00001 0.00001 0.00002 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 -0.00000 2.05943 R30 2.58585 -0.00000 -0.00002 -0.00001 -0.00002 2.58583 R31 2.61280 -0.00000 -0.00000 -0.00001 -0.00001 2.61279 R32 2.05060 0.00000 -0.00000 0.00000 -0.00000 2.05060 R33 2.65285 0.00000 -0.00000 0.00001 0.00000 2.65285 R34 2.04397 0.00000 -0.00000 0.00000 -0.00000 2.04397 R35 2.78071 -0.00001 0.00002 -0.00001 0.00001 2.78072 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65027 -0.00000 0.00001 -0.00000 0.00001 2.65028 R38 2.61937 0.00001 -0.00000 0.00001 0.00000 2.61937 R39 2.04948 0.00000 -0.00001 -0.00000 -0.00001 2.04947 R40 2.64881 -0.00000 0.00000 -0.00000 0.00000 2.64881 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 0.00000 0.00001 2.65008 R43 2.70218 0.00000 -0.00001 0.00000 -0.00001 2.70217 R44 2.61769 0.00000 -0.00001 0.00000 -0.00001 2.61769 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04951 R46 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00001 1.55407 A2 1.90565 -0.00000 0.00001 -0.00001 -0.00001 1.90565 A3 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A4 1.78544 0.00000 0.00001 -0.00000 0.00001 1.78545 A5 1.91544 -0.00000 -0.00001 0.00000 -0.00001 1.91543 A6 2.11240 0.00000 -0.00001 -0.00000 -0.00001 2.11238 A7 2.25483 -0.00000 0.00002 0.00000 0.00002 2.25485 A8 1.95836 0.00000 0.00001 0.00000 0.00002 1.95837 A9 2.01079 -0.00000 -0.00001 -0.00000 -0.00001 2.01078 A10 2.15127 0.00000 0.00001 -0.00001 0.00000 2.15127 A11 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A12 1.92560 -0.00000 0.00000 -0.00000 0.00000 1.92560 A13 2.21588 0.00000 0.00001 0.00001 0.00002 2.21590 A14 2.14171 -0.00000 -0.00001 -0.00001 -0.00002 2.14168 A15 1.95934 -0.00000 -0.00000 -0.00000 -0.00001 1.95933 A16 1.87826 -0.00000 -0.00000 -0.00001 -0.00001 1.87825 A17 1.90787 0.00000 0.00002 0.00001 0.00003 1.90790 A18 1.92103 0.00000 0.00000 -0.00000 -0.00000 1.92103 A19 1.88388 0.00000 -0.00002 0.00001 -0.00001 1.88388 A20 1.91335 -0.00000 -0.00000 -0.00000 -0.00001 1.91334 A21 1.83633 0.00000 -0.00003 -0.00001 -0.00004 1.83629 A22 1.95367 -0.00000 0.00001 -0.00002 -0.00001 1.95366 A23 1.95716 0.00000 -0.00001 0.00001 0.00000 1.95716 A24 1.93324 -0.00000 0.00003 -0.00001 0.00002 1.93326 A25 1.93669 -0.00001 0.00003 -0.00005 -0.00001 1.93668 A26 1.84883 0.00001 -0.00003 0.00007 0.00004 1.84888 A27 2.09259 0.00001 0.00001 0.00002 0.00003 2.09262 A28 2.12756 -0.00000 -0.00000 -0.00001 -0.00001 2.12755 A29 2.06174 -0.00000 -0.00001 -0.00001 -0.00002 2.06172 A30 2.07605 0.00000 0.00000 0.00001 0.00001 2.07605 A31 2.13616 -0.00001 -0.00004 -0.00002 -0.00006 2.13610 A32 2.06941 0.00000 0.00004 0.00002 0.00006 2.06947 A33 2.06473 -0.00000 0.00001 -0.00000 0.00000 2.06473 A34 2.08992 0.00000 -0.00000 0.00001 0.00001 2.08993 A35 2.12725 -0.00000 -0.00001 -0.00000 -0.00001 2.12724 A36 2.07055 -0.00000 0.00001 -0.00000 0.00001 2.07056 A37 2.06593 -0.00000 -0.00002 -0.00001 -0.00002 2.06591 A38 2.14520 0.00000 0.00001 0.00001 0.00001 2.14522 A39 2.08747 -0.00000 -0.00002 -0.00001 -0.00003 2.08744 A40 2.05203 -0.00001 -0.00002 -0.00002 -0.00004 2.05200 A41 2.09128 0.00000 -0.00001 0.00001 -0.00000 2.09127 A42 2.13919 0.00000 0.00003 0.00001 0.00004 2.13923 A43 2.23073 0.00001 -0.00000 0.00002 0.00002 2.23075 A44 2.04173 -0.00000 -0.00002 -0.00001 -0.00003 2.04170 A45 2.01070 -0.00001 0.00002 -0.00001 0.00001 2.01071 A46 1.96645 -0.00000 -0.00001 -0.00000 -0.00001 1.96644 A47 2.19061 0.00000 -0.00001 0.00001 -0.00001 2.19061 A48 2.12486 -0.00000 0.00002 -0.00001 0.00001 2.12487 A49 1.94925 0.00000 0.00001 0.00001 0.00002 1.94927 A50 2.09874 -0.00000 -0.00003 -0.00000 -0.00003 2.09872 A51 2.23516 -0.00000 0.00002 -0.00000 0.00001 2.23518 A52 1.99660 -0.00000 -0.00001 -0.00000 -0.00001 1.99658 A53 2.09811 -0.00000 -0.00001 0.00000 -0.00001 2.09810 A54 2.18843 0.00000 0.00002 0.00000 0.00002 2.18845 A55 2.12290 -0.00000 0.00002 -0.00000 0.00002 2.12291 A56 2.08058 -0.00000 -0.00001 -0.00000 -0.00001 2.08057 A57 2.07971 0.00000 -0.00001 0.00000 -0.00000 2.07971 A58 2.10546 -0.00000 0.00000 -0.00000 0.00000 2.10546 A59 2.10875 0.00000 0.00002 0.00000 0.00002 2.10877 A60 2.06897 0.00000 -0.00002 0.00000 -0.00002 2.06895 A61 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A62 2.09930 -0.00000 -0.00000 -0.00000 -0.00001 2.09930 A63 2.09425 0.00000 0.00000 0.00000 0.00001 2.09426 A64 2.09632 0.00000 -0.00000 0.00000 0.00000 2.09632 A65 2.09256 -0.00000 -0.00000 -0.00000 -0.00001 2.09256 A66 2.09430 -0.00000 0.00001 -0.00000 0.00000 2.09430 A67 2.08891 -0.00000 -0.00000 -0.00000 -0.00001 2.08890 A68 2.09382 0.00000 0.00000 0.00000 0.00001 2.09383 A69 2.10045 0.00000 -0.00000 0.00000 0.00000 2.10045 A70 2.10635 0.00000 0.00001 -0.00000 0.00001 2.10635 A71 2.07882 0.00000 -0.00000 0.00000 -0.00000 2.07881 A72 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A73 3.14147 0.00000 -0.00001 0.00001 -0.00000 3.14147 A74 3.14135 0.00000 -0.00000 0.00001 0.00000 3.14135 D1 -0.00640 0.00001 -0.00006 0.00029 0.00023 -0.00617 D2 3.08173 0.00000 -0.00006 0.00019 0.00013 3.08186 D3 0.00109 -0.00001 0.00007 -0.00030 -0.00023 0.00086 D4 3.13549 -0.00000 0.00014 -0.00010 0.00003 3.13552 D5 -2.88424 -0.00000 -0.00029 -0.00004 -0.00034 -2.88458 D6 -0.78331 -0.00000 -0.00027 -0.00008 -0.00035 -0.78365 D7 1.29189 0.00001 -0.00031 0.00001 -0.00030 1.29159 D8 0.00227 0.00000 -0.00003 0.00013 0.00011 0.00237 D9 3.13651 -0.00000 0.00001 -0.00000 0.00001 3.13651 D10 -0.00456 -0.00000 0.00002 -0.00009 -0.00007 -0.00463 D11 3.13844 -0.00000 0.00001 -0.00004 -0.00003 3.13842 D12 -0.00374 0.00000 -0.00001 0.00005 0.00004 -0.00370 D13 -3.11381 0.00000 -0.00005 0.00004 -0.00001 -3.11382 D14 0.00090 -0.00000 0.00002 -0.00011 -0.00009 0.00080 D15 -3.13348 0.00000 -0.00001 0.00002 0.00001 -3.13348 D16 0.00551 0.00000 -0.00001 0.00003 0.00003 0.00554 D17 -3.13742 -0.00000 0.00000 -0.00002 -0.00002 -3.13744 D18 3.11225 0.00000 0.00004 0.00004 0.00007 3.11232 D19 -0.03068 -0.00000 0.00004 -0.00001 0.00003 -0.03065 D20 1.78280 -0.00000 0.00004 0.00001 0.00005 1.78286 D21 -0.33365 -0.00000 0.00004 0.00002 0.00006 -0.33358 D22 -2.41048 0.00000 0.00003 0.00003 0.00006 -2.41042 D23 -1.32050 -0.00000 -0.00000 -0.00000 -0.00000 -1.32051 D24 2.84623 -0.00000 -0.00000 0.00001 0.00001 2.84624 D25 0.76940 0.00000 -0.00001 0.00002 0.00001 0.76941 D26 0.01012 -0.00000 0.00002 -0.00019 -0.00017 0.00995 D27 -3.08030 -0.00000 0.00003 -0.00010 -0.00007 -3.08037 D28 -0.00945 -0.00000 0.00004 -0.00004 -0.00001 -0.00946 D29 -3.14136 0.00000 -0.00003 0.00004 0.00002 -3.14135 D30 1.13969 -0.00000 0.00002 0.00009 0.00011 1.13980 D31 -0.97466 0.00000 0.00002 0.00012 0.00014 -0.97452 D32 -3.02305 -0.00000 0.00002 0.00007 0.00008 -3.02297 D33 -3.05177 -0.00000 0.00002 0.00007 0.00009 -3.05168 D34 1.11706 0.00000 0.00001 0.00010 0.00012 1.11718 D35 -0.93132 -0.00000 0.00001 0.00005 0.00006 -0.93126 D36 -0.96413 -0.00000 0.00001 0.00007 0.00008 -0.96405 D37 -3.07849 0.00000 0.00000 0.00010 0.00010 -3.07838 D38 1.15631 -0.00000 0.00000 0.00005 0.00005 1.15636 D39 -0.04394 0.00000 0.00007 -0.00001 0.00007 -0.04387 D40 -3.12978 0.00000 0.00008 0.00000 0.00009 -3.12969 D41 1.99955 0.00000 0.00006 -0.00004 0.00002 1.99957 D42 -1.08629 0.00000 0.00007 -0.00003 0.00004 -1.08625 D43 -2.18211 -0.00000 0.00010 -0.00006 0.00004 -2.18206 D44 1.01524 -0.00000 0.00011 -0.00005 0.00006 1.01530 D45 0.10734 0.00000 0.00010 0.00032 0.00043 0.10776 D46 -3.02705 0.00000 0.00011 0.00022 0.00033 -3.02672 D47 -1.94062 0.00000 0.00012 0.00036 0.00048 -1.94014 D48 1.20818 0.00000 0.00013 0.00026 0.00039 1.20856 D49 2.24328 0.00000 0.00009 0.00036 0.00044 2.24373 D50 -0.89111 0.00000 0.00010 0.00025 0.00035 -0.89076 D51 -3.11005 -0.00000 0.00004 -0.00002 0.00002 -3.11003 D52 -0.02950 0.00000 0.00006 0.00004 0.00010 -0.02941 D53 -0.02212 -0.00000 0.00003 -0.00003 -0.00000 -0.02213 D54 3.05842 0.00000 0.00005 0.00003 0.00008 3.05850 D55 0.05647 -0.00000 -0.00003 -0.00004 -0.00007 0.05639 D56 -3.12512 0.00000 -0.00007 0.00004 -0.00004 -3.12516 D57 -3.03032 -0.00000 -0.00003 -0.00003 -0.00005 -3.03038 D58 0.07128 0.00000 -0.00007 0.00005 -0.00002 0.07126 D59 3.14007 -0.00000 0.00003 -0.00002 0.00001 3.14008 D60 -0.05618 -0.00000 0.00001 0.00000 0.00001 -0.05616 D61 0.05717 -0.00000 0.00001 -0.00008 -0.00006 0.05711 D62 -3.13908 -0.00000 -0.00001 -0.00005 -0.00006 -3.13913 D63 -3.10981 0.00000 -0.00003 0.00004 0.00001 -3.10980 D64 0.08891 0.00000 -0.00004 -0.00000 -0.00004 0.08886 D65 0.08721 0.00000 -0.00001 0.00001 -0.00000 0.08721 D66 -2.99726 -0.00000 -0.00002 -0.00003 -0.00005 -2.99731 D67 -0.03823 0.00000 -0.00002 0.00000 -0.00002 -0.03825 D68 3.04349 0.00000 -0.00002 0.00005 0.00003 3.04352 D69 3.06005 0.00000 0.00002 0.00004 0.00007 3.06012 D70 -0.04068 -0.00000 0.00006 -0.00003 0.00003 -0.04065 D71 0.07959 -0.00000 0.00008 -0.00004 0.00004 0.07963 D72 -3.12001 -0.00000 0.00007 -0.00015 -0.00008 -3.12009 D73 -3.06910 0.00000 0.00007 0.00007 0.00014 -3.06896 D74 0.01449 -0.00000 0.00006 -0.00004 0.00002 0.01450 D75 0.00447 0.00000 -0.00008 0.00027 0.00019 0.00466 D76 3.13580 0.00000 -0.00001 0.00018 0.00016 3.13596 D77 -3.12923 0.00000 -0.00015 0.00005 -0.00010 -3.12933 D78 0.00210 -0.00000 -0.00008 -0.00004 -0.00012 0.00198 D79 -3.08316 -0.00000 -0.00109 -0.00002 -0.00111 -3.08427 D80 0.05865 -0.00000 -0.00107 -0.00002 -0.00109 0.05756 D81 0.06925 -0.00000 -0.00116 0.00008 -0.00109 0.06816 D82 -3.07213 -0.00000 -0.00114 0.00008 -0.00106 -3.07320 D83 -3.13890 -0.00000 -0.00002 -0.00000 -0.00002 -3.13891 D84 0.00776 -0.00000 -0.00010 0.00000 -0.00010 0.00766 D85 0.00249 -0.00000 -0.00004 -0.00000 -0.00004 0.00245 D86 -3.13404 -0.00000 -0.00012 -0.00000 -0.00012 -3.13417 D87 3.13916 -0.00000 0.00001 -0.00000 0.00001 3.13917 D88 -0.00123 0.00000 0.00001 -0.00000 0.00001 -0.00123 D89 -0.00223 0.00000 0.00003 -0.00000 0.00003 -0.00219 D90 3.14056 0.00000 0.00003 0.00000 0.00003 3.14059 D91 -0.00089 0.00000 0.00001 0.00000 0.00002 -0.00087 D92 -3.14084 -0.00000 -0.00002 0.00000 -0.00002 -3.14085 D93 3.13576 0.00000 0.00010 0.00000 0.00010 3.13585 D94 -0.00419 0.00000 0.00007 -0.00000 0.00007 -0.00412 D95 -0.00100 0.00000 0.00001 0.00000 0.00001 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13895 0.00000 0.00004 0.00000 0.00004 3.13900 D98 -0.00208 0.00000 0.00003 -0.00000 0.00003 -0.00205 D99 0.00126 -0.00000 -0.00001 -0.00000 -0.00002 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D103 0.00037 0.00000 -0.00001 0.00000 -0.00001 0.00037 D104 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D105 -3.14053 -0.00000 -0.00002 -0.00000 -0.00002 -3.14055 D106 -0.00015 -0.00000 -0.00001 -0.00000 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003122 0.000006 NO RMS Displacement 0.000568 0.000004 NO Predicted change in Energy=-1.287368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191468 5.350902 7.722817 2 9 0 -0.348338 7.425151 1.449959 3 9 0 2.944316 10.163249 4.810252 4 8 0 2.715556 5.927428 5.037755 5 1 0 1.768537 5.738704 4.987182 6 7 0 5.186383 6.077315 1.638089 7 7 0 4.918535 8.142713 2.523861 8 7 0 4.749320 7.192577 3.471233 9 7 0 1.876691 7.723158 8.747982 10 7 0 -0.093787 9.153665 15.952165 11 6 0 5.178271 7.423246 1.447076 12 6 0 4.908402 5.971446 2.924726 13 6 0 4.407973 7.546777 4.826356 14 6 0 2.905681 7.319949 5.131796 15 6 0 2.008084 8.102847 4.115358 16 6 0 1.191186 7.401511 3.222531 17 6 0 0.432536 8.113932 2.304960 18 6 0 0.411187 9.510701 2.291394 19 6 0 1.249709 10.194553 3.152101 20 6 0 2.041516 9.495413 4.021964 21 6 0 2.553422 7.841111 6.469335 22 6 0 2.198350 7.119235 7.593826 23 6 0 1.760824 5.499301 9.346541 24 6 0 1.637910 6.844206 9.729763 25 6 0 1.268869 7.317126 11.073433 26 6 0 1.078708 6.427131 12.139608 27 6 0 0.728157 6.895122 13.396353 28 6 0 0.563012 8.271415 13.604374 29 6 0 0.752966 9.170787 12.545290 30 6 0 1.102879 8.692267 11.293325 31 6 0 0.200889 8.758084 14.899250 32 1 0 5.375373 7.887854 0.490271 33 1 0 4.814278 5.059464 3.496018 34 1 0 1.169835 6.318940 3.183206 35 1 0 -0.305340 10.011313 1.640509 36 1 0 2.564982 8.918697 6.596549 37 1 0 1.608588 4.616540 9.952730 38 1 0 1.206727 5.359074 12.001504 39 1 0 0.583153 6.201576 14.217248 40 1 0 0.625089 10.235267 12.708968 41 1 0 1.251070 9.379908 10.468404 42 1 0 4.663367 8.594844 4.966985 43 1 0 4.988664 6.931500 5.517953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078267 0.000000 3 F 5.675253 5.443373 0.000000 4 O 2.795820 4.950040 4.248089 0.000000 5 H 2.795167 4.453898 4.581523 0.966963 0.000000 6 N 6.820638 5.699578 5.637759 4.205375 4.797161 7 N 6.500788 5.422924 3.634239 4.010021 4.665801 8 N 5.292480 5.488693 3.725037 2.861956 3.646494 9 N 2.603392 7.635489 4.753902 4.206438 4.253630 10 N 9.349095 14.607071 11.592738 11.722856 11.634477 11 C 7.252622 5.526610 4.879459 4.603847 5.195798 12 C 5.548737 5.649912 4.998405 3.045555 3.763860 13 C 4.257258 5.834152 2.998079 2.351862 3.203375 14 C 3.331762 4.914838 2.861684 1.408583 1.953035 15 C 4.540990 3.621649 2.367417 2.466532 2.531132 16 C 5.045606 2.347914 3.636140 2.791355 2.492440 17 C 6.330984 1.347297 4.096977 4.178654 3.823732 18 C 7.069207 2.373691 3.631419 5.068773 4.830904 19 C 6.726018 3.622241 2.371105 4.890067 4.846782 20 C 5.558397 4.075855 1.372024 3.770501 3.888319 21 C 2.811293 5.812690 2.880569 2.395389 2.689412 22 C 1.773045 6.657800 4.191750 2.867299 2.980804 23 C 1.686403 8.397229 6.612940 4.434010 4.365934 24 C 2.562073 8.534508 6.076540 4.900688 4.871475 25 C 3.992975 9.759010 7.080605 6.360312 6.307419 26 C 4.680230 10.830563 8.435552 7.305155 7.218518 27 C 6.059283 12.006502 9.450564 8.645944 8.551833 28 C 6.765647 12.217877 9.305173 9.138637 9.062225 29 C 6.317994 11.285675 8.100482 8.410363 8.362749 30 C 5.009818 10.030128 6.898182 7.026892 6.995289 31 C 8.189780 13.526337 10.549350 10.563392 10.479660 32 H 8.299584 5.822024 5.454328 5.621166 6.152261 33 H 4.982961 6.036176 5.592189 2.744986 3.458536 34 H 4.752778 2.555914 4.535941 2.445789 1.987322 35 H 8.059029 2.593529 4.542094 6.111072 5.810024 36 H 3.759940 6.099631 2.209901 3.376418 3.651950 37 H 2.418998 9.165968 7.680835 5.205842 5.093280 38 H 4.390552 10.863793 8.821191 7.147964 7.047018 39 H 6.744476 12.859568 10.476713 9.427905 9.317377 40 H 7.153480 11.645153 8.232480 9.042955 9.008470 41 H 4.965430 9.365443 5.957801 6.599719 6.600753 42 H 4.922200 6.233365 2.332294 3.303647 4.066692 43 H 3.896668 6.728734 3.889010 2.530963 3.474723 6 7 8 9 10 6 N 0.000000 7 N 2.263228 0.000000 8 N 2.189805 1.352370 0.000000 9 N 8.013329 6.940355 6.031384 0.000000 10 N 15.563961 14.368882 13.530530 7.604564 0.000000 11 C 1.359442 1.320818 2.081926 8.018329 15.530182 12 C 1.320574 2.207984 1.347270 6.794857 14.313021 13 C 3.595871 2.432550 1.441643 4.670936 12.109152 14 C 4.353358 3.395563 2.484492 3.781296 11.377157 15 C 4.510124 3.317405 2.959369 4.650014 12.067812 16 C 4.497282 3.864020 3.572929 5.577095 12.913744 17 C 5.214555 4.491429 4.565491 6.614440 13.696871 18 C 5.917554 4.716102 5.058173 6.857881 13.674763 19 C 5.894174 4.250297 4.621795 6.149372 12.912400 20 C 5.220770 3.514449 3.597021 5.050079 12.124604 21 C 5.777923 4.609934 3.772424 2.379939 9.932501 22 C 6.744237 5.843925 4.848567 1.341739 8.902507 23 C 8.455104 7.969174 6.805699 2.305914 7.773560 24 C 8.868764 8.023319 6.997960 1.339204 6.859348 25 C 10.291246 9.332569 8.361967 2.437628 5.388111 26 C 11.281723 10.495241 9.444577 3.717471 4.831596 27 C 12.601641 11.718654 10.712901 4.859231 3.508388 28 C 13.014669 11.906508 11.016788 5.060720 2.592657 29 C 12.173404 10.901282 10.110523 4.216389 3.510568 30 C 10.804469 9.579392 8.759608 2.831383 4.832152 31 C 14.418740 13.258399 12.399138 6.458908 1.162733 32 H 2.152035 2.099795 3.124337 8.969821 16.449442 33 H 2.150902 3.234560 2.134246 6.580867 14.000257 34 H 4.310269 4.220620 3.695796 5.782577 13.140727 35 H 6.755396 5.617905 6.070125 7.779015 14.338891 36 H 6.287409 4.767405 4.185501 2.555723 9.728917 37 H 9.168846 8.864409 7.649181 3.342809 7.712120 38 H 11.124473 10.552340 9.416859 4.077150 5.630096 39 H 13.395537 12.621365 11.567881 5.822485 3.490417 40 H 12.675106 11.249394 10.564232 4.854545 3.493562 41 H 10.216079 8.837235 8.122966 2.469023 5.650793 42 H 4.206310 2.497677 2.052076 4.777168 11.984030 43 H 3.977696 3.230564 2.077140 4.554579 11.817026 11 12 13 14 15 11 C 0.000000 12 C 2.089019 0.000000 13 C 3.468162 2.519582 0.000000 14 C 4.330415 3.271163 1.549717 0.000000 15 C 4.199008 3.791084 2.564020 1.565809 0.000000 16 C 4.364580 3.993929 3.597370 2.567380 1.398690 17 C 4.871859 5.000773 4.741645 3.838992 2.400003 18 C 5.272137 5.757810 5.124190 4.369185 2.803387 19 C 5.101064 5.592171 4.448425 3.863261 2.424507 20 C 4.556660 4.673469 3.169282 2.590589 1.396095 21 C 5.682211 4.648207 2.495069 1.478075 2.430454 22 C 6.837754 5.519266 3.567087 2.569473 3.619867 23 C 8.819413 7.167278 5.624200 4.731758 5.848493 24 C 9.026203 7.600418 5.675408 4.793212 5.765653 25 C 10.390449 9.025435 6.995190 6.162971 7.041208 26 C 11.494734 9.989407 8.113031 7.296875 8.249870 27 C 12.761961 11.312939 9.349361 8.557160 9.446359 28 C 13.031497 11.757005 9.610537 8.841831 9.599900 29 C 12.075080 10.957129 8.693585 7.938493 8.589504 30 C 10.731628 9.587404 7.352379 6.564891 7.258790 31 C 14.405454 13.164925 10.983170 10.236567 10.953887 32 H 1.081751 3.133249 4.455764 5.288256 4.952384 33 H 3.149304 1.080252 2.849843 3.380577 4.185748 34 H 4.505685 3.763568 3.833152 2.795028 2.180342 35 H 6.066754 6.719587 6.199909 5.453731 3.888322 36 H 5.965125 5.259295 2.900407 2.194896 2.670591 37 H 9.641908 7.881458 6.534719 5.677348 6.810936 38 H 11.464288 9.821675 8.155781 7.343321 8.388192 39 H 13.626624 12.094701 10.228766 9.444063 10.377546 40 H 12.468726 11.500362 9.147336 8.432895 8.961586 41 H 10.031739 9.049905 6.720053 5.954877 6.524198 42 H 3.745334 3.333629 1.087864 2.177609 2.831583 43 H 4.104851 2.766400 1.092737 2.153794 3.496168 16 17 18 19 20 16 C 0.000000 17 C 1.387455 0.000000 18 C 2.433947 1.396998 0.000000 19 C 2.794543 2.390482 1.382602 0.000000 20 C 2.397203 2.728627 2.377620 1.368363 0.000000 21 C 3.548334 4.681304 4.983161 4.271112 2.998064 22 C 4.494694 5.663887 6.085133 5.485109 4.292903 23 C 6.437887 7.627877 8.227269 7.789591 6.663244 24 C 6.546314 7.628423 7.996523 7.391966 6.306407 25 C 7.851740 8.844234 9.092393 8.427779 7.420589 26 C 8.970861 9.999157 10.341244 9.746692 8.731409 27 C 10.196935 11.162074 11.413231 10.775109 9.816599 28 C 10.437146 11.301265 11.381670 10.649884 9.772755 29 C 9.499274 10.299707 10.265220 9.461863 8.626287 30 C 8.173835 9.031862 9.065486 8.279973 7.375553 31 C 11.796896 12.612880 12.632051 11.881035 11.056533 32 H 5.020875 5.270279 5.524565 5.424694 5.115828 33 H 4.322820 5.472482 6.375879 6.260477 5.257611 34 H 1.083495 2.130005 3.399737 3.876561 3.399017 35 H 3.399037 2.141497 1.089805 2.176388 3.383077 36 H 3.946285 4.859291 4.850120 3.901535 2.689816 37 H 7.295606 8.491363 9.169659 8.802930 7.691867 38 H 9.013443 10.109974 10.590332 10.084426 9.026585 39 H 11.076704 12.065753 12.377637 11.782430 10.812956 40 H 9.916811 10.619817 10.444932 9.577344 8.832763 41 H 7.511347 8.301477 8.221071 7.361518 6.495748 42 H 4.064875 5.021712 5.106723 4.184010 2.928856 43 H 4.462143 5.699103 6.165733 5.497687 4.182980 21 22 23 24 25 21 C 0.000000 22 C 1.382628 0.000000 23 C 3.793494 2.426443 0.000000 24 C 3.530209 2.225301 1.403829 0.000000 25 C 4.808571 3.607043 2.555125 1.471493 0.000000 26 C 6.027115 4.732520 3.021155 2.508787 1.401778 27 C 7.225653 5.990077 4.406325 3.778111 2.422069 28 C 7.419951 6.334710 5.220011 4.266725 2.795455 29 C 6.475099 5.551126 4.972683 3.758097 2.422515 30 C 5.108759 4.166627 3.797090 2.479176 1.402468 31 C 8.799927 7.748865 6.624624 5.696627 4.225378 32 H 6.611717 7.819510 9.859192 10.021280 11.366284 33 H 4.657214 5.279940 6.614050 7.220402 8.665113 34 H 3.876849 4.599117 6.245620 6.584254 7.953732 35 H 6.016632 7.076338 9.165708 8.901843 9.935634 36 H 1.085130 2.089747 4.461098 3.870401 4.928228 37 H 4.839898 3.489374 1.081623 2.238988 2.943560 38 H 6.211198 4.848619 2.715790 2.748152 2.167751 39 H 8.160894 6.879003 5.060029 4.654354 3.405618 40 H 6.955823 6.192696 5.918208 4.626096 3.406608 41 H 4.478457 3.777722 4.071553 2.669274 2.149755 42 H 2.697599 3.892817 6.098168 5.907807 7.102386 43 H 2.768199 3.482865 5.208477 5.382799 6.696935 26 27 28 29 30 26 C 0.000000 27 C 1.386113 0.000000 28 C 2.410988 1.401688 0.000000 29 C 2.792549 2.429727 1.402360 0.000000 30 C 2.418185 2.791572 2.410295 1.385221 0.000000 31 C 3.717463 2.450988 1.429924 2.452803 3.717609 32 H 12.502084 13.753148 13.974464 12.974438 11.645053 33 H 9.515075 10.866585 11.426669 10.737157 9.368550 34 H 8.957519 10.238918 10.619847 9.795684 8.450514 35 H 11.180028 12.205680 12.120864 10.988209 9.843770 36 H 6.256390 7.328446 7.316863 6.223702 4.924299 37 H 2.888157 4.222041 5.271228 5.309860 4.320241 38 H 1.084531 2.129337 3.386044 3.876952 3.409175 39 H 2.147798 1.084389 2.158762 3.411816 3.875949 40 H 3.877092 3.411700 2.159241 1.084556 2.147831 41 H 3.397282 3.875627 3.396541 2.145994 1.084115 42 H 8.306340 9.456700 9.566714 8.547143 7.260106 43 H 7.706391 8.956697 9.315148 8.505234 7.180149 31 32 33 34 35 31 C 0.000000 32 H 15.334643 0.000000 33 H 12.845110 4.165228 0.000000 34 H 12.006414 5.234495 3.868603 0.000000 35 H 13.327455 6.172733 7.360313 4.264935 0.000000 36 H 8.634210 6.800556 5.437490 4.511771 5.830514 37 H 6.603186 10.697116 7.222310 6.994078 10.092557 38 H 4.578418 12.501232 9.243781 8.870461 11.457743 39 H 2.673384 14.636899 11.582384 11.050251 13.171100 40 H 2.675697 13.318112 11.367352 10.313801 11.109754 41 H 4.595861 10.899507 8.942978 7.902546 8.986257 42 H 10.889915 4.587783 3.832157 4.535016 6.144907 43 H 10.689618 5.132421 2.761006 4.517713 7.248883 36 37 38 39 40 36 H 0.000000 37 H 5.539602 0.000000 38 H 6.612814 2.215925 0.000000 39 H 8.329793 4.663686 2.451158 0.000000 40 H 6.546618 6.335157 4.961458 4.306661 0.000000 41 H 4.114650 4.804520 4.303425 4.960014 2.478632 42 H 2.676486 7.072215 8.479565 10.389574 8.884648 43 H 3.314597 6.037483 7.668898 9.778499 9.036944 41 42 43 41 H 0.000000 42 H 6.521174 0.000000 43 H 6.668679 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): 0.3148361 0.0583613 0.0552147 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5219944751 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.001001 -0.000505 0.000257 Rot= 1.000000 0.000008 -0.000002 -0.000035 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3339 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2163. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2597 1775. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425759 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017040 0.000005826 -0.000000797 2 9 -0.000002884 -0.000003143 -0.000004472 3 9 -0.000009906 -0.000007308 -0.000007044 4 8 0.000009009 0.000000693 0.000000827 5 1 -0.000006840 0.000001322 0.000002240 6 7 -0.000006805 0.000001368 -0.000011913 7 7 -0.000005598 -0.000003079 -0.000003699 8 7 0.000005472 -0.000004072 -0.000005481 9 7 -0.000002261 0.000001838 0.000003041 10 7 0.000003552 -0.000000911 -0.000002882 11 6 0.000006175 0.000003142 0.000001388 12 6 -0.000000587 0.000005831 0.000012735 13 6 -0.000003706 -0.000000668 0.000005400 14 6 -0.000028169 0.000010504 -0.000001541 15 6 0.000011814 -0.000014306 0.000002814 16 6 0.000003406 0.000004456 -0.000000300 17 6 -0.000000882 0.000014567 0.000005330 18 6 -0.000001441 -0.000011172 -0.000002003 19 6 -0.000007627 -0.000002578 -0.000001253 20 6 0.000015695 0.000009228 0.000009912 21 6 0.000008715 -0.000007805 -0.000004971 22 6 0.000015450 -0.000006578 0.000002233 23 6 0.000017196 -0.000003810 -0.000007629 24 6 -0.000011258 0.000006255 0.000009276 25 6 0.000001766 0.000005372 -0.000004114 26 6 0.000002318 0.000001422 -0.000004360 27 6 0.000000256 0.000008064 0.000002112 28 6 0.000004162 -0.000005071 -0.000006536 29 6 -0.000000014 -0.000000890 0.000006803 30 6 0.000003427 -0.000009252 -0.000004936 31 6 -0.000001772 0.000003924 0.000009735 32 1 -0.000000946 -0.000000832 -0.000003193 33 1 -0.000001147 -0.000001612 0.000001123 34 1 -0.000003637 -0.000001865 0.000000052 35 1 -0.000002363 0.000000826 0.000000153 36 1 -0.000004486 0.000001909 0.000001995 37 1 0.000000621 -0.000002091 0.000001116 38 1 0.000001717 -0.000002143 -0.000000890 39 1 0.000001600 -0.000000276 0.000001510 40 1 0.000001136 0.000000453 0.000000919 41 1 0.000000860 0.000001356 -0.000000959 42 1 0.000001613 0.000002663 -0.000001645 43 1 0.000003412 -0.000001561 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028169 RMS 0.000006355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013607 RMS 0.000003167 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= -8.05D-09 DEPred=-1.29D-08 R= 6.25D-01 Trust test= 6.25D-01 RLast= 2.57D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00280 0.00369 0.00859 0.01140 Eigenvalues --- 0.01188 0.01503 0.01537 0.01712 0.01785 Eigenvalues --- 0.01807 0.01860 0.02019 0.02062 0.02064 Eigenvalues --- 0.02067 0.02127 0.02132 0.02168 0.02171 Eigenvalues --- 0.02177 0.02195 0.02200 0.02206 0.02261 Eigenvalues --- 0.02296 0.02300 0.02412 0.02450 0.02485 Eigenvalues --- 0.02524 0.02557 0.03695 0.04324 0.04549 Eigenvalues --- 0.05512 0.06083 0.06500 0.06975 0.07467 Eigenvalues --- 0.08052 0.08404 0.09536 0.12213 0.12973 Eigenvalues --- 0.15636 0.15870 0.15929 0.15976 0.15999 Eigenvalues --- 0.16003 0.16005 0.16009 0.16051 0.16095 Eigenvalues --- 0.16512 0.17984 0.19942 0.21345 0.22043 Eigenvalues --- 0.22390 0.22990 0.23565 0.23642 0.23828 Eigenvalues --- 0.23914 0.24041 0.24425 0.24908 0.24986 Eigenvalues --- 0.25022 0.25060 0.25420 0.25848 0.26612 Eigenvalues --- 0.27568 0.28447 0.31624 0.32594 0.34286 Eigenvalues --- 0.34553 0.34642 0.34957 0.35183 0.35316 Eigenvalues --- 0.35360 0.35392 0.35445 0.35524 0.35734 Eigenvalues --- 0.35824 0.35878 0.36514 0.37040 0.38881 Eigenvalues --- 0.40112 0.40908 0.41346 0.41734 0.42364 Eigenvalues --- 0.43164 0.44457 0.44787 0.45429 0.46256 Eigenvalues --- 0.46529 0.46633 0.46824 0.47651 0.49001 Eigenvalues --- 0.49546 0.50645 0.51476 0.52098 0.53697 Eigenvalues --- 0.53772 0.54506 0.55450 0.56786 0.58299 Eigenvalues --- 0.61060 0.66935 1.26764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.76798301D-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: 1.24820 -0.41519 0.16699 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039565 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35057 -0.00001 0.00000 0.00001 0.00001 3.35058 R2 3.18684 -0.00001 -0.00000 -0.00002 -0.00002 3.18682 R3 2.54602 0.00001 0.00000 0.00000 0.00000 2.54603 R4 2.59275 -0.00001 -0.00000 0.00001 0.00000 2.59275 R5 1.82730 0.00001 0.00000 -0.00000 -0.00000 1.82730 R6 2.66184 -0.00000 0.00000 0.00003 0.00003 2.66187 R7 2.56897 -0.00000 0.00000 0.00001 0.00001 2.56898 R8 2.49552 0.00001 0.00000 0.00000 0.00000 2.49553 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54597 -0.00001 -0.00000 -0.00000 -0.00000 2.54597 R12 2.72431 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53552 0.00000 0.00000 -0.00000 0.00000 2.53552 R14 2.53073 -0.00000 -0.00000 0.00000 -0.00000 2.53073 R15 2.19725 -0.00000 -0.00000 0.00000 0.00000 2.19725 R16 2.04421 0.00000 0.00000 0.00000 0.00000 2.04421 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92854 0.00001 0.00000 0.00002 0.00002 2.92856 R19 2.05576 0.00000 0.00000 0.00000 0.00000 2.05577 R20 2.06497 0.00000 0.00000 -0.00000 -0.00000 2.06497 R21 2.95895 -0.00001 -0.00001 -0.00005 -0.00007 2.95888 R22 2.79316 -0.00001 0.00000 0.00000 0.00000 2.79316 R23 2.64314 0.00000 -0.00000 -0.00001 -0.00001 2.64313 R24 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R25 2.62191 0.00000 0.00000 0.00000 0.00000 2.62191 R26 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R27 2.63994 -0.00001 -0.00000 -0.00001 -0.00001 2.63993 R28 2.61274 0.00000 0.00000 0.00001 0.00001 2.61275 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58583 0.00001 -0.00000 -0.00001 -0.00001 2.58582 R31 2.61279 -0.00000 -0.00000 -0.00001 -0.00001 2.61278 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65285 0.00001 0.00000 0.00001 0.00001 2.65286 R34 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R35 2.78072 -0.00001 -0.00000 -0.00001 -0.00001 2.78071 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65028 -0.00001 -0.00000 -0.00000 -0.00000 2.65028 R38 2.61937 0.00000 0.00000 0.00001 0.00001 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64881 -0.00001 -0.00000 -0.00000 -0.00000 2.64880 R41 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65008 -0.00000 -0.00000 0.00000 0.00000 2.65008 R43 2.70217 0.00001 0.00000 0.00000 0.00000 2.70217 R44 2.61769 0.00001 0.00000 0.00000 0.00000 2.61769 R45 2.04951 0.00000 -0.00000 -0.00000 -0.00000 2.04951 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55407 0.00000 -0.00000 -0.00000 -0.00000 1.55407 A2 1.90565 -0.00000 -0.00000 -0.00001 -0.00002 1.90563 A3 1.78750 -0.00000 -0.00000 -0.00000 -0.00001 1.78750 A4 1.78545 0.00000 -0.00000 0.00000 0.00000 1.78545 A5 1.91543 0.00000 0.00000 -0.00000 -0.00000 1.91543 A6 2.11238 0.00000 -0.00000 0.00000 0.00000 2.11239 A7 2.25485 -0.00000 -0.00000 0.00000 -0.00000 2.25485 A8 1.95837 -0.00000 -0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15127 -0.00000 -0.00000 -0.00001 -0.00001 2.15126 A11 2.12111 0.00000 0.00000 0.00001 0.00001 2.12112 A12 1.92560 -0.00000 -0.00000 0.00001 0.00000 1.92561 A13 2.21590 0.00000 0.00000 0.00001 0.00001 2.21591 A14 2.14168 -0.00000 -0.00000 -0.00001 -0.00001 2.14167 A15 1.95933 0.00000 -0.00000 0.00000 0.00000 1.95934 A16 1.87825 -0.00000 -0.00000 -0.00001 -0.00001 1.87824 A17 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A18 1.92103 0.00000 -0.00000 0.00001 0.00001 1.92104 A19 1.88388 0.00000 0.00000 -0.00000 0.00000 1.88388 A20 1.91334 -0.00000 -0.00000 -0.00001 -0.00001 1.91334 A21 1.83629 0.00000 0.00000 -0.00003 -0.00002 1.83627 A22 1.95366 -0.00000 -0.00001 0.00000 -0.00000 1.95366 A23 1.95716 -0.00000 0.00001 -0.00004 -0.00004 1.95712 A24 1.93326 -0.00000 -0.00001 0.00000 -0.00001 1.93325 A25 1.93668 -0.00001 -0.00001 -0.00004 -0.00005 1.93663 A26 1.84888 0.00001 0.00002 0.00010 0.00012 1.84899 A27 2.09262 0.00000 0.00000 0.00001 0.00001 2.09264 A28 2.12755 0.00000 -0.00000 0.00000 0.00000 2.12755 A29 2.06172 -0.00000 -0.00000 -0.00002 -0.00002 2.06170 A30 2.07605 0.00000 0.00000 0.00001 0.00001 2.07607 A31 2.13610 0.00000 -0.00000 -0.00003 -0.00003 2.13607 A32 2.06947 -0.00000 0.00000 0.00002 0.00002 2.06948 A33 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 A34 2.08993 -0.00000 0.00000 0.00000 0.00001 2.08994 A35 2.12724 0.00000 0.00000 -0.00000 -0.00000 2.12724 A36 2.07056 -0.00000 -0.00000 -0.00000 -0.00001 2.07055 A37 2.06591 0.00000 0.00000 -0.00000 -0.00000 2.06591 A38 2.14522 0.00000 0.00000 0.00001 0.00001 2.14523 A39 2.08744 0.00000 0.00000 0.00000 0.00000 2.08745 A40 2.05200 0.00000 -0.00000 -0.00001 -0.00001 2.05199 A41 2.09127 0.00000 0.00000 0.00000 0.00000 2.09128 A42 2.13923 -0.00000 -0.00000 0.00001 0.00001 2.13923 A43 2.23075 -0.00000 0.00001 -0.00002 -0.00001 2.23074 A44 2.04170 0.00001 -0.00000 0.00001 0.00001 2.04171 A45 2.01071 -0.00000 -0.00001 0.00001 0.00000 2.01071 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19061 -0.00000 0.00000 -0.00001 -0.00001 2.19060 A48 2.12487 0.00000 -0.00000 0.00002 0.00001 2.12489 A49 1.94927 0.00000 0.00000 0.00001 0.00001 1.94928 A50 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09871 A51 2.23518 -0.00000 -0.00000 -0.00001 -0.00001 2.23517 A52 1.99658 -0.00000 0.00000 -0.00001 -0.00001 1.99658 A53 2.09810 -0.00000 -0.00000 0.00000 0.00000 2.09811 A54 2.18845 0.00000 -0.00000 0.00000 0.00000 2.18846 A55 2.12291 -0.00000 -0.00000 -0.00000 -0.00001 2.12291 A56 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A57 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A58 2.10546 -0.00000 -0.00000 -0.00000 -0.00000 2.10545 A59 2.10877 -0.00000 -0.00000 0.00000 -0.00000 2.10877 A60 2.06895 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08963 0.00000 -0.00000 -0.00000 -0.00000 2.08963 A62 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 -0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09633 A65 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08890 0.00000 -0.00000 -0.00000 -0.00000 2.08890 A68 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A71 2.07881 0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09802 -0.00000 -0.00000 -0.00000 -0.00000 2.09802 A73 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A74 3.14135 0.00000 0.00000 0.00000 0.00000 3.14136 D1 -0.00617 -0.00001 0.00009 -0.00027 -0.00018 -0.00635 D2 3.08186 -0.00000 0.00006 -0.00014 -0.00009 3.08177 D3 0.00086 0.00001 -0.00009 0.00026 0.00017 0.00103 D4 3.13552 0.00000 -0.00004 0.00008 0.00004 3.13556 D5 -2.88458 -0.00000 0.00003 -0.00022 -0.00019 -2.88477 D6 -0.78365 -0.00001 0.00002 -0.00024 -0.00022 -0.78387 D7 1.29159 0.00000 0.00004 -0.00013 -0.00010 1.29150 D8 0.00237 -0.00000 0.00004 -0.00012 -0.00008 0.00229 D9 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13651 D10 -0.00463 0.00000 -0.00003 0.00009 0.00006 -0.00457 D11 3.13842 0.00000 -0.00001 0.00003 0.00002 3.13844 D12 -0.00370 -0.00000 0.00001 -0.00004 -0.00002 -0.00373 D13 -3.11382 -0.00000 0.00002 -0.00003 -0.00002 -3.11384 D14 0.00080 0.00000 -0.00003 0.00010 0.00007 0.00087 D15 -3.13348 -0.00000 0.00001 -0.00002 -0.00001 -3.13349 D16 0.00554 -0.00000 0.00001 -0.00003 -0.00002 0.00551 D17 -3.13744 0.00000 -0.00001 0.00002 0.00002 -3.13742 D18 3.11232 -0.00000 0.00001 -0.00004 -0.00003 3.11229 D19 -0.03065 0.00000 -0.00001 0.00002 0.00001 -0.03064 D20 1.78286 0.00000 -0.00000 0.00003 0.00003 1.78289 D21 -0.33358 -0.00000 0.00000 0.00002 0.00002 -0.33356 D22 -2.41042 0.00000 0.00000 0.00003 0.00004 -2.41038 D23 -1.32051 0.00000 0.00000 0.00004 0.00004 -1.32047 D24 2.84624 -0.00000 0.00000 0.00003 0.00003 2.84627 D25 0.76941 0.00000 0.00000 0.00004 0.00004 0.76945 D26 0.00995 0.00000 -0.00006 0.00020 0.00014 0.01010 D27 -3.08037 0.00000 -0.00003 0.00008 0.00005 -3.08032 D28 -0.00946 0.00000 -0.00001 0.00000 -0.00001 -0.00947 D29 -3.14135 -0.00000 0.00002 -0.00007 -0.00006 -3.14140 D30 1.13980 0.00000 0.00002 -0.00006 -0.00004 1.13976 D31 -0.97452 0.00000 0.00002 -0.00004 -0.00002 -0.97454 D32 -3.02297 -0.00000 0.00002 -0.00015 -0.00013 -3.02310 D33 -3.05168 0.00000 0.00001 -0.00006 -0.00005 -3.05172 D34 1.11718 0.00000 0.00002 -0.00004 -0.00002 1.11716 D35 -0.93126 -0.00000 0.00001 -0.00015 -0.00013 -0.93140 D36 -0.96405 0.00000 0.00001 -0.00006 -0.00005 -0.96410 D37 -3.07838 0.00000 0.00002 -0.00005 -0.00002 -3.07840 D38 1.15636 -0.00000 0.00001 -0.00015 -0.00013 1.15623 D39 -0.04387 -0.00000 -0.00000 -0.00006 -0.00007 -0.04394 D40 -3.12969 -0.00000 -0.00000 -0.00007 -0.00008 -3.12977 D41 1.99957 0.00000 -0.00001 -0.00009 -0.00011 1.99947 D42 -1.08625 -0.00000 -0.00001 -0.00010 -0.00011 -1.08636 D43 -2.18206 -0.00000 -0.00002 -0.00008 -0.00010 -2.18216 D44 1.01530 -0.00000 -0.00002 -0.00009 -0.00010 1.01520 D45 0.10776 -0.00000 0.00006 0.00013 0.00019 0.10796 D46 -3.02672 -0.00000 0.00004 0.00008 0.00012 -3.02660 D47 -1.94014 -0.00000 0.00006 0.00022 0.00028 -1.93986 D48 1.20856 -0.00000 0.00004 0.00017 0.00021 1.20877 D49 2.24373 0.00000 0.00007 0.00018 0.00024 2.24397 D50 -0.89076 0.00000 0.00004 0.00012 0.00017 -0.89059 D51 -3.11003 -0.00000 -0.00001 -0.00002 -0.00003 -3.11006 D52 -0.02941 -0.00000 -0.00000 0.00004 0.00004 -0.02937 D53 -0.02213 -0.00000 -0.00001 -0.00001 -0.00002 -0.02215 D54 3.05850 0.00000 -0.00000 0.00005 0.00005 3.05854 D55 0.05639 -0.00000 -0.00001 -0.00002 -0.00003 0.05636 D56 -3.12516 0.00000 0.00002 0.00004 0.00006 -3.12510 D57 -3.03038 -0.00000 -0.00001 -0.00003 -0.00004 -3.03041 D58 0.07126 0.00000 0.00002 0.00003 0.00005 0.07131 D59 3.14008 -0.00000 -0.00001 0.00000 -0.00001 3.14007 D60 -0.05616 -0.00000 -0.00000 0.00000 -0.00000 -0.05617 D61 0.05711 -0.00000 -0.00002 -0.00006 -0.00007 0.05704 D62 -3.13913 -0.00000 -0.00001 -0.00006 -0.00007 -3.13920 D63 -3.10980 0.00000 0.00001 -0.00000 0.00001 -3.10979 D64 0.08886 0.00000 0.00000 -0.00002 -0.00001 0.08885 D65 0.08721 -0.00000 0.00001 -0.00000 0.00001 0.08722 D66 -2.99731 0.00000 -0.00000 -0.00001 -0.00002 -2.99733 D67 -0.03825 0.00000 0.00000 0.00002 0.00002 -0.03823 D68 3.04352 0.00000 0.00001 0.00003 0.00004 3.04356 D69 3.06012 0.00000 0.00001 0.00003 0.00004 3.06016 D70 -0.04065 -0.00000 -0.00002 -0.00003 -0.00005 -0.04069 D71 0.07963 -0.00001 -0.00000 -0.00025 -0.00026 0.07938 D72 -3.12009 -0.00000 -0.00003 -0.00012 -0.00015 -3.12024 D73 -3.06896 -0.00001 0.00002 -0.00020 -0.00018 -3.06914 D74 0.01450 -0.00000 -0.00001 -0.00006 -0.00008 0.01443 D75 0.00466 -0.00001 0.00008 -0.00021 -0.00013 0.00452 D76 3.13596 -0.00000 0.00005 -0.00013 -0.00008 3.13588 D77 -3.12933 -0.00000 0.00003 -0.00001 0.00002 -3.12931 D78 0.00198 0.00000 -0.00001 0.00007 0.00007 0.00204 D79 -3.08427 0.00000 0.00008 0.00010 0.00018 -3.08409 D80 0.05756 0.00000 0.00008 0.00008 0.00017 0.05772 D81 0.06816 -0.00000 0.00012 0.00001 0.00013 0.06829 D82 -3.07320 -0.00000 0.00012 -0.00000 0.00012 -3.07308 D83 -3.13891 -0.00000 0.00000 -0.00001 -0.00001 -3.13892 D84 0.00766 -0.00000 0.00001 -0.00000 0.00001 0.00766 D85 0.00245 0.00000 0.00000 0.00000 0.00001 0.00245 D86 -3.13417 0.00000 0.00001 0.00001 0.00002 -3.13415 D87 3.13917 0.00000 -0.00000 0.00001 0.00001 3.13918 D88 -0.00123 0.00000 -0.00000 0.00001 0.00001 -0.00122 D89 -0.00219 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D91 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D92 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D93 3.13585 -0.00000 -0.00001 -0.00001 -0.00001 3.13584 D94 -0.00412 0.00000 -0.00001 -0.00000 -0.00001 -0.00413 D95 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D97 3.13900 -0.00000 -0.00000 -0.00000 -0.00001 3.13899 D98 -0.00205 -0.00000 -0.00000 0.00000 -0.00000 -0.00205 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 D103 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001626 0.000006 NO RMS Displacement 0.000396 0.000004 NO Predicted change in Energy=-7.350807D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.191080 5.351017 7.722679 2 9 0 -0.347880 7.425204 1.449219 3 9 0 2.943956 10.163391 4.810243 4 8 0 2.715172 5.927570 5.037740 5 1 0 1.768147 5.738875 4.987193 6 7 0 5.186527 6.077058 1.638529 7 7 0 4.918706 8.142553 2.524088 8 7 0 4.749252 7.192509 3.471511 9 7 0 1.876393 7.723242 8.747962 10 7 0 -0.093222 9.153426 15.952446 11 6 0 5.178608 7.422980 1.447417 12 6 0 4.908341 5.971323 2.925135 13 6 0 4.407684 7.546845 4.826546 14 6 0 2.905321 7.320107 5.131752 15 6 0 2.007957 8.102958 4.115125 16 6 0 1.191270 7.401615 3.222118 17 6 0 0.432783 8.114015 2.304392 18 6 0 0.411382 9.510778 2.290836 19 6 0 1.249705 10.194649 3.151726 20 6 0 2.041375 9.495529 4.021725 21 6 0 2.552962 7.841265 6.469268 22 6 0 2.198005 7.119361 7.593770 23 6 0 1.760783 5.499363 9.346489 24 6 0 1.637785 6.844254 9.729753 25 6 0 1.268892 7.317115 11.073478 26 6 0 1.079126 6.427091 12.139698 27 6 0 0.728711 6.895024 13.396506 28 6 0 0.563314 8.271283 13.604540 29 6 0 0.752876 9.170684 12.545410 30 6 0 1.102655 8.692221 11.293383 31 6 0 0.201334 8.757892 14.899480 32 1 0 5.375912 7.887487 0.490605 33 1 0 4.814031 5.059403 3.496495 34 1 0 1.169933 6.319043 3.182835 35 1 0 -0.305018 10.011367 1.639793 36 1 0 2.564408 8.918853 6.596472 37 1 0 1.608670 4.616580 9.952680 38 1 0 1.207360 5.359060 12.001582 39 1 0 0.584014 6.201458 14.217437 40 1 0 0.624804 10.235139 12.709099 41 1 0 1.250543 9.379885 10.468426 42 1 0 4.663108 8.594916 4.967118 43 1 0 4.988236 6.931611 5.518298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078479 0.000000 3 F 5.675213 5.443375 0.000000 4 O 2.795708 4.950018 4.248091 0.000000 5 H 2.795029 4.454048 4.581504 0.966963 0.000000 6 N 6.820316 5.699385 5.637997 4.205303 4.797212 7 N 6.500612 5.422809 3.634546 4.010007 4.665895 8 N 5.292236 5.488586 3.725243 2.861927 3.646551 9 N 2.603398 7.635959 4.753909 4.206393 4.253565 10 N 9.349087 14.608053 11.592807 11.722800 11.634459 11 C 7.252397 5.526488 4.879766 4.603823 5.195909 12 C 5.548397 5.649774 4.998587 3.045489 3.763899 13 C 4.257062 5.834083 2.998178 2.351862 3.203393 14 C 3.331719 4.914816 2.861665 1.408600 1.953038 15 C 4.541052 3.621654 2.367418 2.466513 2.531186 16 C 5.045753 2.347916 3.636132 2.791338 2.492586 17 C 6.331160 1.347300 4.096977 4.178640 3.823861 18 C 7.069360 2.373692 3.631425 5.068758 4.830985 19 C 6.726110 3.622242 2.371106 4.890052 4.846819 20 C 5.558457 4.075852 1.372025 3.770494 3.888346 21 C 2.811286 5.812821 2.880540 2.395373 2.689335 22 C 1.773050 6.658121 4.191727 2.867249 2.980732 23 C 1.686393 8.397750 6.612910 4.433908 4.365877 24 C 2.562077 8.535082 6.076539 4.900619 4.871420 25 C 3.992973 9.759714 7.080624 6.360244 6.307374 26 C 4.680218 10.831386 8.435546 7.305065 7.218498 27 C 6.059274 12.007406 9.450579 8.645864 8.551821 28 C 6.765638 12.218754 9.305223 9.138574 9.062195 29 C 6.317992 11.286444 8.100562 8.410321 8.362699 30 C 5.009815 10.030800 6.898249 7.026848 6.995225 31 C 8.189772 13.527277 10.549413 10.563334 10.479637 32 H 8.299381 5.821893 5.454670 5.621143 6.152383 33 H 4.982523 6.036032 5.592299 2.744879 3.458508 34 H 4.752893 2.555929 4.535926 2.445749 1.987502 35 H 8.059210 2.593529 4.542104 6.111055 5.810103 36 H 3.759943 6.099723 2.209874 3.376411 3.651859 37 H 2.418988 9.166532 7.680804 5.205735 5.093234 38 H 4.390534 10.864626 8.821151 7.147853 7.047013 39 H 6.744464 12.860536 10.476714 9.427815 9.317379 40 H 7.153478 11.645890 8.232590 9.042928 9.008410 41 H 4.965432 9.365994 5.957899 6.599695 6.600666 42 H 4.922084 6.233285 2.332425 3.303661 4.066715 43 H 3.896364 6.728683 3.889064 2.530979 3.474718 6 7 8 9 10 6 N 0.000000 7 N 2.263230 0.000000 8 N 2.189809 1.352371 0.000000 9 N 8.013173 6.940324 6.031246 0.000000 10 N 15.563676 14.368789 13.530281 7.604565 0.000000 11 C 1.359446 1.320816 2.081927 8.018275 15.530051 12 C 1.320576 2.207982 1.347268 6.794648 14.312661 13 C 3.595876 2.432555 1.441646 4.670766 12.108878 14 C 4.353353 3.395592 2.484505 3.781294 11.377159 15 C 4.510111 3.317442 2.959367 4.650234 12.068165 16 C 4.497141 3.863937 3.572836 5.577436 12.914334 17 C 5.214465 4.491390 4.565441 6.614855 13.697680 18 C 5.917596 4.716186 5.058210 6.858282 13.675596 19 C 5.894310 4.250482 4.621898 6.149671 12.913018 20 C 5.220876 3.514612 3.597115 5.050301 12.125001 21 C 5.777900 4.609985 3.772416 2.379942 9.932509 22 C 6.744076 5.843869 4.848426 1.341740 8.902506 23 C 8.454709 7.968945 6.805370 2.305913 7.773557 24 C 8.868488 8.023194 6.997721 1.339204 6.859342 25 C 10.290961 9.332447 8.361719 2.437626 5.388109 26 C 11.281304 10.495006 9.444213 3.717461 4.831599 27 C 12.601239 11.718441 10.712552 4.859226 3.508388 28 C 13.014382 11.906402 11.016538 5.060718 2.592659 29 C 12.173242 10.901288 10.110382 4.216395 3.510567 30 C 10.804319 9.579401 8.759480 2.831389 4.832153 31 C 14.418455 13.258302 12.398890 6.458908 1.162733 32 H 2.152034 2.099798 3.124340 8.969814 16.449394 33 H 2.150910 3.234555 2.134236 6.580552 13.999746 34 H 4.310043 4.220478 3.695647 5.782863 13.141243 35 H 6.755432 5.617983 6.070157 7.779470 14.339908 36 H 6.287488 4.767564 4.185593 2.555731 9.728940 37 H 9.168378 8.864130 7.648805 3.342808 7.712108 38 H 11.123946 10.552005 9.416403 4.077132 5.630102 39 H 13.395056 12.621086 11.567468 5.822476 3.490419 40 H 12.675034 11.249487 10.564171 4.854556 3.493560 41 H 10.216052 8.837359 8.122955 2.469039 5.650793 42 H 4.206314 2.497671 2.052073 4.777068 11.983824 43 H 3.977711 3.230559 2.077141 4.554226 11.816477 11 12 13 14 15 11 C 0.000000 12 C 2.089019 0.000000 13 C 3.468166 2.519582 0.000000 14 C 4.330443 3.271157 1.549728 0.000000 15 C 4.199054 3.791064 2.563995 1.565774 0.000000 16 C 4.364502 3.993813 3.597304 2.567356 1.398686 17 C 4.871836 5.000706 4.741601 3.838971 2.400010 18 C 5.272257 5.757839 5.124186 4.369162 2.803398 19 C 5.101283 5.592266 4.448451 3.863232 2.424512 20 C 4.556836 4.673546 3.169310 2.590565 1.396100 21 C 5.682249 4.648158 2.495037 1.478077 2.430535 22 C 6.837677 5.519064 3.566925 2.569460 3.620021 23 C 8.819136 7.166844 5.623892 4.731710 5.848673 24 C 9.026042 7.600091 5.675158 4.793193 5.765884 25 C 10.390291 9.025090 6.994924 6.162956 7.041481 26 C 11.494451 9.988933 8.112666 7.296833 8.250153 27 C 12.761702 11.312477 9.349007 8.557130 9.446672 28 C 13.031354 11.756648 9.610264 8.841825 9.600225 29 C 12.075057 10.956892 8.693407 7.938512 8.589818 30 C 10.731608 9.587185 7.352217 6.564907 7.259077 31 C 14.405320 13.164567 10.982897 10.236566 10.954229 32 H 1.081751 3.133248 4.455770 5.288288 4.952443 33 H 3.149307 1.080253 2.849829 3.380536 4.185688 34 H 4.505533 3.763378 3.833056 2.794991 2.180322 35 H 6.066870 6.719611 6.199905 5.453709 3.888335 36 H 5.965269 5.259341 2.900467 2.194907 2.670656 37 H 9.641567 7.880961 6.534385 5.677297 6.811116 38 H 11.463899 9.821101 8.155343 7.343251 8.388453 39 H 13.626291 12.094166 10.228361 9.444020 10.377862 40 H 12.468795 11.500208 9.147226 8.432933 8.961903 41 H 10.031838 9.049808 6.719999 5.954920 6.524466 42 H 3.745326 3.333628 1.087866 2.177626 2.831561 43 H 4.104845 2.766411 1.092737 2.153806 3.496142 16 17 18 19 20 16 C 0.000000 17 C 1.387457 0.000000 18 C 2.433943 1.396993 0.000000 19 C 2.794532 2.390476 1.382605 0.000000 20 C 2.397191 2.728623 2.377622 1.368360 0.000000 21 C 3.548448 4.681425 4.983266 4.271180 2.998129 22 C 4.494944 5.664173 6.085393 5.485291 4.293042 23 C 6.438232 7.628310 8.227672 7.789865 6.663422 24 C 6.546705 7.628913 7.996994 7.392307 6.306642 25 C 7.852199 8.844829 9.092981 8.428210 7.420879 26 C 8.971372 9.999836 10.341910 9.747165 8.731708 27 C 10.197489 11.162818 11.413973 10.775643 9.816936 28 C 10.437688 11.301995 11.382413 10.650436 9.773115 29 C 9.499767 10.300362 10.265894 9.462380 8.626642 30 C 8.174279 9.032442 9.066077 8.280428 7.375873 31 C 11.797468 12.613659 12.632849 11.881628 11.056917 32 H 5.020803 5.270262 5.524714 5.424956 5.116029 33 H 4.322689 5.472394 6.375867 6.260515 5.257633 34 H 1.083495 2.130018 3.399741 3.876552 3.399002 35 H 3.399035 2.141492 1.089805 2.176396 3.383083 36 H 3.946364 4.859376 4.850196 3.901586 2.689877 37 H 7.295965 8.491823 9.170089 8.803220 7.692048 38 H 9.013950 10.110650 10.590984 10.084873 9.026853 39 H 11.077283 12.066540 12.378418 11.782983 10.813295 40 H 9.917286 10.620450 10.445596 9.577866 8.833129 41 H 7.511728 8.301964 8.221576 7.361925 6.496056 42 H 4.064806 5.021655 5.106708 4.184031 2.928883 43 H 4.462095 5.699072 6.165728 5.497699 4.182989 21 22 23 24 25 21 C 0.000000 22 C 1.382622 0.000000 23 C 3.793475 2.426434 0.000000 24 C 3.530205 2.225299 1.403835 0.000000 25 C 4.808568 3.607039 2.555127 1.471488 0.000000 26 C 6.027094 4.732504 3.021151 2.508776 1.401777 27 C 7.225641 5.990067 4.406323 3.778104 2.422068 28 C 7.419954 6.334705 5.220006 4.266716 2.795451 29 C 6.475119 5.551131 4.972682 3.758093 2.422514 30 C 5.108778 4.166632 3.797088 2.479171 1.402466 31 C 8.799934 7.748863 6.624621 5.696620 4.225377 32 H 6.611777 7.819467 9.858955 10.021168 11.366185 33 H 4.657098 5.279648 6.613495 7.219954 8.664638 34 H 3.876928 4.599325 6.245927 6.584593 7.954131 35 H 6.016746 7.076628 9.166182 8.902391 9.936328 36 H 1.085131 2.089743 4.461090 3.870406 4.928237 37 H 4.839880 3.489367 1.081624 2.238989 2.943557 38 H 6.211158 4.848592 2.715784 2.748140 2.167750 39 H 8.160873 6.878988 5.060025 4.654345 3.405617 40 H 6.955855 6.192707 5.918207 4.626093 3.406606 41 H 4.478495 3.777738 4.071553 2.669273 2.149755 42 H 2.697621 3.892723 6.097936 5.907630 7.102191 43 H 2.768099 3.482560 5.207959 5.382333 6.696429 26 27 28 29 30 26 C 0.000000 27 C 1.386116 0.000000 28 C 2.410988 1.401686 0.000000 29 C 2.792551 2.429728 1.402360 0.000000 30 C 2.418185 2.791573 2.410295 1.385223 0.000000 31 C 3.717465 2.450987 1.429926 2.452803 3.717610 32 H 12.501860 13.752954 13.974394 12.974490 11.645100 33 H 9.514465 10.865982 11.426169 10.736781 9.368199 34 H 8.957975 10.239409 10.620318 9.796101 8.450887 35 H 11.180828 12.206576 12.121760 10.989012 9.844466 36 H 6.256381 7.328447 7.316880 6.223739 4.924334 37 H 2.888151 4.222034 5.271214 5.309848 4.320230 38 H 1.084532 2.129343 3.386046 3.876955 3.409175 39 H 2.147800 1.084389 2.158760 3.411817 3.875949 40 H 3.877093 3.411699 2.159242 1.084555 2.147833 41 H 3.397282 3.875628 3.396541 2.145996 1.084116 42 H 8.306040 9.456410 9.566509 8.547042 7.260022 43 H 7.705753 8.956062 9.314610 8.504824 7.179770 31 32 33 34 35 31 C 0.000000 32 H 15.334587 0.000000 33 H 12.844605 4.165231 0.000000 34 H 12.006912 5.234347 3.868401 0.000000 35 H 13.328425 6.172882 7.360296 4.264941 0.000000 36 H 8.634233 6.800727 5.437464 4.511817 5.830597 37 H 6.603173 10.696813 7.221686 6.994402 10.093068 38 H 4.578423 12.500895 9.243072 8.870923 11.458531 39 H 2.673384 14.636629 11.581707 11.050772 13.172051 40 H 2.675697 13.318262 11.367055 10.314198 11.110544 41 H 4.595863 10.899672 8.942753 7.902853 8.986841 42 H 10.889711 4.587779 3.832148 4.534924 6.144893 43 H 10.689075 5.132416 2.761014 4.517639 7.248879 36 37 38 39 40 36 H 0.000000 37 H 5.539596 0.000000 38 H 6.612785 2.215926 0.000000 39 H 8.329785 4.663680 2.451164 0.000000 40 H 6.546670 6.335143 4.961461 4.306661 0.000000 41 H 4.114708 4.804511 4.303425 4.960015 2.478634 42 H 2.676615 7.071956 8.479188 10.389227 8.884622 43 H 3.314594 6.036934 7.668175 9.777797 9.036618 41 42 43 41 H 0.000000 42 H 6.521209 0.000000 43 H 6.668446 1.782159 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148452 0.0583599 0.0552132 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5169069483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000395 0.000223 -0.000163 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3051. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2487 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3051. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3350 2680. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 7 cycles NFock= 7 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 0.000000196 0.000006270 0.000003029 2 9 -0.000003157 -0.000002435 -0.000003686 3 9 -0.000007684 -0.000007026 -0.000008382 4 8 0.000009264 0.000006827 0.000000522 5 1 -0.000008471 0.000000841 -0.000001072 6 7 0.000003040 0.000004139 -0.000006249 7 7 0.000000396 -0.000001284 -0.000000660 8 7 0.000004583 -0.000001798 -0.000005574 9 7 0.000001049 0.000001928 0.000006819 10 7 0.000003610 -0.000001203 -0.000003505 11 6 -0.000004953 -0.000000918 -0.000002499 12 6 -0.000006218 0.000003189 0.000010359 13 6 -0.000001843 0.000000178 0.000002643 14 6 -0.000019777 -0.000003749 0.000002227 15 6 0.000006297 -0.000002618 -0.000002863 16 6 0.000002509 -0.000000365 0.000001017 17 6 -0.000000843 0.000013216 0.000006780 18 6 -0.000000497 -0.000009890 -0.000003273 19 6 -0.000008207 -0.000002679 -0.000004888 20 6 0.000013300 0.000005372 0.000017283 21 6 0.000005741 -0.000001944 -0.000004577 22 6 0.000002495 -0.000008503 -0.000004005 23 6 0.000001440 -0.000004420 -0.000004832 24 6 -0.000001531 0.000005689 0.000005491 25 6 0.000002197 0.000003502 -0.000003357 26 6 0.000001015 0.000002336 -0.000000739 27 6 0.000001413 0.000005314 -0.000000852 28 6 0.000003513 -0.000003134 -0.000004866 29 6 0.000000380 -0.000002464 0.000004824 30 6 0.000002424 -0.000005894 -0.000003208 31 6 -0.000001511 0.000003919 0.000009411 32 1 -0.000000691 -0.000000236 -0.000002526 33 1 -0.000000957 -0.000002108 -0.000000379 34 1 -0.000002706 -0.000001356 -0.000001920 35 1 -0.000001587 0.000001442 0.000000454 36 1 -0.000002176 0.000001228 0.000002108 37 1 -0.000000049 -0.000001229 0.000000825 38 1 0.000001564 -0.000001970 -0.000000695 39 1 0.000001552 -0.000000324 0.000001797 40 1 0.000001142 0.000000894 0.000000966 41 1 0.000001014 0.000000986 -0.000000709 42 1 -0.000000442 0.000002268 -0.000001022 43 1 0.000003164 -0.000001991 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019777 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012787 RMS 0.000002426 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= -9.14D-09 DEPred=-7.35D-09 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.46D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00286 0.00327 0.00720 0.01142 Eigenvalues --- 0.01195 0.01517 0.01535 0.01707 0.01785 Eigenvalues --- 0.01808 0.01865 0.02015 0.02055 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02155 0.02169 Eigenvalues --- 0.02171 0.02180 0.02199 0.02206 0.02232 Eigenvalues --- 0.02295 0.02311 0.02420 0.02442 0.02476 Eigenvalues --- 0.02518 0.02580 0.03692 0.04485 0.04780 Eigenvalues --- 0.05515 0.06117 0.06492 0.07068 0.07407 Eigenvalues --- 0.08095 0.08404 0.09471 0.12179 0.13106 Eigenvalues --- 0.15717 0.15843 0.15923 0.15980 0.15998 Eigenvalues --- 0.16004 0.16005 0.16009 0.16093 0.16184 Eigenvalues --- 0.16497 0.17598 0.19209 0.22030 0.22222 Eigenvalues --- 0.22412 0.22999 0.23631 0.23646 0.23830 Eigenvalues --- 0.23925 0.24032 0.24577 0.24863 0.25011 Eigenvalues --- 0.25017 0.25071 0.25374 0.25843 0.26666 Eigenvalues --- 0.27428 0.28150 0.31638 0.32590 0.34283 Eigenvalues --- 0.34457 0.34673 0.34958 0.35186 0.35318 Eigenvalues --- 0.35361 0.35419 0.35446 0.35524 0.35727 Eigenvalues --- 0.35821 0.35881 0.36511 0.36928 0.38894 Eigenvalues --- 0.39884 0.41118 0.41632 0.41909 0.42365 Eigenvalues --- 0.43158 0.44535 0.44930 0.45422 0.46280 Eigenvalues --- 0.46489 0.46642 0.46770 0.47744 0.49010 Eigenvalues --- 0.49094 0.50626 0.51528 0.52097 0.53143 Eigenvalues --- 0.53810 0.54431 0.55487 0.56653 0.59802 Eigenvalues --- 0.60802 0.65193 1.26983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.27450923D-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: 1.73911 -0.85376 0.11465 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00038052 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35058 -0.00001 0.00000 -0.00001 -0.00001 3.35057 R2 3.18682 -0.00000 -0.00001 -0.00000 -0.00001 3.18681 R3 2.54603 0.00000 0.00000 0.00001 0.00001 2.54604 R4 2.59275 -0.00001 -0.00000 -0.00001 -0.00002 2.59274 R5 1.82730 0.00001 0.00000 0.00001 0.00001 1.82730 R6 2.66187 -0.00001 0.00002 -0.00001 0.00001 2.66188 R7 2.56898 -0.00000 0.00000 -0.00000 0.00000 2.56898 R8 2.49553 0.00001 0.00000 0.00001 0.00001 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55562 R10 2.49598 0.00000 -0.00000 0.00000 -0.00000 2.49598 R11 2.54597 -0.00000 -0.00000 -0.00000 -0.00001 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00001 2.72432 R13 2.53552 0.00001 0.00000 0.00001 0.00001 2.53553 R14 2.53073 -0.00000 -0.00000 -0.00000 -0.00000 2.53073 R15 2.19725 -0.00000 -0.00000 -0.00000 -0.00000 2.19725 R16 2.04421 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R18 2.92856 0.00001 0.00002 0.00001 0.00003 2.92859 R19 2.05577 0.00000 0.00000 0.00000 0.00001 2.05577 R20 2.06497 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95888 -0.00001 -0.00004 -0.00001 -0.00005 2.95884 R22 2.79316 -0.00000 -0.00000 0.00000 -0.00000 2.79316 R23 2.64313 0.00000 -0.00001 0.00000 -0.00000 2.64313 R24 2.63825 -0.00000 0.00001 -0.00000 0.00000 2.63825 R25 2.62191 0.00000 0.00000 0.00000 0.00001 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63993 -0.00001 -0.00001 -0.00001 -0.00002 2.63992 R28 2.61275 -0.00000 0.00000 0.00000 0.00000 2.61275 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05944 R30 2.58582 0.00001 -0.00000 0.00001 0.00000 2.58583 R31 2.61278 0.00000 -0.00001 0.00000 -0.00001 2.61277 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65286 0.00001 0.00001 0.00000 0.00001 2.65287 R34 2.04397 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78071 -0.00000 -0.00001 -0.00000 -0.00001 2.78070 R36 2.64897 -0.00000 -0.00000 0.00000 -0.00000 2.64897 R37 2.65028 -0.00000 -0.00000 -0.00000 -0.00001 2.65027 R38 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64880 -0.00000 -0.00000 -0.00000 -0.00001 2.64880 R41 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R42 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R43 2.70217 0.00001 0.00000 0.00000 0.00001 2.70218 R44 2.61769 0.00000 0.00000 0.00000 0.00001 2.61770 R45 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55407 0.00000 -0.00000 0.00001 0.00000 1.55407 A2 1.90563 -0.00000 -0.00001 -0.00001 -0.00003 1.90561 A3 1.78750 0.00000 -0.00000 0.00001 0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00001 0.00001 1.78545 A5 1.91543 0.00000 -0.00000 -0.00000 -0.00000 1.91543 A6 2.11239 0.00000 0.00000 0.00000 0.00001 2.11239 A7 2.25485 -0.00000 -0.00000 -0.00000 -0.00001 2.25484 A8 1.95837 0.00000 -0.00000 0.00001 0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00001 -0.00001 2.01077 A10 2.15126 0.00000 -0.00001 0.00000 -0.00000 2.15126 A11 2.12112 0.00000 0.00000 0.00001 0.00001 2.12113 A12 1.92561 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21591 -0.00000 0.00000 -0.00000 0.00000 2.21591 A14 2.14167 0.00000 -0.00001 0.00001 -0.00000 2.14167 A15 1.95934 0.00000 0.00000 0.00000 0.00001 1.95934 A16 1.87824 -0.00000 -0.00000 -0.00001 -0.00001 1.87822 A17 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A18 1.92104 -0.00000 0.00001 -0.00001 -0.00001 1.92103 A19 1.88388 0.00000 0.00000 0.00001 0.00002 1.88390 A20 1.91334 0.00000 -0.00000 0.00000 -0.00000 1.91334 A21 1.83627 0.00000 -0.00001 0.00001 -0.00001 1.83626 A22 1.95366 -0.00000 -0.00000 -0.00000 -0.00000 1.95365 A23 1.95712 0.00000 -0.00003 0.00001 -0.00002 1.95710 A24 1.93325 -0.00000 -0.00001 -0.00002 -0.00003 1.93322 A25 1.93663 -0.00001 -0.00003 -0.00003 -0.00007 1.93657 A26 1.84899 0.00001 0.00008 0.00004 0.00012 1.84911 A27 2.09264 0.00000 0.00001 0.00000 0.00001 2.09265 A28 2.12755 -0.00000 0.00000 -0.00001 -0.00000 2.12755 A29 2.06170 -0.00000 -0.00001 0.00000 -0.00001 2.06169 A30 2.07607 0.00000 0.00001 0.00000 0.00001 2.07608 A31 2.13607 0.00000 -0.00001 0.00001 -0.00001 2.13607 A32 2.06948 -0.00000 0.00001 -0.00001 -0.00000 2.06948 A33 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12724 0.00000 -0.00000 0.00000 0.00000 2.12724 A36 2.07055 -0.00000 -0.00001 -0.00001 -0.00001 2.07054 A37 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 A38 2.14523 -0.00000 0.00000 -0.00000 0.00000 2.14523 A39 2.08745 0.00000 0.00001 0.00001 0.00002 2.08746 A40 2.05199 0.00000 -0.00000 0.00000 -0.00000 2.05199 A41 2.09128 0.00000 0.00000 0.00001 0.00001 2.09129 A42 2.13923 -0.00000 -0.00000 -0.00001 -0.00001 2.13922 A43 2.23074 0.00000 -0.00001 0.00001 -0.00000 2.23074 A44 2.04171 0.00000 0.00001 0.00000 0.00001 2.04173 A45 2.01071 -0.00000 -0.00000 -0.00001 -0.00001 2.01070 A46 1.96644 -0.00000 0.00000 -0.00001 -0.00000 1.96643 A47 2.19060 0.00000 -0.00001 0.00001 0.00001 2.19061 A48 2.12489 -0.00000 0.00001 -0.00001 -0.00000 2.12489 A49 1.94928 -0.00000 0.00001 -0.00000 0.00000 1.94928 A50 2.09871 0.00000 0.00000 0.00000 0.00001 2.09872 A51 2.23517 0.00000 -0.00001 -0.00000 -0.00001 2.23516 A52 1.99658 -0.00000 -0.00000 -0.00000 -0.00001 1.99657 A53 2.09811 -0.00000 0.00000 0.00000 0.00000 2.09811 A54 2.18846 0.00000 -0.00000 0.00000 0.00000 2.18846 A55 2.12291 -0.00000 -0.00001 -0.00000 -0.00001 2.12290 A56 2.08057 0.00000 0.00000 0.00000 0.00000 2.08057 A57 2.07971 -0.00000 0.00000 -0.00000 0.00000 2.07971 A58 2.10545 0.00000 -0.00000 0.00000 -0.00000 2.10545 A59 2.10877 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 0.00000 0.00001 0.00000 0.00001 2.06896 A61 2.08963 0.00000 -0.00000 0.00000 -0.00000 2.08962 A62 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A63 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A64 2.09633 -0.00000 0.00000 -0.00000 0.00000 2.09633 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08890 0.00000 -0.00000 0.00000 0.00000 2.08890 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 0.00000 0.00000 -0.00000 0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09802 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14147 0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14136 0.00000 0.00000 0.00001 0.00001 3.14137 D1 -0.00635 0.00000 -0.00016 0.00017 0.00000 -0.00635 D2 3.08177 0.00000 -0.00008 0.00011 0.00003 3.08180 D3 0.00103 -0.00000 0.00015 -0.00016 -0.00001 0.00102 D4 3.13556 -0.00000 0.00002 -0.00007 -0.00005 3.13551 D5 -2.88477 -0.00000 -0.00010 0.00004 -0.00006 -2.88484 D6 -0.78387 -0.00000 -0.00012 0.00001 -0.00011 -0.78398 D7 1.29150 0.00000 -0.00004 0.00007 0.00003 1.29153 D8 0.00229 0.00000 -0.00007 0.00009 0.00002 0.00231 D9 3.13651 -0.00000 -0.00000 0.00000 0.00000 3.13651 D10 -0.00457 -0.00000 0.00005 -0.00008 -0.00002 -0.00459 D11 3.13844 -0.00000 0.00002 -0.00002 -0.00001 3.13843 D12 -0.00373 0.00000 -0.00002 0.00001 -0.00001 -0.00374 D13 -3.11384 0.00000 -0.00001 0.00003 0.00001 -3.11382 D14 0.00087 -0.00000 0.00006 -0.00006 -0.00000 0.00087 D15 -3.13349 0.00000 -0.00001 0.00002 0.00001 -3.13348 D16 0.00551 0.00000 -0.00002 0.00005 0.00002 0.00554 D17 -3.13742 0.00000 0.00001 -0.00001 0.00001 -3.13742 D18 3.11229 0.00000 -0.00003 0.00003 -0.00001 3.11229 D19 -0.03064 -0.00000 0.00000 -0.00003 -0.00002 -0.03067 D20 1.78289 -0.00000 0.00002 -0.00002 -0.00000 1.78288 D21 -0.33356 -0.00000 0.00001 -0.00000 0.00001 -0.33355 D22 -2.41038 0.00000 0.00002 0.00000 0.00002 -2.41036 D23 -1.32047 -0.00000 0.00003 0.00000 0.00003 -1.32044 D24 2.84627 0.00000 0.00002 0.00002 0.00004 2.84632 D25 0.76945 0.00000 0.00003 0.00002 0.00005 0.76951 D26 0.01010 -0.00000 0.00012 -0.00012 0.00001 0.01010 D27 -3.08032 -0.00000 0.00004 -0.00006 -0.00002 -3.08034 D28 -0.00947 0.00000 -0.00001 -0.00001 -0.00001 -0.00948 D29 -3.14140 0.00000 -0.00004 0.00004 -0.00001 -3.14141 D30 1.13976 -0.00000 -0.00004 0.00009 0.00004 1.13980 D31 -0.97454 0.00000 -0.00003 0.00009 0.00006 -0.97448 D32 -3.02310 -0.00000 -0.00011 0.00008 -0.00002 -3.02312 D33 -3.05172 -0.00000 -0.00004 0.00007 0.00003 -3.05170 D34 1.11716 0.00000 -0.00003 0.00008 0.00005 1.11721 D35 -0.93140 -0.00000 -0.00011 0.00007 -0.00004 -0.93143 D36 -0.96410 -0.00000 -0.00004 0.00007 0.00003 -0.96407 D37 -3.07840 0.00000 -0.00003 0.00008 0.00005 -3.07835 D38 1.15623 -0.00000 -0.00010 0.00007 -0.00004 1.15619 D39 -0.04394 0.00000 -0.00006 -0.00007 -0.00012 -0.04407 D40 -3.12977 -0.00000 -0.00007 -0.00007 -0.00013 -3.12990 D41 1.99947 0.00000 -0.00008 -0.00007 -0.00015 1.99932 D42 -1.08636 0.00000 -0.00009 -0.00007 -0.00016 -1.08652 D43 -2.18216 -0.00000 -0.00008 -0.00010 -0.00018 -2.18234 D44 1.01520 -0.00000 -0.00008 -0.00010 -0.00018 1.01501 D45 0.10796 0.00000 0.00009 0.00009 0.00019 0.10815 D46 -3.02660 -0.00000 0.00005 0.00006 0.00011 -3.02650 D47 -1.93986 -0.00000 0.00015 0.00010 0.00025 -1.93960 D48 1.20877 -0.00000 0.00011 0.00006 0.00017 1.20894 D49 2.24397 0.00000 0.00013 0.00012 0.00025 2.24422 D50 -0.89059 0.00000 0.00008 0.00009 0.00017 -0.89042 D51 -3.11006 -0.00000 -0.00003 -0.00000 -0.00003 -3.11009 D52 -0.02937 -0.00000 0.00002 0.00000 0.00002 -0.02935 D53 -0.02215 -0.00000 -0.00002 0.00000 -0.00002 -0.02217 D54 3.05854 -0.00000 0.00003 0.00000 0.00003 3.05857 D55 0.05636 0.00000 -0.00001 0.00008 0.00007 0.05643 D56 -3.12510 -0.00000 0.00005 -0.00003 0.00002 -3.12508 D57 -3.03041 0.00000 -0.00002 0.00008 0.00006 -3.03036 D58 0.07131 -0.00000 0.00004 -0.00003 0.00001 0.07132 D59 3.14007 -0.00000 -0.00001 -0.00001 -0.00002 3.14006 D60 -0.05617 0.00000 -0.00000 0.00003 0.00003 -0.05614 D61 0.05704 -0.00000 -0.00005 -0.00001 -0.00006 0.05698 D62 -3.13920 0.00000 -0.00004 0.00003 -0.00001 -3.13922 D63 -3.10979 0.00000 0.00001 0.00000 0.00001 -3.10978 D64 0.08885 0.00000 -0.00001 0.00001 0.00001 0.08886 D65 0.08722 -0.00000 0.00000 -0.00004 -0.00003 0.08718 D66 -2.99733 -0.00000 -0.00001 -0.00003 -0.00004 -2.99736 D67 -0.03823 0.00000 0.00002 0.00001 0.00003 -0.03820 D68 3.04356 0.00000 0.00003 0.00000 0.00003 3.04360 D69 3.06016 -0.00000 0.00002 -0.00009 -0.00006 3.06010 D70 -0.04069 -0.00000 -0.00004 0.00002 -0.00002 -0.04071 D71 0.07938 -0.00000 -0.00019 0.00000 -0.00019 0.07918 D72 -3.12024 -0.00000 -0.00010 -0.00006 -0.00016 -3.12040 D73 -3.06914 -0.00000 -0.00015 0.00004 -0.00011 -3.06925 D74 0.01443 -0.00000 -0.00006 -0.00003 -0.00008 0.01434 D75 0.00452 0.00000 -0.00012 0.00014 0.00002 0.00454 D76 3.13588 0.00000 -0.00008 0.00009 0.00001 3.13589 D77 -3.12931 0.00000 0.00002 0.00003 0.00005 -3.12926 D78 0.00204 0.00000 0.00006 -0.00002 0.00005 0.00209 D79 -3.08409 -0.00000 0.00026 0.00006 0.00032 -3.08377 D80 0.05772 -0.00000 0.00025 0.00005 0.00030 0.05803 D81 0.06829 -0.00000 0.00022 0.00011 0.00032 0.06861 D82 -3.07308 -0.00000 0.00021 0.00010 0.00031 -3.07277 D83 -3.13892 0.00000 -0.00000 0.00000 -0.00000 -3.13892 D84 0.00766 0.00000 0.00002 0.00001 0.00002 0.00769 D85 0.00245 -0.00000 0.00001 0.00000 0.00001 0.00246 D86 -3.13415 -0.00000 0.00003 0.00001 0.00004 -3.13411 D87 3.13918 -0.00000 0.00000 -0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00001 -0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00001 -0.00000 -0.00001 -0.00221 D90 3.14059 -0.00000 -0.00001 -0.00000 -0.00001 3.14058 D91 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D92 -3.14085 0.00000 0.00000 0.00000 0.00001 -3.14084 D93 3.13584 0.00000 -0.00002 -0.00001 -0.00003 3.13581 D94 -0.00413 0.00000 -0.00001 -0.00000 -0.00002 -0.00415 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00001 -0.00000 -0.00001 3.13898 D98 -0.00205 -0.00000 -0.00001 -0.00000 -0.00001 -0.00206 D99 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 -0.00000 0.00000 -0.00000 -3.14090 D102 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14076 D105 -3.14055 0.00000 0.00000 0.00000 0.00001 -3.14054 D106 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001793 0.000006 NO RMS Displacement 0.000381 0.000004 NO Predicted change in Energy=-3.277449D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190765 5.351042 7.722651 2 9 0 -0.347310 7.425286 1.448409 3 9 0 2.943652 10.163420 4.810324 4 8 0 2.714773 5.927607 5.037719 5 1 0 1.767736 5.738976 4.987097 6 7 0 5.186608 6.077020 1.638798 7 7 0 4.918805 8.142513 2.524353 8 7 0 4.749158 7.192467 3.471741 9 7 0 1.876214 7.723256 8.747994 10 7 0 -0.092718 9.153343 15.952689 11 6 0 5.178806 7.422946 1.447703 12 6 0 4.908220 5.971282 2.925366 13 6 0 4.407410 7.546797 4.826737 14 6 0 2.904976 7.320142 5.131732 15 6 0 2.007856 8.102996 4.114931 16 6 0 1.191411 7.401678 3.221685 17 6 0 0.433104 8.114095 2.303819 18 6 0 0.411662 9.510848 2.290313 19 6 0 1.249748 10.194699 3.151452 20 6 0 2.041245 9.495574 4.021608 21 6 0 2.552562 7.841297 6.469234 22 6 0 2.197716 7.119384 7.593761 23 6 0 1.760606 5.499370 9.346492 24 6 0 1.637678 6.844263 9.729796 25 6 0 1.268921 7.317108 11.073558 26 6 0 1.079603 6.427092 12.139865 27 6 0 0.729308 6.895004 13.396716 28 6 0 0.563587 8.271228 13.604703 29 6 0 0.752708 9.170620 12.545488 30 6 0 1.102371 8.692179 11.293417 31 6 0 0.201729 8.757820 14.899689 32 1 0 5.376285 7.887449 0.490923 33 1 0 4.813759 5.059359 3.496700 34 1 0 1.170104 6.319106 3.182360 35 1 0 -0.304582 10.011449 1.639105 36 1 0 2.563934 8.918887 6.596439 37 1 0 1.608483 4.616584 9.952677 38 1 0 1.208121 5.359089 12.001783 39 1 0 0.584963 6.201447 14.217718 40 1 0 0.624387 10.235050 12.709145 41 1 0 1.249921 9.379839 10.468394 42 1 0 4.662869 8.594856 4.967352 43 1 0 4.987844 6.931529 5.518562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078873 0.000000 3 F 5.675163 5.443371 0.000000 4 O 2.795689 4.950004 4.248082 0.000000 5 H 2.795122 4.454141 4.581455 0.966967 0.000000 6 N 6.820219 5.698976 5.638094 4.205348 4.797298 7 N 6.500525 5.422549 3.634689 4.010059 4.665976 8 N 5.292112 5.488357 3.725348 2.861970 3.646617 9 N 2.603397 7.636544 4.753848 4.206386 4.253644 10 N 9.349081 14.609078 11.592760 11.722797 11.634578 11 C 7.252320 5.526116 4.879891 4.603879 5.196004 12 C 5.548261 5.649436 4.998662 3.045513 3.763953 13 C 4.256897 5.833972 2.998262 2.351873 3.203406 14 C 3.331714 4.914803 2.861648 1.408605 1.953028 15 C 4.541184 3.621662 2.367411 2.466493 2.531189 16 C 5.046039 2.347920 3.636116 2.791325 2.492671 17 C 6.331475 1.347305 4.096969 4.178630 3.823926 18 C 7.069618 2.373691 3.631430 5.068745 4.831004 19 C 6.726247 3.622237 2.371107 4.890028 4.846790 20 C 5.558527 4.075861 1.372017 3.770478 3.888316 21 C 2.811285 5.813004 2.880485 2.395361 2.689319 22 C 1.773047 6.658535 4.191670 2.867234 2.980790 23 C 1.686386 8.398344 6.612850 4.433887 4.365981 24 C 2.562078 8.535757 6.076477 4.900610 4.871527 25 C 3.992968 9.760502 7.080559 6.360233 6.307482 26 C 4.680207 10.832345 8.435460 7.305049 7.218665 27 C 6.059265 12.008429 9.450502 8.645853 8.551984 28 C 6.765629 12.219691 9.305171 9.138566 9.062307 29 C 6.317986 11.287223 8.100534 8.410317 8.362759 30 C 5.009808 10.031490 6.898214 7.026839 6.995270 31 C 8.189767 13.528268 10.549367 10.563331 10.479756 32 H 8.299325 5.821504 5.454812 5.621207 6.152490 33 H 4.982353 6.035706 5.592347 2.744874 3.458529 34 H 4.753224 2.555928 4.535911 2.445737 1.987659 35 H 8.059509 2.593536 4.542109 6.111043 5.810127 36 H 3.759938 6.099869 2.209808 3.376405 3.651814 37 H 2.418987 9.167143 7.680746 5.205716 5.093340 38 H 4.390516 10.865646 8.821040 7.147826 7.047220 39 H 6.744456 12.861655 10.476626 9.427803 9.317575 40 H 7.153474 11.646594 8.232587 9.042928 9.008438 41 H 4.965430 9.366513 5.957892 6.599692 6.600654 42 H 4.921921 6.233197 2.332543 3.303671 4.066723 43 H 3.896100 6.728581 3.889144 2.530991 3.474727 6 7 8 9 10 6 N 0.000000 7 N 2.263225 0.000000 8 N 2.189809 1.352373 0.000000 9 N 8.013082 6.940235 6.031119 0.000000 10 N 15.563500 14.368624 13.530072 7.604569 0.000000 11 C 1.359446 1.320815 2.081934 8.018201 15.529902 12 C 1.320582 2.207979 1.347264 6.794518 14.312444 13 C 3.595880 2.432566 1.441650 4.670584 12.108631 14 C 4.353365 3.395619 2.484527 3.781297 11.377167 15 C 4.510020 3.317398 2.959306 4.650464 12.068478 16 C 4.496872 3.863752 3.572654 5.577854 12.914944 17 C 5.214186 4.491209 4.565278 6.615339 13.698473 18 C 5.917412 4.716085 5.058116 6.858721 13.676357 19 C 5.894258 4.250494 4.621888 6.149941 12.913494 20 C 5.220881 3.514669 3.597144 5.050453 12.125248 21 C 5.777888 4.609981 3.772397 2.379943 9.932517 22 C 6.744003 5.843802 4.848323 1.341745 8.902514 23 C 8.454568 7.968815 6.805198 2.305913 7.773556 24 C 8.868360 8.023071 6.997557 1.339203 6.859338 25 C 10.290811 9.332302 8.361531 2.437624 5.388111 26 C 11.281066 10.494771 9.443929 3.717447 4.831606 27 C 12.601002 11.718210 10.712273 4.859219 3.508393 28 C 13.014214 11.906245 11.016335 5.060719 2.592663 29 C 12.173156 10.901217 10.110271 4.216407 3.510564 30 C 10.804246 9.579342 8.759384 2.831399 4.832155 31 C 14.418285 13.258144 12.398687 6.458914 1.162732 32 H 2.152034 2.099805 3.124350 8.969765 16.449276 33 H 2.150918 3.234553 2.134232 6.580396 13.999496 34 H 4.309698 4.220254 3.695419 5.783296 13.141877 35 H 6.755213 5.617861 6.070049 7.779974 14.340848 36 H 6.287514 4.767605 4.185626 2.555716 9.728936 37 H 9.168230 8.863996 7.648630 3.342806 7.712095 38 H 11.123635 10.551697 9.416041 4.077104 5.630116 39 H 13.394769 12.620805 11.567137 5.822466 3.490425 40 H 12.675001 11.249477 10.564122 4.854574 3.493553 41 H 10.216061 8.837391 8.122956 2.469065 5.650794 42 H 4.206313 2.497672 2.052070 4.776860 11.983537 43 H 3.977720 3.230563 2.077146 4.553933 11.816073 11 12 13 14 15 11 C 0.000000 12 C 2.089027 0.000000 13 C 3.468178 2.519578 0.000000 14 C 4.330466 3.271156 1.549742 0.000000 15 C 4.198988 3.790961 2.563959 1.565749 0.000000 16 C 4.364262 3.993558 3.597207 2.567339 1.398683 17 C 4.871582 5.000463 4.741524 3.838959 2.400019 18 C 5.272096 5.757678 5.124154 4.369150 2.803411 19 C 5.101262 5.592207 4.448460 3.863207 2.424508 20 C 4.556869 4.673535 3.169337 2.590542 1.396101 21 C 5.682249 4.648127 2.494993 1.478077 2.430625 22 C 6.837622 5.518957 3.566770 2.569457 3.620193 23 C 8.819019 7.166662 5.623675 4.731702 5.848866 24 C 9.025936 7.599922 5.674941 4.793193 5.766121 25 C 10.390163 9.024898 6.994687 6.162953 7.041743 26 C 11.494238 9.988646 8.112328 7.296811 8.250447 27 C 12.761492 11.312195 9.348680 8.557117 9.446982 28 C 13.031212 11.756438 9.610019 8.841827 9.600520 29 C 12.074997 10.956770 8.693260 7.938533 8.590083 30 C 10.731559 9.587078 7.352084 6.564925 7.259319 31 C 14.405177 13.164356 10.982655 10.236575 10.954538 32 H 1.081753 3.133256 4.455788 5.288318 4.952394 33 H 3.149316 1.080254 2.849819 3.380521 4.185574 34 H 4.505240 3.763048 3.832929 2.794978 2.180316 35 H 6.066674 6.719429 6.199869 5.453699 3.888351 36 H 5.965306 5.259356 2.900496 2.194917 2.670727 37 H 9.641445 7.880773 6.534172 5.677292 6.811303 38 H 11.463614 9.820737 8.154925 7.343205 8.388745 39 H 13.626031 12.093831 10.227981 9.443997 10.378190 40 H 12.468790 11.500142 9.147148 8.432969 8.962151 41 H 10.031871 9.049790 6.719976 5.954958 6.524668 42 H 3.745330 3.333624 1.087869 2.177637 2.831545 43 H 4.104857 2.766420 1.092740 2.153833 3.496119 16 17 18 19 20 16 C 0.000000 17 C 1.387460 0.000000 18 C 2.433939 1.396983 0.000000 19 C 2.794513 2.390461 1.382607 0.000000 20 C 2.397184 2.728626 2.377637 1.368362 0.000000 21 C 3.548601 4.681581 4.983397 4.271242 2.998158 22 C 4.495262 5.664520 6.085693 5.485464 4.293139 23 C 6.438635 7.628780 8.228079 7.790097 6.663543 24 C 6.547165 7.629456 7.997481 7.392600 6.306801 25 C 7.852711 8.845456 9.093558 8.428563 7.421065 26 C 8.971970 10.000586 10.342600 9.747583 8.731920 27 C 10.198113 11.163614 11.414716 10.776098 9.817169 28 C 10.438263 11.302729 11.383109 10.650869 9.773342 29 C 9.500259 10.300979 10.266484 9.462754 8.626845 30 C 8.174728 9.032994 9.066598 8.280754 7.376052 31 C 11.798066 12.614431 12.633586 11.882090 11.057159 32 H 5.020578 5.270009 5.524555 5.424953 5.116081 33 H 4.322442 5.472159 6.375703 6.260438 5.257601 34 H 1.083496 2.130021 3.399735 3.876534 3.398995 35 H 3.399038 2.141490 1.089806 2.176400 3.383098 36 H 3.946480 4.859497 4.850301 3.901630 2.689893 37 H 7.296366 8.492298 9.170498 8.803450 7.692166 38 H 9.014576 10.111440 10.591700 10.085298 9.027060 39 H 11.077954 12.067405 12.379223 11.783473 10.813542 40 H 9.917731 10.621009 10.446137 9.578215 8.833324 41 H 7.512079 8.302384 8.221974 7.362177 6.496203 42 H 4.064732 5.021599 5.106696 4.184063 2.928931 43 H 4.462016 5.699008 6.165705 5.497713 4.183018 21 22 23 24 25 21 C 0.000000 22 C 1.382618 0.000000 23 C 3.793472 2.426433 0.000000 24 C 3.530206 2.225305 1.403841 0.000000 25 C 4.808566 3.607041 2.555128 1.471483 0.000000 26 C 6.027075 4.732494 3.021153 2.508766 1.401777 27 C 7.225630 5.990063 4.406323 3.778097 2.422069 28 C 7.419958 6.334710 5.220001 4.266709 2.795449 29 C 6.475140 5.551146 4.972676 3.758089 2.422512 30 C 5.108796 4.166644 3.797081 2.479165 1.402462 31 C 8.799944 7.748873 6.624620 5.696617 4.225379 32 H 6.611788 7.819433 9.858862 10.021087 11.366085 33 H 4.657054 5.279516 6.613276 7.219755 8.664415 34 H 3.877086 4.599662 6.246374 6.585084 7.954670 35 H 6.016891 7.076967 9.166661 8.902961 9.937016 36 H 1.085132 2.089731 4.461079 3.870393 4.928220 37 H 4.839880 3.489368 1.081625 2.238991 2.943553 38 H 6.211117 4.848567 2.715785 2.748124 2.167749 39 H 8.160855 6.878982 5.060028 4.654338 3.405618 40 H 6.955889 6.192729 5.918200 4.626091 3.406605 41 H 4.478534 3.777762 4.071548 2.669275 2.149754 42 H 2.697572 3.892559 6.097707 5.907388 7.101921 43 H 2.768041 3.482320 5.207609 5.381981 6.696047 26 27 28 29 30 26 C 0.000000 27 C 1.386118 0.000000 28 C 2.410988 1.401683 0.000000 29 C 2.792550 2.429725 1.402358 0.000000 30 C 2.418183 2.791573 2.410297 1.385226 0.000000 31 C 3.717471 2.450990 1.429931 2.452804 3.717615 32 H 12.501678 13.752775 13.974282 12.974457 11.645077 33 H 9.514143 10.865664 11.425926 10.736628 9.368062 34 H 8.958612 10.240070 10.620917 9.796607 8.451350 35 H 11.181660 12.207480 12.122607 10.989724 9.845087 36 H 6.256345 7.328419 7.316872 6.223753 4.924345 37 H 2.888156 4.222032 5.271198 5.309827 4.320210 38 H 1.084534 2.129351 3.386049 3.876955 3.409172 39 H 2.147803 1.084390 2.158758 3.411814 3.875950 40 H 3.877092 3.411696 2.159240 1.084556 2.147837 41 H 3.397283 3.875630 3.396543 2.145999 1.084117 42 H 8.305656 9.456034 9.566226 8.546871 7.259871 43 H 7.705222 8.955544 9.314211 8.504563 7.179537 31 32 33 34 35 31 C 0.000000 32 H 15.334475 0.000000 33 H 12.844361 4.165240 0.000000 34 H 12.007534 5.234070 3.868074 0.000000 35 H 13.329330 6.172677 7.360114 4.264942 0.000000 36 H 8.634230 6.800772 5.437467 4.511934 5.830715 37 H 6.603160 10.696714 7.221461 6.994852 10.093555 38 H 4.578434 12.500644 9.242668 8.871601 11.459399 39 H 2.673386 14.636402 11.581334 11.051486 13.173037 40 H 2.675693 13.318284 11.366959 10.314652 11.111199 41 H 4.595867 10.899727 8.942707 7.903211 8.987311 42 H 10.889428 4.587788 3.832143 4.534825 6.144879 43 H 10.688676 5.132428 2.761023 4.517525 7.248853 36 37 38 39 40 36 H 0.000000 37 H 5.539588 0.000000 38 H 6.612726 2.215951 0.000000 39 H 8.329748 4.663685 2.451175 0.000000 40 H 6.546702 6.335118 4.961461 4.306657 0.000000 41 H 4.114748 4.804490 4.303424 4.960017 2.478637 42 H 2.676648 7.071732 8.478720 10.388792 8.884533 43 H 3.314626 6.036591 7.667531 9.777203 9.036453 41 42 43 41 H 0.000000 42 H 6.521187 0.000000 43 H 6.668368 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): 0.3148626 0.0583581 0.0552116 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5124701455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000312 0.000176 -0.000117 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2858. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3228 1011. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000978 0.000003593 -0.000000295 2 9 -0.000002354 -0.000000852 -0.000001235 3 9 -0.000006092 -0.000002972 -0.000004033 4 8 0.000005884 0.000006714 -0.000000327 5 1 -0.000006107 -0.000000108 -0.000001093 6 7 -0.000000495 0.000001882 -0.000002856 7 7 0.000000464 0.000002479 0.000001748 8 7 0.000000891 0.000000409 -0.000005349 9 7 -0.000000670 0.000002202 0.000006319 10 7 0.000002931 -0.000000822 -0.000002208 11 6 -0.000003787 -0.000004577 0.000001054 12 6 -0.000001570 0.000001019 0.000004043 13 6 -0.000000022 0.000002022 -0.000001037 14 6 -0.000009151 -0.000008969 0.000003005 15 6 -0.000000561 0.000003321 -0.000004428 16 6 0.000000294 -0.000003049 0.000002408 17 6 0.000000539 0.000006657 0.000004658 18 6 -0.000002017 -0.000004102 -0.000000805 19 6 -0.000005766 -0.000002789 -0.000003481 20 6 0.000010680 0.000001880 0.000008257 21 6 0.000002909 0.000001635 -0.000000680 22 6 0.000001388 -0.000007358 -0.000003142 23 6 0.000000206 -0.000002643 0.000000198 24 6 0.000000911 0.000003758 -0.000001066 25 6 0.000001902 0.000001031 -0.000001690 26 6 0.000000511 0.000002045 0.000001366 27 6 0.000002016 0.000001546 -0.000002250 28 6 0.000002265 -0.000000548 -0.000001724 29 6 0.000001126 -0.000002272 0.000001823 30 6 0.000001428 -0.000001530 -0.000000707 31 6 0.000000227 0.000002455 0.000005571 32 1 -0.000001248 0.000000050 -0.000001097 33 1 -0.000000642 -0.000001814 -0.000001314 34 1 -0.000001251 -0.000000903 -0.000001630 35 1 -0.000000619 0.000001298 0.000000301 36 1 -0.000000758 0.000000216 0.000001469 37 1 0.000000384 -0.000000375 0.000000503 38 1 0.000001363 -0.000001218 -0.000000317 39 1 0.000001609 -0.000000187 0.000001331 40 1 0.000001190 0.000000852 0.000000716 41 1 0.000000956 0.000000397 -0.000000248 42 1 -0.000001245 0.000001185 -0.000000756 43 1 0.000001302 -0.000001552 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010680 RMS 0.000002980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007277 RMS 0.000001442 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= -4.31D-09 DEPred=-3.28D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.83D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00058 0.00278 0.00330 0.00682 0.01136 Eigenvalues --- 0.01199 0.01511 0.01532 0.01695 0.01785 Eigenvalues --- 0.01807 0.01853 0.02003 0.02054 0.02063 Eigenvalues --- 0.02064 0.02127 0.02131 0.02134 0.02169 Eigenvalues --- 0.02172 0.02196 0.02201 0.02206 0.02217 Eigenvalues --- 0.02296 0.02322 0.02392 0.02464 0.02491 Eigenvalues --- 0.02516 0.02648 0.03671 0.04555 0.04769 Eigenvalues --- 0.05530 0.06279 0.06516 0.07071 0.07460 Eigenvalues --- 0.07891 0.08405 0.09460 0.12203 0.13064 Eigenvalues --- 0.15691 0.15728 0.15914 0.15980 0.15998 Eigenvalues --- 0.16004 0.16005 0.16013 0.16098 0.16185 Eigenvalues --- 0.16268 0.16823 0.19146 0.22002 0.22105 Eigenvalues --- 0.22425 0.23013 0.23629 0.23809 0.23847 Eigenvalues --- 0.23977 0.24052 0.24281 0.24887 0.25019 Eigenvalues --- 0.25046 0.25099 0.25396 0.25834 0.26407 Eigenvalues --- 0.27475 0.27968 0.31658 0.32772 0.34372 Eigenvalues --- 0.34590 0.34690 0.34958 0.35187 0.35318 Eigenvalues --- 0.35362 0.35434 0.35449 0.35525 0.35721 Eigenvalues --- 0.35818 0.35902 0.36508 0.36985 0.39035 Eigenvalues --- 0.40066 0.41160 0.41584 0.41750 0.42363 Eigenvalues --- 0.43243 0.44567 0.44702 0.45457 0.46168 Eigenvalues --- 0.46424 0.46572 0.46703 0.47083 0.48555 Eigenvalues --- 0.49020 0.50579 0.51562 0.51920 0.52124 Eigenvalues --- 0.53855 0.54444 0.55312 0.55991 0.57343 Eigenvalues --- 0.60282 0.66479 1.26704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.52550835D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11592 -0.11592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35057 -0.00000 -0.00000 -0.00001 -0.00001 3.35056 R2 3.18681 0.00000 -0.00000 -0.00000 -0.00000 3.18680 R3 2.54604 0.00000 0.00000 0.00001 0.00001 2.54604 R4 2.59274 -0.00001 -0.00000 -0.00002 -0.00002 2.59272 R5 1.82730 0.00001 0.00000 0.00001 0.00001 1.82731 R6 2.66188 -0.00001 0.00000 -0.00001 -0.00001 2.66187 R7 2.56898 -0.00000 0.00000 -0.00000 -0.00000 2.56898 R8 2.49554 0.00000 0.00000 0.00000 0.00001 2.49554 R9 2.55562 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 -0.00000 0.00000 0.00000 2.49598 R11 2.54596 -0.00000 -0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 -0.00000 0.00000 0.00000 0.00000 2.72433 R13 2.53553 0.00000 0.00000 0.00001 0.00001 2.53554 R14 2.53073 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R15 2.19725 -0.00000 -0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04138 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92859 0.00000 0.00000 0.00002 0.00002 2.92861 R19 2.05577 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95884 0.00000 -0.00001 -0.00001 -0.00002 2.95882 R22 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63825 -0.00000 0.00000 -0.00000 -0.00000 2.63825 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63992 -0.00000 -0.00000 -0.00001 -0.00001 2.63990 R28 2.61275 -0.00000 0.00000 -0.00000 -0.00000 2.61275 R29 2.05944 0.00000 0.00000 0.00000 0.00000 2.05944 R30 2.58583 0.00000 0.00000 0.00001 0.00001 2.58584 R31 2.61277 -0.00000 -0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65287 0.00000 0.00000 0.00001 0.00001 2.65288 R34 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 -0.00000 -0.00001 -0.00001 2.78069 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 -0.00000 -0.00000 -0.00000 2.65026 R38 2.61938 -0.00000 0.00000 0.00000 0.00000 2.61939 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64880 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R43 2.70218 0.00000 0.00000 0.00001 0.00001 2.70219 R44 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04869 A1 1.55407 0.00000 0.00000 0.00000 0.00000 1.55407 A2 1.90561 -0.00000 -0.00000 -0.00001 -0.00002 1.90559 A3 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 -0.00000 0.00000 -0.00001 -0.00001 1.78545 A5 1.91543 0.00000 -0.00000 0.00001 0.00001 1.91544 A6 2.11239 0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25484 -0.00000 -0.00000 -0.00001 -0.00001 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A9 2.01077 0.00000 -0.00000 0.00001 0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15125 A11 2.12113 -0.00000 0.00000 -0.00000 0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21591 -0.00000 0.00000 -0.00000 -0.00000 2.21591 A14 2.14167 0.00000 -0.00000 0.00001 0.00001 2.14167 A15 1.95934 0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87822 0.00000 -0.00000 -0.00000 -0.00000 1.87822 A17 1.90790 -0.00000 -0.00000 -0.00001 -0.00001 1.90789 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00001 1.92103 A19 1.88390 0.00000 0.00000 0.00001 0.00001 1.88391 A20 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91334 A21 1.83626 0.00000 -0.00000 0.00000 0.00000 1.83626 A22 1.95365 -0.00000 -0.00000 -0.00001 -0.00001 1.95364 A23 1.95710 0.00000 -0.00000 0.00000 -0.00000 1.95710 A24 1.93322 -0.00000 -0.00000 -0.00003 -0.00003 1.93320 A25 1.93657 -0.00000 -0.00001 -0.00003 -0.00004 1.93652 A26 1.84911 0.00000 0.00001 0.00006 0.00007 1.84919 A27 2.09265 -0.00000 0.00000 -0.00001 -0.00001 2.09264 A28 2.12755 0.00000 -0.00000 0.00000 0.00000 2.12755 A29 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06170 A30 2.07608 -0.00000 0.00000 0.00000 0.00000 2.07608 A31 2.13607 0.00000 -0.00000 0.00000 0.00000 2.13607 A32 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12724 0.00000 0.00000 0.00000 0.00001 2.12724 A36 2.07054 -0.00000 -0.00000 -0.00001 -0.00001 2.07053 A37 2.06592 0.00000 0.00000 0.00001 0.00001 2.06593 A38 2.14523 -0.00000 0.00000 -0.00000 -0.00000 2.14523 A39 2.08746 0.00000 0.00000 0.00002 0.00002 2.08748 A40 2.05199 0.00000 -0.00000 0.00001 0.00001 2.05200 A41 2.09129 0.00000 0.00000 0.00001 0.00001 2.09130 A42 2.13922 -0.00000 -0.00000 -0.00002 -0.00002 2.13920 A43 2.23074 0.00000 -0.00000 -0.00000 -0.00000 2.23074 A44 2.04173 0.00000 0.00000 0.00002 0.00002 2.04175 A45 2.01070 -0.00000 -0.00000 -0.00001 -0.00001 2.01069 A46 1.96643 0.00000 -0.00000 0.00000 0.00000 1.96644 A47 2.19061 0.00000 0.00000 0.00001 0.00001 2.19061 A48 2.12489 -0.00000 -0.00000 -0.00001 -0.00001 2.12488 A49 1.94928 -0.00000 0.00000 -0.00000 -0.00000 1.94928 A50 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A51 2.23516 0.00000 -0.00000 0.00000 0.00000 2.23516 A52 1.99657 0.00000 -0.00000 -0.00000 -0.00000 1.99657 A53 2.09811 -0.00000 0.00000 -0.00001 -0.00001 2.09810 A54 2.18846 0.00000 0.00000 0.00001 0.00001 2.18847 A55 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A56 2.08057 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 0.00000 -0.00000 0.00000 0.00000 2.10545 A59 2.10876 -0.00000 -0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08962 0.00000 -0.00000 0.00000 0.00000 2.08963 A62 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A63 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A64 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08890 0.00000 0.00000 0.00000 0.00000 2.08890 A68 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09801 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 -0.00000 0.00000 3.14137 D1 -0.00635 0.00000 0.00000 0.00001 0.00001 -0.00634 D2 3.08180 0.00000 0.00000 0.00003 0.00004 3.08184 D3 0.00102 -0.00000 -0.00000 -0.00000 -0.00001 0.00102 D4 3.13551 -0.00000 -0.00001 0.00000 -0.00000 3.13551 D5 -2.88484 0.00000 -0.00001 0.00001 0.00001 -2.88483 D6 -0.78398 -0.00000 -0.00001 -0.00002 -0.00003 -0.78401 D7 1.29153 0.00000 0.00000 0.00005 0.00006 1.29158 D8 0.00231 0.00000 0.00000 -0.00001 -0.00000 0.00230 D9 3.13651 -0.00000 0.00000 -0.00001 -0.00001 3.13650 D10 -0.00459 -0.00000 -0.00000 0.00002 0.00001 -0.00458 D11 3.13843 -0.00000 -0.00000 -0.00001 -0.00001 3.13843 D12 -0.00374 0.00000 -0.00000 0.00002 0.00002 -0.00372 D13 -3.11382 0.00000 0.00000 0.00004 0.00004 -3.11378 D14 0.00087 -0.00000 -0.00000 -0.00001 -0.00001 0.00086 D15 -3.13348 0.00000 0.00000 -0.00000 -0.00000 -3.13348 D16 0.00554 -0.00000 0.00000 -0.00002 -0.00002 0.00552 D17 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11229 -0.00000 -0.00000 -0.00004 -0.00004 3.11224 D19 -0.03067 -0.00000 -0.00000 -0.00002 -0.00002 -0.03069 D20 1.78288 -0.00000 -0.00000 0.00001 0.00001 1.78289 D21 -0.33355 0.00000 0.00000 0.00002 0.00002 -0.33353 D22 -2.41036 0.00000 0.00000 0.00002 0.00002 -2.41034 D23 -1.32044 -0.00000 0.00000 0.00003 0.00003 -1.32040 D24 2.84632 0.00000 0.00000 0.00004 0.00004 2.84636 D25 0.76951 0.00000 0.00001 0.00004 0.00004 0.76955 D26 0.01010 -0.00000 0.00000 -0.00001 -0.00000 0.01010 D27 -3.08034 -0.00000 -0.00000 -0.00003 -0.00004 -3.08037 D28 -0.00948 0.00000 -0.00000 0.00000 0.00000 -0.00948 D29 -3.14141 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D30 1.13980 -0.00000 0.00000 -0.00003 -0.00003 1.13977 D31 -0.97448 0.00000 0.00001 -0.00001 0.00000 -0.97448 D32 -3.02312 -0.00000 -0.00000 -0.00005 -0.00005 -3.02317 D33 -3.05170 -0.00000 0.00000 -0.00004 -0.00003 -3.05173 D34 1.11721 0.00000 0.00001 -0.00001 -0.00001 1.11720 D35 -0.93143 -0.00000 -0.00000 -0.00005 -0.00006 -0.93149 D36 -0.96407 -0.00000 0.00000 -0.00003 -0.00002 -0.96410 D37 -3.07835 0.00000 0.00001 -0.00000 0.00000 -3.07835 D38 1.15619 0.00000 -0.00000 -0.00004 -0.00005 1.15615 D39 -0.04407 0.00000 -0.00001 -0.00004 -0.00005 -0.04412 D40 -3.12990 0.00000 -0.00002 -0.00005 -0.00006 -3.12996 D41 1.99932 0.00000 -0.00002 -0.00006 -0.00008 1.99924 D42 -1.08652 0.00000 -0.00002 -0.00006 -0.00008 -1.08660 D43 -2.18234 -0.00000 -0.00002 -0.00007 -0.00010 -2.18243 D44 1.01501 -0.00000 -0.00002 -0.00008 -0.00010 1.01491 D45 0.10815 0.00000 0.00002 0.00006 0.00008 0.10822 D46 -3.02650 0.00000 0.00001 0.00003 0.00004 -3.02645 D47 -1.93960 -0.00000 0.00003 0.00007 0.00010 -1.93950 D48 1.20894 -0.00000 0.00002 0.00005 0.00007 1.20901 D49 2.24422 0.00000 0.00003 0.00009 0.00011 2.24434 D50 -0.89042 0.00000 0.00002 0.00006 0.00008 -0.89034 D51 -3.11009 -0.00000 -0.00000 -0.00003 -0.00003 -3.11012 D52 -0.02935 -0.00000 0.00000 -0.00002 -0.00002 -0.02937 D53 -0.02217 -0.00000 -0.00000 -0.00002 -0.00002 -0.02219 D54 3.05857 -0.00000 0.00000 -0.00001 -0.00001 3.05856 D55 0.05643 -0.00000 0.00001 -0.00001 -0.00001 0.05643 D56 -3.12508 0.00000 0.00000 0.00004 0.00004 -3.12504 D57 -3.03036 -0.00000 0.00001 -0.00002 -0.00001 -3.03037 D58 0.07132 0.00000 0.00000 0.00003 0.00003 0.07136 D59 3.14006 -0.00000 -0.00000 -0.00002 -0.00002 3.14003 D60 -0.05614 0.00000 0.00000 0.00001 0.00001 -0.05613 D61 0.05698 -0.00000 -0.00001 -0.00003 -0.00003 0.05694 D62 -3.13922 0.00000 -0.00000 0.00000 -0.00000 -3.13922 D63 -3.10978 0.00000 0.00000 0.00002 0.00002 -3.10976 D64 0.08886 0.00000 0.00000 0.00000 0.00000 0.08886 D65 0.08718 -0.00000 -0.00000 -0.00001 -0.00001 0.08717 D66 -2.99736 -0.00000 -0.00000 -0.00003 -0.00003 -2.99740 D67 -0.03820 0.00000 0.00000 0.00002 0.00002 -0.03818 D68 3.04360 0.00000 0.00000 0.00004 0.00005 3.04364 D69 3.06010 0.00000 -0.00001 0.00002 0.00001 3.06011 D70 -0.04071 -0.00000 -0.00000 -0.00003 -0.00003 -0.04075 D71 0.07918 -0.00000 -0.00002 -0.00008 -0.00010 0.07909 D72 -3.12040 -0.00000 -0.00002 -0.00005 -0.00006 -3.12047 D73 -3.06925 -0.00000 -0.00001 -0.00005 -0.00007 -3.06932 D74 0.01434 -0.00000 -0.00001 -0.00002 -0.00003 0.01431 D75 0.00454 0.00000 0.00000 0.00000 0.00000 0.00455 D76 3.13589 0.00000 0.00000 0.00001 0.00001 3.13590 D77 -3.12926 0.00000 0.00001 -0.00000 0.00000 -3.12926 D78 0.00209 0.00000 0.00001 0.00000 0.00001 0.00210 D79 -3.08377 -0.00000 0.00004 -0.00015 -0.00011 -3.08389 D80 0.05803 -0.00000 0.00004 -0.00014 -0.00011 0.05792 D81 0.06861 -0.00000 0.00004 -0.00015 -0.00012 0.06850 D82 -3.07277 -0.00000 0.00004 -0.00015 -0.00011 -3.07288 D83 -3.13892 0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D84 0.00769 0.00000 0.00000 -0.00001 -0.00001 0.00768 D85 0.00246 -0.00000 0.00000 -0.00001 -0.00000 0.00246 D86 -3.13411 -0.00000 0.00000 -0.00002 -0.00001 -3.13413 D87 3.13918 -0.00000 0.00000 -0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D90 3.14058 0.00000 -0.00000 0.00000 0.00000 3.14058 D91 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D92 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D93 3.13581 0.00000 -0.00000 0.00001 0.00001 3.13582 D94 -0.00415 0.00000 -0.00000 0.00001 0.00001 -0.00414 D95 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13898 -0.00000 -0.00000 0.00000 0.00000 3.13898 D98 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 -0.00000 0.00000 0.00000 -3.14090 D102 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000742 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-1.415240D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190693 5.351057 7.722642 2 9 0 -0.347011 7.425190 1.448016 3 9 0 2.943358 10.163481 4.810381 4 8 0 2.714647 5.927654 5.037704 5 1 0 1.767607 5.739025 4.987021 6 7 0 5.186647 6.077015 1.638961 7 7 0 4.918823 8.142536 2.524451 8 7 0 4.749125 7.192513 3.471853 9 7 0 1.876157 7.723259 8.748019 10 7 0 -0.092495 9.153316 15.952788 11 6 0 5.178859 7.422935 1.447832 12 6 0 4.908214 5.971312 2.925526 13 6 0 4.407281 7.546870 4.826819 14 6 0 2.904823 7.320188 5.131727 15 6 0 2.007792 8.103006 4.114835 16 6 0 1.191499 7.401654 3.221480 17 6 0 0.433236 8.114040 2.303551 18 6 0 0.411692 9.510785 2.290069 19 6 0 1.249635 10.194665 3.151323 20 6 0 2.041109 9.495587 4.021543 21 6 0 2.552385 7.841327 6.469228 22 6 0 2.197623 7.119394 7.593766 23 6 0 1.760583 5.499364 9.346495 24 6 0 1.637661 6.844256 9.729819 25 6 0 1.268954 7.317094 11.073593 26 6 0 1.079547 6.427065 12.139872 27 6 0 0.729302 6.894972 13.396740 28 6 0 0.563719 8.271203 13.604773 29 6 0 0.752927 9.170608 12.545587 30 6 0 1.102540 8.692173 11.293497 31 6 0 0.201910 8.757794 14.899778 32 1 0 5.376384 7.887409 0.491047 33 1 0 4.813724 5.059402 3.496877 34 1 0 1.170269 6.319081 3.182125 35 1 0 -0.304495 10.011360 1.638780 36 1 0 2.563690 8.918917 6.596446 37 1 0 1.608484 4.616568 9.952674 38 1 0 1.207949 5.359051 12.001753 39 1 0 0.584888 6.201402 14.217720 40 1 0 0.624713 10.235045 12.709279 41 1 0 1.250156 9.379847 10.468497 42 1 0 4.662701 8.594943 4.967418 43 1 0 4.987697 6.931634 5.518691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079047 0.000000 3 F 5.675138 5.443369 0.000000 4 O 2.795690 4.949972 4.248084 0.000000 5 H 2.795200 4.454135 4.581419 0.966971 0.000000 6 N 6.820112 5.698720 5.638214 4.205300 4.797246 7 N 6.500479 5.422390 3.634853 4.010054 4.665970 8 N 5.292045 5.488230 3.725467 2.861968 3.646616 9 N 2.603396 7.636843 4.753798 4.206388 4.253713 10 N 9.349087 14.609573 11.592673 11.722799 11.634664 11 C 7.252244 5.525871 4.880040 4.603845 5.195964 12 C 5.548149 5.649264 4.998762 3.045479 3.763925 13 C 4.256835 5.833902 2.998332 2.351881 3.203411 14 C 3.331711 4.914792 2.861654 1.408602 1.953017 15 C 4.541250 3.621665 2.367409 2.466473 2.531166 16 C 5.046166 2.347923 3.636111 2.791295 2.492664 17 C 6.331609 1.347309 4.096965 4.178602 3.823906 18 C 7.069726 2.373687 3.631434 5.068720 4.830965 19 C 6.726298 3.622227 2.371106 4.889997 4.846732 20 C 5.558564 4.075869 1.372006 3.770462 3.888278 21 C 2.811283 5.813110 2.880457 2.395357 2.689328 22 C 1.773040 6.658748 4.191637 2.867230 2.980847 23 C 1.686383 8.398615 6.612812 4.433887 4.366062 24 C 2.562079 8.536081 6.076427 4.900612 4.871607 25 C 3.992966 9.760880 7.080492 6.360230 6.307560 26 C 4.680209 10.832687 8.435403 7.305049 7.218732 27 C 6.059267 12.008813 9.450437 8.645853 8.552056 28 C 6.765631 12.220144 9.305091 9.138565 9.062390 29 C 6.317985 11.287712 8.100444 8.410315 8.362849 30 C 5.009804 10.031947 6.898127 7.026834 6.995358 31 C 8.189774 13.528749 10.549285 10.563334 10.479843 32 H 8.299257 5.821227 5.454976 5.621172 6.152447 33 H 4.982213 6.035559 5.592422 2.744838 3.458503 34 H 4.753381 2.555924 4.535910 2.445709 1.987695 35 H 8.059638 2.593545 4.542108 6.111019 5.810093 36 H 3.759929 6.099979 2.209777 3.376406 3.651809 37 H 2.418984 9.167416 7.680710 5.205715 5.093421 38 H 4.390517 10.865919 8.820999 7.147826 7.047273 39 H 6.744460 12.862015 10.476568 9.427805 9.317640 40 H 7.153474 11.647128 8.232486 9.042926 9.008533 41 H 4.965428 9.367001 5.957793 6.599688 6.600751 42 H 4.921877 6.233116 2.332620 3.303678 4.066721 43 H 3.896005 6.728529 3.889198 2.531024 3.474761 6 7 8 9 10 6 N 0.000000 7 N 2.263228 0.000000 8 N 2.189806 1.352373 0.000000 9 N 8.013000 6.940202 6.031050 0.000000 10 N 15.563374 14.368550 13.529959 7.604562 0.000000 11 C 1.359445 1.320815 2.081928 8.018152 15.529815 12 C 1.320585 2.207982 1.347262 6.794418 14.312296 13 C 3.595876 2.432569 1.441652 4.670494 12.108503 14 C 4.353345 3.395635 2.484539 3.781295 11.377155 15 C 4.509956 3.317376 2.959279 4.650584 12.068617 16 C 4.496693 3.863639 3.572553 5.578066 12.915230 17 C 5.214026 4.491114 4.565199 6.615581 13.698838 18 C 5.917339 4.716065 5.058095 6.858938 13.676691 19 C 5.894264 4.250546 4.621914 6.150072 12.913684 20 C 5.220895 3.514722 3.597174 5.050538 12.125346 21 C 5.777855 4.609991 3.772384 2.379940 9.932503 22 C 6.743924 5.843775 4.848265 1.341750 8.902513 23 C 8.454447 7.968759 6.805113 2.305914 7.773569 24 C 8.868255 8.023022 6.997473 1.339200 6.859340 25 C 10.290695 9.332241 8.361433 2.437614 5.388116 26 C 11.280954 10.494722 9.443848 3.717441 4.831611 27 C 12.600886 11.718155 10.712184 4.859212 3.508398 28 C 13.014091 11.906175 11.016227 5.060711 2.592666 29 C 12.173030 10.901137 10.110149 4.216395 3.510564 30 C 10.804121 9.579263 8.759263 2.831384 4.832159 31 C 14.418163 13.258074 12.398578 6.458909 1.162731 32 H 2.152030 2.099806 3.124346 8.969734 16.449213 33 H 2.150920 3.234559 2.134235 6.580268 13.999316 34 H 4.309436 4.220093 3.695272 5.783526 13.142196 35 H 6.755125 5.617826 6.070019 7.780228 14.341270 36 H 6.287524 4.767658 4.185652 2.555693 9.728895 37 H 9.168095 8.863932 7.648539 3.342809 7.712120 38 H 11.123532 10.551664 9.415981 4.077102 5.630123 39 H 13.394657 12.620758 11.567058 5.822461 3.490431 40 H 12.674872 11.249386 10.563987 4.854561 3.493548 41 H 10.215937 8.837303 8.122822 2.469049 5.650795 42 H 4.206317 2.497670 2.052071 4.776778 11.983407 43 H 3.977720 3.230557 2.077142 4.553780 11.815863 11 12 13 14 15 11 C 0.000000 12 C 2.089027 0.000000 13 C 3.468176 2.519570 0.000000 14 C 4.330459 3.271141 1.549753 0.000000 15 C 4.198936 3.790913 2.563934 1.565739 0.000000 16 C 4.364095 3.993425 3.597146 2.567326 1.398682 17 C 4.871429 5.000356 4.741476 3.838949 2.400020 18 C 5.272035 5.757636 5.124138 4.369146 2.803416 19 C 5.101291 5.592217 4.448464 3.863194 2.424499 20 C 4.556901 4.673549 3.169343 2.590535 1.396100 21 C 5.682238 4.648087 2.494965 1.478076 2.430684 22 C 6.837573 5.518865 3.566696 2.569453 3.620289 23 C 8.818935 7.166531 5.623590 4.731697 5.848960 24 C 9.025866 7.599800 5.674846 4.793189 5.766238 25 C 10.390083 9.024763 6.994575 6.162942 7.041865 26 C 11.494165 9.988522 8.112245 7.296807 8.250554 27 C 12.761414 11.312063 9.348585 8.557110 9.447097 28 C 13.031127 11.756294 9.609896 8.841816 9.600654 29 C 12.074907 10.956618 8.693112 7.938515 8.590229 30 C 10.731470 9.586928 7.351936 6.564905 7.259462 31 C 14.405093 13.164213 10.982530 10.236565 10.954677 32 H 1.081754 3.133257 4.455788 5.288314 4.952346 33 H 3.149316 1.080255 2.849814 3.380502 4.185529 34 H 4.505004 3.762847 3.832849 2.794968 2.180317 35 H 6.066595 6.719378 6.199850 5.453697 3.888359 36 H 5.965341 5.259356 2.900503 2.194928 2.670792 37 H 9.641348 7.880632 6.534089 5.677287 6.811392 38 H 11.463550 9.820628 8.154873 7.343207 8.388833 39 H 13.625959 12.093707 10.227903 9.443996 10.378297 40 H 12.468697 11.499984 9.146982 8.432947 8.962308 41 H 10.031780 9.049636 6.719805 5.954933 6.524826 42 H 3.745331 3.333623 1.087871 2.177644 2.831509 43 H 4.104851 2.766413 1.092742 2.153852 3.496106 16 17 18 19 20 16 C 0.000000 17 C 1.387462 0.000000 18 C 2.433938 1.396976 0.000000 19 C 2.794496 2.390444 1.382606 0.000000 20 C 2.397185 2.728631 2.377653 1.368366 0.000000 21 C 3.548689 4.681670 4.983475 4.271282 2.998190 22 C 4.495425 5.664694 6.085844 5.485551 4.293200 23 C 6.438818 7.628987 8.228253 7.790191 6.663603 24 C 6.547383 7.629708 7.997703 7.392727 6.306880 25 C 7.852950 8.845744 9.093815 8.428710 7.421150 26 C 8.972183 10.000841 10.342822 9.747705 8.731992 27 C 10.198346 11.163898 11.414968 10.776237 9.817248 28 C 10.438534 11.303068 11.383417 10.651047 9.773438 29 C 9.500553 10.301351 10.266830 9.462959 8.626955 30 C 8.175011 9.033346 9.066924 8.280949 7.376158 31 C 11.798349 12.614788 12.633913 11.882277 11.057259 32 H 5.020407 5.269843 5.524490 5.424994 5.116121 33 H 4.322327 5.472067 6.375663 6.260437 5.257605 34 H 1.083497 2.130021 3.399731 3.876519 3.398997 35 H 3.399044 2.141493 1.089806 2.176398 3.383111 36 H 3.946567 4.859590 4.850390 3.901685 2.689938 37 H 7.296544 8.492503 9.170669 8.803540 7.692224 38 H 9.014748 10.111640 10.591870 10.085385 9.027116 39 H 11.078171 12.067668 12.379453 11.783598 10.813615 40 H 9.918048 10.621417 10.446524 9.578449 8.833444 41 H 7.512386 8.302769 8.222338 7.362402 6.496323 42 H 4.064663 5.021537 5.106666 4.184057 2.928922 43 H 4.461975 5.698976 6.165698 5.497719 4.183024 21 22 23 24 25 21 C 0.000000 22 C 1.382617 0.000000 23 C 3.793469 2.426430 0.000000 24 C 3.530202 2.225305 1.403846 0.000000 25 C 4.808554 3.607036 2.555134 1.471479 0.000000 26 C 6.027071 4.732493 3.021157 2.508763 1.401777 27 C 7.225624 5.990061 4.406330 3.778094 2.422070 28 C 7.419945 6.334707 5.220010 4.266708 2.795452 29 C 6.475119 5.551140 4.972684 3.758086 2.422511 30 C 5.108773 4.166635 3.797087 2.479161 1.402459 31 C 8.799932 7.748873 6.624634 5.696620 4.225386 32 H 6.611788 7.819398 9.858790 10.021034 11.366025 33 H 4.656998 5.279399 6.613113 7.219602 8.664248 34 H 3.877180 4.599841 6.246589 6.585330 7.954939 35 H 6.016979 7.077141 9.166872 8.903226 9.937330 36 H 1.085133 2.089721 4.461064 3.870371 4.928187 37 H 4.839878 3.489365 1.081626 2.238998 2.943567 38 H 6.211122 4.848568 2.715784 2.748121 2.167749 39 H 8.160853 6.878982 5.060035 4.654336 3.405620 40 H 6.955864 6.192722 5.918209 4.626089 3.406604 41 H 4.478504 3.777753 4.071556 2.669274 2.149754 42 H 2.697555 3.892500 6.097640 5.907304 7.101816 43 H 2.767997 3.482199 5.207471 5.381820 6.695863 26 27 28 29 30 26 C 0.000000 27 C 1.386119 0.000000 28 C 2.410987 1.401681 0.000000 29 C 2.792546 2.429720 1.402356 0.000000 30 C 2.418180 2.791571 2.410298 1.385228 0.000000 31 C 3.717476 2.450994 1.429935 2.452804 3.717620 32 H 12.501621 13.752716 13.974221 12.974393 11.645013 33 H 9.513986 10.865500 11.425750 10.736444 9.367881 34 H 8.958857 10.240335 10.621218 9.796928 8.451658 35 H 11.181936 12.207794 12.122992 10.990153 9.845485 36 H 6.256323 7.328392 7.316834 6.223703 4.924293 37 H 2.888167 4.222046 5.271216 5.309845 4.320225 38 H 1.084535 2.129353 3.386050 3.876953 3.409170 39 H 2.147805 1.084390 2.158756 3.411810 3.875949 40 H 3.877089 3.411691 2.159238 1.084556 2.147839 41 H 3.397282 3.875629 3.396544 2.146001 1.084118 42 H 8.305587 9.455950 9.566105 8.546717 7.259716 43 H 7.705081 8.955386 9.314009 8.504326 7.179299 31 32 33 34 35 31 C 0.000000 32 H 15.334415 0.000000 33 H 12.844184 4.165240 0.000000 34 H 12.007849 5.233828 3.867897 0.000000 35 H 13.329739 6.172588 7.360067 4.264946 0.000000 36 H 8.634192 6.800820 5.437448 4.512024 5.830813 37 H 6.603184 10.696628 7.221286 6.995064 10.093766 38 H 4.578440 12.500592 9.242528 8.871805 11.459611 39 H 2.673390 14.636346 11.581179 11.051737 13.173326 40 H 2.675690 13.318219 11.366770 10.314993 11.111679 41 H 4.595870 10.899662 8.942525 7.903537 8.987750 42 H 10.889304 4.587793 3.832146 4.534744 6.144844 43 H 10.688471 5.132425 2.761023 4.517469 7.248842 36 37 38 39 40 36 H 0.000000 37 H 5.539575 0.000000 38 H 6.612716 2.215950 0.000000 39 H 8.329728 4.663697 2.451178 0.000000 40 H 6.546644 6.335138 4.961459 4.306653 0.000000 41 H 4.114682 4.804508 4.303423 4.960017 2.478638 42 H 2.676666 7.071668 8.478689 10.388729 8.884351 43 H 3.314613 6.036458 7.667438 9.777069 9.036190 41 42 43 41 H 0.000000 42 H 6.520998 0.000000 43 H 6.668099 1.782167 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148704 0.0583573 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117822374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000082 -0.000045 0.000013 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2720 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3205 998. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000985 0.000001220 -0.000001587 2 9 -0.000002111 -0.000000068 0.000000871 3 9 -0.000001058 0.000000198 -0.000001462 4 8 0.000001154 0.000003287 0.000001076 5 1 -0.000002139 -0.000000599 -0.000000278 6 7 0.000000798 0.000001359 -0.000000089 7 7 -0.000001689 0.000000278 0.000000846 8 7 0.000000524 0.000001517 0.000000416 9 7 -0.000000633 0.000000886 0.000003858 10 7 0.000002379 -0.000000138 -0.000000343 11 6 -0.000002251 -0.000003428 -0.000001475 12 6 -0.000003460 -0.000000090 -0.000001202 13 6 0.000002139 0.000001713 -0.000001838 14 6 -0.000001428 -0.000007490 0.000001093 15 6 -0.000002755 0.000005447 -0.000004122 16 6 -0.000001036 -0.000002805 0.000001399 17 6 0.000000167 0.000001384 0.000001643 18 6 -0.000001403 -0.000000766 -0.000000724 19 6 -0.000002211 -0.000000787 -0.000001823 20 6 0.000000995 -0.000001475 0.000004350 21 6 0.000000862 0.000002045 0.000001673 22 6 0.000000614 -0.000003460 -0.000003302 23 6 -0.000000329 -0.000001109 0.000002754 24 6 0.000001550 0.000001554 -0.000003317 25 6 0.000001270 -0.000000777 0.000000366 26 6 0.000000596 0.000000948 0.000002086 27 6 0.000002125 -0.000000889 -0.000001700 28 6 0.000001431 0.000001005 0.000000759 29 6 0.000001629 -0.000001056 -0.000000367 30 6 0.000000673 0.000001584 0.000001070 31 6 0.000001555 0.000000560 0.000001172 32 1 -0.000001461 0.000000092 -0.000000591 33 1 -0.000000582 -0.000000520 -0.000001403 34 1 -0.000000501 -0.000000061 -0.000001129 35 1 -0.000000601 0.000000554 0.000000553 36 1 0.000000054 -0.000000390 0.000000172 37 1 0.000000785 0.000000304 0.000000351 38 1 0.000001223 -0.000000204 0.000000089 39 1 0.000001690 0.000000005 0.000000699 40 1 0.000001265 0.000000513 0.000000381 41 1 0.000000843 -0.000000030 0.000000223 42 1 -0.000001411 0.000000162 -0.000000293 43 1 -0.000000247 -0.000000475 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003808 RMS 0.000000696 Search for a local minimum. Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.51D-09 DEPred=-1.42D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.54D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00053 0.00289 0.00319 0.00664 0.01139 Eigenvalues --- 0.01197 0.01511 0.01535 0.01678 0.01786 Eigenvalues --- 0.01807 0.01849 0.02003 0.02048 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02137 0.02169 Eigenvalues --- 0.02172 0.02199 0.02206 0.02209 0.02273 Eigenvalues --- 0.02306 0.02332 0.02386 0.02482 0.02496 Eigenvalues --- 0.02519 0.02853 0.03806 0.04597 0.04768 Eigenvalues --- 0.05523 0.06236 0.06505 0.07071 0.07387 Eigenvalues --- 0.07645 0.08405 0.09539 0.11890 0.12807 Eigenvalues --- 0.15221 0.15757 0.15943 0.15976 0.15991 Eigenvalues --- 0.16002 0.16005 0.16009 0.16023 0.16116 Eigenvalues --- 0.16324 0.16658 0.19024 0.21514 0.22045 Eigenvalues --- 0.22416 0.22998 0.23465 0.23660 0.23850 Eigenvalues --- 0.23959 0.24008 0.24316 0.24928 0.25029 Eigenvalues --- 0.25042 0.25142 0.25609 0.25850 0.26471 Eigenvalues --- 0.27697 0.28009 0.31860 0.32734 0.34340 Eigenvalues --- 0.34587 0.34736 0.34958 0.35193 0.35316 Eigenvalues --- 0.35362 0.35401 0.35447 0.35526 0.35734 Eigenvalues --- 0.35824 0.35892 0.36518 0.37353 0.39063 Eigenvalues --- 0.40323 0.40772 0.41290 0.41720 0.42368 Eigenvalues --- 0.43185 0.44179 0.44684 0.45462 0.46235 Eigenvalues --- 0.46438 0.46552 0.46808 0.47267 0.48707 Eigenvalues --- 0.49028 0.50970 0.51429 0.51990 0.52165 Eigenvalues --- 0.53886 0.54503 0.55016 0.55913 0.56933 Eigenvalues --- 0.60564 0.66426 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.05386889D-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= 5.31570449D-04 Quartic linear search produced a step of 0.13905. Iteration 1 RMS(Cart)= 0.00011881 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35056 -0.00000 -0.00000 -0.00001 -0.00001 3.35055 R2 3.18680 0.00000 -0.00000 0.00000 0.00000 3.18681 R3 2.54604 0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59272 -0.00000 -0.00000 -0.00000 -0.00001 2.59271 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66187 -0.00000 -0.00000 -0.00001 -0.00001 2.66186 R7 2.56898 -0.00000 -0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 0.00000 0.00000 0.00000 2.49555 R9 2.55561 -0.00000 -0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 -0.00000 2.54596 R12 2.72433 -0.00000 0.00000 -0.00000 -0.00000 2.72433 R13 2.53554 0.00000 0.00000 0.00000 0.00000 2.53554 R14 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 -0.00000 -0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92861 0.00000 0.00000 0.00000 0.00001 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95882 0.00000 -0.00000 0.00001 0.00001 2.95883 R22 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 -0.00000 0.00000 0.00000 2.64313 R24 2.63825 -0.00000 -0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R28 2.61275 -0.00000 -0.00000 -0.00000 -0.00000 2.61274 R29 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61277 -0.00000 -0.00000 0.00000 -0.00000 2.61277 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65288 0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78069 0.00000 -0.00000 0.00000 0.00000 2.78069 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65026 0.00000 -0.00000 0.00000 0.00000 2.65026 R38 2.61939 -0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04948 R40 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 -0.00000 0.00000 -0.00000 0.00000 2.61770 R45 2.04951 0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55407 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 0.00000 -0.00000 0.00000 -0.00000 1.90559 A3 1.78750 0.00000 -0.00000 0.00000 -0.00000 1.78750 A4 1.78545 -0.00000 -0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95837 -0.00000 -0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 0.00000 0.00000 -0.00000 0.00000 2.01078 A10 2.15125 0.00000 -0.00000 0.00000 0.00000 2.15125 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 0.00000 -0.00000 0.00000 0.00000 1.92560 A13 2.21591 -0.00000 -0.00000 -0.00001 -0.00001 2.21590 A14 2.14167 0.00000 0.00000 0.00000 0.00001 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 -0.00000 1.95934 A16 1.87822 0.00000 -0.00000 0.00000 0.00000 1.87822 A17 1.90789 -0.00000 -0.00000 -0.00000 -0.00000 1.90788 A18 1.92103 -0.00000 -0.00000 -0.00000 -0.00001 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91334 0.00000 0.00000 0.00000 0.00000 1.91334 A21 1.83626 0.00000 0.00000 0.00001 0.00001 1.83627 A22 1.95364 0.00000 -0.00000 0.00000 0.00000 1.95364 A23 1.95710 -0.00000 -0.00000 0.00000 0.00000 1.95710 A24 1.93320 -0.00000 -0.00000 -0.00001 -0.00001 1.93318 A25 1.93652 -0.00000 -0.00001 -0.00000 -0.00001 1.93651 A26 1.84919 0.00000 0.00001 0.00000 0.00001 1.84920 A27 2.09264 -0.00000 -0.00000 -0.00001 -0.00001 2.09263 A28 2.12755 0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06170 0.00000 0.00000 0.00001 0.00001 2.06170 A30 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A31 2.13607 0.00000 0.00000 0.00001 0.00001 2.13608 A32 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06947 A33 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A35 2.12724 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07053 -0.00000 -0.00000 -0.00000 -0.00000 2.07053 A37 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 A38 2.14523 -0.00000 -0.00000 -0.00000 -0.00000 2.14522 A39 2.08748 0.00000 0.00000 0.00001 0.00001 2.08749 A40 2.05200 0.00000 0.00000 0.00001 0.00001 2.05201 A41 2.09130 -0.00000 0.00000 -0.00000 0.00000 2.09130 A42 2.13920 -0.00000 -0.00000 -0.00001 -0.00001 2.13919 A43 2.23074 -0.00000 -0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 0.00000 0.00001 0.00001 2.04175 A45 2.01069 0.00000 -0.00000 -0.00000 -0.00000 2.01068 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19061 0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12488 -0.00000 -0.00000 -0.00000 -0.00001 2.12487 A49 1.94928 -0.00000 -0.00000 -0.00000 -0.00000 1.94928 A50 2.09872 0.00000 -0.00000 -0.00000 -0.00000 2.09872 A51 2.23516 0.00000 0.00000 0.00000 0.00000 2.23517 A52 1.99657 0.00000 -0.00000 0.00000 0.00000 1.99657 A53 2.09810 -0.00000 -0.00000 -0.00000 -0.00000 2.09810 A54 2.18847 -0.00000 0.00000 0.00000 0.00000 2.18847 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 -0.00000 -0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A59 2.10876 -0.00000 -0.00000 0.00000 -0.00000 2.10876 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A63 2.09426 -0.00000 -0.00000 -0.00000 -0.00000 2.09426 A64 2.09633 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09257 A66 2.09430 -0.00000 -0.00000 0.00000 0.00000 2.09430 A67 2.08890 0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 -0.00000 -0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A71 2.07882 0.00000 0.00000 -0.00000 0.00000 2.07882 A72 2.09801 0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D2 3.08184 -0.00000 0.00001 0.00001 0.00001 3.08185 D3 0.00102 -0.00000 -0.00000 0.00000 0.00000 0.00102 D4 3.13551 0.00000 -0.00000 0.00002 0.00002 3.13553 D5 -2.88483 0.00000 0.00000 0.00001 0.00002 -2.88481 D6 -0.78401 -0.00000 -0.00000 0.00001 0.00000 -0.78401 D7 1.29158 0.00000 0.00001 0.00001 0.00002 1.29161 D8 0.00230 0.00000 -0.00000 0.00002 0.00002 0.00232 D9 3.13650 0.00000 -0.00000 0.00001 0.00001 3.13651 D10 -0.00458 -0.00000 0.00000 -0.00004 -0.00003 -0.00461 D11 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D12 -0.00372 -0.00000 0.00000 -0.00003 -0.00002 -0.00375 D13 -3.11378 -0.00000 0.00001 -0.00001 -0.00000 -3.11379 D14 0.00086 -0.00000 -0.00000 0.00000 0.00000 0.00086 D15 -3.13348 0.00000 -0.00000 0.00001 0.00001 -3.13346 D16 0.00552 0.00000 -0.00000 0.00004 0.00004 0.00555 D17 -3.13742 0.00000 -0.00000 0.00001 0.00001 -3.13741 D18 3.11224 0.00000 -0.00001 0.00002 0.00001 3.11226 D19 -0.03069 -0.00000 -0.00000 -0.00001 -0.00002 -0.03071 D20 1.78289 -0.00000 0.00000 -0.00000 -0.00000 1.78289 D21 -0.33353 0.00000 0.00000 -0.00000 0.00000 -0.33353 D22 -2.41034 -0.00000 0.00000 -0.00001 -0.00000 -2.41034 D23 -1.32040 0.00000 0.00000 0.00002 0.00002 -1.32038 D24 2.84636 0.00000 0.00001 0.00002 0.00003 2.84639 D25 0.76955 0.00000 0.00001 0.00002 0.00002 0.76957 D26 0.01010 -0.00000 -0.00000 -0.00000 -0.00000 0.01009 D27 -3.08037 -0.00000 -0.00000 -0.00001 -0.00001 -3.08039 D28 -0.00948 0.00000 0.00000 0.00001 0.00001 -0.00947 D29 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D30 1.13977 0.00000 -0.00000 0.00001 0.00001 1.13978 D31 -0.97448 -0.00000 0.00000 0.00001 0.00001 -0.97447 D32 -3.02317 -0.00000 -0.00001 0.00001 0.00001 -3.02316 D33 -3.05173 0.00000 -0.00000 0.00001 0.00001 -3.05172 D34 1.11720 0.00000 -0.00000 0.00001 0.00001 1.11721 D35 -0.93149 -0.00000 -0.00001 0.00001 0.00001 -0.93148 D36 -0.96410 0.00000 -0.00000 0.00001 0.00001 -0.96409 D37 -3.07835 0.00000 0.00000 0.00001 0.00001 -3.07834 D38 1.15615 -0.00000 -0.00001 0.00002 0.00001 1.15616 D39 -0.04412 -0.00000 -0.00001 -0.00002 -0.00002 -0.04414 D40 -3.12996 -0.00000 -0.00001 -0.00001 -0.00002 -3.12999 D41 1.99924 0.00000 -0.00001 -0.00001 -0.00002 1.99922 D42 -1.08660 0.00000 -0.00001 -0.00001 -0.00002 -1.08662 D43 -2.18243 -0.00000 -0.00001 -0.00002 -0.00003 -2.18247 D44 1.01491 -0.00000 -0.00001 -0.00002 -0.00003 1.01488 D45 0.10822 -0.00000 0.00001 -0.00002 -0.00001 0.10822 D46 -3.02645 -0.00000 0.00001 -0.00001 -0.00000 -3.02646 D47 -1.93950 -0.00000 0.00001 -0.00003 -0.00001 -1.93951 D48 1.20901 -0.00000 0.00001 -0.00002 -0.00001 1.20900 D49 2.24434 0.00000 0.00002 -0.00001 0.00000 2.24434 D50 -0.89034 0.00000 0.00001 -0.00000 0.00001 -0.89033 D51 -3.11012 0.00000 -0.00000 0.00001 0.00000 -3.11011 D52 -0.02937 -0.00000 -0.00000 -0.00001 -0.00001 -0.02938 D53 -0.02219 0.00000 -0.00000 0.00000 -0.00000 -0.02219 D54 3.05856 -0.00000 -0.00000 -0.00001 -0.00001 3.05854 D55 0.05643 0.00000 -0.00000 0.00001 0.00001 0.05643 D56 -3.12504 -0.00000 0.00001 -0.00002 -0.00001 -3.12505 D57 -3.03037 0.00000 -0.00000 0.00001 0.00001 -3.03036 D58 0.07136 -0.00000 0.00000 -0.00001 -0.00001 0.07135 D59 3.14003 0.00000 -0.00000 0.00001 0.00001 3.14004 D60 -0.05613 0.00000 0.00000 0.00001 0.00001 -0.05612 D61 0.05694 0.00000 -0.00000 0.00003 0.00002 0.05696 D62 -3.13922 0.00000 -0.00000 0.00002 0.00002 -3.13919 D63 -3.10976 -0.00000 0.00000 -0.00001 -0.00001 -3.10977 D64 0.08886 -0.00000 0.00000 -0.00001 -0.00001 0.08885 D65 0.08717 -0.00000 -0.00000 -0.00001 -0.00001 0.08716 D66 -2.99740 -0.00000 -0.00000 -0.00001 -0.00002 -2.99741 D67 -0.03818 0.00000 0.00000 0.00000 0.00001 -0.03817 D68 3.04364 0.00000 0.00001 0.00000 0.00001 3.04365 D69 3.06011 -0.00000 0.00000 -0.00001 -0.00001 3.06010 D70 -0.04075 0.00000 -0.00000 0.00001 0.00001 -0.04074 D71 0.07909 0.00000 -0.00001 0.00001 0.00000 0.07909 D72 -3.12047 0.00000 -0.00001 0.00002 0.00001 -3.12046 D73 -3.06932 0.00000 -0.00001 0.00000 -0.00000 -3.06932 D74 0.01431 0.00000 -0.00000 0.00001 0.00001 0.01432 D75 0.00455 0.00000 0.00000 -0.00001 -0.00001 0.00454 D76 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12926 -0.00000 0.00000 -0.00002 -0.00002 -3.12928 D78 0.00210 -0.00000 0.00000 -0.00001 -0.00001 0.00209 D79 -3.08389 -0.00000 -0.00002 -0.00017 -0.00019 -3.08407 D80 0.05792 -0.00000 -0.00002 -0.00016 -0.00018 0.05774 D81 0.06850 -0.00000 -0.00002 -0.00018 -0.00020 0.06830 D82 -3.07288 -0.00000 -0.00002 -0.00017 -0.00019 -3.07307 D83 -3.13892 0.00000 -0.00000 0.00000 0.00000 -3.13892 D84 0.00768 0.00000 -0.00000 -0.00001 -0.00001 0.00766 D85 0.00246 -0.00000 -0.00000 -0.00001 -0.00001 0.00245 D86 -3.13413 -0.00000 -0.00000 -0.00002 -0.00002 -3.13415 D87 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00221 0.00000 0.00000 0.00001 0.00001 -0.00220 D90 3.14058 0.00000 0.00000 0.00001 0.00001 3.14059 D91 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13582 0.00000 0.00000 0.00002 0.00002 3.13584 D94 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D95 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13898 0.00000 0.00000 0.00001 0.00001 3.13899 D98 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000705 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-3.574881D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190739 5.351053 7.722661 2 9 0 -0.346963 7.425084 1.447974 3 9 0 2.943255 10.163494 4.810391 4 8 0 2.714670 5.927654 5.037725 5 1 0 1.767632 5.739006 4.987034 6 7 0 5.186656 6.077082 1.638956 7 7 0 4.918778 8.142594 2.524449 8 7 0 4.749115 7.192567 3.471852 9 7 0 1.876170 7.723252 8.748033 10 7 0 -0.092494 9.153336 15.952790 11 6 0 5.178828 7.422999 1.447827 12 6 0 4.908209 5.971370 2.925517 13 6 0 4.407271 7.546912 4.826821 14 6 0 2.904818 7.320187 5.131738 15 6 0 2.007773 8.102984 4.114832 16 6 0 1.191523 7.401601 3.221461 17 6 0 0.433250 8.113962 2.303520 18 6 0 0.411663 9.510704 2.290029 19 6 0 1.249562 10.194609 3.151304 20 6 0 2.041044 9.495565 4.021548 21 6 0 2.552386 7.841325 6.469241 22 6 0 2.197645 7.119386 7.593781 23 6 0 1.760625 5.499356 9.346516 24 6 0 1.637680 6.844249 9.729833 25 6 0 1.268968 7.317092 11.073605 26 6 0 1.079351 6.427050 12.139836 27 6 0 0.729105 6.894962 13.396701 28 6 0 0.563726 8.271211 13.604780 29 6 0 0.753140 9.170626 12.545641 30 6 0 1.102754 8.692187 11.293554 31 6 0 0.201912 8.757808 14.899782 32 1 0 5.376344 7.887481 0.491043 33 1 0 4.813739 5.059453 3.496861 34 1 0 1.170339 6.319027 3.182090 35 1 0 -0.304518 10.011261 1.638720 36 1 0 2.563671 8.918915 6.596462 37 1 0 1.608554 4.616557 9.952698 38 1 0 1.207576 5.359020 12.001679 39 1 0 0.584526 6.201382 14.217644 40 1 0 0.625082 10.235078 12.709368 41 1 0 1.250526 9.379872 10.468590 42 1 0 4.662658 8.594993 4.967422 43 1 0 4.987712 6.931689 5.518685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079070 0.000000 3 F 5.675137 5.443370 0.000000 4 O 2.795685 4.949970 4.248091 0.000000 5 H 2.795207 4.454135 4.581417 0.966973 0.000000 6 N 6.820125 5.698643 5.638227 4.205315 4.797254 7 N 6.500485 5.422329 3.634867 4.010063 4.665970 8 N 5.292054 5.488184 3.725483 2.861980 3.646623 9 N 2.603395 7.636890 4.753786 4.206381 4.253719 10 N 9.349093 14.609630 11.592638 11.722792 11.634669 11 C 7.252253 5.525791 4.880054 4.603857 5.195967 12 C 5.548155 5.649181 4.998769 3.045480 3.763916 13 C 4.256841 5.833883 2.998352 2.351888 3.203418 14 C 3.331708 4.914794 2.861666 1.408597 1.953014 15 C 4.541259 3.621665 2.367410 2.466475 2.531165 16 C 5.046185 2.347924 3.636113 2.791292 2.492664 17 C 6.331629 1.347310 4.096963 4.178600 3.823904 18 C 7.069745 2.373685 3.631435 5.068720 4.830962 19 C 6.726303 3.622222 2.371105 4.889993 4.846721 20 C 5.558563 4.075874 1.372002 3.770462 3.888272 21 C 2.811282 5.813140 2.880456 2.395352 2.689335 22 C 1.773036 6.658785 4.191633 2.867222 2.980853 23 C 1.686386 8.398650 6.612808 4.433883 4.366069 24 C 2.562079 8.536121 6.076415 4.900605 4.871611 25 C 3.992968 9.760925 7.080472 6.360223 6.307563 26 C 4.680212 10.832652 8.435396 7.305042 7.218705 27 C 6.059270 12.008789 9.450422 8.645845 8.552033 28 C 6.765635 12.220197 9.305062 9.138559 9.062395 29 C 6.317988 11.287841 8.100400 8.410308 8.362879 30 C 5.009807 10.032082 6.898085 7.026828 6.995393 31 C 8.189779 13.528804 10.549252 10.563328 10.479848 32 H 8.299267 5.821148 5.454990 5.621187 6.152453 33 H 4.982223 6.035478 5.592433 2.744836 3.458493 34 H 4.753417 2.555920 4.535914 2.445713 1.987714 35 H 8.059664 2.593549 4.542104 6.111022 5.810093 36 H 3.759925 6.100020 2.209776 3.376404 3.651816 37 H 2.418985 9.167453 7.680707 5.205711 5.093429 38 H 4.390521 10.865813 8.821008 7.147820 7.047219 39 H 6.744463 12.861943 10.476561 9.427797 9.317601 40 H 7.153477 11.647314 8.232429 9.042920 9.008581 41 H 4.965431 9.367213 5.957735 6.599683 6.600815 42 H 4.921876 6.233098 2.332638 3.303680 4.066721 43 H 3.896020 6.728512 3.889222 2.531033 3.474774 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352372 0.000000 9 N 8.013000 6.940195 6.031047 0.000000 10 N 15.563374 14.368535 13.529952 7.604558 0.000000 11 C 1.359443 1.320817 2.081929 8.018148 15.529805 12 C 1.320586 2.207981 1.347262 6.794412 14.312295 13 C 3.595876 2.432569 1.441651 4.670490 12.108496 14 C 4.353346 3.395636 2.484541 3.781292 11.377147 15 C 4.509937 3.317353 2.959263 4.650599 12.068622 16 C 4.496639 3.863590 3.572514 5.578100 12.915263 17 C 5.213961 4.491056 4.565157 6.615620 13.698879 18 C 5.917281 4.716011 5.058058 6.858978 13.676729 19 C 5.894229 4.250512 4.621892 6.150092 12.913691 20 C 5.220885 3.514710 3.597168 5.050539 12.125331 21 C 5.777853 4.609984 3.772379 2.379938 9.932496 22 C 6.743925 5.843769 4.848263 1.341753 8.902513 23 C 8.454463 7.968766 6.805124 2.305915 7.773576 24 C 8.868262 8.023021 6.997477 1.339199 6.859342 25 C 10.290700 9.332236 8.361434 2.437610 5.388119 26 C 11.280998 10.494758 9.443894 3.717443 4.831612 27 C 12.600923 11.718183 10.712221 4.859211 3.508400 28 C 13.014094 11.906165 11.016224 5.060707 2.592667 29 C 12.172998 10.901086 10.110103 4.216387 3.510564 30 C 10.804087 9.579211 8.759214 2.831375 4.832159 31 C 14.418165 13.258061 12.398574 6.458906 1.162731 32 H 2.152029 2.099807 3.124347 8.969731 16.449200 33 H 2.150918 3.234560 2.134239 6.580269 13.999327 34 H 4.309362 4.220033 3.695223 5.783577 13.142254 35 H 6.755054 5.617763 6.069977 7.780278 14.341325 36 H 6.287522 4.767650 4.185646 2.555686 9.728877 37 H 9.168111 8.863938 7.648550 3.342811 7.712135 38 H 11.123611 10.551739 9.416069 4.077110 5.630123 39 H 13.394717 12.620810 11.567121 5.822463 3.490433 40 H 12.674814 11.249306 10.563912 4.854551 3.493547 41 H 10.215869 8.837211 8.122732 2.469035 5.650794 42 H 4.206321 2.497675 2.052073 4.776763 11.983386 43 H 3.977717 3.230556 2.077140 4.553784 11.815869 11 12 13 14 15 11 C 0.000000 12 C 2.089026 0.000000 13 C 3.468177 2.519569 0.000000 14 C 4.330461 3.271130 1.549757 0.000000 15 C 4.198914 3.790880 2.563930 1.565745 0.000000 16 C 4.364039 3.993357 3.597129 2.567327 1.398683 17 C 4.871360 5.000283 4.741460 3.838951 2.400019 18 C 5.271970 5.757573 5.124127 4.369152 2.803417 19 C 5.101253 5.592175 4.448459 3.863197 2.424493 20 C 4.556890 4.673528 3.169345 2.590540 1.396098 21 C 5.682234 4.648076 2.494959 1.478075 2.430702 22 C 6.837571 5.518856 3.566692 2.569449 3.620304 23 C 8.818945 7.166541 5.623599 4.731697 5.848973 24 C 9.025868 7.599802 5.674848 4.793186 5.766249 25 C 10.390082 9.024764 6.994574 6.162937 7.041873 26 C 11.494202 9.988567 8.112295 7.296811 8.250541 27 C 12.761443 11.312100 9.348625 8.557111 9.447085 28 C 13.031122 11.756294 9.609892 8.841810 9.600661 29 C 12.074866 10.956579 8.693061 7.938501 8.590257 30 C 10.731428 9.586885 7.351879 6.564891 7.259495 31 C 14.405086 13.164212 10.982525 10.236559 10.954684 32 H 1.081754 3.133256 4.455789 5.288318 4.952328 33 H 3.149314 1.080255 2.849818 3.380492 4.185500 34 H 4.504931 3.762760 3.832828 2.794971 2.180322 35 H 6.066517 6.719307 6.199836 5.453705 3.888360 36 H 5.965337 5.259345 2.900497 2.194932 2.670816 37 H 9.641359 7.880642 6.534096 5.677286 6.811405 38 H 11.463623 9.820712 8.154969 7.343221 8.388803 39 H 13.626011 12.093770 10.227971 9.444001 10.378273 40 H 12.468628 11.499918 9.146898 8.432927 8.962350 41 H 10.031703 9.049556 6.719698 5.954911 6.524884 42 H 3.745337 3.333627 1.087872 2.177644 2.831501 43 H 4.104850 2.766415 1.092743 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387462 0.000000 18 C 2.433939 1.396973 0.000000 19 C 2.794491 2.390438 1.382604 0.000000 20 C 2.397188 2.728634 2.377660 1.368368 0.000000 21 C 3.548715 4.681698 4.983505 4.271300 2.998196 22 C 4.495454 5.664727 6.085878 5.485569 4.293204 23 C 6.438844 7.629016 8.228281 7.790202 6.663604 24 C 6.547412 7.629741 7.997736 7.392739 6.306877 25 C 7.852980 8.845779 9.093849 8.428721 7.421143 26 C 8.972165 10.000812 10.342795 9.747676 8.731967 27 C 10.198334 11.163877 11.414947 10.776210 9.817221 28 C 10.438566 11.303107 11.383455 10.651057 9.773426 29 C 9.500630 10.301452 10.266929 9.463010 8.626961 30 C 8.175094 9.033454 9.067030 8.281006 7.376170 31 C 11.798382 12.614828 12.633951 11.882286 11.057246 32 H 5.020357 5.269776 5.524423 5.424956 5.116114 33 H 4.322263 5.471999 6.375606 6.260399 5.257587 34 H 1.083497 2.130018 3.399729 3.876514 3.399001 35 H 3.399049 2.141496 1.089806 2.176394 3.383116 36 H 3.946602 4.859629 4.850435 3.901717 2.689953 37 H 7.296570 8.492533 9.170698 8.803551 7.692224 38 H 9.014689 10.111557 10.591794 10.085328 9.027080 39 H 11.078132 12.067609 12.379397 11.783549 10.813578 40 H 9.918156 10.621564 10.446669 9.578529 8.833462 41 H 7.512517 8.302942 8.222510 7.362505 6.496358 42 H 4.064646 5.021519 5.106654 4.184051 2.928920 43 H 4.461962 5.698963 6.165692 5.497718 4.183029 21 22 23 24 25 21 C 0.000000 22 C 1.382617 0.000000 23 C 3.793471 2.426430 0.000000 24 C 3.530200 2.225305 1.403847 0.000000 25 C 4.808550 3.607035 2.555137 1.471479 0.000000 26 C 6.027077 4.732497 3.021157 2.508765 1.401777 27 C 7.225625 5.990063 4.406330 3.778095 2.422070 28 C 7.419939 6.334707 5.220016 4.266710 2.795454 29 C 6.475104 5.551136 4.972691 3.758087 2.422512 30 C 5.108757 4.166631 3.797094 2.479162 1.402460 31 C 8.799926 7.748873 6.624641 5.696623 4.225389 32 H 6.611786 7.819397 9.858801 10.021037 11.366023 33 H 4.656992 5.279396 6.613129 7.219611 8.664258 34 H 3.877216 4.599885 6.246635 6.585378 7.954990 35 H 6.017014 7.077183 9.166909 8.903270 9.937377 36 H 1.085132 2.089719 4.461061 3.870363 4.928174 37 H 4.839879 3.489365 1.081626 2.239002 2.943575 38 H 6.211138 4.848577 2.715778 2.748123 2.167749 39 H 8.160860 6.878986 5.060033 4.654338 3.405621 40 H 6.955843 6.192716 5.918218 4.626090 3.406605 41 H 4.478477 3.777746 4.071567 2.669275 2.149754 42 H 2.697540 3.892488 6.097641 5.907297 7.101805 43 H 2.767997 3.482201 5.207490 5.381833 6.695873 26 27 28 29 30 26 C 0.000000 27 C 1.386118 0.000000 28 C 2.410987 1.401681 0.000000 29 C 2.792544 2.429718 1.402356 0.000000 30 C 2.418178 2.791570 2.410299 1.385228 0.000000 31 C 3.717477 2.450996 1.429936 2.452805 3.717621 32 H 12.501655 13.752742 13.974213 12.974352 11.644971 33 H 9.514042 10.865549 11.425762 10.736416 9.367848 34 H 8.958859 10.240345 10.621274 9.797028 8.451763 35 H 11.181910 12.207777 12.123045 10.990279 9.845618 36 H 6.256324 7.328388 7.316818 6.223674 4.924262 37 H 2.888168 4.222051 5.271229 5.309862 4.320241 38 H 1.084536 2.129351 3.386049 3.876951 3.409169 39 H 2.147804 1.084391 2.158756 3.411808 3.875948 40 H 3.877087 3.411689 2.159237 1.084557 2.147839 41 H 3.397281 3.875627 3.396544 2.146001 1.084118 42 H 8.305636 9.455987 9.566088 8.546642 7.259635 43 H 7.705166 8.955457 9.314017 8.504267 7.179231 31 32 33 34 35 31 C 0.000000 32 H 15.334405 0.000000 33 H 12.844197 4.165238 0.000000 34 H 12.007906 5.233761 3.867812 0.000000 35 H 13.329793 6.172503 7.360004 4.264949 0.000000 36 H 8.634176 6.800818 5.437442 4.512065 5.830861 37 H 6.603199 10.696640 7.221302 6.995110 10.093806 38 H 4.578441 12.500659 9.242623 8.871762 11.459525 39 H 2.673391 14.636393 11.581253 11.051718 13.173265 40 H 2.675689 13.318152 11.366716 10.315124 11.111863 41 H 4.595870 10.899589 8.942455 7.903688 8.987960 42 H 10.889286 4.587798 3.832155 4.534724 6.144829 43 H 10.688479 5.132422 2.761033 4.517451 7.248834 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612732 2.215933 0.000000 39 H 8.329731 4.663696 2.451176 0.000000 40 H 6.546605 6.335158 4.961458 4.306652 0.000000 41 H 4.114633 4.804528 4.303423 4.960016 2.478638 42 H 2.676647 7.071667 8.478790 10.388799 8.884235 43 H 3.314610 6.036473 7.667589 9.777181 9.036086 41 42 43 41 H 0.000000 42 H 6.520853 0.000000 43 H 6.667962 1.782170 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148733 0.0583570 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5124542045 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000177 -0.000101 0.000056 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1716 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2843 2598. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 0.000000035 -0.000000592 2 9 -0.000001488 -0.000000096 0.000000874 3 9 -0.000000108 0.000000713 0.000000173 4 8 -0.000000956 0.000000712 0.000000162 5 1 -0.000000016 -0.000000229 -0.000000135 6 7 -0.000003531 0.000000076 -0.000000027 7 7 0.000000311 0.000000599 0.000000323 8 7 -0.000002990 0.000000643 -0.000000900 9 7 0.000000087 0.000000211 0.000001468 10 7 0.000001930 0.000000226 0.000000622 11 6 -0.000000773 -0.000001167 -0.000000714 12 6 0.000001943 -0.000000915 -0.000000868 13 6 0.000000449 0.000000598 -0.000001849 14 6 0.000000039 -0.000002646 0.000000689 15 6 -0.000002060 0.000002880 -0.000002312 16 6 -0.000000886 -0.000001301 0.000000963 17 6 -0.000000916 -0.000000612 0.000000630 18 6 -0.000001608 0.000000602 0.000000145 19 6 -0.000000468 -0.000000134 -0.000000002 20 6 -0.000001217 -0.000001672 0.000000216 21 6 -0.000000193 0.000001021 0.000001582 22 6 0.000000118 -0.000000805 -0.000001981 23 6 -0.000000210 -0.000000264 0.000001768 24 6 0.000001545 0.000000453 -0.000002033 25 6 0.000000797 -0.000000636 0.000000779 26 6 0.000001022 0.000000078 0.000001248 27 6 0.000001762 -0.000000984 -0.000000253 28 6 0.000001179 0.000000806 0.000001065 29 6 0.000001540 0.000000048 -0.000000554 30 6 0.000000728 0.000001394 0.000000911 31 6 0.000002343 -0.000000078 -0.000000199 32 1 -0.000001690 0.000000072 -0.000000476 33 1 -0.000000591 -0.000000049 -0.000000925 34 1 -0.000000467 0.000000089 0.000000015 35 1 -0.000000773 -0.000000021 0.000000428 36 1 0.000000128 -0.000000372 -0.000000258 37 1 0.000000827 0.000000334 0.000000181 38 1 0.000001186 0.000000317 0.000000329 39 1 0.000001727 0.000000177 0.000000370 40 1 0.000001337 0.000000172 0.000000255 41 1 0.000000827 -0.000000087 0.000000303 42 1 -0.000001010 -0.000000279 -0.000000547 43 1 -0.000000648 0.000000093 -0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003531 RMS 0.000001052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001912 RMS 0.000000385 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= -3.54D-10 DEPred=-3.57D-10 R= 9.90D-01 Trust test= 9.90D-01 RLast= 4.00D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00049 0.00290 0.00319 0.00610 0.01136 Eigenvalues --- 0.01186 0.01507 0.01540 0.01713 0.01786 Eigenvalues --- 0.01809 0.01849 0.01968 0.02024 0.02063 Eigenvalues --- 0.02064 0.02127 0.02130 0.02132 0.02169 Eigenvalues --- 0.02172 0.02190 0.02199 0.02206 0.02239 Eigenvalues --- 0.02295 0.02329 0.02384 0.02479 0.02503 Eigenvalues --- 0.02521 0.03760 0.04018 0.04663 0.04842 Eigenvalues --- 0.05522 0.06243 0.06537 0.07079 0.07252 Eigenvalues --- 0.07637 0.08405 0.09510 0.11621 0.12694 Eigenvalues --- 0.15017 0.15759 0.15906 0.15939 0.15982 Eigenvalues --- 0.16001 0.16005 0.16010 0.16027 0.16110 Eigenvalues --- 0.16290 0.16633 0.18970 0.20799 0.22045 Eigenvalues --- 0.22543 0.22975 0.23265 0.23672 0.23854 Eigenvalues --- 0.23927 0.24132 0.24327 0.24885 0.25031 Eigenvalues --- 0.25048 0.25167 0.25439 0.25846 0.26622 Eigenvalues --- 0.27558 0.28010 0.31827 0.32829 0.34294 Eigenvalues --- 0.34504 0.34715 0.34959 0.35192 0.35316 Eigenvalues --- 0.35358 0.35382 0.35447 0.35527 0.35745 Eigenvalues --- 0.35831 0.35897 0.36558 0.37092 0.39089 Eigenvalues --- 0.40091 0.40864 0.41313 0.41750 0.42368 Eigenvalues --- 0.43187 0.44299 0.44816 0.45446 0.46337 Eigenvalues --- 0.46464 0.46595 0.46751 0.47579 0.48954 Eigenvalues --- 0.49059 0.50900 0.51421 0.52088 0.52528 Eigenvalues --- 0.53727 0.54271 0.54928 0.56571 0.57148 Eigenvalues --- 0.60299 0.66200 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.43765989D-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= 4.85278192D-04 Quartic linear search produced a step of -0.04976. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 0.00000 -0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 -0.00000 0.00000 0.00000 2.54605 R4 2.59271 0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 0.00000 0.00000 1.82732 R6 2.66186 -0.00000 0.00000 -0.00001 -0.00001 2.66186 R7 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49555 -0.00000 -0.00000 -0.00000 -0.00000 2.49555 R9 2.55561 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 -0.00000 0.00000 0.00000 2.49598 R11 2.54596 0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72433 -0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53554 0.00000 -0.00000 0.00000 0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 0.00000 0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 -0.00000 0.00000 0.00000 2.92862 R19 2.05578 -0.00000 -0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95883 0.00000 -0.00000 0.00001 0.00001 2.95884 R22 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 -0.00000 0.00000 0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 -0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05944 R30 2.58584 -0.00000 -0.00000 0.00000 0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 -0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 R35 2.78069 0.00000 -0.00000 0.00000 0.00000 2.78069 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65026 0.00000 -0.00000 0.00000 0.00000 2.65027 R38 2.61938 -0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04948 -0.00000 -0.00000 0.00000 -0.00000 2.04948 R40 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R41 2.04920 -0.00000 -0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 -0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 -0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 0.00000 -0.00000 0.00000 0.00000 2.04952 R46 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A1 1.55408 0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90559 0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95837 0.00000 0.00000 -0.00000 0.00000 1.95837 A9 2.01078 0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15125 0.00000 -0.00000 0.00000 0.00000 2.15125 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 -0.00000 0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 0.00000 -0.00000 0.00000 0.00000 2.14168 A15 1.95934 0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87822 0.00000 -0.00000 0.00000 0.00000 1.87823 A17 1.90788 -0.00000 0.00000 -0.00000 -0.00000 1.90788 A18 1.92102 -0.00000 0.00000 -0.00001 -0.00001 1.92102 A19 1.88391 -0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91334 0.00000 -0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 -0.00000 0.00000 0.00000 1.83628 A22 1.95364 0.00000 -0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 -0.00000 0.00000 0.00000 1.95710 A24 1.93318 -0.00000 0.00000 -0.00001 -0.00001 1.93317 A25 1.93651 -0.00000 0.00000 -0.00001 -0.00000 1.93651 A26 1.84920 0.00000 -0.00000 0.00001 0.00001 1.84921 A27 2.09263 -0.00000 0.00000 -0.00001 -0.00001 2.09263 A28 2.12755 0.00000 -0.00000 0.00000 0.00000 2.12755 A29 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06171 A30 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 A31 2.13608 0.00000 -0.00000 0.00000 0.00000 2.13608 A32 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A33 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A35 2.12725 0.00000 -0.00000 0.00000 0.00000 2.12725 A36 2.07053 -0.00000 0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 0.00000 -0.00000 0.00000 0.00000 2.06594 A38 2.14522 -0.00000 0.00000 -0.00000 -0.00000 2.14522 A39 2.08749 0.00000 -0.00000 0.00000 0.00000 2.08749 A40 2.05201 0.00000 -0.00000 0.00000 0.00000 2.05201 A41 2.09130 -0.00000 -0.00000 -0.00000 -0.00000 2.09130 A42 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A43 2.23073 -0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 -0.00000 -0.00000 0.00000 0.00000 2.04175 A45 2.01068 0.00000 0.00000 -0.00000 0.00000 2.01068 A46 1.96644 -0.00000 -0.00000 -0.00000 -0.00000 1.96644 A47 2.19062 0.00000 -0.00000 0.00000 0.00000 2.19062 A48 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94928 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A51 2.23517 0.00000 -0.00000 0.00000 0.00000 2.23517 A52 1.99657 0.00000 -0.00000 0.00000 0.00000 1.99657 A53 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18847 -0.00000 -0.00000 -0.00000 -0.00000 2.18847 A55 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00000 2.08058 A57 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 0.00000 -0.00000 0.00000 0.00000 2.10545 A59 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 -0.00000 -0.00000 0.00000 0.00000 2.08963 A62 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A63 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A64 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09257 -0.00000 -0.00000 0.00000 0.00000 2.09257 A66 2.09430 -0.00000 -0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 -0.00000 0.00000 0.00000 2.08891 A68 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 -0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A73 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 -0.00000 0.00000 0.00000 -0.00634 D2 3.08185 -0.00000 -0.00000 -0.00000 -0.00000 3.08185 D3 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D4 3.13553 0.00000 -0.00000 0.00001 0.00001 3.13553 D5 -2.88481 0.00000 -0.00000 0.00001 0.00001 -2.88481 D6 -0.78401 -0.00000 -0.00000 -0.00000 -0.00000 -0.78401 D7 1.29161 0.00000 -0.00000 0.00001 0.00001 1.29161 D8 0.00232 -0.00000 -0.00000 -0.00001 -0.00001 0.00231 D9 3.13651 -0.00000 -0.00000 -0.00001 -0.00001 3.13650 D10 -0.00461 0.00000 0.00000 0.00002 0.00003 -0.00459 D11 3.13842 0.00000 0.00000 -0.00000 -0.00000 3.13842 D12 -0.00375 0.00000 0.00000 0.00002 0.00002 -0.00372 D13 -3.11379 0.00000 0.00000 0.00002 0.00002 -3.11377 D14 0.00086 -0.00000 -0.00000 -0.00001 -0.00001 0.00085 D15 -3.13346 -0.00000 -0.00000 -0.00001 -0.00001 -3.13347 D16 0.00555 -0.00000 -0.00000 -0.00003 -0.00003 0.00552 D17 -3.13741 -0.00000 -0.00000 -0.00001 -0.00001 -3.13742 D18 3.11226 -0.00000 -0.00000 -0.00002 -0.00002 3.11223 D19 -0.03071 0.00000 0.00000 0.00000 0.00000 -0.03071 D20 1.78289 0.00000 0.00000 0.00001 0.00001 1.78290 D21 -0.33353 0.00000 -0.00000 0.00002 0.00002 -0.33351 D22 -2.41034 0.00000 0.00000 0.00001 0.00001 -2.41033 D23 -1.32038 -0.00000 -0.00000 0.00000 0.00000 -1.32038 D24 2.84639 0.00000 -0.00000 0.00001 0.00001 2.84639 D25 0.76957 -0.00000 -0.00000 0.00000 0.00000 0.76958 D26 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01009 D27 -3.08039 0.00000 0.00000 -0.00000 0.00000 -3.08039 D28 -0.00947 -0.00000 -0.00000 0.00000 0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D30 1.13978 -0.00000 -0.00000 0.00001 0.00001 1.13979 D31 -0.97447 -0.00000 -0.00000 0.00001 0.00001 -0.97446 D32 -3.02316 -0.00000 -0.00000 0.00001 0.00001 -3.02315 D33 -3.05172 0.00000 -0.00000 0.00001 0.00001 -3.05172 D34 1.11721 0.00000 -0.00000 0.00001 0.00001 1.11722 D35 -0.93148 0.00000 -0.00000 0.00001 0.00001 -0.93147 D36 -0.96409 -0.00000 -0.00000 0.00001 0.00001 -0.96408 D37 -3.07834 -0.00000 -0.00000 0.00001 0.00001 -3.07833 D38 1.15616 -0.00000 -0.00000 0.00001 0.00001 1.15616 D39 -0.04414 0.00000 0.00000 -0.00001 -0.00000 -0.04415 D40 -3.12999 0.00000 0.00000 -0.00001 -0.00000 -3.12999 D41 1.99922 0.00000 0.00000 -0.00001 -0.00000 1.99921 D42 -1.08662 0.00000 0.00000 -0.00001 -0.00000 -1.08663 D43 -2.18247 -0.00000 0.00000 -0.00001 -0.00001 -2.18248 D44 1.01488 -0.00000 0.00000 -0.00001 -0.00001 1.01487 D45 0.10822 0.00000 0.00000 -0.00000 -0.00000 0.10822 D46 -3.02646 -0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93951 -0.00000 0.00000 -0.00000 -0.00000 -1.93952 D48 1.20900 -0.00000 0.00000 -0.00000 -0.00000 1.20900 D49 2.24434 0.00000 -0.00000 0.00001 0.00001 2.24434 D50 -0.89033 0.00000 -0.00000 0.00000 0.00000 -0.89033 D51 -3.11011 0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02938 -0.00000 0.00000 -0.00001 -0.00001 -0.02939 D53 -0.02219 0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 -0.00000 0.00000 -0.00001 -0.00001 3.05854 D55 0.05643 -0.00000 -0.00000 -0.00000 -0.00000 0.05643 D56 -3.12505 -0.00000 0.00000 -0.00002 -0.00002 -3.12506 D57 -3.03036 -0.00000 -0.00000 -0.00000 -0.00000 -3.03036 D58 0.07135 -0.00000 0.00000 -0.00002 -0.00002 0.07133 D59 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14004 D60 -0.05612 0.00000 -0.00000 0.00001 0.00001 -0.05610 D61 0.05696 0.00000 -0.00000 0.00002 0.00001 0.05698 D62 -3.13919 0.00000 -0.00000 0.00002 0.00002 -3.13917 D63 -3.10977 -0.00000 0.00000 -0.00001 -0.00001 -3.10978 D64 0.08885 -0.00000 0.00000 -0.00001 -0.00001 0.08884 D65 0.08716 -0.00000 0.00000 -0.00002 -0.00001 0.08714 D66 -2.99741 -0.00000 0.00000 -0.00002 -0.00002 -2.99743 D67 -0.03817 -0.00000 -0.00000 0.00000 0.00000 -0.03817 D68 3.04365 0.00000 -0.00000 0.00001 0.00001 3.04365 D69 3.06010 0.00000 0.00000 -0.00000 -0.00000 3.06010 D70 -0.04074 0.00000 -0.00000 0.00001 0.00001 -0.04073 D71 0.07909 0.00000 -0.00000 0.00001 0.00001 0.07909 D72 -3.12046 -0.00000 -0.00000 0.00000 -0.00000 -3.12046 D73 -3.06932 0.00000 0.00000 0.00001 0.00001 -3.06932 D74 0.01432 0.00000 -0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 0.00000 -0.00000 0.00000 0.00454 D76 3.13590 0.00000 -0.00000 0.00000 0.00000 3.13590 D77 -3.12928 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D78 0.00209 -0.00000 0.00000 -0.00001 -0.00001 0.00208 D79 -3.08407 -0.00000 0.00001 -0.00006 -0.00005 -3.08412 D80 0.05774 -0.00000 0.00001 -0.00006 -0.00005 0.05769 D81 0.06830 0.00000 0.00001 -0.00006 -0.00005 0.06825 D82 -3.07307 0.00000 0.00001 -0.00006 -0.00005 -3.07312 D83 -3.13892 -0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 -0.00000 0.00000 -0.00001 -0.00000 0.00766 D85 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 0.00000 0.00000 -0.00001 -0.00001 -3.13415 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 -0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 -0.00000 -0.00000 0.00001 0.00000 3.13585 D94 -0.00413 -0.00000 -0.00000 0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.418073D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190748 5.351045 7.722674 2 9 0 -0.346940 7.425051 1.447947 3 9 0 2.943219 10.163493 4.810399 4 8 0 2.714666 5.927648 5.037729 5 1 0 1.767629 5.738995 4.987034 6 7 0 5.186632 6.077122 1.638944 7 7 0 4.918780 8.142624 2.524465 8 7 0 4.749109 7.192587 3.471856 9 7 0 1.876166 7.723244 8.748040 10 7 0 -0.092482 9.153348 15.952797 11 6 0 5.178813 7.423040 1.447832 12 6 0 4.908211 5.971396 2.925510 13 6 0 4.407261 7.546917 4.826827 14 6 0 2.904806 7.320179 5.131743 15 6 0 2.007764 8.102975 4.114826 16 6 0 1.191529 7.401582 3.221449 17 6 0 0.433263 8.113936 2.303497 18 6 0 0.411677 9.510677 2.289992 19 6 0 1.249558 10.194589 3.151278 20 6 0 2.041025 9.495554 4.021545 21 6 0 2.552376 7.841318 6.469246 22 6 0 2.197640 7.119376 7.593786 23 6 0 1.760634 5.499349 9.346531 24 6 0 1.637682 6.844244 9.729841 25 6 0 1.268971 7.317090 11.073613 26 6 0 1.079300 6.427047 12.139835 27 6 0 0.729056 6.894962 13.396698 28 6 0 0.563734 8.271216 13.604788 29 6 0 0.753201 9.170633 12.545660 30 6 0 1.102812 8.692191 11.293573 31 6 0 0.201923 8.757818 14.899790 32 1 0 5.376320 7.887533 0.491051 33 1 0 4.813746 5.059471 3.496841 34 1 0 1.170359 6.319008 3.182075 35 1 0 -0.304487 10.011232 1.638662 36 1 0 2.563658 8.918907 6.596468 37 1 0 1.608575 4.616552 9.952718 38 1 0 1.207475 5.359012 12.001669 39 1 0 0.584435 6.201380 14.217633 40 1 0 0.625187 10.235089 12.709395 41 1 0 1.250626 9.379876 10.468618 42 1 0 4.662635 8.594999 4.967438 43 1 0 4.987706 6.931692 5.518685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079094 0.000000 3 F 5.675140 5.443372 0.000000 4 O 2.795691 4.949968 4.248094 0.000000 5 H 2.795222 4.454136 4.581419 0.966974 0.000000 6 N 6.820138 5.698580 5.638214 4.205318 4.797251 7 N 6.500496 5.422325 3.634865 4.010080 4.665987 8 N 5.292064 5.488166 3.725483 2.861991 3.646631 9 N 2.603395 7.636916 4.753781 4.206382 4.253727 10 N 9.349094 14.609669 11.592623 11.722795 11.634680 11 C 7.252264 5.525753 4.880043 4.603866 5.195973 12 C 5.548173 5.649152 4.998768 3.045493 3.763927 13 C 4.256843 5.833876 2.998359 2.351891 3.203421 14 C 3.331710 4.914795 2.861673 1.408594 1.953013 15 C 4.541273 3.621665 2.367411 2.466477 2.531168 16 C 5.046203 2.347924 3.636115 2.791290 2.492664 17 C 6.331651 1.347311 4.096965 4.178598 3.823905 18 C 7.069771 2.373684 3.631436 5.068719 4.830965 19 C 6.726322 3.622220 2.371104 4.889992 4.846722 20 C 5.558573 4.075876 1.372001 3.770461 3.888271 21 C 2.811283 5.813154 2.880457 2.395352 2.689339 22 C 1.773034 6.658804 4.191633 2.867221 2.980859 23 C 1.686388 8.398680 6.612809 4.433891 4.366084 24 C 2.562079 8.536149 6.076410 4.900608 4.871621 25 C 3.992969 9.760957 7.080464 6.360226 6.307575 26 C 4.680214 10.832665 8.435393 7.305047 7.218710 27 C 6.059271 12.008806 9.450415 8.645849 8.552038 28 C 6.765637 12.220234 9.305050 9.138562 9.062406 29 C 6.317989 11.287897 8.100384 8.410310 8.362897 30 C 5.009808 10.032138 6.898070 7.026831 6.995412 31 C 8.189781 13.528843 10.549239 10.563331 10.479860 32 H 8.299278 5.821103 5.454974 5.621196 6.152457 33 H 4.982248 6.035447 5.592437 2.744851 3.458505 34 H 4.753440 2.555920 4.535917 2.445711 1.987718 35 H 8.059699 2.593551 4.542103 6.111023 5.810101 36 H 3.759925 6.100037 2.209775 3.376404 3.651819 37 H 2.418988 9.167488 7.680708 5.205720 5.093446 38 H 4.390522 10.865808 8.821009 7.147826 7.047217 39 H 6.744464 12.861948 10.476557 9.427801 9.317602 40 H 7.153478 11.647385 8.232408 9.042922 9.008602 41 H 4.965432 9.367287 5.957715 6.599685 6.600839 42 H 4.921868 6.233092 2.332643 3.303679 4.066720 43 H 3.896021 6.728503 3.889233 2.531034 3.474777 6 7 8 9 10 6 N 0.000000 7 N 2.263226 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012999 6.940191 6.031046 0.000000 10 N 15.563373 14.368521 13.529947 7.604558 0.000000 11 C 1.359442 1.320817 2.081929 8.018144 15.529795 12 C 1.320586 2.207981 1.347262 6.794419 14.312301 13 C 3.595875 2.432568 1.441651 4.670486 12.108489 14 C 4.353339 3.395644 2.484544 3.781292 11.377146 15 C 4.509909 3.317354 2.959256 4.650611 12.068631 16 C 4.496595 3.863591 3.572501 5.578118 12.915284 17 C 5.213900 4.491048 4.565137 6.615644 13.698911 18 C 5.917209 4.715986 5.058030 6.859010 13.676772 19 C 5.894170 4.250487 4.621866 6.150115 12.913719 20 C 5.220853 3.514703 3.597157 5.050546 12.125334 21 C 5.777846 4.609984 3.772378 2.379937 9.932494 22 C 6.743924 5.843770 4.848264 1.341754 8.902515 23 C 8.454477 7.968774 6.805134 2.305916 7.773577 24 C 8.868266 8.023019 6.997479 1.339198 6.859344 25 C 10.290703 9.332232 8.361434 2.437610 5.388119 26 C 11.281016 10.494767 9.443908 3.717445 4.831612 27 C 12.600937 11.718186 10.712231 4.859212 3.508401 28 C 13.014095 11.906155 11.016221 5.060707 2.592666 29 C 12.172985 10.901064 10.110088 4.216385 3.510564 30 C 10.804075 9.579190 8.759198 2.831373 4.832159 31 C 14.418165 13.258049 12.398569 6.458905 1.162731 32 H 2.152029 2.099807 3.124347 8.969723 16.449184 33 H 2.150916 3.234561 2.134241 6.580285 13.999348 34 H 4.309317 4.220034 3.695209 5.783599 13.142283 35 H 6.754969 5.617727 6.069942 7.780321 14.341387 36 H 6.287510 4.767643 4.185640 2.555682 9.728871 37 H 9.168129 8.863948 7.648561 3.342812 7.712137 38 H 11.123643 10.551761 9.416097 4.077112 5.630123 39 H 13.394740 12.620822 11.567140 5.822464 3.490433 40 H 12.674792 11.249273 10.563886 4.854549 3.493546 41 H 10.215844 8.837178 8.122703 2.469032 5.650794 42 H 4.206323 2.497672 2.052073 4.776748 11.983364 43 H 3.977720 3.230551 2.077139 4.553785 11.815868 11 12 13 14 15 11 C 0.000000 12 C 2.089026 0.000000 13 C 3.468176 2.519568 0.000000 14 C 4.330460 3.271133 1.549759 0.000000 15 C 4.198895 3.790870 2.563929 1.565750 0.000000 16 C 4.364013 3.993337 3.597123 2.567327 1.398683 17 C 4.871318 5.000254 4.741451 3.838952 2.400018 18 C 5.271911 5.757535 5.124117 4.369156 2.803415 19 C 5.101201 5.592144 4.448451 3.863200 2.424489 20 C 4.556865 4.673515 3.169343 2.590543 1.396097 21 C 5.682229 4.648079 2.494957 1.478075 2.430711 22 C 6.837569 5.518864 3.566690 2.569448 3.620315 23 C 8.818956 7.166560 5.623601 4.731700 5.848989 24 C 9.025868 7.599813 5.674845 4.793186 5.766260 25 C 10.390080 9.024775 6.994571 6.162937 7.041885 26 C 11.494213 9.988592 8.112306 7.296815 8.250548 27 C 12.761450 11.312122 9.348632 8.557113 9.447091 28 C 13.031115 11.756303 9.609886 8.841809 9.600672 29 C 12.074846 10.956574 8.693043 7.938498 8.590272 30 C 10.731409 9.586880 7.351859 6.564888 7.259512 31 C 14.405077 13.164220 10.982519 10.236558 10.954694 32 H 1.081754 3.133257 4.455788 5.288316 4.952306 33 H 3.149314 1.080255 2.849821 3.380496 4.185494 34 H 4.504907 3.762738 3.832819 2.794970 2.180323 35 H 6.066442 6.719261 6.199824 5.453709 3.888360 36 H 5.965326 5.259343 2.900493 2.194933 2.670826 37 H 9.641372 7.880663 6.534098 5.677289 6.811422 38 H 11.463647 9.820750 8.154993 7.343228 8.388807 39 H 13.626026 12.093799 10.227986 9.444005 10.378277 40 H 12.468598 11.499904 9.146870 8.432922 8.962368 41 H 10.031672 9.049539 6.719664 5.954906 6.524906 42 H 3.745338 3.333628 1.087871 2.177642 2.831497 43 H 4.104850 2.766414 1.092743 2.153861 3.496109 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396973 0.000000 19 C 2.794491 2.390436 1.382604 0.000000 20 C 2.397190 2.728636 2.377663 1.368369 0.000000 21 C 3.548726 4.681712 4.983524 4.271314 2.998203 22 C 4.495468 5.664745 6.085903 5.485588 4.293211 23 C 6.438865 7.629043 8.228315 7.790226 6.663614 24 C 6.547430 7.629766 7.997769 7.392763 6.306884 25 C 7.853000 8.845808 9.093887 8.428747 7.421149 26 C 8.972174 10.000825 10.342818 9.747692 8.731969 27 C 10.198344 11.163893 11.414973 10.776228 9.817222 28 C 10.438588 11.303139 11.383497 10.651084 9.773431 29 C 9.500662 10.301499 10.266986 9.463047 8.626970 30 C 8.175128 9.033501 9.067086 8.281044 7.376180 31 C 11.798404 12.614860 12.633993 11.882313 11.057250 32 H 5.020329 5.269727 5.524352 5.424894 5.116083 33 H 4.322243 5.471970 6.375573 6.260374 5.257578 34 H 1.083497 2.130018 3.399730 3.876512 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383117 36 H 3.946614 4.859646 4.850459 3.901738 2.689962 37 H 7.296595 8.492564 9.170735 8.803577 7.692236 38 H 9.014688 10.111555 10.591802 10.085335 9.027080 39 H 11.078136 12.067616 12.379414 11.783561 10.813577 40 H 9.918197 10.621622 10.446737 9.578574 8.833473 41 H 7.512562 8.303005 8.222583 7.362555 6.496373 42 H 4.064640 5.021512 5.106645 4.184043 2.928916 43 H 4.461956 5.698955 6.165684 5.497714 4.183031 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793473 2.426432 0.000000 24 C 3.530199 2.225305 1.403847 0.000000 25 C 4.808549 3.607037 2.555137 1.471480 0.000000 26 C 6.027080 4.732500 3.021156 2.508767 1.401777 27 C 7.225626 5.990066 4.406330 3.778096 2.422070 28 C 7.419938 6.334709 5.220017 4.266712 2.795454 29 C 6.475100 5.551137 4.972693 3.758088 2.422512 30 C 5.108752 4.166632 3.797096 2.479163 1.402460 31 C 8.799924 7.748875 6.624642 5.696624 4.225389 32 H 6.611778 7.819393 9.858810 10.021034 11.366017 33 H 4.657001 5.279410 6.613158 7.219632 8.664280 34 H 3.877227 4.599902 6.246662 6.585402 7.955016 35 H 6.017037 7.077216 9.166954 8.903315 9.937429 36 H 1.085132 2.089719 4.461061 3.870360 4.928170 37 H 4.839881 3.489367 1.081626 2.239003 2.943576 38 H 6.211143 4.848581 2.715776 2.748125 2.167749 39 H 8.160863 6.878989 5.060032 4.654339 3.405621 40 H 6.955836 6.192716 5.918220 4.626091 3.406605 41 H 4.478470 3.777745 4.071569 2.669276 2.149754 42 H 2.697528 3.892476 6.097632 5.907282 7.101788 43 H 2.767999 3.482202 5.207494 5.381834 6.695875 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401681 0.000000 29 C 2.792543 2.429718 1.402356 0.000000 30 C 2.418178 2.791570 2.410299 1.385228 0.000000 31 C 3.717477 2.450997 1.429936 2.452805 3.717621 32 H 12.501662 13.752744 13.974201 12.974327 11.644948 33 H 9.514078 10.865582 11.425783 10.736424 9.367855 34 H 8.958874 10.240362 10.621303 9.797067 8.451803 35 H 11.181944 12.207816 12.123104 10.990356 9.845693 36 H 6.256324 7.328386 7.316813 6.223665 4.924253 37 H 2.888166 4.222050 5.271232 5.309865 4.320245 38 H 1.084536 2.129350 3.386049 3.876950 3.409169 39 H 2.147804 1.084391 2.158756 3.411808 3.875949 40 H 3.877087 3.411689 2.159236 1.084557 2.147839 41 H 3.397281 3.875627 3.396544 2.146000 1.084118 42 H 8.305636 9.455982 9.566068 8.546606 7.259599 43 H 7.705188 8.955474 9.314017 8.504249 7.179212 31 32 33 34 35 31 C 0.000000 32 H 15.334390 0.000000 33 H 12.844217 4.165237 0.000000 34 H 12.007935 5.233736 3.867787 0.000000 35 H 13.329855 6.172412 7.359965 4.264952 0.000000 36 H 8.634170 6.800803 5.437447 4.512077 5.830890 37 H 6.603201 10.696652 7.221332 6.995141 10.093855 38 H 4.578440 12.500680 9.242673 8.871765 11.459542 39 H 2.673392 14.636404 11.581295 11.051728 13.173294 40 H 2.675689 13.318116 11.366715 10.315171 11.111955 41 H 4.595870 10.899554 8.942449 7.903738 8.988054 42 H 10.889264 4.587798 3.832160 4.534716 6.144816 43 H 10.688478 5.132423 2.761038 4.517440 7.248824 36 37 38 39 40 36 H 0.000000 37 H 5.539571 0.000000 38 H 6.612736 2.215926 0.000000 39 H 8.329731 4.663694 2.451175 0.000000 40 H 6.546593 6.335162 4.961458 4.306652 0.000000 41 H 4.114619 4.804533 4.303423 4.960016 2.478638 42 H 2.676633 7.071658 8.478806 10.388803 8.884187 43 H 3.314611 6.036476 7.667629 9.777210 9.036056 41 42 43 41 H 0.000000 42 H 6.520799 0.000000 43 H 6.667924 1.782172 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148750 0.0583568 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5120643892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000048 -0.000029 0.000017 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3373 2706. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3225 1005. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.57D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 -0.000000436 -0.000000177 2 9 -0.000001130 -0.000000032 0.000000953 3 9 -0.000000110 0.000000522 0.000000566 4 8 -0.000001497 -0.000000667 -0.000000063 5 1 0.000000509 -0.000000095 0.000000065 6 7 -0.000000575 -0.000000549 0.000000250 7 7 -0.000002159 0.000000352 -0.000000752 8 7 0.000000156 0.000000173 -0.000000177 9 7 0.000000251 0.000000037 0.000000026 10 7 0.000001944 0.000000361 0.000000962 11 6 -0.000000978 -0.000000175 -0.000000314 12 6 -0.000002278 -0.000000656 -0.000002037 13 6 0.000000130 0.000000238 -0.000001046 14 6 0.000000536 0.000000022 0.000000064 15 6 -0.000001406 0.000000668 -0.000000548 16 6 -0.000000876 -0.000000243 0.000000442 17 6 -0.000001239 -0.000001269 -0.000000156 18 6 -0.000001528 0.000000867 0.000000722 19 6 -0.000000133 -0.000000033 0.000000764 20 6 -0.000001344 -0.000000732 -0.000001579 21 6 -0.000000287 0.000000013 0.000000759 22 6 0.000000265 0.000000313 -0.000000305 23 6 0.000000422 0.000000252 0.000000598 24 6 0.000001130 -0.000000065 -0.000000794 25 6 0.000000781 -0.000000245 0.000000658 26 6 0.000001269 -0.000000188 0.000000433 27 6 0.000001533 -0.000000473 0.000000539 28 6 0.000001378 0.000000484 0.000000864 29 6 0.000001399 0.000000450 -0.000000203 30 6 0.000000864 0.000000715 0.000000569 31 6 0.000002218 -0.000000252 -0.000000547 32 1 -0.000001543 -0.000000069 -0.000000507 33 1 -0.000000742 0.000000130 -0.000000574 34 1 -0.000000659 0.000000051 0.000000475 35 1 -0.000001065 -0.000000247 0.000000407 36 1 -0.000000005 -0.000000124 -0.000000336 37 1 0.000000785 0.000000226 0.000000071 38 1 0.000001175 0.000000375 0.000000398 39 1 0.000001748 0.000000221 0.000000253 40 1 0.000001366 0.000000019 0.000000228 41 1 0.000000799 -0.000000029 0.000000276 42 1 -0.000000568 -0.000000200 -0.000000611 43 1 -0.000000740 0.000000292 -0.000000616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002278 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 0.000001073 RMS 0.000000257 Search for a local minimum. Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.35D-10 DEPred=-1.42D-10 R= 9.49D-01 Trust test= 9.49D-01 RLast= 1.41D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00052 0.00277 0.00344 0.00629 0.01109 Eigenvalues --- 0.01198 0.01515 0.01541 0.01710 0.01787 Eigenvalues --- 0.01808 0.01833 0.01858 0.02009 0.02063 Eigenvalues --- 0.02064 0.02127 0.02129 0.02132 0.02165 Eigenvalues --- 0.02170 0.02172 0.02199 0.02206 0.02217 Eigenvalues --- 0.02292 0.02370 0.02418 0.02474 0.02497 Eigenvalues --- 0.02524 0.03759 0.04541 0.04726 0.05526 Eigenvalues --- 0.05627 0.06273 0.06532 0.07028 0.07288 Eigenvalues --- 0.07635 0.08405 0.09427 0.11626 0.12803 Eigenvalues --- 0.15136 0.15726 0.15804 0.15934 0.15983 Eigenvalues --- 0.16002 0.16005 0.16013 0.16034 0.16104 Eigenvalues --- 0.16223 0.16598 0.18930 0.20530 0.22045 Eigenvalues --- 0.22634 0.22959 0.23174 0.23680 0.23882 Eigenvalues --- 0.23913 0.24166 0.24316 0.24830 0.25022 Eigenvalues --- 0.25055 0.25186 0.25454 0.25841 0.26529 Eigenvalues --- 0.27350 0.28167 0.31759 0.32881 0.34205 Eigenvalues --- 0.34417 0.34714 0.34959 0.35192 0.35317 Eigenvalues --- 0.35357 0.35380 0.35447 0.35527 0.35731 Eigenvalues --- 0.35822 0.35899 0.36479 0.36752 0.39049 Eigenvalues --- 0.39780 0.41092 0.41303 0.41757 0.42366 Eigenvalues --- 0.43200 0.44464 0.44874 0.45440 0.46284 Eigenvalues --- 0.46492 0.46586 0.46658 0.47411 0.48617 Eigenvalues --- 0.49055 0.50638 0.51525 0.52049 0.52310 Eigenvalues --- 0.53626 0.54112 0.54914 0.56391 0.57412 Eigenvalues --- 0.59829 0.65641 1.26785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.92490999D-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= 5.17542544D-04 Quartic linear search produced a step of -0.16186. Iteration 1 RMS(Cart)= 0.00006285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 0.00000 -0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 -0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82732 -0.00000 -0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 -0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 -0.00000 0.00000 2.56897 R8 2.49555 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 0.00000 -0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 -0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 -0.00000 0.00000 -0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 -0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 -0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 0.00000 -0.00000 0.00000 0.00000 2.95884 R22 2.79316 0.00000 -0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 -0.00000 0.00000 -0.00000 2.62192 R26 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05944 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 -0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78069 0.00000 -0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65027 0.00000 -0.00000 0.00000 0.00000 2.65027 R38 2.61938 -0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04948 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R46 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 0.00000 -0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A4 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 -0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 -0.00000 0.00000 0.00000 1.95837 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15125 -0.00000 -0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 0.00000 -0.00000 0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 0.00000 0.00000 2.14168 A15 1.95935 -0.00000 -0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 0.00000 -0.00000 0.00000 0.00000 1.87823 A17 1.90788 0.00000 0.00000 0.00000 0.00000 1.90788 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.88391 -0.00000 -0.00000 -0.00000 -0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A21 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 -0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 -0.00000 0.00000 0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 0.00000 -0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A28 2.12755 -0.00000 -0.00000 -0.00000 -0.00000 2.12755 A29 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 A30 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 -0.00000 -0.00000 -0.00000 -0.00000 2.13608 A32 2.06947 0.00000 0.00000 0.00000 0.00000 2.06948 A33 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 A34 2.08993 0.00000 0.00000 -0.00000 0.00000 2.08993 A35 2.12725 -0.00000 -0.00000 -0.00000 -0.00000 2.12725 A36 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A37 2.06594 -0.00000 -0.00000 0.00000 -0.00000 2.06594 A38 2.14522 0.00000 0.00000 -0.00000 -0.00000 2.14522 A39 2.08749 -0.00000 -0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 -0.00000 -0.00000 0.00000 0.00000 2.05201 A41 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09130 A42 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A43 2.23073 -0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 -0.00000 -0.00000 -0.00000 2.04175 A45 2.01068 0.00000 -0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 -0.00000 -0.00000 1.96644 A47 2.19062 -0.00000 -0.00000 0.00000 0.00000 2.19062 A48 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 -0.00000 -0.00000 -0.00000 -0.00000 2.09872 A51 2.23517 -0.00000 -0.00000 0.00000 0.00000 2.23517 A52 1.99657 0.00000 -0.00000 0.00000 0.00000 1.99657 A53 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18847 -0.00000 0.00000 0.00000 0.00000 2.18847 A55 2.12290 0.00000 -0.00000 0.00000 0.00000 2.12290 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 -0.00000 -0.00000 0.00000 0.00000 2.10545 A59 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 -0.00000 -0.00000 -0.00000 -0.00000 2.08963 A62 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09257 -0.00000 -0.00000 -0.00000 -0.00000 2.09257 A66 2.09430 -0.00000 -0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 -0.00000 0.00000 -0.00000 2.08891 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 0.00000 -0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 0.00000 -0.00000 -0.00000 3.08185 D3 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13553 0.00000 -0.00000 0.00001 0.00001 3.13554 D5 -2.88481 0.00000 -0.00000 0.00000 0.00000 -2.88481 D6 -0.78401 -0.00000 0.00000 0.00000 0.00000 -0.78401 D7 1.29161 0.00000 -0.00000 0.00000 -0.00000 1.29161 D8 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D9 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D10 -0.00459 -0.00000 -0.00000 -0.00000 -0.00001 -0.00460 D11 3.13842 0.00000 0.00000 0.00000 0.00000 3.13843 D12 -0.00372 -0.00000 -0.00000 -0.00001 -0.00001 -0.00373 D13 -3.11377 -0.00000 -0.00000 -0.00001 -0.00001 -3.11378 D14 0.00085 0.00000 0.00000 0.00000 0.00001 0.00086 D15 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D16 0.00552 0.00000 0.00001 0.00001 0.00001 0.00553 D17 -3.13742 0.00000 0.00000 0.00000 0.00000 -3.13742 D18 3.11223 0.00000 0.00000 0.00001 0.00001 3.11224 D19 -0.03071 -0.00000 -0.00000 -0.00000 -0.00000 -0.03071 D20 1.78290 0.00000 -0.00000 0.00001 0.00001 1.78291 D21 -0.33351 0.00000 -0.00000 0.00001 0.00001 -0.33351 D22 -2.41033 -0.00000 -0.00000 0.00001 0.00000 -2.41032 D23 -1.32038 0.00000 -0.00000 0.00001 0.00001 -1.32037 D24 2.84639 0.00000 -0.00000 0.00001 0.00001 2.84640 D25 0.76958 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-2.18248 0.00000 0.00000 0.00001 0.00001 -2.18247 D44 1.01487 0.00000 0.00000 0.00001 0.00001 1.01488 D45 0.10822 -0.00000 0.00000 -0.00000 -0.00000 0.10821 D46 -3.02646 -0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 0.00000 -0.00001 -0.00001 -1.93952 D48 1.20900 -0.00000 0.00000 -0.00000 -0.00000 1.20899 D49 2.24434 0.00000 -0.00000 -0.00000 -0.00001 2.24434 D50 -0.89033 0.00000 -0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D53 -0.02218 -0.00000 -0.00000 0.00000 0.00000 -0.02218 D54 3.05854 -0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05643 -0.00000 0.00000 -0.00001 -0.00001 0.05642 D56 -3.12506 0.00000 0.00000 -0.00001 -0.00001 -3.12507 D57 -3.03036 -0.00000 0.00000 -0.00001 -0.00001 -3.03037 D58 0.07133 0.00000 0.00000 -0.00001 -0.00001 0.07132 D59 3.14004 0.00000 -0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 0.00000 0.00000 -0.05610 D61 0.05698 0.00000 -0.00000 0.00001 0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 0.00001 0.00001 -3.13917 D63 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08884 -0.00000 0.00000 -0.00001 -0.00001 0.08883 D65 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99743 -0.00000 0.00000 -0.00001 -0.00001 -2.99744 D67 -0.03817 -0.00000 -0.00000 -0.00000 -0.00000 -0.03817 D68 3.04365 0.00000 -0.00000 0.00001 0.00000 3.04366 D69 3.06010 0.00000 0.00000 0.00001 0.00001 3.06011 D70 -0.04073 0.00000 -0.00000 0.00001 0.00001 -0.04072 D71 0.07909 0.00000 -0.00000 0.00001 0.00001 0.07910 D72 -3.12046 0.00000 0.00000 0.00001 0.00001 -3.12045 D73 -3.06932 0.00000 -0.00000 0.00001 0.00001 -3.06931 D74 0.01432 0.00000 -0.00000 0.00001 0.00001 0.01433 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 -0.00000 -0.00000 0.00000 0.00000 3.13591 D77 -3.12929 0.00000 0.00000 -0.00001 -0.00001 -3.12930 D78 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D79 -3.08412 0.00000 0.00001 -0.00012 -0.00011 -3.08423 D80 0.05769 0.00000 0.00001 -0.00011 -0.00011 0.05758 D81 0.06825 0.00000 0.00001 -0.00012 -0.00011 0.06813 D82 -3.07312 0.00000 0.00001 -0.00012 -0.00011 -3.07324 D83 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 -0.00000 0.00000 -0.00001 -0.00001 0.00765 D85 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 0.00000 0.00000 -0.00001 -0.00001 -3.13416 D87 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 -0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 -0.00000 0.00000 0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13585 -0.00000 -0.00000 0.00001 0.00001 3.13585 D94 -0.00413 -0.00000 -0.00000 0.00001 0.00001 -0.00412 D95 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D103 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.620696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190802 5.351051 7.722678 2 9 0 -0.346973 7.425014 1.447981 3 9 0 2.943190 10.163507 4.810390 4 8 0 2.714698 5.927659 5.037729 5 1 0 1.767665 5.738988 4.987037 6 7 0 5.186653 6.077113 1.638959 7 7 0 4.918767 8.142628 2.524442 8 7 0 4.749112 7.192604 3.471850 9 7 0 1.876168 7.723246 8.748037 10 7 0 -0.092505 9.153343 15.952787 11 6 0 5.178815 7.423028 1.447823 12 6 0 4.908225 5.971405 2.925524 13 6 0 4.407264 7.546955 4.826815 14 6 0 2.904816 7.320194 5.131741 15 6 0 2.007753 8.102976 4.114829 16 6 0 1.191515 7.401569 3.221467 17 6 0 0.433234 8.113910 2.303517 18 6 0 0.411639 9.510652 2.290001 19 6 0 1.249523 10.194577 3.151274 20 6 0 2.041001 9.495554 4.021540 21 6 0 2.552382 7.841328 6.469245 22 6 0 2.197658 7.119381 7.593785 23 6 0 1.760682 5.499350 9.346534 24 6 0 1.637699 6.844243 9.729840 25 6 0 1.268976 7.317086 11.073611 26 6 0 1.079194 6.427035 12.139805 27 6 0 0.728944 6.894949 13.396667 28 6 0 0.563724 8.271213 13.604782 29 6 0 0.753300 9.170638 12.545680 30 6 0 1.102918 8.692196 11.293595 31 6 0 0.201907 8.757813 14.899781 32 1 0 5.376319 7.887507 0.491036 33 1 0 4.813771 5.059489 3.496872 34 1 0 1.170357 6.318994 3.182099 35 1 0 -0.304531 10.011196 1.638670 36 1 0 2.563649 8.918917 6.596466 37 1 0 1.608652 4.616550 9.952724 38 1 0 1.207280 5.358993 12.001620 39 1 0 0.584235 6.201361 14.217580 40 1 0 0.625366 10.235101 12.709434 41 1 0 1.250815 9.379888 10.468661 42 1 0 4.662618 8.595045 4.967405 43 1 0 4.987721 6.931754 5.518683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079085 0.000000 3 F 5.675143 5.443373 0.000000 4 O 2.795692 4.949969 4.248094 0.000000 5 H 2.795223 4.454132 4.581422 0.966973 0.000000 6 N 6.820111 5.698626 5.638238 4.205298 4.797232 7 N 6.500488 5.422339 3.634889 4.010065 4.665973 8 N 5.292052 5.488183 3.725495 2.861976 3.646618 9 N 2.603395 7.636891 4.753785 4.206382 4.253724 10 N 9.349097 14.609629 11.592622 11.722795 11.634677 11 C 7.252248 5.525789 4.880072 4.603849 5.195957 12 C 5.548144 5.649179 4.998780 3.045470 3.763904 13 C 4.256844 5.833880 2.998354 2.351890 3.203420 14 C 3.331710 4.914795 2.861673 1.408594 1.953013 15 C 4.541274 3.621664 2.367411 2.466479 2.531170 16 C 5.046196 2.347924 3.636117 2.791290 2.492661 17 C 6.331646 1.347310 4.096966 4.178598 3.823904 18 C 7.069772 2.373684 3.631436 5.068720 4.830968 19 C 6.726327 3.622221 2.371105 4.889994 4.846727 20 C 5.558577 4.075876 1.372002 3.770462 3.888275 21 C 2.811283 5.813146 2.880460 2.395353 2.689341 22 C 1.773035 6.658789 4.191636 2.867221 2.980858 23 C 1.686388 8.398662 6.612812 4.433891 4.366084 24 C 2.562079 8.536123 6.076414 4.900608 4.871618 25 C 3.992970 9.760926 7.080469 6.360227 6.307572 26 C 4.680217 10.832590 8.435403 7.305049 7.218690 27 C 6.059274 12.008732 9.450423 8.645849 8.552021 28 C 6.765640 12.220198 9.305051 9.138563 9.062404 29 C 6.317991 11.287902 8.100378 8.410311 8.362909 30 C 5.009810 10.032151 6.898066 7.026832 6.995427 31 C 8.189783 13.528805 10.549238 10.563331 10.479857 32 H 8.299263 5.821145 5.455008 5.621179 6.152442 33 H 4.982209 6.035474 5.592442 2.744826 3.458479 34 H 4.753428 2.555922 4.535917 2.445709 1.987708 35 H 8.059702 2.593551 4.542103 6.111025 5.810105 36 H 3.759926 6.100030 2.209779 3.376404 3.651821 37 H 2.418987 9.167474 7.680711 5.205720 5.093447 38 H 4.390527 10.865700 8.821028 7.147830 7.047184 39 H 6.744467 12.861848 10.476569 9.427802 9.317575 40 H 7.153480 11.647419 8.232395 9.042922 9.008623 41 H 4.965433 9.367343 5.957703 6.599686 6.600870 42 H 4.921880 6.233083 2.332630 3.303678 4.066718 43 H 3.896019 6.728513 3.889218 2.531039 3.474780 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189806 1.352371 0.000000 9 N 8.012992 6.940203 6.031048 0.000000 10 N 15.563366 14.368536 13.529950 7.604556 0.000000 11 C 1.359442 1.320817 2.081927 8.018150 15.529803 12 C 1.320585 2.207982 1.347262 6.794407 14.312288 13 C 3.595873 2.432566 1.441650 4.670493 12.108495 14 C 4.353339 3.395645 2.484542 3.781291 11.377144 15 C 4.509929 3.317364 2.959265 4.650604 12.068620 16 C 4.496626 3.863602 3.572514 5.578100 12.915260 17 C 5.213940 4.491062 4.565152 6.615626 13.698883 18 C 5.917247 4.716000 5.058042 6.859000 13.676752 19 C 5.894201 4.250502 4.621875 6.150115 12.913711 20 C 5.220877 3.514719 3.597166 5.050547 12.125330 21 C 5.777846 4.609992 3.772380 2.379937 9.932491 22 C 6.743913 5.843775 4.848261 1.341754 8.902514 23 C 8.454454 7.968773 6.805126 2.305916 7.773580 24 C 8.868253 8.023027 6.997477 1.339198 6.859345 25 C 10.290693 9.332244 8.361436 2.437610 5.388119 26 C 11.281021 10.494798 9.443932 3.717448 4.831611 27 C 12.600941 11.718216 10.712252 4.859214 3.508400 28 C 13.014087 11.906169 11.016224 5.060707 2.592666 29 C 12.172965 10.901061 10.110071 4.216382 3.510564 30 C 10.804053 9.579185 8.759179 2.831369 4.832159 31 C 14.418157 13.258063 12.398571 6.458904 1.162731 32 H 2.152029 2.099805 3.124345 8.969733 16.449198 33 H 2.150915 3.234562 2.134242 6.580262 13.999322 34 H 4.309341 4.220039 3.695218 5.783576 13.142253 35 H 6.755007 5.617738 6.069952 7.780313 14.341367 36 H 6.287517 4.767660 4.185646 2.555684 9.728867 37 H 9.168098 8.863941 7.648547 3.342812 7.712145 38 H 11.123661 10.551808 9.416140 4.077120 5.630120 39 H 13.394752 12.620862 11.567173 5.822467 3.490432 40 H 12.674763 11.249258 10.563855 4.854544 3.493548 41 H 10.215810 8.837154 8.122663 2.469024 5.650794 42 H 4.206322 2.497671 2.052074 4.776768 11.983385 43 H 3.977718 3.230549 2.077138 4.553783 11.815865 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519568 0.000000 14 C 4.330462 3.271127 1.549758 0.000000 15 C 4.198915 3.790881 2.563929 1.565752 0.000000 16 C 4.364039 3.993355 3.597126 2.567327 1.398683 17 C 4.871352 5.000276 4.741453 3.838952 2.400017 18 C 5.271946 5.757555 5.124114 4.369156 2.803414 19 C 5.101232 5.592159 4.448445 3.863201 2.424489 20 C 4.556891 4.673526 3.169338 2.590544 1.396096 21 C 5.682236 4.648071 2.494959 1.478076 2.430710 22 C 6.837569 5.518848 3.566694 2.569447 3.620312 23 C 8.818945 7.166535 5.623606 4.731701 5.848986 24 C 9.025868 7.599796 5.674852 4.793185 5.766254 25 C 10.390084 9.024761 6.994580 6.162937 7.041878 26 C 11.494232 9.988596 8.112342 7.296820 8.250529 27 C 12.761469 11.312124 9.348664 8.557117 9.447073 28 C 13.031122 11.756290 9.609894 8.841808 9.600663 29 C 12.074840 10.956546 8.693025 7.938492 8.590274 30 C 10.731400 9.586849 7.351839 6.564882 7.259517 31 C 14.405084 13.164206 10.982525 10.236556 10.954683 32 H 1.081754 3.133256 4.455785 5.288319 4.952327 33 H 3.149313 1.080255 2.849822 3.380487 4.185501 34 H 4.504924 3.762752 3.832824 2.794969 2.180323 35 H 6.066476 6.719281 6.199820 5.453710 3.888359 36 H 5.965341 5.259342 2.900493 2.194933 2.670824 37 H 9.641354 7.880631 6.534099 5.677288 6.811421 38 H 11.463680 9.820772 8.155054 7.343240 8.388782 39 H 13.626053 12.093812 10.228032 9.444011 10.378252 40 H 12.468582 11.499864 9.146834 8.432912 8.962376 41 H 10.031650 9.049493 6.719616 5.954895 6.524924 42 H 3.745336 3.333629 1.087871 2.177641 2.831488 43 H 4.104847 2.766417 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433941 1.396974 0.000000 19 C 2.794492 2.390437 1.382604 0.000000 20 C 2.397190 2.728636 2.377662 1.368368 0.000000 21 C 3.548720 4.681707 4.983523 4.271317 2.998206 22 C 4.495456 5.664734 6.085899 5.485590 4.293213 23 C 6.438853 7.629032 8.228311 7.790230 6.663617 24 C 6.547413 7.629748 7.997759 7.392763 6.306885 25 C 7.852980 8.845786 9.093874 8.428745 7.421149 26 C 8.972129 10.000769 10.342773 9.747670 8.731960 27 C 10.198300 11.163838 11.414929 10.776206 9.817212 28 C 10.438565 11.303113 11.383479 10.651079 9.773428 29 C 9.500663 10.301506 10.267000 9.463062 8.626976 30 C 8.175135 9.033515 9.067108 8.281065 7.376190 31 C 11.798379 12.614832 12.633974 11.882306 11.057245 32 H 5.020356 5.269766 5.524394 5.424932 5.116114 33 H 4.322259 5.471991 6.375591 6.260386 5.257586 34 H 1.083497 2.130019 3.399731 3.876514 3.399002 35 H 3.399053 2.141498 1.089806 2.176393 3.383117 36 H 3.946608 4.859641 4.850457 3.901740 2.689965 37 H 7.296585 8.492556 9.170735 8.803583 7.692240 38 H 9.014625 10.111475 10.591735 10.085300 9.027066 39 H 11.078077 12.067541 12.379351 11.783527 10.813562 40 H 9.918214 10.621651 10.446774 9.578603 8.833486 41 H 7.512595 8.303054 8.222639 7.362599 6.496395 42 H 4.064633 5.021502 5.106629 4.184024 2.928900 43 H 4.461962 5.698959 6.165682 5.497705 4.183022 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793473 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808549 3.607038 2.555139 1.471481 0.000000 26 C 6.027085 4.732505 3.021157 2.508769 1.401777 27 C 7.225630 5.990069 4.406332 3.778098 2.422070 28 C 7.419936 6.334709 5.220020 4.266713 2.795455 29 C 6.475092 5.551134 4.972697 3.758089 2.422512 30 C 5.108745 4.166629 3.797100 2.479163 1.402461 31 C 8.799921 7.748875 6.624645 5.696625 4.225389 32 H 6.611788 7.819396 9.858802 10.021037 11.366026 33 H 4.656986 5.279385 6.613121 7.219604 8.664254 34 H 3.877218 4.599885 6.246643 6.585378 7.954990 35 H 6.017037 7.077213 9.166953 8.903308 9.937418 36 H 1.085132 2.089720 4.461062 3.870360 4.928171 37 H 4.839880 3.489367 1.081626 2.239004 2.943580 38 H 6.211156 4.848590 2.715776 2.748129 2.167750 39 H 8.160869 6.878993 5.060033 4.654341 3.405621 40 H 6.955825 6.192712 5.918224 4.626091 3.406606 41 H 4.478456 3.777739 4.071573 2.669275 2.149754 42 H 2.697538 3.892491 6.097649 5.907303 7.101812 43 H 2.767990 3.482198 5.207494 5.381835 6.695877 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401681 0.000000 29 C 2.792543 2.429718 1.402356 0.000000 30 C 2.418178 2.791570 2.410299 1.385228 0.000000 31 C 3.717476 2.450996 1.429935 2.452805 3.717620 32 H 12.501683 13.752766 13.974213 12.974328 11.644946 33 H 9.514071 10.865573 11.425757 10.736382 9.367812 34 H 8.958821 10.240310 10.621275 9.797064 8.451805 35 H 11.181894 12.207766 12.123088 10.990379 9.845723 36 H 6.256332 7.328392 7.316811 6.223655 4.924243 37 H 2.888166 4.222053 5.271239 5.309874 4.320254 38 H 1.084535 2.129348 3.386048 3.876950 3.409169 39 H 2.147804 1.084391 2.158756 3.411809 3.875948 40 H 3.877087 3.411690 2.159237 1.084557 2.147839 41 H 3.397280 3.875627 3.396544 2.146000 1.084117 42 H 8.305692 9.456033 9.566090 8.546597 7.259586 43 H 7.705231 8.955510 9.314016 8.504211 7.179169 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844191 4.165237 0.000000 34 H 12.007906 5.233753 3.867803 0.000000 35 H 13.329836 6.172453 7.359982 4.264953 0.000000 36 H 8.634166 6.800823 5.437437 4.512068 5.830889 37 H 6.603209 10.696636 7.221289 6.995125 10.093858 38 H 4.578438 12.500713 9.242685 8.871692 11.459464 39 H 2.673391 14.636433 11.581297 11.051661 13.173220 40 H 2.675690 13.318108 11.366662 10.315184 11.112006 41 H 4.595869 10.899541 8.942391 7.903767 8.988125 42 H 10.889285 4.587795 3.832163 4.534712 6.144798 43 H 10.688476 5.132418 2.761042 4.517451 7.248821 36 37 38 39 40 36 H 0.000000 37 H 5.539571 0.000000 38 H 6.612752 2.215919 0.000000 39 H 8.329740 4.663695 2.451173 0.000000 40 H 6.546577 6.335173 4.961457 4.306652 0.000000 41 H 4.114599 4.804542 4.303424 4.960016 2.478637 42 H 2.676641 7.071671 8.478890 10.388872 8.884155 43 H 3.314598 6.036472 7.667710 9.777268 9.035992 41 42 43 41 H 0.000000 42 H 6.520751 0.000000 43 H 6.667841 1.782172 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148731 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117450909 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000083 -0.000046 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2510 2426. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3228 1011. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 -0.000000177 0.000000063 2 9 -0.000001240 -0.000000135 0.000000727 3 9 -0.000000245 0.000000179 0.000000073 4 8 -0.000001023 -0.000000393 0.000000253 5 1 0.000000007 -0.000000059 0.000000152 6 7 -0.000001273 -0.000000157 -0.000000734 7 7 -0.000000895 -0.000000383 -0.000000683 8 7 -0.000001209 0.000000093 -0.000000053 9 7 0.000000489 -0.000000003 -0.000000036 10 7 0.000002076 0.000000265 0.000000687 11 6 -0.000001191 0.000000069 -0.000000977 12 6 -0.000000730 -0.000000064 -0.000000933 13 6 -0.000000345 -0.000000161 -0.000000537 14 6 -0.000000257 0.000000299 -0.000000043 15 6 -0.000000854 0.000000036 -0.000000117 16 6 -0.000000785 0.000000082 0.000000228 17 6 -0.000001146 -0.000000409 -0.000000006 18 6 -0.000001211 0.000000015 0.000000459 19 6 -0.000000612 0.000000094 0.000000416 20 6 -0.000001063 -0.000000411 -0.000000596 21 6 -0.000000112 -0.000000331 0.000000011 22 6 0.000000267 0.000000275 0.000000016 23 6 0.000000534 0.000000202 0.000000051 24 6 0.000000715 0.000000013 0.000000035 25 6 0.000000931 0.000000021 0.000000377 26 6 0.000001365 -0.000000016 0.000000168 27 6 0.000001490 0.000000070 0.000000558 28 6 0.000001560 0.000000185 0.000000480 29 6 0.000001305 0.000000299 0.000000209 30 6 0.000000918 0.000000158 0.000000248 31 6 0.000001922 0.000000003 0.000000050 32 1 -0.000001536 -0.000000144 -0.000000728 33 1 -0.000000800 0.000000101 -0.000000512 34 1 -0.000000888 -0.000000050 0.000000378 35 1 -0.000001254 -0.000000227 0.000000515 36 1 -0.000000088 -0.000000000 -0.000000242 37 1 0.000000733 0.000000081 0.000000147 38 1 0.000001217 0.000000193 0.000000314 39 1 0.000001735 0.000000188 0.000000325 40 1 0.000001343 0.000000066 0.000000272 41 1 0.000000800 0.000000054 0.000000196 42 1 -0.000000456 -0.000000075 -0.000000611 43 1 -0.000000325 0.000000155 -0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002076 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000110 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= 1.37D-10 DEPred=-1.62D-11 R=-8.45D+00 Trust test=-8.45D+00 RLast= 2.35D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00063 0.00300 0.00336 0.00645 0.01078 Eigenvalues --- 0.01196 0.01486 0.01522 0.01712 0.01787 Eigenvalues --- 0.01796 0.01809 0.01849 0.02009 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02137 0.02167 Eigenvalues --- 0.02171 0.02174 0.02199 0.02206 0.02220 Eigenvalues --- 0.02293 0.02385 0.02413 0.02477 0.02499 Eigenvalues --- 0.02526 0.03823 0.04609 0.04729 0.05530 Eigenvalues --- 0.05597 0.06244 0.06538 0.07014 0.07298 Eigenvalues --- 0.07654 0.08404 0.09379 0.11682 0.12772 Eigenvalues --- 0.15065 0.15677 0.15798 0.15941 0.15982 Eigenvalues --- 0.16002 0.16005 0.16016 0.16021 0.16113 Eigenvalues --- 0.16226 0.16568 0.18840 0.20566 0.22048 Eigenvalues --- 0.22642 0.22967 0.23182 0.23685 0.23873 Eigenvalues --- 0.23938 0.24182 0.24299 0.24770 0.25002 Eigenvalues --- 0.25054 0.25147 0.25440 0.25828 0.26454 Eigenvalues --- 0.27262 0.28105 0.31695 0.32956 0.34200 Eigenvalues --- 0.34380 0.34716 0.34959 0.35192 0.35317 Eigenvalues --- 0.35358 0.35392 0.35447 0.35528 0.35709 Eigenvalues --- 0.35813 0.35902 0.36278 0.36650 0.39265 Eigenvalues --- 0.39691 0.40795 0.41219 0.41729 0.42365 Eigenvalues --- 0.43243 0.44349 0.44658 0.45423 0.45756 Eigenvalues --- 0.46412 0.46471 0.46664 0.46977 0.48507 Eigenvalues --- 0.49071 0.50365 0.51462 0.51809 0.52126 Eigenvalues --- 0.53616 0.54080 0.54701 0.56043 0.57100 Eigenvalues --- 0.59754 0.65643 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.70191952D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.25015853D-04 Quartic linear search produced a step of -0.91971. Iteration 1 RMS(Cart)= 0.00024109 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 3.35055 0.00000 -0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 -0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 0.00000 1.82731 R6 2.66186 0.00000 -0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 0.00000 -0.00000 0.00000 -0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 0.00000 -0.00000 0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 0.00000 -0.00000 0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92862 0.00000 0.00000 -0.00000 0.00000 2.92862 R19 2.05578 -0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 0.00000 -0.00000 0.00000 0.00000 2.95884 R22 2.79316 -0.00000 -0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 -0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 0.00000 2.61274 R29 2.05943 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65288 R34 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 0.00000 -0.00000 0.00000 -0.00000 2.78070 R36 2.64897 -0.00000 -0.00000 0.00000 0.00000 2.64897 R37 2.65027 0.00000 -0.00000 0.00000 -0.00000 2.65027 R38 2.61938 0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04948 R40 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04869 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 0.00000 -0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 0.00000 0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 -0.00000 -0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 -0.00000 -0.00000 -0.00000 2.25483 A8 1.95837 -0.00000 -0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 -0.00000 0.00000 0.00000 2.01078 A10 2.15126 0.00000 -0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 -0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 0.00000 0.00000 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 0.00000 1.95935 A16 1.87823 -0.00000 -0.00000 0.00000 0.00000 1.87823 A17 1.90788 0.00000 -0.00000 -0.00000 -0.00000 1.90788 A18 1.92102 0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 0.00000 -0.00000 0.00000 1.83627 A22 1.95365 0.00000 -0.00000 -0.00000 -0.00000 1.95365 A23 1.95710 -0.00000 -0.00000 0.00000 0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 -0.00000 -0.00000 -0.00000 1.93651 A26 1.84921 0.00000 0.00000 0.00000 0.00001 1.84921 A27 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12755 -0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06171 0.00000 -0.00000 0.00000 0.00000 2.06171 A30 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 -0.00000 0.00000 -0.00000 -0.00000 2.13608 A32 2.06948 0.00000 -0.00000 0.00000 0.00000 2.06948 A33 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 A34 2.08993 0.00000 -0.00000 -0.00000 -0.00000 2.08993 A35 2.12725 -0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07052 0.00000 -0.00000 0.00000 -0.00000 2.07052 A37 2.06594 -0.00000 0.00000 -0.00000 0.00000 2.06594 A38 2.14522 0.00000 0.00000 -0.00000 -0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 -0.00000 -0.00000 0.00000 0.00000 2.05201 A41 2.09130 -0.00000 0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 0.00000 -0.00000 0.00000 0.00000 2.13919 A43 2.23073 -0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 A45 2.01069 0.00000 -0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 -0.00000 -0.00000 -0.00000 2.19062 A48 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 -0.00000 0.00000 0.00001 0.00001 2.09873 A51 2.23517 -0.00000 -0.00000 -0.00001 -0.00001 2.23516 A52 1.99657 0.00000 -0.00000 0.00000 0.00000 1.99658 A53 2.09810 0.00000 0.00000 0.00000 0.00001 2.09811 A54 2.18847 -0.00000 -0.00000 -0.00001 -0.00001 2.18846 A55 2.12290 -0.00000 -0.00000 -0.00000 -0.00001 2.12290 A56 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A58 2.10545 -0.00000 -0.00000 -0.00000 -0.00000 2.10545 A59 2.10876 0.00000 -0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 -0.00000 0.00000 0.00000 0.00001 2.06897 A61 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A62 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A63 2.09426 0.00000 -0.00000 0.00000 -0.00000 2.09426 A64 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A65 2.09257 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A70 2.10635 0.00000 -0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 0.00000 2.07882 A72 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A73 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 0.00000 -0.00001 -0.00001 3.08184 D3 0.00102 0.00000 -0.00000 -0.00001 -0.00001 0.00101 D4 3.13554 0.00000 -0.00001 -0.00003 -0.00004 3.13551 D5 -2.88481 0.00000 -0.00000 0.00000 -0.00000 -2.88481 D6 -0.78401 -0.00000 -0.00000 -0.00000 -0.00000 -0.78401 D7 1.29161 0.00000 0.00000 0.00000 0.00000 1.29162 D8 0.00231 -0.00000 -0.00000 0.00000 -0.00000 0.00231 D9 3.13650 0.00000 -0.00000 0.00000 0.00000 3.13650 D10 -0.00460 0.00000 0.00001 -0.00001 -0.00000 -0.00460 D11 3.13843 -0.00000 -0.00000 0.00000 0.00000 3.13843 D12 -0.00373 0.00000 0.00001 -0.00001 -0.00000 -0.00373 D13 -3.11378 -0.00000 0.00001 -0.00001 -0.00000 -3.11378 D14 0.00086 -0.00000 -0.00000 0.00001 0.00000 0.00086 D15 -3.13347 -0.00000 -0.00000 0.00000 0.00000 -3.13347 D16 0.00553 -0.00000 -0.00001 0.00001 0.00000 0.00553 D17 -3.13742 -0.00000 -0.00000 0.00000 -0.00000 -3.13742 D18 3.11224 -0.00000 -0.00001 0.00001 0.00000 3.11225 D19 -0.03071 0.00000 0.00000 0.00000 0.00000 -0.03070 D20 1.78291 -0.00000 -0.00001 0.00000 -0.00001 1.78290 D21 -0.33351 0.00000 -0.00001 0.00000 -0.00001 -0.33351 D22 -2.41032 0.00000 -0.00000 -0.00000 -0.00001 -2.41033 D23 -1.32037 -0.00000 -0.00001 0.00000 -0.00001 -1.32038 D24 2.84640 0.00000 -0.00001 0.00000 -0.00001 2.84639 D25 0.76958 0.00000 -0.00001 -0.00000 -0.00001 0.76957 D26 0.01009 0.00000 0.00000 0.00001 0.00001 0.01009 D27 -3.08039 0.00000 -0.00000 0.00002 0.00002 -3.08037 D28 -0.00947 -0.00000 -0.00000 -0.00001 -0.00001 -0.00948 D29 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14141 D30 1.13977 0.00000 0.00002 -0.00004 -0.00002 1.13975 D31 -0.97448 0.00000 0.00002 -0.00003 -0.00002 -0.97450 D32 -3.02317 0.00000 0.00002 -0.00004 -0.00002 -3.02319 D33 -3.05174 0.00000 0.00002 -0.00003 -0.00001 -3.05175 D34 1.11720 -0.00000 0.00002 -0.00003 -0.00001 1.11719 D35 -0.93149 -0.00000 0.00002 -0.00003 -0.00002 -0.93151 D36 -0.96410 0.00000 0.00002 -0.00003 -0.00002 -0.96411 D37 -3.07835 -0.00000 0.00002 -0.00003 -0.00001 -3.07836 D38 1.15615 -0.00000 0.00002 -0.00003 -0.00002 1.15613 D39 -0.04414 -0.00000 -0.00001 0.00001 -0.00000 -0.04414 D40 -3.12998 -0.00000 -0.00001 0.00001 -0.00000 -3.12998 D41 1.99922 0.00000 -0.00001 0.00000 -0.00001 1.99922 D42 -1.08662 0.00000 -0.00001 0.00001 -0.00000 -1.08662 D43 -2.18247 0.00000 -0.00001 0.00000 -0.00001 -2.18247 D44 1.01488 0.00000 -0.00001 0.00000 -0.00001 1.01487 D45 0.10821 -0.00000 0.00000 0.00001 0.00001 0.10822 D46 -3.02646 -0.00000 0.00000 -0.00000 0.00000 -3.02646 D47 -1.93952 -0.00000 0.00001 0.00001 0.00002 -1.93951 D48 1.20899 -0.00000 0.00000 0.00000 0.00000 1.20900 D49 2.24434 0.00000 0.00001 0.00001 0.00002 2.24435 D50 -0.89033 0.00000 0.00000 0.00000 0.00000 -0.89033 D51 -3.11011 0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D53 -0.02218 -0.00000 -0.00000 0.00000 -0.00000 -0.02218 D54 3.05854 0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05642 -0.00000 0.00001 -0.00001 -0.00000 0.05641 D56 -3.12507 0.00000 0.00001 -0.00001 -0.00000 -3.12507 D57 -3.03037 -0.00000 0.00001 -0.00001 -0.00000 -3.03038 D58 0.07132 0.00000 0.00000 -0.00001 -0.00000 0.07132 D59 3.14005 0.00000 -0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 0.00001 0.00000 -0.05610 D61 0.05698 0.00000 -0.00000 0.00001 0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 0.00001 0.00000 -3.13916 D63 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 -0.00000 0.00001 -0.00001 -0.00000 0.08883 D65 0.08714 0.00000 0.00000 -0.00001 -0.00000 0.08714 D66 -2.99744 0.00000 0.00001 -0.00001 -0.00001 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 0.00001 0.00000 3.04366 D69 3.06011 0.00000 -0.00001 0.00001 0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 0.00001 0.00000 -0.04072 D71 0.07910 -0.00000 -0.00001 -0.00001 -0.00002 0.07908 D72 -3.12045 0.00000 -0.00001 -0.00002 -0.00003 -3.12048 D73 -3.06931 -0.00000 -0.00001 -0.00000 -0.00001 -3.06932 D74 0.01433 0.00000 -0.00001 -0.00001 -0.00002 0.01431 D75 0.00454 -0.00000 0.00000 0.00001 0.00001 0.00455 D76 3.13591 -0.00000 -0.00000 -0.00000 -0.00001 3.13590 D77 -3.12930 0.00000 0.00001 0.00003 0.00005 -3.12926 D78 0.00207 0.00000 0.00001 0.00002 0.00003 0.00210 D79 -3.08423 0.00000 0.00010 0.00030 0.00040 -3.08384 D80 0.05758 0.00000 0.00010 0.00029 0.00039 0.05797 D81 0.06813 0.00000 0.00010 0.00031 0.00042 0.06855 D82 -3.07324 0.00000 0.00010 0.00030 0.00041 -3.07283 D83 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00765 0.00000 0.00001 0.00002 0.00003 0.00768 D85 0.00245 -0.00000 0.00000 0.00001 0.00001 0.00246 D86 -3.13416 0.00000 0.00001 0.00003 0.00004 -3.13412 D87 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 -0.00001 -0.00001 -0.00221 D90 3.14059 0.00000 -0.00000 -0.00001 -0.00001 3.14058 D91 -0.00087 0.00000 -0.00000 -0.00000 -0.00001 -0.00088 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14084 D93 3.13585 -0.00000 -0.00001 -0.00003 -0.00003 3.13582 D94 -0.00412 -0.00000 -0.00001 -0.00002 -0.00002 -0.00415 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D97 3.13899 0.00000 -0.00000 -0.00001 -0.00001 3.13898 D98 -0.00206 -0.00000 -0.00000 -0.00001 -0.00001 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14076 D105 -3.14055 0.00000 0.00000 0.00000 0.00001 -3.14054 D106 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001489 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-1.888039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190643 5.351060 7.722641 2 9 0 -0.346925 7.425193 1.447900 3 9 0 2.943277 10.163512 4.810413 4 8 0 2.714593 5.927671 5.037706 5 1 0 1.767552 5.739044 4.986996 6 7 0 5.186643 6.076990 1.639013 7 7 0 4.918811 8.142524 2.524471 8 7 0 4.749101 7.192515 3.471883 9 7 0 1.876141 7.723260 8.748033 10 7 0 -0.092429 9.153292 15.952831 11 6 0 5.178858 7.422904 1.447865 12 6 0 4.908181 5.971304 2.925572 13 6 0 4.407239 7.546890 4.826837 14 6 0 2.904774 7.320195 5.131734 15 6 0 2.007768 8.103028 4.114810 16 6 0 1.191521 7.401664 3.221422 17 6 0 0.433293 8.114047 2.303461 18 6 0 0.411761 9.510790 2.289955 19 6 0 1.249655 10.194670 3.151254 20 6 0 2.041079 9.495605 4.021534 21 6 0 2.552346 7.841335 6.469238 22 6 0 2.197587 7.119392 7.593770 23 6 0 1.760549 5.499362 9.346504 24 6 0 1.637649 6.844257 9.729828 25 6 0 1.268961 7.317091 11.073611 26 6 0 1.079616 6.427061 12.139901 27 6 0 0.729388 6.894960 13.396774 28 6 0 0.563758 8.271188 13.604804 29 6 0 0.752905 9.170593 12.545608 30 6 0 1.102503 8.692165 11.293512 31 6 0 0.201965 8.757774 14.899816 32 1 0 5.376401 7.887368 0.491078 33 1 0 4.813682 5.059397 3.496925 34 1 0 1.170319 6.319091 3.182043 35 1 0 -0.304368 10.011372 1.638607 36 1 0 2.563661 8.918922 6.596468 37 1 0 1.608446 4.616568 9.952684 38 1 0 1.208059 5.359051 12.001783 39 1 0 0.585023 6.201391 14.217764 40 1 0 0.624653 10.235027 12.709298 41 1 0 1.250071 9.379839 10.468504 42 1 0 4.662635 8.594969 4.967427 43 1 0 4.987654 6.931667 5.518722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079099 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795689 4.949967 4.248095 0.000000 5 H 2.795226 4.454134 4.581422 0.966973 0.000000 6 N 6.820082 5.698645 5.638274 4.205287 4.797226 7 N 6.500473 5.422319 3.634922 4.010050 4.665959 8 N 5.292033 5.488181 3.725519 2.861967 3.646612 9 N 2.603397 7.636937 4.753784 4.206385 4.253741 10 N 9.349086 14.609726 11.592650 11.722796 11.634696 11 C 7.252226 5.525784 4.880112 4.603834 5.195945 12 C 5.548116 5.649199 4.998808 3.045463 3.763903 13 C 4.256835 5.833875 2.998360 2.351890 3.203420 14 C 3.331708 4.914794 2.861674 1.408593 1.953014 15 C 4.541279 3.621663 2.367412 2.466479 2.531172 16 C 5.046206 2.347924 3.636117 2.791289 2.492663 17 C 6.331658 1.347310 4.096967 4.178597 3.823905 18 C 7.069784 2.373684 3.631437 5.068719 4.830970 19 C 6.726336 3.622221 2.371105 4.889993 4.846728 20 C 5.558581 4.075876 1.372003 3.770462 3.888276 21 C 2.811284 5.813156 2.880458 2.395354 2.689344 22 C 1.773036 6.658812 4.191634 2.867222 2.980866 23 C 1.686388 8.398702 6.612810 4.433891 4.366097 24 C 2.562078 8.536179 6.076411 4.900607 4.871635 25 C 3.992966 9.760998 7.080473 6.360227 6.307592 26 C 4.680208 10.832828 8.435383 7.305047 7.218773 27 C 6.059264 12.008962 9.450414 8.645849 8.552093 28 C 6.765630 12.220285 9.305070 9.138563 9.062422 29 C 6.317985 11.287832 8.100423 8.410312 8.362874 30 C 5.009806 10.032055 6.898107 7.026833 6.995382 31 C 8.189773 13.528898 10.549262 10.563332 10.479876 32 H 8.299242 5.821132 5.455051 5.621162 6.152428 33 H 4.982176 6.035508 5.592465 2.744828 3.458488 34 H 4.753437 2.555923 4.535917 2.445706 1.987711 35 H 8.059718 2.593551 4.542103 6.111024 5.810108 36 H 3.759927 6.100040 2.209775 3.376404 3.651824 37 H 2.418992 9.167507 7.680710 5.205724 5.093459 38 H 4.390512 10.866065 8.820977 7.147821 7.047317 39 H 6.744457 12.862178 10.476546 9.427802 9.317683 40 H 7.153475 11.647240 8.232467 9.042925 9.008553 41 H 4.965431 9.367088 5.957775 6.599686 6.600766 42 H 4.921879 6.233068 2.332631 3.303678 4.066718 43 H 3.896005 6.728513 3.889215 2.531046 3.474786 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189806 1.352371 0.000000 9 N 8.012977 6.940198 6.031033 0.000000 10 N 15.563342 14.368543 13.529934 7.604562 0.000000 11 C 1.359442 1.320817 2.081927 8.018143 15.529802 12 C 1.320585 2.207983 1.347263 6.794385 14.312254 13 C 3.595872 2.432566 1.441649 4.670475 12.108479 14 C 4.353342 3.395643 2.484542 3.781292 11.377153 15 C 4.509949 3.317365 2.959273 4.650625 12.068663 16 C 4.496641 3.863587 3.572513 5.578133 12.915320 17 C 5.213965 4.491050 4.565154 6.615666 13.698967 18 C 5.917280 4.716000 5.058051 6.859041 13.676848 19 C 5.894238 4.250514 4.621890 6.150146 12.913792 20 C 5.220910 3.514736 3.597183 5.050565 12.125382 21 C 5.777846 4.609996 3.772379 2.379937 9.932502 22 C 6.743900 5.843770 4.848250 1.341755 8.902517 23 C 8.454418 7.968755 6.805100 2.305917 7.773563 24 C 8.868222 8.023011 6.997450 1.339197 6.859342 25 C 10.290662 9.332232 8.361410 2.437613 5.388117 26 C 11.280907 10.494700 9.443812 3.717439 4.831611 27 C 12.600839 11.718134 10.712147 4.859209 3.508400 28 C 13.014059 11.906168 11.016204 5.060712 2.592666 29 C 12.173012 10.901142 10.110137 4.216397 3.510563 30 C 10.804105 9.579269 8.759253 2.831388 4.832158 31 C 14.418131 13.258067 12.398554 6.458910 1.162731 32 H 2.152030 2.099805 3.124344 8.969730 16.449209 33 H 2.150915 3.234562 2.134243 6.580232 13.999267 34 H 4.309341 4.220013 3.695208 5.783608 13.142307 35 H 6.755040 5.617735 6.069959 7.780361 14.341486 36 H 6.287525 4.767671 4.185650 2.555684 9.728888 37 H 9.168067 8.863929 7.648529 3.342810 7.712108 38 H 11.123470 10.551628 9.415932 4.077096 5.630125 39 H 13.394602 12.620730 11.567015 5.822459 3.490432 40 H 12.674866 11.249403 10.563985 4.854566 3.493546 41 H 10.215935 8.837322 8.122826 2.469056 5.650794 42 H 4.206322 2.497673 2.052074 4.776756 11.983382 43 H 3.977714 3.230550 2.077137 4.553744 11.815815 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468173 2.519568 0.000000 14 C 4.330462 3.271131 1.549759 0.000000 15 C 4.198926 3.790901 2.563929 1.565753 0.000000 16 C 4.364037 3.993372 3.597122 2.567327 1.398682 17 C 4.871357 5.000300 4.741449 3.838952 2.400016 18 C 5.271964 5.757583 5.124111 4.369156 2.803414 19 C 5.101261 5.592189 4.448444 3.863202 2.424489 20 C 4.556920 4.673554 3.169340 2.590545 1.396095 21 C 5.682240 4.648069 2.494956 1.478076 2.430717 22 C 6.837562 5.518832 3.566684 2.569447 3.620323 23 C 8.818920 7.166498 5.623587 4.731699 5.849001 24 C 9.025848 7.599759 5.674826 4.793182 5.766275 25 C 10.390067 9.024722 6.994554 6.162938 7.041907 26 C 11.494135 9.988468 8.112213 7.296800 8.250601 27 C 12.761385 11.312008 9.348551 8.557103 9.447145 28 C 13.031114 11.756253 9.609873 8.841814 9.600700 29 C 12.074907 10.956590 8.693100 7.938516 8.590270 30 C 10.731471 9.586902 7.351926 6.564906 7.259501 31 C 14.405080 13.164171 10.982507 10.236563 10.954724 32 H 1.081754 3.133256 4.455784 5.288319 4.952336 33 H 3.149313 1.080255 2.849822 3.380494 4.185526 34 H 4.504905 3.762759 3.832817 2.794967 2.180322 35 H 6.066492 6.719308 6.199816 5.453711 3.888358 36 H 5.965354 5.259345 2.900491 2.194933 2.670830 37 H 9.641334 7.880601 6.534090 5.677290 6.811434 38 H 11.463505 9.820559 8.154830 7.343195 8.388879 39 H 13.625922 12.093644 10.227864 9.443988 10.378348 40 H 12.468709 11.499967 9.146979 8.432951 8.962346 41 H 10.031794 9.049625 6.719808 5.954938 6.524859 42 H 3.745337 3.333629 1.087871 2.177641 2.831480 43 H 4.104845 2.766413 1.092742 2.153857 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433941 1.396974 0.000000 19 C 2.794493 2.390438 1.382604 0.000000 20 C 2.397190 2.728636 2.377662 1.368368 0.000000 21 C 3.548728 4.681716 4.983533 4.271325 2.998210 22 C 4.495473 5.664755 6.085919 5.485605 4.293222 23 C 6.438880 7.629065 8.228345 7.790254 6.663630 24 C 6.547449 7.629795 7.997807 7.392797 6.306904 25 C 7.853027 8.845848 9.093939 8.428795 7.421179 26 C 8.972271 10.000961 10.342961 9.747798 8.732025 27 C 10.198436 11.164024 11.415116 10.776337 9.817282 28 C 10.438620 11.303189 11.383564 10.651148 9.773472 29 C 9.500628 10.301457 10.266963 9.463053 8.626985 30 C 8.175082 9.033442 9.067045 8.281035 7.376186 31 C 11.798438 12.614914 12.634066 11.882383 11.057294 32 H 5.020350 5.269766 5.524411 5.424963 5.116143 33 H 4.322288 5.472025 6.375625 6.260417 5.257612 34 H 1.083496 2.130020 3.399732 3.876514 3.399002 35 H 3.399053 2.141498 1.089806 2.176393 3.383117 36 H 3.946616 4.859651 4.850468 3.901749 2.689971 37 H 7.296607 8.492582 9.170762 8.803602 7.692250 38 H 9.014837 10.111762 10.592008 10.085475 9.027147 39 H 11.078268 12.067804 12.379611 11.783703 10.813651 40 H 9.918118 10.621516 10.446652 9.578541 8.833473 41 H 7.512443 8.302848 8.222443 7.362479 6.496347 42 H 4.064621 5.021487 5.106615 4.184013 2.928893 43 H 4.461963 5.698959 6.165680 5.497702 4.183019 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793473 2.426433 0.000000 24 C 3.530196 2.225304 1.403846 0.000000 25 C 4.808550 3.607038 2.555131 1.471480 0.000000 26 C 6.027065 4.732493 3.021153 2.508765 1.401777 27 C 7.225617 5.990061 4.406322 3.778094 2.422069 28 C 7.419943 6.334711 5.220005 4.266710 2.795452 29 C 6.475120 5.551146 4.972680 3.758088 2.422511 30 C 5.108774 4.166643 3.797086 2.479164 1.402460 31 C 8.799931 7.748878 6.624629 5.696622 4.225386 32 H 6.611793 7.819392 9.858779 10.021021 11.366015 33 H 4.656980 5.279363 6.613075 7.219557 8.664202 34 H 3.877225 4.599902 6.246671 6.585414 7.955035 35 H 6.017049 7.077238 9.166994 8.903365 9.937496 36 H 1.085132 2.089720 4.461062 3.870359 4.928176 37 H 4.839882 3.489368 1.081626 2.238998 2.943561 38 H 6.211110 4.848561 2.715777 2.748120 2.167748 39 H 8.160847 6.878981 5.060028 4.654338 3.405621 40 H 6.955868 6.192731 5.918206 4.626091 3.406605 41 H 4.478509 3.777764 4.071557 2.669277 2.149754 42 H 2.697540 3.892488 6.097639 5.907284 7.101794 43 H 2.767978 3.482175 5.207458 5.381784 6.695822 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792545 2.429720 1.402356 0.000000 30 C 2.418181 2.791571 2.410299 1.385227 0.000000 31 C 3.717476 2.450996 1.429935 2.452804 3.717620 32 H 12.501598 13.752694 13.974215 12.974401 11.645020 33 H 9.513926 10.865439 11.425703 10.736410 9.367851 34 H 8.958967 10.240448 10.621325 9.797022 8.451746 35 H 11.182123 12.207996 12.123191 10.990332 9.845648 36 H 6.256310 7.328379 7.316826 6.223700 4.924289 37 H 2.888159 4.222034 5.271205 5.309835 4.320219 38 H 1.084536 2.129352 3.386051 3.876952 3.409170 39 H 2.147804 1.084391 2.158757 3.411810 3.875950 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397282 3.875629 3.396545 2.146001 1.084118 42 H 8.305554 9.455916 9.566081 8.546704 7.259706 43 H 7.705025 8.955327 9.313963 8.504294 7.179273 31 32 33 34 35 31 C 0.000000 32 H 15.334410 0.000000 33 H 12.844137 4.165237 0.000000 34 H 12.007959 5.233729 3.867826 0.000000 35 H 13.329949 6.172467 7.360017 4.264955 0.000000 36 H 8.634185 6.800839 5.437435 4.512075 5.830903 37 H 6.603173 10.696617 7.221250 6.995149 10.093891 38 H 4.578442 12.500552 9.242452 8.871917 11.459797 39 H 2.673391 14.636316 11.581109 11.051857 13.173540 40 H 2.675689 13.318240 11.366746 10.315080 11.111854 41 H 4.595870 10.899684 8.942509 7.903610 8.987891 42 H 10.889280 4.587796 3.832162 4.534698 6.144783 43 H 10.688424 5.132416 2.761037 4.517451 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612698 2.215942 0.000000 39 H 8.329714 4.663686 2.451179 0.000000 40 H 6.546645 6.335128 4.961459 4.306653 0.000000 41 H 4.114684 4.804504 4.303423 4.960017 2.478639 42 H 2.676642 7.071671 8.478645 10.388689 8.884348 43 H 3.314583 6.036452 7.667369 9.777004 9.036169 41 42 43 41 H 0.000000 42 H 6.521001 0.000000 43 H 6.668089 1.782172 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148740 0.0583569 0.0552108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5105979044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000272 0.000154 -0.000086 Rot= 1.000000 -0.000003 0.000001 0.000010 Ang= -0.00 deg. B after Tr= -0.000355 0.000199 -0.000111 Rot= 1.000000 -0.000003 0.000001 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3235 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3205 998. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000000114 0.000000270 2 9 -0.000001268 -0.000000156 0.000000704 3 9 -0.000000396 -0.000000008 -0.000000068 4 8 -0.000001034 -0.000000517 0.000000505 5 1 -0.000000047 -0.000000005 0.000000164 6 7 -0.000001237 -0.000000257 -0.000001025 7 7 -0.000000700 -0.000000610 -0.000000795 8 7 -0.000001371 0.000000011 0.000000043 9 7 0.000000310 -0.000000051 -0.000000181 10 7 0.000002122 0.000000275 0.000000734 11 6 -0.000001303 0.000000341 -0.000001106 12 6 -0.000000651 0.000000193 -0.000000738 13 6 -0.000000504 -0.000000334 -0.000000233 14 6 -0.000000700 0.000000722 -0.000000252 15 6 -0.000000558 -0.000000471 0.000000198 16 6 -0.000000771 0.000000360 0.000000124 17 6 -0.000001174 -0.000000237 -0.000000105 18 6 -0.000001178 -0.000000228 0.000000446 19 6 -0.000000684 0.000000125 0.000000472 20 6 -0.000000789 -0.000000080 -0.000000462 21 6 0.000000055 -0.000000605 -0.000000316 22 6 0.000000354 0.000000229 0.000000263 23 6 0.000000961 0.000000308 -0.000000357 24 6 0.000000496 -0.000000009 0.000000437 25 6 0.000001025 0.000000122 0.000000235 26 6 0.000001232 0.000000013 -0.000000103 27 6 0.000001427 0.000000366 0.000000710 28 6 0.000001640 0.000000088 0.000000426 29 6 0.000001242 0.000000259 0.000000483 30 6 0.000001177 -0.000000105 0.000000194 31 6 0.000001856 -0.000000047 -0.000000059 32 1 -0.000001519 -0.000000181 -0.000000827 33 1 -0.000000821 0.000000174 -0.000000481 34 1 -0.000000955 -0.000000068 0.000000369 35 1 -0.000001320 -0.000000227 0.000000502 36 1 -0.000000139 0.000000111 -0.000000204 37 1 0.000000712 0.000000036 0.000000078 38 1 0.000001150 0.000000158 0.000000357 39 1 0.000001736 0.000000188 0.000000306 40 1 0.000001388 0.000000022 0.000000277 41 1 0.000000809 0.000000092 0.000000180 42 1 -0.000000382 -0.000000015 -0.000000612 43 1 -0.000000169 0.000000133 -0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002122 RMS 0.000000681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000162 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= -8.82D-11 DEPred=-1.89D-11 R= 4.67D+00 Trust test= 4.67D+00 RLast= 8.12D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 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 --- 0.00059 0.00306 0.00352 0.00678 0.01086 Eigenvalues --- 0.01176 0.01472 0.01520 0.01708 0.01744 Eigenvalues --- 0.01787 0.01817 0.01855 0.02013 0.02063 Eigenvalues --- 0.02064 0.02126 0.02128 0.02132 0.02163 Eigenvalues --- 0.02170 0.02172 0.02200 0.02206 0.02222 Eigenvalues --- 0.02295 0.02384 0.02404 0.02474 0.02498 Eigenvalues --- 0.02524 0.03873 0.04596 0.04739 0.05500 Eigenvalues --- 0.05550 0.06248 0.06554 0.07057 0.07330 Eigenvalues --- 0.07699 0.08404 0.09368 0.11660 0.12712 Eigenvalues --- 0.15048 0.15692 0.15801 0.15940 0.15987 Eigenvalues --- 0.16001 0.16002 0.16006 0.16017 0.16118 Eigenvalues --- 0.16206 0.16500 0.18806 0.20585 0.22046 Eigenvalues --- 0.22651 0.22966 0.23134 0.23663 0.23831 Eigenvalues --- 0.23920 0.24198 0.24288 0.24720 0.24972 Eigenvalues --- 0.25070 0.25116 0.25413 0.25821 0.26354 Eigenvalues --- 0.27265 0.28144 0.31665 0.32998 0.34186 Eigenvalues --- 0.34355 0.34736 0.34959 0.35190 0.35316 Eigenvalues --- 0.35359 0.35389 0.35448 0.35530 0.35687 Eigenvalues --- 0.35806 0.35913 0.36117 0.36644 0.39318 Eigenvalues --- 0.39643 0.40446 0.41219 0.41760 0.42366 Eigenvalues --- 0.43203 0.43948 0.44610 0.45392 0.45549 Eigenvalues --- 0.46432 0.46450 0.46653 0.46906 0.48566 Eigenvalues --- 0.49070 0.50261 0.51407 0.51772 0.52121 Eigenvalues --- 0.53575 0.54019 0.54430 0.55909 0.56946 Eigenvalues --- 0.59734 0.65675 1.26520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.26484752D-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: 0.48548 0.51452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012885 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 -0.00000 0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 -0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 0.00000 -0.00000 0.00000 0.00000 2.49598 R11 2.54596 -0.00000 -0.00000 0.00000 -0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 -0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 -0.00000 0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 -0.00000 0.00000 2.05578 R20 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R21 2.95884 -0.00000 -0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 -0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 -0.00000 -0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 -0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65288 -0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 -0.00000 0.00000 2.78070 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04948 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R46 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 0.00000 -0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 -0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 0.00000 1.95837 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 -0.00000 -0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 -0.00000 -0.00000 -0.00000 1.87823 A17 1.90788 0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 0.00000 0.00000 -0.00000 0.00000 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A21 1.83627 0.00000 -0.00000 0.00000 0.00000 1.83628 A22 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 -0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 0.00000 1.93317 A25 1.93651 0.00000 0.00000 -0.00000 0.00000 1.93651 A26 1.84921 0.00000 -0.00000 0.00000 -0.00000 1.84921 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09263 A28 2.12755 -0.00000 -0.00000 -0.00000 -0.00000 2.12755 A29 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 A30 2.07607 0.00000 0.00000 0.00000 0.00000 2.07607 A31 2.13608 -0.00000 0.00000 -0.00000 0.00000 2.13608 A32 2.06948 -0.00000 -0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 0.00000 -0.00000 -0.00000 -0.00000 2.06472 A34 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A35 2.12725 -0.00000 -0.00000 -0.00000 -0.00000 2.12725 A36 2.07052 0.00000 0.00000 0.00000 0.00000 2.07052 A37 2.06594 -0.00000 -0.00000 -0.00000 -0.00000 2.06594 A38 2.14522 0.00000 0.00000 0.00000 0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 -0.00000 -0.00000 -0.00000 -0.00000 2.05201 A41 2.09129 0.00000 0.00000 -0.00000 0.00000 2.09129 A42 2.13919 0.00000 -0.00000 0.00000 0.00000 2.13919 A43 2.23073 -0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 A45 2.01069 0.00000 -0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 -0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 0.00000 -0.00000 -0.00000 2.19062 A48 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A49 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A50 2.09873 -0.00000 -0.00000 -0.00000 -0.00001 2.09872 A51 2.23516 -0.00000 0.00000 -0.00000 0.00000 2.23517 A52 1.99658 -0.00000 -0.00000 -0.00000 -0.00000 1.99657 A53 2.09811 0.00000 -0.00000 0.00000 -0.00000 2.09810 A54 2.18846 0.00000 0.00000 -0.00000 0.00000 2.18846 A55 2.12290 0.00000 0.00000 -0.00000 0.00000 2.12290 A56 2.08058 -0.00000 -0.00000 -0.00000 -0.00000 2.08058 A57 2.07971 -0.00000 -0.00000 0.00000 -0.00000 2.07971 A58 2.10545 -0.00000 0.00000 -0.00000 0.00000 2.10545 A59 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06897 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 0.00000 0.00000 -0.00000 0.00000 2.08963 A62 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 0.00000 -0.00000 0.00000 -0.00000 2.09632 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 0.00000 0.00000 -0.00000 0.00000 2.09430 A67 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 0.00000 -0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A70 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 -0.00000 0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D2 3.08184 0.00000 0.00001 0.00000 0.00001 3.08184 D3 0.00101 0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13551 -0.00000 0.00002 -0.00000 0.00002 3.13553 D5 -2.88481 0.00000 0.00000 0.00000 0.00000 -2.88480 D6 -0.78401 -0.00000 0.00000 0.00000 0.00001 -0.78400 D7 1.29162 0.00000 -0.00000 0.00000 0.00000 1.29162 D8 0.00231 0.00000 0.00000 0.00000 0.00000 0.00232 D9 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13842 D12 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 D14 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D15 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 -0.00000 -0.00000 -0.00000 -0.00000 3.11224 D19 -0.03070 0.00000 -0.00000 0.00000 -0.00000 -0.03070 D20 1.78290 -0.00000 0.00000 0.00000 0.00000 1.78291 D21 -0.33351 0.00000 0.00000 0.00000 0.00001 -0.33351 D22 -2.41033 0.00000 0.00000 0.00000 0.00001 -2.41032 D23 -1.32038 -0.00000 0.00000 -0.00000 0.00000 -1.32037 D24 2.84639 -0.00000 0.00000 0.00000 0.00001 2.84640 D25 0.76957 0.00000 0.00000 0.00000 0.00001 0.76958 D26 0.01009 0.00000 -0.00000 0.00000 -0.00000 0.01009 D27 -3.08037 -0.00000 -0.00001 -0.00000 -0.00001 -3.08038 D28 -0.00948 -0.00000 0.00001 -0.00000 0.00001 -0.00948 D29 -3.14141 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D30 1.13975 0.00000 0.00001 0.00002 0.00003 1.13979 D31 -0.97450 0.00000 0.00001 0.00002 0.00003 -0.97447 D32 -3.02319 0.00000 0.00001 0.00002 0.00003 -3.02316 D33 -3.05175 0.00000 0.00001 0.00002 0.00003 -3.05172 D34 1.11719 0.00000 0.00001 0.00002 0.00003 1.11721 D35 -0.93151 -0.00000 0.00001 0.00002 0.00003 -0.93148 D36 -0.96411 0.00000 0.00001 0.00002 0.00003 -0.96408 D37 -3.07836 -0.00000 0.00001 0.00002 0.00003 -3.07833 D38 1.15613 -0.00000 0.00001 0.00002 0.00003 1.15616 D39 -0.04414 -0.00000 0.00000 -0.00000 0.00000 -0.04414 D40 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D41 1.99922 0.00000 0.00000 0.00000 0.00000 1.99922 D42 -1.08662 0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 0.00000 0.00000 0.00000 0.00001 -2.18247 D44 1.01487 0.00000 0.00000 0.00000 0.00001 1.01488 D45 0.10822 -0.00000 -0.00001 -0.00000 -0.00001 0.10821 D46 -3.02646 -0.00000 -0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93951 -0.00000 -0.00001 -0.00000 -0.00001 -1.93952 D48 1.20900 -0.00000 -0.00000 -0.00000 -0.00000 1.20899 D49 2.24435 0.00000 -0.00001 -0.00000 -0.00001 2.24434 D50 -0.89033 0.00000 -0.00000 0.00000 -0.00000 -0.89033 D51 -3.11011 0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D53 -0.02218 -0.00000 0.00000 -0.00000 -0.00000 -0.02218 D54 3.05854 0.00000 0.00000 0.00000 0.00000 3.05854 D55 0.05641 -0.00000 0.00000 -0.00000 -0.00000 0.05641 D56 -3.12507 0.00000 0.00000 0.00000 0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 0.00000 0.00000 0.00000 0.00000 0.07133 D59 3.14005 0.00000 -0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 -0.00000 0.00000 -0.00000 0.05698 D62 -3.13916 -0.00000 -0.00000 -0.00000 -0.00001 -3.13917 D63 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 -0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 0.00000 -0.00000 3.04366 D69 3.06011 0.00000 -0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 -0.00000 -0.00000 -0.04072 D71 0.07908 -0.00000 0.00001 -0.00000 0.00001 0.07909 D72 -3.12048 0.00000 0.00002 0.00000 0.00002 -3.12046 D73 -3.06932 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D74 0.01431 -0.00000 0.00001 -0.00000 0.00001 0.01432 D75 0.00455 -0.00000 -0.00001 -0.00000 -0.00001 0.00454 D76 3.13590 -0.00000 0.00000 -0.00000 0.00000 3.13590 D77 -3.12926 0.00000 -0.00002 0.00000 -0.00002 -3.12928 D78 0.00210 0.00000 -0.00001 0.00000 -0.00001 0.00208 D79 -3.08384 -0.00000 -0.00020 0.00000 -0.00020 -3.08404 D80 0.05797 -0.00000 -0.00020 0.00000 -0.00020 0.05777 D81 0.06855 -0.00000 -0.00021 0.00000 -0.00021 0.06834 D82 -3.07283 -0.00000 -0.00021 0.00000 -0.00021 -3.07304 D83 -3.13892 0.00000 -0.00000 0.00000 -0.00000 -3.13892 D84 0.00768 -0.00000 -0.00002 0.00000 -0.00002 0.00767 D85 0.00246 0.00000 -0.00001 -0.00000 -0.00001 0.00245 D86 -3.13412 -0.00000 -0.00002 -0.00000 -0.00002 -3.13414 D87 3.13918 -0.00000 0.00000 -0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00221 0.00000 0.00001 0.00000 0.00001 -0.00220 D90 3.14058 0.00000 0.00001 0.00000 0.00001 3.14059 D91 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13582 0.00000 0.00002 0.00000 0.00002 3.13584 D94 -0.00415 0.00000 0.00001 -0.00000 0.00001 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13898 0.00000 0.00001 0.00000 0.00001 3.13899 D98 -0.00206 -0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00016 -0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000784 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-1.067354D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190718 5.351051 7.722664 2 9 0 -0.346947 7.425087 1.447947 3 9 0 2.943247 10.163495 4.810397 4 8 0 2.714646 5.927652 5.037731 5 1 0 1.767610 5.739005 4.987028 6 7 0 5.186629 6.077092 1.638957 7 7 0 4.918790 8.142601 2.524470 8 7 0 4.749104 7.192567 3.471862 9 7 0 1.876159 7.723252 8.748038 10 7 0 -0.092469 9.153328 15.952807 11 6 0 5.178826 7.423010 1.447842 12 6 0 4.908191 5.971372 2.925519 13 6 0 4.407256 7.546907 4.826830 14 6 0 2.904799 7.320182 5.131743 15 6 0 2.007766 8.102988 4.114822 16 6 0 1.191521 7.401602 3.221449 17 6 0 0.433269 8.113964 2.303491 18 6 0 0.411710 9.510706 2.289976 19 6 0 1.249602 10.194609 3.151259 20 6 0 2.041052 9.495565 4.021532 21 6 0 2.552370 7.841324 6.469245 22 6 0 2.197626 7.119383 7.593782 23 6 0 1.760610 5.499355 9.346523 24 6 0 1.637673 6.844250 9.729837 25 6 0 1.268967 7.317091 11.073613 26 6 0 1.079393 6.427051 12.139854 27 6 0 0.729154 6.894961 13.396721 28 6 0 0.563739 8.271207 13.604793 29 6 0 0.753111 9.170621 12.545645 30 6 0 1.102719 8.692184 11.293556 31 6 0 0.201933 8.757802 14.899797 32 1 0 5.376347 7.887499 0.491062 33 1 0 4.813711 5.059450 3.496853 34 1 0 1.170336 6.319028 3.182082 35 1 0 -0.304439 10.011269 1.638635 36 1 0 2.563663 8.918913 6.596467 37 1 0 1.608538 4.616560 9.952708 38 1 0 1.207649 5.359024 12.001703 39 1 0 0.584608 6.201382 14.217671 40 1 0 0.625026 10.235071 12.709367 41 1 0 1.250459 9.379866 10.468585 42 1 0 4.662637 8.594988 4.967437 43 1 0 4.987692 6.931681 5.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079085 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795682 4.949971 4.248095 0.000000 5 H 2.795216 4.454135 4.581423 0.966973 0.000000 6 N 6.820125 5.698601 5.638216 4.205317 4.797247 7 N 6.500488 5.422335 3.634865 4.010078 4.665983 8 N 5.292054 5.488172 3.725481 2.861987 3.646626 9 N 2.603397 7.636912 4.753787 4.206379 4.253730 10 N 9.349091 14.609673 11.592641 11.722789 11.634682 11 C 7.252255 5.525774 4.880046 4.603866 5.195971 12 C 5.548159 5.649158 4.998766 3.045487 3.763916 13 C 4.256839 5.833878 2.998354 2.351891 3.203421 14 C 3.331706 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531172 16 C 5.046195 2.347924 3.636117 2.791293 2.492664 17 C 6.331646 1.347310 4.096967 4.178601 3.823907 18 C 7.069773 2.373685 3.631437 5.068722 4.830971 19 C 6.726329 3.622222 2.371105 4.889996 4.846730 20 C 5.558577 4.075875 1.372003 3.770463 3.888277 21 C 2.811283 5.813151 2.880459 2.395352 2.689343 22 C 1.773035 6.658798 4.191635 2.867217 2.980860 23 C 1.686388 8.398674 6.612811 4.433882 4.366082 24 C 2.562079 8.536146 6.076414 4.900601 4.871621 25 C 3.992968 9.760957 7.080474 6.360221 6.307577 26 C 4.680212 10.832700 8.435396 7.305040 7.218724 27 C 6.059269 12.008839 9.450423 8.645842 8.552050 28 C 6.765635 12.220236 9.305065 9.138557 9.062408 29 C 6.317988 11.287866 8.100405 8.410306 8.362888 30 C 5.009809 10.032102 6.898091 7.026827 6.995402 31 C 8.189778 13.528846 10.549255 10.563325 10.479861 32 H 8.299269 5.821130 5.454978 5.621196 6.152457 33 H 4.982229 6.035449 5.592433 2.744841 3.458489 34 H 4.753425 2.555922 4.535917 2.445711 1.987711 35 H 8.059705 2.593551 4.542103 6.111027 5.810108 36 H 3.759926 6.100035 2.209778 3.376403 3.651823 37 H 2.418988 9.167480 7.680710 5.205712 5.093443 38 H 4.390519 10.865871 8.821005 7.147817 7.047241 39 H 6.744462 12.862002 10.476561 9.427794 9.317621 40 H 7.153478 11.647331 8.232436 9.042919 9.008586 41 H 4.965433 9.367218 5.957743 6.599683 6.600817 42 H 4.921868 6.233090 2.332634 3.303678 4.066719 43 H 3.896016 6.728507 3.889224 2.531035 3.474777 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940191 6.031042 0.000000 10 N 15.563367 14.368525 13.529945 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018143 15.529796 12 C 1.320585 2.207982 1.347263 6.794412 14.312291 13 C 3.595874 2.432566 1.441650 4.670484 12.108488 14 C 4.353340 3.395644 2.484542 3.781290 11.377147 15 C 4.509914 3.317355 2.959255 4.650614 12.068641 16 C 4.496609 3.863598 3.572505 5.578115 12.915287 17 C 5.213912 4.491052 4.565138 6.615646 13.698924 18 C 5.917211 4.715980 5.058024 6.859021 13.676800 19 C 5.894165 4.250475 4.621856 6.150132 12.913755 20 C 5.220850 3.514695 3.597149 5.050559 12.125360 21 C 5.777847 4.609985 3.772377 2.379937 9.932496 22 C 6.743919 5.843769 4.848259 1.341755 8.902515 23 C 8.454464 7.968767 6.805123 2.305916 7.773571 24 C 8.868256 8.023014 6.997470 1.339197 6.859343 25 C 10.290695 9.332230 8.361428 2.437611 5.388118 26 C 11.280988 10.494746 9.443880 3.717444 4.831610 27 C 12.600912 11.718169 10.712207 4.859211 3.508400 28 C 13.014088 11.906157 11.016217 5.060709 2.592666 29 C 12.172997 10.901085 10.110104 4.216389 3.510564 30 C 10.804087 9.579212 8.759216 2.831378 4.832158 31 C 14.418158 13.258052 12.398565 6.458906 1.162731 32 H 2.152029 2.099805 3.124345 8.969724 16.449189 33 H 2.150915 3.234561 2.134241 6.580273 13.999330 34 H 4.309336 4.220044 3.695216 5.783589 13.142274 35 H 6.754967 5.617717 6.069933 7.780337 14.341427 36 H 6.287511 4.767645 4.185639 2.555685 9.728879 37 H 9.168115 8.863941 7.648551 3.342811 7.712126 38 H 11.123597 10.551721 9.416048 4.077108 5.630122 39 H 13.394704 12.620793 11.567103 5.822463 3.490432 40 H 12.674817 11.249310 10.563917 4.854554 3.493547 41 H 10.215874 8.837219 8.122741 2.469039 5.650793 42 H 4.206322 2.497670 2.052073 4.776749 11.983369 43 H 3.977720 3.230550 2.077139 4.553777 11.815857 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330462 3.271130 1.549759 0.000000 15 C 4.198901 3.790869 2.563929 1.565752 0.000000 16 C 4.364028 3.993340 3.597125 2.567328 1.398682 17 C 4.871330 5.000254 4.741451 3.838952 2.400017 18 C 5.271912 5.757529 5.124112 4.369156 2.803414 19 C 5.101195 5.592134 4.448443 3.863201 2.424489 20 C 4.556862 4.673507 3.169337 2.590544 1.396096 21 C 5.682231 4.648076 2.494957 1.478076 2.430714 22 C 6.837567 5.518856 3.566688 2.569446 3.620316 23 C 8.818946 7.166544 5.623595 4.731696 5.848990 24 C 9.025862 7.599800 5.674839 4.793182 5.766263 25 C 10.390077 9.024763 6.994567 6.162936 7.041891 26 C 11.494191 9.988559 8.112279 7.296809 8.250563 27 C 12.761431 11.312092 9.348609 8.557108 9.447107 28 C 13.031114 11.756292 9.609884 8.841810 9.600681 29 C 12.074864 10.956583 8.693062 7.938503 8.590273 30 C 10.731428 9.586891 7.351882 6.564893 7.259510 31 C 14.405077 13.164209 10.982517 10.236558 10.954703 32 H 1.081754 3.133256 4.455785 5.288319 4.952313 33 H 3.149313 1.080255 2.849822 3.380491 4.185490 34 H 4.504926 3.762745 3.832823 2.794969 2.180322 35 H 6.066438 6.719251 6.199817 5.453710 3.888358 36 H 5.965329 5.259341 2.900491 2.194933 2.670827 37 H 9.641362 7.880648 6.534094 5.677286 6.811422 38 H 11.463607 9.820698 8.154944 7.343216 8.388827 39 H 13.625996 12.093758 10.227950 9.443998 10.378297 40 H 12.468630 11.499927 9.146906 8.432931 8.962363 41 H 10.031708 9.049568 6.719710 5.954916 6.524894 42 H 3.745335 3.333629 1.087871 2.177641 2.831493 43 H 4.104848 2.766418 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433941 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548724 4.681712 4.983528 4.271322 2.998210 22 C 4.495463 5.664744 6.085909 5.485598 4.293219 23 C 6.438861 7.629043 8.228324 7.790240 6.663623 24 C 6.547427 7.629769 7.997781 7.392781 6.306896 25 C 7.853001 8.845815 9.093906 8.428772 7.421167 26 C 8.972194 10.000859 10.342864 9.747734 8.731994 27 C 10.198363 11.163927 11.415019 10.776272 9.817249 28 C 10.438590 11.303149 11.383521 10.651116 9.773454 29 C 9.500645 10.301483 10.266984 9.463063 8.626986 30 C 8.175108 9.033480 9.067079 8.281055 7.376193 31 C 11.798406 12.614871 12.634020 11.882348 11.057274 32 H 5.020346 5.269744 5.524357 5.424889 5.116081 33 H 4.322242 5.471968 6.375566 6.260364 5.257570 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399053 2.141498 1.089806 2.176393 3.383116 36 H 3.946613 4.859647 4.850463 3.901746 2.689970 37 H 7.296588 8.492562 9.170743 8.803589 7.692243 38 H 9.014723 10.111611 10.591866 10.085386 9.027107 39 H 11.078166 12.067666 12.379476 11.783614 10.813608 40 H 9.918167 10.621587 10.446718 9.578579 8.833486 41 H 7.512522 8.302956 8.222546 7.362546 6.496377 42 H 4.064638 5.021508 5.106635 4.184029 2.928905 43 H 4.461958 5.698955 6.165679 5.497706 4.183023 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808549 3.607038 2.555135 1.471481 0.000000 26 C 6.027075 4.732498 3.021155 2.508767 1.401777 27 C 7.225623 5.990064 4.406327 3.778096 2.422069 28 C 7.419939 6.334709 5.220013 4.266711 2.795453 29 C 6.475106 5.551140 4.972689 3.758088 2.422511 30 C 5.108760 4.166636 3.797093 2.479164 1.402461 31 C 8.799926 7.748875 6.624637 5.696623 4.225387 32 H 6.611781 7.819393 9.858802 10.021029 11.366016 33 H 4.656995 5.279399 6.613137 7.219614 8.664263 34 H 3.877221 4.599890 6.246648 6.585390 7.955006 35 H 6.017044 7.077225 9.166969 8.903334 9.937455 36 H 1.085132 2.089720 4.461062 3.870361 4.928175 37 H 4.839880 3.489366 1.081626 2.239001 2.943570 38 H 6.211133 4.848575 2.715776 2.748125 2.167749 39 H 8.160858 6.878986 5.060030 4.654339 3.405621 40 H 6.955846 6.192721 5.918215 4.626091 3.406605 41 H 4.478482 3.777751 4.071565 2.669276 2.149755 42 H 2.697529 3.892477 6.097630 5.907279 7.101789 43 H 2.767994 3.482196 5.207484 5.381821 6.695863 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418180 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501643 13.752729 13.974204 12.974347 11.644968 33 H 9.514039 10.865546 11.425765 10.736426 9.367860 34 H 8.958885 10.240370 10.621294 9.797039 8.451772 35 H 11.182004 12.207877 12.123139 10.990358 9.845688 36 H 6.256323 7.328387 7.316820 6.223679 4.924267 37 H 2.888163 4.222044 5.271222 5.309855 4.320237 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158757 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305610 9.455961 9.566072 8.546636 7.259631 43 H 7.705142 8.955434 9.314005 8.504268 7.179235 31 32 33 34 35 31 C 0.000000 32 H 15.334394 0.000000 33 H 12.844199 4.165236 0.000000 34 H 12.007926 5.233758 3.867790 0.000000 35 H 13.329892 6.172410 7.359955 4.264953 0.000000 36 H 8.634177 6.800807 5.437442 4.512071 5.830896 37 H 6.603191 10.696643 7.221312 6.995127 10.093868 38 H 4.578440 12.500643 9.242614 8.871793 11.459623 39 H 2.673391 14.636377 11.581246 11.051749 13.173374 40 H 2.675689 13.318150 11.366730 10.315130 11.111935 41 H 4.595869 10.899591 8.942472 7.903688 8.988014 42 H 10.889269 4.587794 3.832162 4.534716 6.144804 43 H 10.688466 5.132419 2.761043 4.517445 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612727 2.215930 0.000000 39 H 8.329729 4.663690 2.451175 0.000000 40 H 6.546612 6.335151 4.961458 4.306653 0.000000 41 H 4.114642 4.804523 4.303424 4.960016 2.478638 42 H 2.676632 7.071657 8.478756 10.388768 8.884237 43 H 3.314604 6.036468 7.667554 9.777151 9.036095 41 42 43 41 H 0.000000 42 H 6.520861 0.000000 43 H 6.667979 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148752 0.0583568 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5121200206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000193 -0.000110 0.000062 Rot= 1.000000 0.000002 -0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2529 1384. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2175 1843. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 -0.000000016 0.000000254 2 9 -0.000001220 -0.000000128 0.000000621 3 9 -0.000000360 0.000000005 -0.000000180 4 8 -0.000000471 -0.000000165 -0.000000275 5 1 -0.000000363 -0.000000015 0.000000044 6 7 -0.000001226 -0.000000098 -0.000000674 7 7 -0.000001240 -0.000000219 -0.000000752 8 7 -0.000000510 -0.000000159 -0.000000549 9 7 0.000000540 -0.000000053 -0.000000058 10 7 0.000002062 0.000000203 0.000000529 11 6 -0.000001070 0.000000083 -0.000000703 12 6 -0.000001168 -0.000000091 -0.000000630 13 6 -0.000000581 0.000000000 -0.000000701 14 6 -0.000000328 0.000000213 0.000000049 15 6 -0.000000600 -0.000000157 -0.000000076 16 6 -0.000000757 0.000000022 0.000000246 17 6 -0.000001246 -0.000000129 0.000000307 18 6 -0.000001017 -0.000000153 0.000000366 19 6 -0.000000888 -0.000000056 0.000000146 20 6 -0.000000938 -0.000000154 0.000000062 21 6 -0.000000125 -0.000000118 -0.000000182 22 6 0.000000083 0.000000200 0.000000015 23 6 0.000000599 0.000000103 0.000000114 24 6 0.000000589 -0.000000058 0.000000275 25 6 0.000000951 0.000000083 0.000000262 26 6 0.000001271 0.000000077 0.000000166 27 6 0.000001490 0.000000161 0.000000465 28 6 0.000001526 0.000000093 0.000000381 29 6 0.000001303 0.000000198 0.000000287 30 6 0.000001055 0.000000034 0.000000174 31 6 0.000001945 0.000000152 0.000000435 32 1 -0.000001505 -0.000000125 -0.000000765 33 1 -0.000000799 -0.000000077 -0.000000473 34 1 -0.000000893 -0.000000081 0.000000348 35 1 -0.000001259 -0.000000180 0.000000537 36 1 -0.000000074 0.000000019 -0.000000155 37 1 0.000000736 0.000000070 0.000000186 38 1 0.000001204 0.000000131 0.000000294 39 1 0.000001724 0.000000167 0.000000390 40 1 0.000001347 0.000000108 0.000000304 41 1 0.000000823 0.000000070 0.000000176 42 1 -0.000000440 -0.000000021 -0.000000658 43 1 -0.000000378 0.000000059 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002062 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000064 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= -5.87D-11 DEPred=-1.07D-10 R= 5.50D-01 Trust test= 5.50D-01 RLast= 4.24D-04 DXMaxT set to 6.31D-02 ITU= 0 0 -1 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 --- 0.00053 0.00301 0.00359 0.00629 0.01023 Eigenvalues --- 0.01178 0.01485 0.01522 0.01710 0.01787 Eigenvalues --- 0.01811 0.01836 0.01864 0.02020 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02145 0.02168 Eigenvalues --- 0.02170 0.02173 0.02200 0.02206 0.02226 Eigenvalues --- 0.02295 0.02381 0.02393 0.02471 0.02499 Eigenvalues --- 0.02524 0.03932 0.04606 0.04745 0.05524 Eigenvalues --- 0.05695 0.06303 0.06554 0.07118 0.07315 Eigenvalues --- 0.07688 0.08404 0.09375 0.11723 0.12833 Eigenvalues --- 0.15273 0.15695 0.15830 0.15948 0.15979 Eigenvalues --- 0.15997 0.16002 0.16005 0.16024 0.16121 Eigenvalues --- 0.16217 0.16470 0.18722 0.20656 0.22046 Eigenvalues --- 0.22648 0.22983 0.23283 0.23666 0.23775 Eigenvalues --- 0.23898 0.24202 0.24297 0.24728 0.24966 Eigenvalues --- 0.25083 0.25109 0.25458 0.25821 0.26329 Eigenvalues --- 0.27337 0.28159 0.31863 0.33023 0.34302 Eigenvalues --- 0.34379 0.34724 0.34961 0.35194 0.35317 Eigenvalues --- 0.35359 0.35389 0.35449 0.35529 0.35676 Eigenvalues --- 0.35798 0.35911 0.36187 0.36659 0.39231 Eigenvalues --- 0.39740 0.40575 0.41216 0.41721 0.42367 Eigenvalues --- 0.43135 0.43731 0.44576 0.45436 0.45534 Eigenvalues --- 0.46409 0.46534 0.46676 0.46873 0.48521 Eigenvalues --- 0.49088 0.50648 0.51408 0.51846 0.52139 Eigenvalues --- 0.53807 0.53978 0.54413 0.55841 0.56884 Eigenvalues --- 0.59844 0.65931 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.32779228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.28250520D-04 Quartic linear search produced a step of -0.18302. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 -0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 -0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R15 2.19724 0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 0.00000 -0.00000 0.00000 0.00000 2.05578 R20 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 -0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 -0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 0.00000 2.61274 R29 2.05943 -0.00000 -0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R32 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R33 2.65289 -0.00000 -0.00000 0.00000 -0.00000 2.65289 R34 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 0.00000 -0.00000 0.00000 0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65027 -0.00000 -0.00000 0.00000 -0.00000 2.65027 R38 2.61938 0.00000 -0.00000 0.00000 0.00000 2.61938 R39 2.04947 -0.00000 0.00000 -0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70219 0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 -0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 0.00000 -0.00000 0.00000 0.00000 1.78545 A5 1.91544 0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 -0.00000 0.00000 0.00000 2.11240 A7 2.25483 -0.00000 -0.00000 0.00000 -0.00000 2.25483 A8 1.95837 0.00000 -0.00000 0.00000 0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 -0.00000 0.00000 0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 0.00000 -0.00000 1.92560 A13 2.21590 0.00000 -0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 0.00000 1.87823 A17 1.90789 -0.00000 -0.00000 0.00000 -0.00000 1.90789 A18 1.92102 0.00000 -0.00000 0.00000 0.00000 1.92102 A19 1.88391 -0.00000 -0.00000 -0.00000 -0.00000 1.88391 A20 1.91335 0.00000 0.00000 -0.00000 -0.00000 1.91335 A21 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 -0.00000 -0.00000 -0.00000 -0.00000 1.95365 A23 1.95710 0.00000 0.00000 -0.00000 0.00000 1.95710 A24 1.93317 0.00000 -0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 -0.00000 0.00000 -0.00000 1.93651 A26 1.84921 -0.00000 0.00000 0.00000 0.00000 1.84921 A27 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A28 2.12755 0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 A30 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07607 A31 2.13608 -0.00000 -0.00000 -0.00000 -0.00000 2.13608 A32 2.06948 0.00000 0.00000 -0.00000 0.00000 2.06948 A33 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 A34 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.07052 0.00000 -0.00000 0.00000 0.00000 2.07052 A37 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 A38 2.14522 0.00000 -0.00000 0.00000 0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 A41 2.09129 0.00000 -0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 -0.00000 -0.00000 0.00000 -0.00000 2.13919 A43 2.23073 0.00000 0.00000 0.00000 0.00000 2.23073 A44 2.04175 -0.00000 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2.09930 A63 2.09426 -0.00000 -0.00000 0.00000 -0.00000 2.09426 A64 2.09632 -0.00000 0.00000 -0.00000 0.00000 2.09632 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 0.00000 -0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 -0.00000 -0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A70 2.10635 0.00000 -0.00000 0.00000 -0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 0.00000 -0.00000 0.00000 2.09801 A73 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 A74 3.14137 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08184 0.00000 -0.00000 0.00000 0.00000 3.08184 D3 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D4 3.13553 -0.00000 -0.00000 0.00000 -0.00000 3.13552 D5 -2.88480 0.00000 -0.00000 0.00000 0.00000 -2.88480 D6 -0.78400 0.00000 -0.00000 0.00000 0.00000 -0.78400 D7 1.29162 0.00000 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0.00000 0.76958 D26 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01009 D27 -3.08038 -0.00000 0.00000 -0.00000 0.00000 -3.08038 D28 -0.00948 0.00000 -0.00000 0.00000 -0.00000 -0.00948 D29 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D30 1.13979 -0.00000 -0.00001 -0.00001 -0.00002 1.13977 D31 -0.97447 -0.00000 -0.00001 -0.00001 -0.00002 -0.97448 D32 -3.02316 -0.00000 -0.00001 -0.00001 -0.00002 -3.02317 D33 -3.05172 -0.00000 -0.00001 -0.00001 -0.00002 -3.05174 D34 1.11721 0.00000 -0.00001 -0.00001 -0.00002 1.11720 D35 -0.93148 0.00000 -0.00001 -0.00001 -0.00002 -0.93150 D36 -0.96408 -0.00000 -0.00001 -0.00001 -0.00002 -0.96410 D37 -3.07833 -0.00000 -0.00000 -0.00001 -0.00002 -3.07835 D38 1.15616 -0.00000 -0.00001 -0.00001 -0.00002 1.15614 D39 -0.04414 0.00000 -0.00000 -0.00000 -0.00000 -0.04414 D40 -3.12998 0.00000 -0.00000 -0.00000 -0.00000 -3.12998 D41 1.99922 -0.00000 -0.00000 -0.00000 -0.00000 1.99922 D42 -1.08662 -0.00000 -0.00000 -0.00000 -0.00000 -1.08662 D43 -2.18247 -0.00000 -0.00000 -0.00000 -0.00000 -2.18247 D44 1.01488 -0.00000 -0.00000 -0.00000 -0.00000 1.01487 D45 0.10821 0.00000 0.00000 -0.00000 0.00000 0.10822 D46 -3.02646 0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 0.00000 0.00000 0.00000 0.00000 -1.93952 D48 1.20899 0.00000 0.00000 0.00000 0.00000 1.20899 D49 2.24434 -0.00000 0.00000 -0.00000 0.00000 2.24435 D50 -0.89033 -0.00000 0.00000 -0.00000 0.00000 -0.89033 D51 -3.11011 0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02939 0.00000 -0.00000 0.00000 0.00000 -0.02938 D53 -0.02218 0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 -0.00000 0.00000 0.00000 3.05854 D55 0.05641 0.00000 0.00000 0.00000 0.00000 0.05641 D56 -3.12507 -0.00000 -0.00000 -0.00000 -0.00000 -3.12507 D57 -3.03038 0.00000 0.00000 0.00000 0.00000 -3.03038 D58 0.07133 -0.00000 -0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 -0.00000 -0.00000 0.00000 -0.00000 3.14005 D60 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 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-0.00002 0.00002 -3.08402 D80 0.05777 -0.00000 0.00004 -0.00001 0.00002 0.05779 D81 0.06834 -0.00000 0.00004 -0.00002 0.00002 0.06836 D82 -3.07304 -0.00000 0.00004 -0.00002 0.00002 -3.07302 D83 -3.13892 -0.00000 0.00000 -0.00000 0.00000 -3.13892 D84 0.00767 -0.00000 0.00000 -0.00000 0.00000 0.00767 D85 0.00245 0.00000 0.00000 -0.00000 0.00000 0.00246 D86 -3.13414 0.00000 0.00000 -0.00000 0.00000 -3.13414 D87 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D90 3.14059 -0.00000 -0.00000 0.00000 -0.00000 3.14058 D91 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 -0.00000 0.00000 -0.00000 0.00000 -3.14084 D93 3.13584 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D94 -0.00413 0.00000 -0.00000 0.00000 -0.00000 -0.00414 D95 -0.00099 0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13898 D98 -0.00206 0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 0.00124 0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14076 D105 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.630161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190711 5.351055 7.722659 2 9 0 -0.346945 7.425103 1.447937 3 9 0 2.943240 10.163506 4.810400 4 8 0 2.714641 5.927661 5.037723 5 1 0 1.767605 5.739015 4.987015 6 7 0 5.186641 6.077060 1.638979 7 7 0 4.918795 8.142580 2.524463 8 7 0 4.749105 7.192559 3.471867 9 7 0 1.876156 7.723254 8.748037 10 7 0 -0.092462 9.153317 15.952812 11 6 0 5.178838 7.422975 1.447845 12 6 0 4.908195 5.971357 2.925540 13 6 0 4.407251 7.546916 4.826828 14 6 0 2.904794 7.320192 5.131739 15 6 0 2.007763 8.102999 4.114819 16 6 0 1.191520 7.401615 3.221443 17 6 0 0.433269 8.113978 2.303485 18 6 0 0.411709 9.510720 2.289972 19 6 0 1.249598 10.194622 3.151259 20 6 0 2.041046 9.495577 4.021534 21 6 0 2.552364 7.841330 6.469243 22 6 0 2.197621 7.119387 7.593779 23 6 0 1.760604 5.499357 9.346518 24 6 0 1.637671 6.844251 9.729835 25 6 0 1.268968 7.317089 11.073613 26 6 0 1.079420 6.427050 12.139858 27 6 0 0.729182 6.894957 13.396726 28 6 0 0.563743 8.271201 13.604796 29 6 0 0.753090 9.170615 12.545643 30 6 0 1.102696 8.692180 11.293553 31 6 0 0.201939 8.757794 14.899801 32 1 0 5.376365 7.887452 0.491061 33 1 0 4.813712 5.059443 3.496886 34 1 0 1.170336 6.319041 3.182073 35 1 0 -0.304438 10.011284 1.638630 36 1 0 2.563657 8.918919 6.596467 37 1 0 1.608530 4.616561 9.952702 38 1 0 1.207696 5.359025 12.001710 39 1 0 0.584657 6.201378 14.217680 40 1 0 0.624987 10.235063 12.709363 41 1 0 1.250417 9.379863 10.468578 42 1 0 4.662629 8.595000 4.967422 43 1 0 4.987686 6.931701 5.518703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079089 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795686 4.949969 4.248095 0.000000 5 H 2.795224 4.454131 4.581422 0.966973 0.000000 6 N 6.820105 5.698621 5.638244 4.205302 4.797231 7 N 6.500484 5.422333 3.634896 4.010066 4.665971 8 N 5.292046 5.488177 3.725499 2.861978 3.646616 9 N 2.603396 7.636919 4.753785 4.206381 4.253737 10 N 9.349091 14.609684 11.592640 11.722792 11.634690 11 C 7.252244 5.525783 4.880080 4.603852 5.195956 12 C 5.548138 5.649175 4.998785 3.045473 3.763903 13 C 4.256841 5.833877 2.998356 2.351891 3.203420 14 C 3.331708 4.914795 2.861673 1.408594 1.953014 15 C 4.541275 3.621664 2.367412 2.466480 2.531171 16 C 5.046199 2.347924 3.636117 2.791292 2.492661 17 C 6.331650 1.347310 4.096967 4.178600 3.823903 18 C 7.069777 2.373685 3.631437 5.068721 4.830968 19 C 6.726331 3.622222 2.371105 4.889995 4.846728 20 C 5.558578 4.075876 1.372003 3.770463 3.888275 21 C 2.811283 5.813153 2.880459 2.395352 2.689345 22 C 1.773036 6.658802 4.191635 2.867219 2.980866 23 C 1.686388 8.398680 6.612811 4.433886 4.366091 24 C 2.562078 8.536154 6.076413 4.900604 4.871630 25 C 3.992968 9.760966 7.080473 6.360224 6.307585 26 C 4.680212 10.832719 8.435394 7.305044 7.218737 27 C 6.059269 12.008857 9.450421 8.645845 8.552062 28 C 6.765635 12.220247 9.305064 9.138560 9.062417 29 C 6.317988 11.287868 8.100405 8.410309 8.362893 30 C 5.009808 10.032103 6.898091 7.026830 6.995406 31 C 8.189777 13.528857 10.549254 10.563328 10.479869 32 H 8.299259 5.821138 5.455017 5.621182 6.152441 33 H 4.982201 6.035471 5.592445 2.744828 3.458479 34 H 4.753429 2.555922 4.535917 2.445709 1.987706 35 H 8.059709 2.593550 4.542104 6.111026 5.810105 36 H 3.759927 6.100037 2.209777 3.376403 3.651825 37 H 2.418989 9.167486 7.680710 5.205716 5.093452 38 H 4.390519 10.865896 8.821002 7.147821 7.047257 39 H 6.744461 12.862026 10.476558 9.427798 9.317635 40 H 7.153478 11.647327 8.232437 9.042921 9.008589 41 H 4.965432 9.367210 5.957745 6.599685 6.600818 42 H 4.921878 6.233078 2.332631 3.303679 4.066719 43 H 3.896015 6.728511 3.889217 2.531042 3.474783 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012987 6.940199 6.031040 0.000000 10 N 15.563358 14.368537 13.529942 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018146 15.529802 12 C 1.320585 2.207982 1.347263 6.794400 14.312276 13 C 3.595874 2.432566 1.441650 4.670483 12.108487 14 C 4.353341 3.395646 2.484542 3.781291 11.377148 15 C 4.509931 3.317364 2.959264 4.650617 12.068645 16 C 4.496624 3.863597 3.572510 5.578120 12.915295 17 C 5.213937 4.491056 4.565147 6.615651 13.698933 18 C 5.917245 4.715995 5.058038 6.859026 13.676809 19 C 5.894202 4.250500 4.621874 6.150135 12.913760 20 C 5.220880 3.514720 3.597167 5.050560 12.125362 21 C 5.777847 4.609993 3.772378 2.379937 9.932497 22 C 6.743910 5.843773 4.848256 1.341755 8.902516 23 C 8.454444 7.968766 6.805115 2.305916 7.773571 24 C 8.868242 8.023018 6.997465 1.339197 6.859343 25 C 10.290682 9.332236 8.361424 2.437612 5.388118 26 C 11.280967 10.494745 9.443869 3.717443 4.831610 27 C 12.600893 11.718171 10.712198 4.859211 3.508400 28 C 13.014077 11.906166 11.016214 5.060709 2.592666 29 C 12.172994 10.901101 10.110107 4.216390 3.510564 30 C 10.804085 9.579228 8.759220 2.831379 4.832158 31 C 14.418148 13.258062 12.398563 6.458907 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449201 33 H 2.150916 3.234561 2.134241 6.580252 13.999302 34 H 4.309339 4.220034 3.695213 5.783593 13.142281 35 H 6.755003 5.617732 6.069947 7.780343 14.341438 36 H 6.287519 4.767661 4.185645 2.555685 9.728880 37 H 9.168092 8.863938 7.648542 3.342811 7.712124 38 H 11.123568 10.551713 9.416031 4.077107 5.630122 39 H 13.394679 12.620790 11.567090 5.822463 3.490432 40 H 12.674820 11.249331 10.563925 4.854556 3.493547 41 H 10.215879 8.837241 8.122751 2.469041 5.650793 42 H 4.206322 2.497670 2.052073 4.776758 11.983380 43 H 3.977719 3.230549 2.077139 4.553764 11.815842 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330464 3.271129 1.549759 0.000000 15 C 4.198917 3.790882 2.563928 1.565752 0.000000 16 C 4.364036 3.993353 3.597124 2.567327 1.398682 17 C 4.871347 5.000273 4.741450 3.838952 2.400017 18 C 5.271942 5.757553 5.124111 4.369156 2.803414 19 C 5.101232 5.592159 4.448443 3.863201 2.424489 20 C 4.556895 4.673529 3.169338 2.590544 1.396096 21 C 5.682238 4.648071 2.494957 1.478076 2.430715 22 C 6.837567 5.518844 3.566688 2.569447 3.620318 23 C 8.818937 7.166524 5.623596 4.731698 5.848993 24 C 9.025860 7.599783 5.674838 4.793183 5.766266 25 C 10.390077 9.024747 6.994566 6.162937 7.041895 26 C 11.494183 9.988535 8.112273 7.296809 8.250569 27 C 12.761426 11.312069 9.348604 8.557109 9.447113 28 C 13.031118 11.756276 9.609883 8.841811 9.600685 29 C 12.074875 10.956574 8.693066 7.938505 8.590274 30 C 10.731438 9.586883 7.351886 6.564895 7.259511 31 C 14.405082 13.164193 10.982516 10.236560 10.954707 32 H 1.081754 3.133256 4.455785 5.288321 4.952329 33 H 3.149313 1.080255 2.849821 3.380488 4.185502 34 H 4.504920 3.762749 3.832821 2.794968 2.180322 35 H 6.066470 6.719277 6.199816 5.453710 3.888358 36 H 5.965343 5.259342 2.900491 2.194933 2.670828 37 H 9.641351 7.880625 6.534095 5.677288 6.811425 38 H 11.463591 9.820666 8.154934 7.343215 8.388835 39 H 13.625986 12.093730 10.227942 9.443998 10.378304 40 H 12.468648 11.499923 9.146912 8.432934 8.962363 41 H 10.031726 9.049567 6.719720 5.954919 6.524892 42 H 3.745335 3.333629 1.087871 2.177641 2.831486 43 H 4.104847 2.766419 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548726 4.681714 4.983530 4.271323 2.998210 22 C 4.495466 5.664748 6.085912 5.485600 4.293220 23 C 6.438865 7.629048 8.228328 7.790242 6.663624 24 C 6.547433 7.629775 7.997787 7.392784 6.306897 25 C 7.853007 8.845822 9.093913 8.428776 7.421168 26 C 8.972206 10.000874 10.342877 9.747742 8.731997 27 C 10.198375 11.163941 11.415033 10.776280 9.817252 28 C 10.438597 11.303158 11.383530 10.651121 9.773456 29 C 9.500647 10.301484 10.266986 9.463063 8.626985 30 C 8.175109 9.033481 9.067079 8.281054 7.376192 31 C 11.798413 12.614880 12.634029 11.882353 11.057276 32 H 5.020353 5.269761 5.524390 5.424932 5.116117 33 H 4.322258 5.471990 6.375589 6.260386 5.257587 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946614 4.859648 4.850465 3.901747 2.689970 37 H 7.296593 8.492567 9.170747 8.803592 7.692244 38 H 9.014739 10.111631 10.591884 10.085397 9.027112 39 H 11.078181 12.067685 12.379494 11.783625 10.813612 40 H 9.918166 10.621585 10.446715 9.578576 8.833484 41 H 7.512517 8.302949 8.222539 7.362540 6.496374 42 H 4.064629 5.021497 5.106623 4.184020 2.928898 43 H 4.461961 5.698957 6.165679 5.497703 4.183020 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555135 1.471481 0.000000 26 C 6.027075 4.732498 3.021155 2.508767 1.401777 27 C 7.225623 5.990065 4.406327 3.778096 2.422069 28 C 7.419940 6.334710 5.220012 4.266711 2.795453 29 C 6.475108 5.551141 4.972688 3.758088 2.422511 30 C 5.108761 4.166637 3.797092 2.479164 1.402461 31 C 8.799927 7.748876 6.624636 5.696623 4.225387 32 H 6.611790 7.819395 9.858795 10.021030 11.366020 33 H 4.656984 5.279378 6.613107 7.219587 8.664235 34 H 3.877223 4.599894 6.246654 6.585396 7.955013 35 H 6.017046 7.077229 9.166974 8.903341 9.937464 36 H 1.085132 2.089720 4.461062 3.870361 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943569 38 H 6.211132 4.848575 2.715777 2.748125 2.167749 39 H 8.160857 6.878987 5.060030 4.654339 3.405621 40 H 6.955849 6.192722 5.918215 4.626091 3.406605 41 H 4.478485 3.777753 4.071564 2.669276 2.149754 42 H 2.697536 3.892486 6.097641 5.907290 7.101799 43 H 2.767985 3.482187 5.207478 5.381811 6.695850 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418180 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501639 13.752728 13.974213 12.974364 11.644984 33 H 9.514003 10.865511 11.425737 10.736405 9.367840 34 H 8.958898 10.240383 10.621301 9.797041 8.451773 35 H 11.182021 12.207894 12.123149 10.990360 9.845689 36 H 6.256321 7.328386 7.316821 6.223681 4.924269 37 H 2.888163 4.222043 5.271221 5.309853 4.320235 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305614 9.455967 9.566082 8.546652 7.259648 43 H 7.705123 8.955415 9.313991 8.504259 7.179228 31 32 33 34 35 31 C 0.000000 32 H 15.334405 0.000000 33 H 12.844171 4.165237 0.000000 34 H 12.007933 5.233750 3.867801 0.000000 35 H 13.329903 6.172446 7.359980 4.264953 0.000000 36 H 8.634178 6.800825 5.437435 4.512072 5.830899 37 H 6.603189 10.696632 7.221280 6.995132 10.093873 38 H 4.578440 12.500631 9.242571 8.871810 11.459646 39 H 2.673391 14.636372 11.581207 11.051764 13.173396 40 H 2.675689 13.318174 11.366714 10.315129 11.111932 41 H 4.595869 10.899614 8.942460 7.903683 8.988006 42 H 10.889279 4.587794 3.832162 4.534708 6.144792 43 H 10.688451 5.132418 2.761044 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612724 2.215932 0.000000 39 H 8.329727 4.663690 2.451176 0.000000 40 H 6.546615 6.335149 4.961458 4.306653 0.000000 41 H 4.114646 4.804521 4.303423 4.960016 2.478638 42 H 2.676638 7.071669 8.478755 10.388770 8.884256 43 H 3.314592 6.036465 7.667530 9.777128 9.036090 41 42 43 41 H 0.000000 42 H 6.520883 0.000000 43 H 6.667978 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148742 0.0583569 0.0552109 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5113234171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000026 0.000015 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1276 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3385. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2824 95. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000165 -0.000000005 0.000000031 2 9 -0.000001237 -0.000000123 0.000000602 3 9 -0.000000518 -0.000000022 -0.000000157 4 8 -0.000000498 -0.000000099 0.000000040 5 1 -0.000000371 -0.000000022 0.000000166 6 7 -0.000001194 -0.000000118 -0.000000599 7 7 -0.000000922 0.000000022 -0.000000734 8 7 -0.000000908 -0.000000088 -0.000000598 9 7 0.000000405 0.000000025 -0.000000060 10 7 0.000002123 0.000000201 0.000000524 11 6 -0.000001372 -0.000000035 -0.000000660 12 6 -0.000000897 -0.000000175 -0.000000726 13 6 -0.000000523 -0.000000122 -0.000000454 14 6 -0.000000422 0.000000060 -0.000000121 15 6 -0.000000641 -0.000000116 0.000000078 16 6 -0.000000839 -0.000000038 0.000000231 17 6 -0.000001173 -0.000000178 0.000000301 18 6 -0.000001117 -0.000000086 0.000000440 19 6 -0.000000829 -0.000000081 0.000000235 20 6 -0.000000680 -0.000000067 -0.000000250 21 6 -0.000000101 -0.000000139 -0.000000178 22 6 0.000000181 0.000000120 0.000000081 23 6 0.000000649 0.000000115 0.000000050 24 6 0.000000632 0.000000028 0.000000242 25 6 0.000000992 0.000000099 0.000000215 26 6 0.000001224 0.000000100 0.000000182 27 6 0.000001510 0.000000170 0.000000406 28 6 0.000001586 0.000000120 0.000000361 29 6 0.000001312 0.000000149 0.000000294 30 6 0.000001061 0.000000044 0.000000221 31 6 0.000001836 0.000000148 0.000000405 32 1 -0.000001509 -0.000000126 -0.000000752 33 1 -0.000000802 -0.000000022 -0.000000550 34 1 -0.000000888 -0.000000098 0.000000282 35 1 -0.000001265 -0.000000146 0.000000505 36 1 -0.000000077 0.000000009 -0.000000135 37 1 0.000000741 0.000000044 0.000000193 38 1 0.000001197 0.000000109 0.000000281 39 1 0.000001719 0.000000153 0.000000394 40 1 0.000001352 0.000000111 0.000000303 41 1 0.000000826 0.000000080 0.000000170 42 1 -0.000000477 -0.000000017 -0.000000611 43 1 -0.000000254 0.000000015 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002123 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000041 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= -1.86D-11 DEPred=-6.63D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 6.76D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 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 --- 0.00052 0.00315 0.00352 0.00629 0.01009 Eigenvalues --- 0.01179 0.01490 0.01521 0.01709 0.01785 Eigenvalues --- 0.01793 0.01817 0.01868 0.02019 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02140 0.02165 Eigenvalues --- 0.02170 0.02173 0.02200 0.02206 0.02228 Eigenvalues --- 0.02295 0.02386 0.02408 0.02474 0.02500 Eigenvalues --- 0.02526 0.03875 0.04629 0.04752 0.05516 Eigenvalues --- 0.05672 0.06282 0.06563 0.07147 0.07309 Eigenvalues --- 0.07747 0.08404 0.09392 0.11753 0.12747 Eigenvalues --- 0.15194 0.15687 0.15821 0.15939 0.15970 Eigenvalues --- 0.15993 0.16002 0.16005 0.16022 0.16127 Eigenvalues --- 0.16226 0.16402 0.18600 0.20766 0.22043 Eigenvalues --- 0.22658 0.22966 0.23244 0.23634 0.23784 Eigenvalues --- 0.23917 0.24219 0.24331 0.24728 0.24958 Eigenvalues --- 0.25080 0.25120 0.25466 0.25815 0.26284 Eigenvalues --- 0.27358 0.28225 0.31916 0.33045 0.34256 Eigenvalues --- 0.34389 0.34705 0.34961 0.35197 0.35316 Eigenvalues --- 0.35359 0.35384 0.35450 0.35529 0.35686 Eigenvalues --- 0.35801 0.35911 0.36186 0.36642 0.39368 Eigenvalues --- 0.39773 0.40709 0.41158 0.41754 0.42366 Eigenvalues --- 0.43094 0.43710 0.44603 0.45440 0.45522 Eigenvalues --- 0.46434 0.46472 0.46673 0.46861 0.48552 Eigenvalues --- 0.49104 0.50786 0.51471 0.51833 0.52127 Eigenvalues --- 0.53856 0.53947 0.54348 0.55742 0.56876 Eigenvalues --- 0.59869 0.65853 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.93940182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.21560103D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95884 0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.05943 0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 -0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R41 2.04920 -0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 0.00000 0.00000 -0.00000 -0.00000 2.70218 R44 2.61770 0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 -0.00000 0.00000 0.00000 0.00000 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 0.00000 0.00000 0.00000 1.83628 A22 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 0.00000 0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A28 2.12755 -0.00000 0.00000 -0.00000 -0.00000 2.12755 A29 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 A30 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 -0.00000 0.00000 0.00000 0.00000 2.13608 A32 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12725 -0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07052 0.00000 0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 A38 2.14522 0.00000 0.00000 -0.00000 -0.00000 2.14522 A39 2.08749 -0.00000 0.00000 0.00000 0.00000 2.08749 A40 2.05201 -0.00000 0.00000 0.00000 0.00000 2.05201 A41 2.09129 -0.00000 0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A43 2.23073 -0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 A45 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A50 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A51 2.23517 -0.00000 0.00000 0.00000 0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A53 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18846 0.00000 0.00000 0.00000 0.00000 2.18846 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 -0.00000 0.00000 0.00000 0.00000 2.10545 A59 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08184 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13552 0.00000 0.00000 0.00001 0.00001 3.13553 D5 -2.88480 0.00000 0.00000 0.00000 0.00000 -2.88480 D6 -0.78400 -0.00000 0.00000 0.00000 0.00000 -0.78400 D7 1.29162 -0.00000 0.00000 0.00000 0.00000 1.29163 D8 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D9 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D12 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 D14 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D15 -3.13347 -0.00000 0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 0.00000 -0.00000 -0.00000 3.11224 D19 -0.03070 0.00000 0.00000 -0.00000 -0.00000 -0.03070 D20 1.78291 -0.00000 0.00000 0.00000 0.00000 1.78291 D21 -0.33351 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41032 0.00000 0.00000 0.00000 0.00000 -2.41032 D23 -1.32037 -0.00000 0.00000 0.00000 0.00000 -1.32037 D24 2.84640 0.00000 0.00000 0.00001 0.00001 2.84640 D25 0.76958 0.00000 0.00000 0.00000 0.00000 0.76959 D26 0.01009 0.00000 0.00000 -0.00000 -0.00000 0.01009 D27 -3.08038 -0.00000 0.00000 -0.00001 -0.00001 -3.08039 D28 -0.00948 -0.00000 0.00000 0.00000 0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D30 1.13977 0.00000 0.00000 0.00001 0.00001 1.13978 D31 -0.97448 0.00000 0.00000 0.00001 0.00001 -0.97447 D32 -3.02317 0.00000 0.00000 0.00001 0.00001 -3.02316 D33 -3.05174 0.00000 0.00000 0.00001 0.00001 -3.05173 D34 1.11720 -0.00000 0.00000 0.00001 0.00001 1.11721 D35 -0.93150 -0.00000 0.00000 0.00001 0.00001 -0.93148 D36 -0.96410 0.00000 0.00000 0.00001 0.00001 -0.96409 D37 -3.07835 0.00000 0.00000 0.00001 0.00001 -3.07834 D38 1.15614 -0.00000 0.00000 0.00001 0.00001 1.15616 D39 -0.04414 -0.00000 0.00000 0.00000 0.00000 -0.04414 D40 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D41 1.99922 0.00000 0.00000 0.00000 0.00000 1.99922 D42 -1.08662 0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 0.00000 0.00000 0.00000 0.00000 -2.18247 D44 1.01487 0.00000 0.00000 0.00000 0.00000 1.01488 D45 0.10822 -0.00000 0.00000 -0.00001 -0.00001 0.10821 D46 -3.02646 -0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 0.00000 -0.00001 -0.00001 -1.93953 D48 1.20899 -0.00000 0.00000 -0.00001 -0.00001 1.20899 D49 2.24435 -0.00000 0.00000 -0.00001 -0.00001 2.24434 D50 -0.89033 0.00000 0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02938 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D53 -0.02218 -0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 -0.00000 0.00000 -0.00000 -0.00000 0.05641 D56 -3.12507 0.00000 0.00000 -0.00000 -0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 0.00000 0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 -0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08882 D65 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 0.00000 0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 0.00000 0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00001 0.00001 0.07909 D72 -3.12046 0.00000 0.00000 0.00001 0.00001 -3.12045 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01431 -0.00000 0.00000 0.00001 0.00001 0.01432 D75 0.00454 -0.00000 0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 -0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12927 -0.00000 0.00000 -0.00001 -0.00001 -3.12929 D78 0.00209 -0.00000 0.00000 -0.00001 -0.00001 0.00208 D79 -3.08402 -0.00000 0.00000 -0.00012 -0.00012 -3.08413 D80 0.05779 -0.00000 0.00000 -0.00011 -0.00011 0.05768 D81 0.06836 -0.00000 0.00000 -0.00012 -0.00012 0.06824 D82 -3.07302 -0.00000 0.00000 -0.00012 -0.00012 -3.07313 D83 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D84 0.00767 -0.00000 0.00000 -0.00001 -0.00001 0.00766 D85 0.00246 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13414 -0.00000 0.00000 -0.00001 -0.00001 -3.13415 D87 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14058 -0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 0.00000 0.00000 0.00001 0.00001 3.13585 D94 -0.00414 0.00000 0.00000 0.00001 0.00001 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13898 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00016 -0.00000 0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.857695D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190753 5.351050 7.722671 2 9 0 -0.346962 7.425041 1.447970 3 9 0 2.943219 10.163499 4.810392 4 8 0 2.714676 5.927653 5.037735 5 1 0 1.767643 5.738993 4.987031 6 7 0 5.186635 6.077113 1.638950 7 7 0 4.918781 8.142622 2.524458 8 7 0 4.749108 7.192590 3.471853 9 7 0 1.876168 7.723249 8.748040 10 7 0 -0.092487 9.153337 15.952798 11 6 0 5.178819 7.423031 1.447830 12 6 0 4.908203 5.971395 2.925513 13 6 0 4.407262 7.546931 4.826821 14 6 0 2.904811 7.320186 5.131744 15 6 0 2.007761 8.102978 4.114827 16 6 0 1.191519 7.401580 3.221462 17 6 0 0.433252 8.113929 2.303507 18 6 0 0.411676 9.510671 2.289988 19 6 0 1.249565 10.194587 3.151263 20 6 0 2.041028 9.495556 4.021535 21 6 0 2.552381 7.841325 6.469248 22 6 0 2.197645 7.119381 7.593785 23 6 0 1.760637 5.499353 9.346528 24 6 0 1.637684 6.844247 9.729839 25 6 0 1.268971 7.317089 11.073613 26 6 0 1.079288 6.427044 12.139830 27 6 0 0.729043 6.894956 13.396694 28 6 0 0.563732 8.271211 13.604789 29 6 0 0.753211 9.170631 12.545665 30 6 0 1.102823 8.692191 11.293578 31 6 0 0.201920 8.757809 14.899790 32 1 0 5.376332 7.887519 0.491049 33 1 0 4.813733 5.059474 3.496850 34 1 0 1.170347 6.319006 3.182097 35 1 0 -0.304482 10.011224 1.638649 36 1 0 2.563665 8.918914 6.596468 37 1 0 1.608580 4.616555 9.952714 38 1 0 1.207454 5.359008 12.001661 39 1 0 0.584411 6.201372 14.217624 40 1 0 0.625206 10.235088 12.709404 41 1 0 1.250646 9.379878 10.468626 42 1 0 4.662629 8.595016 4.967422 43 1 0 4.987712 6.931717 5.518686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079075 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795684 4.949971 4.248095 0.000000 5 H 2.795219 4.454129 4.581423 0.966973 0.000000 6 N 6.820127 5.698603 5.638218 4.205312 4.797237 7 N 6.500495 5.422342 3.634870 4.010078 4.665981 8 N 5.292060 5.488175 3.725482 2.861986 3.646621 9 N 2.603396 7.636900 4.753787 4.206379 4.253732 10 N 9.349094 14.609647 11.592633 11.722790 11.634684 11 C 7.252259 5.525781 4.880051 4.603865 5.195965 12 C 5.548160 5.649157 4.998766 3.045481 3.763906 13 C 4.256848 5.833879 2.998353 2.351892 3.203420 14 C 3.331708 4.914795 2.861673 1.408594 1.953014 15 C 4.541270 3.621663 2.367412 2.466481 2.531170 16 C 5.046189 2.347924 3.636117 2.791293 2.492659 17 C 6.331639 1.347310 4.096968 4.178601 3.823902 18 C 7.069767 2.373685 3.631437 5.068723 4.830968 19 C 6.726326 3.622222 2.371105 4.889996 4.846728 20 C 5.558575 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813150 2.880460 2.395352 2.689346 22 C 1.773035 6.658791 4.191636 2.867217 2.980862 23 C 1.686388 8.398658 6.612812 4.433884 4.366083 24 C 2.562079 8.536129 6.076415 4.900602 4.871622 25 C 3.992969 9.760937 7.080473 6.360222 6.307578 26 C 4.680215 10.832638 8.435401 7.305042 7.218710 27 C 6.059272 12.008779 9.450425 8.645843 8.552038 28 C 6.765637 12.220213 9.305059 9.138558 9.062410 29 C 6.317990 11.287883 8.100393 8.410307 8.362904 30 C 5.009810 10.032125 6.898080 7.026828 6.995420 31 C 8.189780 13.528821 10.549248 10.563326 10.479863 32 H 8.299274 5.821141 5.454984 5.621195 6.152452 33 H 4.982229 6.035445 5.592431 2.744832 3.458476 34 H 4.753418 2.555922 4.535918 2.445711 1.987703 35 H 8.059699 2.593551 4.542103 6.111027 5.810105 36 H 3.759927 6.100036 2.209779 3.376403 3.651827 37 H 2.418987 9.167464 7.680711 5.205713 5.093444 38 H 4.390523 10.865776 8.821018 7.147821 7.047214 39 H 6.744464 12.861916 10.476566 9.427795 9.317600 40 H 7.153479 11.647376 8.232417 9.042919 9.008611 41 H 4.965433 9.367282 5.957725 6.599684 6.600850 42 H 4.921878 6.233087 2.332630 3.303678 4.066719 43 H 3.896029 6.728509 3.889221 2.531037 3.474780 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012996 6.940197 6.031046 0.000000 10 N 15.563371 14.368530 13.529950 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018147 15.529801 12 C 1.320585 2.207982 1.347263 6.794412 14.312295 13 C 3.595874 2.432566 1.441650 4.670490 12.108494 14 C 4.353339 3.395647 2.484542 3.781290 11.377145 15 C 4.509914 3.317360 2.959257 4.650610 12.068631 16 C 4.496610 3.863605 3.572507 5.578107 12.915272 17 C 5.213914 4.491059 4.565140 6.615636 13.698902 18 C 5.917212 4.715987 5.058025 6.859012 13.676778 19 C 5.894167 4.250481 4.621857 6.150126 12.913737 20 C 5.220852 3.514702 3.597151 5.050554 12.125347 21 C 5.777846 4.609988 3.772378 2.379937 9.932494 22 C 6.743919 5.843773 4.848262 1.341755 8.902515 23 C 8.454467 7.968775 6.805131 2.305916 7.773575 24 C 8.868260 8.023023 6.997477 1.339197 6.859344 25 C 10.290699 9.332238 8.361435 2.437611 5.388118 26 C 11.281011 10.494775 9.443911 3.717446 4.831610 27 C 12.600933 11.718195 10.712234 4.859213 3.508399 28 C 13.014092 11.906163 11.016223 5.060708 2.592666 29 C 12.172983 10.901072 10.110089 4.216386 3.510564 30 C 10.804073 9.579198 8.759199 2.831374 4.832158 31 C 14.418162 13.258057 12.398571 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969728 16.449193 33 H 2.150915 3.234561 2.134242 6.580272 13.999334 34 H 4.309337 4.220050 3.695218 5.783580 13.142259 35 H 6.754968 5.617722 6.069934 7.780328 14.341401 36 H 6.287510 4.767648 4.185639 2.555685 9.728874 37 H 9.168117 8.863948 7.648557 3.342811 7.712135 38 H 11.123638 10.551769 9.416100 4.077115 5.630121 39 H 13.394735 12.620830 11.567143 5.822465 3.490432 40 H 12.674791 11.249281 10.563886 4.854549 3.493547 41 H 10.215843 8.837184 8.122702 2.469032 5.650793 42 H 4.206321 2.497668 2.052073 4.776757 11.983378 43 H 3.977721 3.230548 2.077139 4.553784 11.815867 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330463 3.271127 1.549759 0.000000 15 C 4.198905 3.790867 2.563928 1.565753 0.000000 16 C 4.364034 3.993339 3.597125 2.567328 1.398682 17 C 4.871337 5.000253 4.741451 3.838953 2.400017 18 C 5.271919 5.757528 5.124111 4.369157 2.803414 19 C 5.101200 5.592133 4.448441 3.863202 2.424489 20 C 4.556868 4.673506 3.169335 2.590544 1.396096 21 C 5.682233 4.648073 2.494958 1.478076 2.430714 22 C 6.837570 5.518855 3.566693 2.569446 3.620314 23 C 8.818952 7.166549 5.623606 4.731698 5.848985 24 C 9.025868 7.599804 5.674849 4.793183 5.766257 25 C 10.390083 9.024768 6.994577 6.162937 7.041884 26 C 11.494216 9.988585 8.112315 7.296814 8.250545 27 C 12.761454 11.312116 9.348641 8.557112 9.447089 28 C 13.031120 11.756297 9.609892 8.841809 9.600672 29 C 12.074852 10.956568 8.693045 7.938498 8.590274 30 C 10.731415 9.586874 7.351862 6.564888 7.259515 31 C 14.405082 13.164213 10.982524 10.236557 10.954693 32 H 1.081754 3.133256 4.455785 5.288321 4.952318 33 H 3.149313 1.080255 2.849822 3.380486 4.185486 34 H 4.504931 3.762743 3.832824 2.794969 2.180322 35 H 6.066444 6.719250 6.199816 5.453711 3.888358 36 H 5.965331 5.259338 2.900490 2.194933 2.670828 37 H 9.641367 7.880650 6.534103 5.677286 6.811418 38 H 11.463650 9.820744 8.155005 7.343228 8.388803 39 H 13.626029 12.093793 10.227996 9.444004 10.378273 40 H 12.468604 11.499898 9.146871 8.432922 8.962372 41 H 10.031678 9.049532 6.719664 5.954906 6.524911 42 H 3.745334 3.333630 1.087871 2.177641 2.831491 43 H 4.104847 2.766421 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433941 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397190 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681711 4.983528 4.271322 2.998210 22 C 4.495457 5.664738 6.085904 5.485595 4.293217 23 C 6.438850 7.629030 8.228313 7.790233 6.663618 24 C 6.547416 7.629755 7.997769 7.392772 6.306890 25 C 7.852988 8.845798 9.093890 8.428760 7.421159 26 C 8.972157 10.000810 10.342817 9.747703 8.731977 27 C 10.198328 11.163878 11.414973 10.776240 9.817231 28 C 10.438575 11.303130 11.383502 10.651101 9.773443 29 C 9.500654 10.301495 10.266995 9.463067 8.626984 30 C 8.175121 9.033498 9.067096 8.281064 7.376194 31 C 11.798390 12.614850 12.633998 11.882330 11.057262 32 H 5.020354 5.269754 5.524366 5.424897 5.116088 33 H 4.322237 5.471963 6.375562 6.260361 5.257567 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399053 2.141498 1.089806 2.176393 3.383116 36 H 3.946613 4.859648 4.850465 3.901748 2.689972 37 H 7.296578 8.492549 9.170732 8.803582 7.692239 38 H 9.014668 10.111537 10.591797 10.085343 9.027086 39 H 11.078116 12.067598 12.379411 11.783571 10.813585 40 H 9.918191 10.621622 10.446751 9.578597 8.833489 41 H 7.512560 8.303008 8.222598 7.362578 6.496390 42 H 4.064636 5.021505 5.106630 4.184024 2.928901 43 H 4.461960 5.698956 6.165679 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225305 1.403847 0.000000 25 C 4.808549 3.607038 2.555137 1.471481 0.000000 26 C 6.027080 4.732502 3.021156 2.508768 1.401777 27 C 7.225627 5.990067 4.406329 3.778097 2.422070 28 C 7.419938 6.334710 5.220016 4.266712 2.795454 29 C 6.475100 5.551137 4.972693 3.758088 2.422512 30 C 5.108753 4.166633 3.797096 2.479164 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611784 7.819396 9.858808 10.021035 11.366022 33 H 4.656990 5.279396 6.613140 7.219616 8.664266 34 H 3.877220 4.599884 6.246637 6.585379 7.954994 35 H 6.017044 7.077220 9.166957 8.903320 9.937438 36 H 1.085132 2.089720 4.461062 3.870361 4.928174 37 H 4.839880 3.489366 1.081626 2.239002 2.943574 38 H 6.211145 4.848583 2.715776 2.748128 2.167749 39 H 8.160863 6.878990 5.060032 4.654341 3.405621 40 H 6.955836 6.192717 5.918220 4.626091 3.406606 41 H 4.478470 3.777746 4.071569 2.669275 2.149755 42 H 2.697531 3.892484 6.097644 5.907292 7.101802 43 H 2.767993 3.482202 5.207500 5.381835 6.695877 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501667 13.752750 13.974209 12.974336 11.644956 33 H 9.514065 10.865569 11.425769 10.736410 9.367842 34 H 8.958847 10.240334 10.621280 9.797049 8.451786 35 H 11.181948 12.207822 12.123116 10.990374 9.845710 36 H 6.256329 7.328390 7.316817 6.223668 4.924256 37 H 2.888164 4.222048 5.271230 5.309864 4.320245 38 H 1.084535 2.129349 3.386048 3.876951 3.409170 39 H 2.147804 1.084391 2.158757 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147838 41 H 3.397281 3.875627 3.396544 2.146000 1.084117 42 H 8.305653 9.456000 9.566082 8.546616 7.259608 43 H 7.705195 8.955480 9.314017 8.504244 7.179207 31 32 33 34 35 31 C 0.000000 32 H 15.334398 0.000000 33 H 12.844203 4.165237 0.000000 34 H 12.007912 5.233764 3.867784 0.000000 35 H 13.329867 6.172419 7.359950 4.264953 0.000000 36 H 8.634173 6.800810 5.437437 4.512071 5.830899 37 H 6.603199 10.696647 7.221313 6.995115 10.093856 38 H 4.578438 12.500684 9.242661 8.871735 11.459541 39 H 2.673391 14.636409 11.581282 11.051698 13.173296 40 H 2.675690 13.318126 11.366701 10.315157 11.111978 41 H 4.595869 10.899563 8.942435 7.903727 8.988077 42 H 10.889278 4.587792 3.832163 4.534715 6.144799 43 H 10.688477 5.132418 2.761047 4.517448 7.248817 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612741 2.215925 0.000000 39 H 8.329736 4.663692 2.451174 0.000000 40 H 6.546596 6.335161 4.961458 4.306653 0.000000 41 H 4.114622 4.804532 4.303424 4.960016 2.478637 42 H 2.676631 7.071669 8.478827 10.388823 8.884194 43 H 3.314599 6.036482 7.667642 9.777218 9.036047 41 42 43 41 H 0.000000 42 H 6.520804 0.000000 43 H 6.667913 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148746 0.0583568 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5120935321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000112 -0.000064 0.000036 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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2310. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2836 91. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2507 1715. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 -0.000000067 0.000000137 2 9 -0.000001228 -0.000000119 0.000000614 3 9 -0.000000415 -0.000000042 -0.000000195 4 8 -0.000000440 -0.000000194 -0.000000244 5 1 -0.000000413 -0.000000021 0.000000127 6 7 -0.000001127 -0.000000189 -0.000000747 7 7 -0.000001153 -0.000000285 -0.000000756 8 7 -0.000000646 -0.000000167 -0.000000498 9 7 0.000000517 -0.000000020 -0.000000188 10 7 0.000002098 0.000000191 0.000000495 11 6 -0.000001198 0.000000150 -0.000000725 12 6 -0.000001111 0.000000048 -0.000000622 13 6 -0.000000645 -0.000000081 -0.000000484 14 6 -0.000000280 0.000000348 -0.000000109 15 6 -0.000000555 -0.000000348 0.000000231 16 6 -0.000000859 0.000000078 0.000000146 17 6 -0.000001133 -0.000000098 0.000000286 18 6 -0.000000997 -0.000000168 0.000000430 19 6 -0.000000899 -0.000000124 0.000000181 20 6 -0.000000888 0.000000013 -0.000000127 21 6 -0.000000156 -0.000000172 -0.000000267 22 6 0.000000116 0.000000284 0.000000282 23 6 0.000000605 0.000000092 0.000000028 24 6 0.000000570 0.000000006 0.000000360 25 6 0.000000983 0.000000150 0.000000219 26 6 0.000001287 0.000000075 0.000000152 27 6 0.000001509 0.000000245 0.000000470 28 6 0.000001581 0.000000060 0.000000281 29 6 0.000001270 0.000000173 0.000000342 30 6 0.000001039 -0.000000031 0.000000138 31 6 0.000001865 0.000000191 0.000000515 32 1 -0.000001490 -0.000000147 -0.000000808 33 1 -0.000000810 -0.000000045 -0.000000492 34 1 -0.000000902 -0.000000100 0.000000337 35 1 -0.000001298 -0.000000185 0.000000544 36 1 -0.000000084 0.000000030 -0.000000146 37 1 0.000000741 0.000000020 0.000000226 38 1 0.000001228 0.000000099 0.000000257 39 1 0.000001729 0.000000162 0.000000403 40 1 0.000001328 0.000000105 0.000000305 41 1 0.000000812 0.000000081 0.000000148 42 1 -0.000000409 -0.000000020 -0.000000648 43 1 -0.000000325 0.000000023 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002098 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000056 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= 7.73D-12 DEPred=-1.86D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 2.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 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 --- 0.00056 0.00291 0.00370 0.00610 0.00981 Eigenvalues --- 0.01189 0.01486 0.01524 0.01707 0.01786 Eigenvalues --- 0.01811 0.01852 0.01875 0.02020 0.02063 Eigenvalues --- 0.02064 0.02126 0.02128 0.02132 0.02168 Eigenvalues --- 0.02170 0.02174 0.02200 0.02206 0.02227 Eigenvalues --- 0.02294 0.02388 0.02403 0.02476 0.02503 Eigenvalues --- 0.02533 0.03952 0.04624 0.04750 0.05514 Eigenvalues --- 0.05677 0.06297 0.06564 0.07118 0.07284 Eigenvalues --- 0.07780 0.08404 0.09392 0.11683 0.12773 Eigenvalues --- 0.15215 0.15682 0.15823 0.15947 0.15959 Eigenvalues --- 0.15991 0.16002 0.16005 0.16026 0.16127 Eigenvalues --- 0.16232 0.16461 0.18632 0.20753 0.22042 Eigenvalues --- 0.22651 0.22965 0.23291 0.23609 0.23773 Eigenvalues --- 0.23911 0.24177 0.24355 0.24719 0.24962 Eigenvalues --- 0.25085 0.25122 0.25461 0.25815 0.26290 Eigenvalues --- 0.27339 0.28226 0.31907 0.33088 0.34253 Eigenvalues --- 0.34409 0.34719 0.34962 0.35199 0.35316 Eigenvalues --- 0.35359 0.35382 0.35449 0.35531 0.35704 Eigenvalues --- 0.35809 0.35918 0.36252 0.36669 0.39272 Eigenvalues --- 0.39838 0.40726 0.41162 0.41763 0.42366 Eigenvalues --- 0.43000 0.43528 0.44616 0.45424 0.45503 Eigenvalues --- 0.46419 0.46550 0.46675 0.46851 0.48559 Eigenvalues --- 0.49117 0.50808 0.51423 0.51855 0.52146 Eigenvalues --- 0.53761 0.54031 0.54273 0.55648 0.56870 Eigenvalues --- 0.59872 0.65881 1.26373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.80064160D-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: 0.46425 0.53575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 -0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 -0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R15 2.19724 0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95884 -0.00000 -0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 0.00000 -0.00000 0.00000 2.79316 R23 2.64313 -0.00000 -0.00000 0.00000 -0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 -0.00000 -0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 -0.00000 0.00000 -0.00000 2.63990 R28 2.61274 -0.00000 0.00000 -0.00000 0.00000 2.61274 R29 2.05943 -0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 -0.00000 -0.00000 2.58584 R31 2.61276 0.00000 0.00000 0.00000 0.00000 2.61276 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65289 -0.00000 -0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 -0.00000 -0.00000 -0.00000 2.78070 R36 2.64897 -0.00000 -0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 -0.00000 -0.00000 -0.00000 2.65027 R38 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70218 0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 -0.00000 -0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 -0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 -0.00000 0.00000 2.11240 A7 2.25483 -0.00000 -0.00000 0.00000 0.00000 2.25483 A8 1.95837 0.00000 -0.00000 0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 0.00000 0.00000 -0.00000 0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 0.00000 -0.00000 0.00000 -0.00000 1.90789 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.88391 -0.00000 -0.00000 0.00000 -0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A21 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09129 A42 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A43 2.23073 0.00000 0.00000 0.00000 0.00000 2.23073 A44 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 A45 2.01069 -0.00000 -0.00000 0.00000 -0.00000 2.01069 A46 1.96644 -0.00000 -0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 -0.00000 -0.00000 -0.00000 2.19062 A48 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A49 1.94927 -0.00000 -0.00000 0.00000 0.00000 1.94927 A50 2.09872 -0.00000 0.00000 -0.00000 0.00000 2.09872 A51 2.23517 0.00000 -0.00000 -0.00000 -0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 0.00000 1.99657 A53 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A54 2.18846 0.00000 -0.00000 0.00000 -0.00000 2.18846 A55 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A56 2.08057 -0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A58 2.10545 -0.00000 -0.00000 -0.00000 -0.00000 2.10545 A59 2.10876 -0.00000 -0.00000 0.00000 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0.07132 D59 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 -0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 0.00000 -0.00000 0.00000 0.00000 -3.10978 D64 0.08882 0.00000 0.00000 0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 -0.00000 0.00000 -0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 0.00000 -0.00000 0.00000 -0.00000 0.07909 D72 -3.12045 0.00000 -0.00001 0.00000 -0.00001 -3.12046 D73 -3.06932 0.00000 -0.00000 0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 -0.00000 0.00000 -0.00000 0.01432 D75 0.00454 -0.00000 0.00000 -0.00000 0.00000 0.00454 D76 3.13590 0.00000 -0.00000 0.00000 -0.00000 3.13590 D77 -3.12929 -0.00000 0.00001 -0.00000 0.00001 -3.12928 D78 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D79 -3.08413 0.00000 0.00006 0.00000 0.00006 -3.08407 D80 0.05768 0.00000 0.00006 0.00000 0.00006 0.05774 D81 0.06824 0.00000 0.00007 0.00000 0.00007 0.06830 D82 -3.07313 0.00000 0.00006 0.00000 0.00006 -3.07307 D83 -3.13892 -0.00000 0.00000 -0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00001 0.00000 0.00001 0.00766 D85 0.00245 -0.00000 0.00000 -0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00001 -0.00000 0.00001 -3.13415 D87 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D91 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13585 -0.00000 -0.00001 0.00000 -0.00001 3.13584 D94 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.830056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190732 5.351052 7.722665 2 9 0 -0.346954 7.425075 1.447955 3 9 0 2.943234 10.163500 4.810395 4 8 0 2.714657 5.927656 5.037729 5 1 0 1.767622 5.739004 4.987025 6 7 0 5.186636 6.077087 1.638963 7 7 0 4.918790 8.142601 2.524462 8 7 0 4.749106 7.192573 3.471860 9 7 0 1.876161 7.723251 8.748038 10 7 0 -0.092475 9.153327 15.952805 11 6 0 5.178831 7.423004 1.447838 12 6 0 4.908196 5.971375 2.925524 13 6 0 4.407257 7.546921 4.826825 14 6 0 2.904802 7.320188 5.131742 15 6 0 2.007763 8.102988 4.114823 16 6 0 1.191519 7.401598 3.221453 17 6 0 0.433261 8.113956 2.303496 18 6 0 0.411694 9.510698 2.289981 19 6 0 1.249585 10.194606 3.151262 20 6 0 2.041040 9.495566 4.021534 21 6 0 2.552372 7.841327 6.469245 22 6 0 2.197632 7.119384 7.593782 23 6 0 1.760621 5.499355 9.346523 24 6 0 1.637677 6.844249 9.729837 25 6 0 1.268969 7.317090 11.073613 26 6 0 1.079360 6.427047 12.139845 27 6 0 0.729118 6.894957 13.396711 28 6 0 0.563737 8.271206 13.604792 29 6 0 0.753143 9.170623 12.545652 30 6 0 1.102753 8.692186 11.293563 31 6 0 0.201929 8.757802 14.899795 32 1 0 5.376352 7.887488 0.491057 33 1 0 4.813717 5.059457 3.496864 34 1 0 1.170338 6.319024 3.182086 35 1 0 -0.304458 10.011257 1.638642 36 1 0 2.563661 8.918916 6.596467 37 1 0 1.608556 4.616558 9.952708 38 1 0 1.207587 5.359018 12.001688 39 1 0 0.584545 6.201377 14.217655 40 1 0 0.625084 10.235075 12.709380 41 1 0 1.250520 9.379870 10.468599 42 1 0 4.662631 8.595004 4.967424 43 1 0 4.987698 6.931704 5.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079083 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795684 4.949971 4.248094 0.000000 5 H 2.795220 4.454131 4.581423 0.966973 0.000000 6 N 6.820118 5.698612 5.638228 4.205309 4.797236 7 N 6.500489 5.422341 3.634880 4.010074 4.665978 8 N 5.292053 5.488176 3.725488 2.861982 3.646620 9 N 2.603396 7.636908 4.753787 4.206380 4.253732 10 N 9.349092 14.609664 11.592638 11.722791 11.634685 11 C 7.252253 5.525785 4.880062 4.603860 5.195964 12 C 5.548150 5.649165 4.998773 3.045477 3.763905 13 C 4.256843 5.833878 2.998353 2.351891 3.203420 14 C 3.331707 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531171 16 C 5.046194 2.347924 3.636117 2.791293 2.492661 17 C 6.331645 1.347310 4.096967 4.178601 3.823904 18 C 7.069772 2.373685 3.631437 5.068722 4.830969 19 C 6.726329 3.622222 2.371105 4.889996 4.846729 20 C 5.558577 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813150 2.880459 2.395352 2.689344 22 C 1.773036 6.658796 4.191636 2.867218 2.980863 23 C 1.686388 8.398670 6.612812 4.433885 4.366086 24 C 2.562079 8.536141 6.076415 4.900603 4.871625 25 C 3.992969 9.760951 7.080474 6.360223 6.307580 26 C 4.680213 10.832680 8.435398 7.305042 7.218722 27 C 6.059270 12.008819 9.450423 8.645844 8.552049 28 C 6.765636 12.220229 9.305063 9.138559 9.062412 29 C 6.317989 11.287871 8.100401 8.410308 8.362896 30 C 5.009809 10.032110 6.898087 7.026829 6.995410 31 C 8.189779 13.528838 10.549253 10.563327 10.479864 32 H 8.299268 5.821144 5.454996 5.621191 6.152450 33 H 4.982216 6.035454 5.592436 2.744829 3.458476 34 H 4.753423 2.555922 4.535917 2.445711 1.987706 35 H 8.059703 2.593550 4.542104 6.111027 5.810106 36 H 3.759927 6.100034 2.209778 3.376403 3.651825 37 H 2.418988 9.167476 7.680710 5.205714 5.093447 38 H 4.390521 10.865840 8.821010 7.147820 7.047236 39 H 6.744463 12.861974 10.476563 9.427796 9.317617 40 H 7.153478 11.647346 8.232430 9.042920 9.008597 41 H 4.965433 9.367239 5.957737 6.599684 6.600830 42 H 4.921876 6.233085 2.332631 3.303679 4.066719 43 H 3.896020 6.728510 3.889219 2.531038 3.474780 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012993 6.940198 6.031043 0.000000 10 N 15.563365 14.368533 13.529946 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018147 15.529801 12 C 1.320585 2.207982 1.347263 6.794407 14.312287 13 C 3.595874 2.432566 1.441650 4.670487 12.108491 14 C 4.353340 3.395647 2.484542 3.781291 11.377147 15 C 4.509922 3.317363 2.959260 4.650612 12.068638 16 C 4.496617 3.863604 3.572509 5.578112 12.915282 17 C 5.213925 4.491060 4.565144 6.615642 13.698916 18 C 5.917227 4.715993 5.058031 6.859017 13.676792 19 C 5.894182 4.250491 4.621864 6.150129 12.913748 20 C 5.220864 3.514710 3.597157 5.050557 12.125355 21 C 5.777847 4.609991 3.772378 2.379937 9.932496 22 C 6.743916 5.843773 4.848259 1.341755 8.902515 23 C 8.454457 7.968770 6.805123 2.305916 7.773573 24 C 8.868252 8.023020 6.997471 1.339197 6.859343 25 C 10.290692 9.332237 8.361429 2.437611 5.388118 26 C 11.280989 10.494758 9.443889 3.717445 4.831610 27 C 12.600914 11.718181 10.712215 4.859212 3.508399 28 C 13.014086 11.906164 11.016219 5.060709 2.592666 29 C 12.172990 10.901087 10.110099 4.216388 3.510564 30 C 10.804081 9.579213 8.759211 2.831377 4.832158 31 C 14.418156 13.258059 12.398567 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969730 16.449197 33 H 2.150916 3.234561 2.134241 6.580263 13.999320 34 H 4.309340 4.220047 3.695218 5.783585 13.142268 35 H 6.754984 5.617729 6.069941 7.780333 14.341417 36 H 6.287514 4.767654 4.185642 2.555685 9.728878 37 H 9.168106 8.863942 7.648549 3.342811 7.712129 38 H 11.123602 10.551738 9.416063 4.077111 5.630122 39 H 13.394707 12.620808 11.567115 5.822464 3.490432 40 H 12.674808 11.249307 10.563908 4.854553 3.493547 41 H 10.215863 8.837214 8.122729 2.469037 5.650794 42 H 4.206321 2.497669 2.052073 4.776757 11.983378 43 H 3.977720 3.230548 2.077139 4.553775 11.815855 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330464 3.271128 1.549758 0.000000 15 C 4.198911 3.790873 2.563928 1.565752 0.000000 16 C 4.364037 3.993345 3.597125 2.567328 1.398682 17 C 4.871344 5.000261 4.741451 3.838953 2.400017 18 C 5.271931 5.757538 5.124111 4.369156 2.803414 19 C 5.101215 5.592144 4.448442 3.863201 2.424489 20 C 4.556879 4.673515 3.169336 2.590544 1.396096 21 C 5.682236 4.648073 2.494958 1.478076 2.430714 22 C 6.837569 5.518851 3.566690 2.569446 3.620315 23 C 8.818945 7.166537 5.623600 4.731698 5.848989 24 C 9.025864 7.599795 5.674843 4.793183 5.766261 25 C 10.390080 9.024758 6.994571 6.162937 7.041889 26 C 11.494199 9.988560 8.112292 7.296811 8.250557 27 C 12.761439 11.312093 9.348620 8.557110 9.447101 28 C 13.031119 11.756288 9.609887 8.841810 9.600678 29 C 12.074864 10.956574 8.693057 7.938502 8.590273 30 C 10.731427 9.586881 7.351876 6.564892 7.259512 31 C 14.405082 13.164205 10.982520 10.236558 10.954700 32 H 1.081754 3.133256 4.455785 5.288322 4.952324 33 H 3.149313 1.080255 2.849822 3.380486 4.185491 34 H 4.504930 3.762747 3.832823 2.794969 2.180322 35 H 6.066458 6.719262 6.199817 5.453710 3.888358 36 H 5.965336 5.259340 2.900491 2.194932 2.670827 37 H 9.641359 7.880639 6.534097 5.677287 6.811421 38 H 11.463619 9.820704 8.154965 7.343220 8.388819 39 H 13.626006 12.093761 10.227966 9.444001 10.378289 40 H 12.468627 11.499914 9.146894 8.432928 8.962366 41 H 10.031703 9.049553 6.719695 5.954913 6.524900 42 H 3.745334 3.333629 1.087871 2.177641 2.831490 43 H 4.104847 2.766420 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681711 4.983527 4.271322 2.998209 22 C 4.495461 5.664742 6.085907 5.485597 4.293218 23 C 6.438858 7.629040 8.228320 7.790237 6.663621 24 C 6.547424 7.629765 7.997777 7.392777 6.306894 25 C 7.852996 8.845809 9.093900 8.428767 7.421164 26 C 8.972182 10.000843 10.342848 9.747723 8.731988 27 C 10.198352 11.163911 11.415004 10.776261 9.817243 28 C 10.438585 11.303143 11.383514 10.651110 9.773450 29 C 9.500648 10.301487 10.266987 9.463063 8.626984 30 C 8.175112 9.033486 9.067084 8.281057 7.376193 31 C 11.798401 12.614864 12.634012 11.882341 11.057269 32 H 5.020357 5.269761 5.524380 5.424914 5.116101 33 H 4.322245 5.471973 6.375572 6.260370 5.257574 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850462 3.901745 2.689970 37 H 7.296586 8.492559 9.170739 8.803587 7.692242 38 H 9.014706 10.111586 10.591843 10.085371 9.027100 39 H 11.078150 12.067643 12.379454 11.783599 10.813600 40 H 9.918175 10.621599 10.446728 9.578584 8.833486 41 H 7.512534 8.302973 8.222563 7.362555 6.496381 42 H 4.064634 5.021503 5.106629 4.184024 2.928900 43 H 4.461960 5.698957 6.165679 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027077 4.732500 3.021155 2.508767 1.401777 27 C 7.225625 5.990065 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795453 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108758 4.166635 3.797094 2.479163 1.402461 31 C 8.799926 7.748875 6.624638 5.696624 4.225387 32 H 6.611787 7.819396 9.858802 10.021033 11.366021 33 H 4.656987 5.279388 6.613124 7.219603 8.664252 34 H 3.877220 4.599888 6.246645 6.585386 7.955001 35 H 6.017043 7.077223 9.166965 8.903329 9.937449 36 H 1.085132 2.089720 4.461062 3.870361 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943572 38 H 6.211138 4.848578 2.715776 2.748126 2.167749 39 H 8.160860 6.878988 5.060031 4.654340 3.405621 40 H 6.955843 6.192720 5.918217 4.626091 3.406605 41 H 4.478478 3.777749 4.071566 2.669275 2.149754 42 H 2.697534 3.892484 6.097640 5.907290 7.101799 43 H 2.767991 3.482195 5.207487 5.381823 6.695864 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501652 13.752739 13.974211 12.974350 11.644971 33 H 9.514034 10.865541 11.425755 10.736410 9.367844 34 H 8.958872 10.240358 10.621289 9.797042 8.451776 35 H 11.181985 12.207858 12.123130 10.990362 9.845695 36 H 6.256325 7.328389 7.316819 6.223675 4.924264 37 H 2.888163 4.222045 5.271225 5.309858 4.320239 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305631 9.455981 9.566081 8.546635 7.259629 43 H 7.705156 8.955446 9.314004 8.504255 7.179221 31 32 33 34 35 31 C 0.000000 32 H 15.334401 0.000000 33 H 12.844189 4.165237 0.000000 34 H 12.007920 5.233763 3.867791 0.000000 35 H 13.329883 6.172435 7.359962 4.264953 0.000000 36 H 8.634176 6.800817 5.437436 4.512070 5.830896 37 H 6.603194 10.696641 7.221298 6.995123 10.093864 38 H 4.578439 12.500656 9.242615 8.871774 11.459595 39 H 2.673391 14.636389 11.581245 11.051731 13.173347 40 H 2.675690 13.318151 11.366711 10.315138 11.111948 41 H 4.595869 10.899589 8.942451 7.903700 8.988034 42 H 10.889278 4.587792 3.832162 4.534713 6.144798 43 H 10.688465 5.132418 2.761046 4.517449 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612732 2.215929 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546607 6.335154 4.961458 4.306653 0.000000 41 H 4.114636 4.804526 4.303424 4.960016 2.478638 42 H 2.676635 7.071667 8.478786 10.388793 8.884228 43 H 3.314598 6.036471 7.667581 9.777170 9.036073 41 42 43 41 H 0.000000 42 H 6.520847 0.000000 43 H 6.667951 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117611850 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000060 0.000034 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1782 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2491 1741. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.79D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000203 0.000000011 0.000000075 2 9 -0.000001282 -0.000000144 0.000000587 3 9 -0.000000494 -0.000000034 -0.000000233 4 8 -0.000000417 -0.000000049 -0.000000111 5 1 -0.000000452 -0.000000049 0.000000123 6 7 -0.000001222 -0.000000075 -0.000000656 7 7 -0.000001018 -0.000000057 -0.000000704 8 7 -0.000000794 -0.000000091 -0.000000565 9 7 0.000000435 0.000000040 0.000000061 10 7 0.000002108 0.000000189 0.000000487 11 6 -0.000001270 -0.000000112 -0.000000692 12 6 -0.000000943 -0.000000101 -0.000000676 13 6 -0.000000531 -0.000000019 -0.000000506 14 6 -0.000000405 -0.000000001 -0.000000139 15 6 -0.000000661 -0.000000074 0.000000003 16 6 -0.000000813 -0.000000070 0.000000267 17 6 -0.000001097 -0.000000105 0.000000382 18 6 -0.000001088 -0.000000136 0.000000367 19 6 -0.000000900 -0.000000066 0.000000149 20 6 -0.000000714 -0.000000114 0.000000002 21 6 -0.000000096 -0.000000015 -0.000000145 22 6 0.000000151 0.000000024 0.000000024 23 6 0.000000597 0.000000057 0.000000115 24 6 0.000000657 0.000000033 0.000000192 25 6 0.000000972 0.000000099 0.000000207 26 6 0.000001232 0.000000109 0.000000261 27 6 0.000001507 0.000000158 0.000000358 28 6 0.000001565 0.000000129 0.000000356 29 6 0.000001325 0.000000118 0.000000308 30 6 0.000001034 0.000000074 0.000000217 31 6 0.000001870 0.000000167 0.000000441 32 1 -0.000001509 -0.000000128 -0.000000756 33 1 -0.000000791 -0.000000051 -0.000000550 34 1 -0.000000879 -0.000000093 0.000000262 35 1 -0.000001259 -0.000000139 0.000000524 36 1 -0.000000081 0.000000000 -0.000000121 37 1 0.000000734 0.000000072 0.000000193 38 1 0.000001201 0.000000110 0.000000273 39 1 0.000001715 0.000000154 0.000000402 40 1 0.000001348 0.000000123 0.000000306 41 1 0.000000832 0.000000077 0.000000173 42 1 -0.000000470 -0.000000018 -0.000000629 43 1 -0.000000298 -0.000000003 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000016 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= -3.64D-12 DEPred=-1.83D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 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 --- 0.00047 0.00314 0.00359 0.00646 0.00979 Eigenvalues --- 0.01184 0.01498 0.01523 0.01708 0.01786 Eigenvalues --- 0.01804 0.01821 0.01878 0.02020 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02135 0.02167 Eigenvalues --- 0.02170 0.02174 0.02200 0.02207 0.02228 Eigenvalues --- 0.02297 0.02388 0.02411 0.02475 0.02503 Eigenvalues --- 0.02530 0.03891 0.04632 0.04754 0.05506 Eigenvalues --- 0.05712 0.06273 0.06562 0.07202 0.07309 Eigenvalues --- 0.07793 0.08404 0.09405 0.11836 0.12752 Eigenvalues --- 0.15246 0.15687 0.15842 0.15939 0.15952 Eigenvalues --- 0.15991 0.16003 0.16005 0.16027 0.16123 Eigenvalues --- 0.16237 0.16435 0.18617 0.20743 0.22041 Eigenvalues --- 0.22665 0.22962 0.23271 0.23590 0.23773 Eigenvalues --- 0.23939 0.24220 0.24374 0.24736 0.24953 Eigenvalues --- 0.25081 0.25128 0.25476 0.25812 0.26283 Eigenvalues --- 0.27351 0.28261 0.31927 0.33136 0.34255 Eigenvalues --- 0.34410 0.34718 0.34961 0.35199 0.35315 Eigenvalues --- 0.35358 0.35378 0.35449 0.35531 0.35710 Eigenvalues --- 0.35811 0.35919 0.36228 0.36660 0.39280 Eigenvalues --- 0.39862 0.40494 0.41155 0.41744 0.42367 Eigenvalues --- 0.43012 0.43650 0.44621 0.45448 0.45513 Eigenvalues --- 0.46435 0.46483 0.46678 0.46851 0.48569 Eigenvalues --- 0.49088 0.50662 0.51420 0.51875 0.52134 Eigenvalues --- 0.53728 0.54032 0.54257 0.55633 0.56915 Eigenvalues --- 0.59867 0.65895 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.06976104D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60293 0.39707 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 -0.00000 0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 0.00000 3.18681 R3 2.54605 0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 -0.00000 -0.00000 0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 0.00000 2.49598 R11 2.54596 0.00000 0.00000 -0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R15 2.19724 -0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 0.00000 0.00000 2.04422 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 -0.00000 0.00000 -0.00000 2.05578 R20 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 0.00000 2.95884 R22 2.79316 0.00000 -0.00000 0.00000 -0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 -0.00000 0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 -0.00000 -0.00000 -0.00000 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 -0.00000 2.05943 R30 2.58584 0.00000 0.00000 -0.00000 0.00000 2.58584 R31 2.61276 0.00000 -0.00000 0.00000 0.00000 2.61277 R32 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R33 2.65289 -0.00000 0.00000 -0.00000 0.00000 2.65289 R34 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 -0.00000 0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 -0.00000 0.00000 2.65027 R38 2.61938 0.00000 -0.00000 0.00000 0.00000 2.61938 R39 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 0.00000 0.00000 -0.00000 0.00000 2.04920 R42 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 -0.00000 0.00000 -0.00000 2.70219 R44 2.61770 0.00000 -0.00000 0.00000 -0.00000 2.61770 R45 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 0.00000 0.00000 -0.00000 0.00000 1.90559 A3 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A4 1.78545 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1.95365 A23 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A24 1.93317 0.00000 -0.00000 0.00000 0.00000 1.93317 A25 1.93651 -0.00000 -0.00000 0.00000 0.00000 1.93651 A26 1.84921 0.00000 -0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A28 2.12755 0.00000 -0.00000 0.00000 0.00000 2.12755 A29 2.06171 0.00000 0.00000 -0.00000 0.00000 2.06171 A30 2.07607 0.00000 -0.00000 0.00000 0.00000 2.07607 A31 2.13608 0.00000 0.00000 -0.00000 0.00000 2.13608 A32 2.06948 -0.00000 -0.00000 0.00000 -0.00000 2.06948 A33 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 A34 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.07052 0.00000 -0.00000 0.00000 0.00000 2.07052 A37 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 A38 2.14522 0.00000 -0.00000 0.00000 -0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 0.00000 0.00000 -0.00000 0.00000 2.05201 A41 2.09129 0.00000 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0.00000 2.10876 A60 2.06896 0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 -0.00000 -0.00000 0.00000 -0.00000 2.09426 A64 2.09632 -0.00000 -0.00000 0.00000 -0.00000 2.09632 A65 2.09256 0.00000 0.00000 -0.00000 0.00000 2.09256 A66 2.09430 -0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 0.00000 0.00000 -0.00000 0.00000 2.08891 A68 2.09383 -0.00000 -0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 0.00000 -0.00000 0.00000 0.00000 2.10045 A70 2.10635 0.00000 0.00000 -0.00000 0.00000 2.10635 A71 2.07882 0.00000 -0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 -0.00000 0.00000 -0.00000 2.09801 A73 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08184 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 -0.00000 0.00000 -0.00000 0.00000 0.00102 D4 3.13553 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0.00000 -2.41032 D23 -1.32037 0.00000 0.00000 0.00000 0.00000 -1.32037 D24 2.84640 0.00000 0.00000 0.00000 0.00000 2.84640 D25 0.76959 0.00000 0.00000 0.00000 0.00000 0.76959 D26 0.01009 -0.00000 -0.00000 -0.00000 -0.00000 0.01009 D27 -3.08038 -0.00000 -0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D30 1.13978 -0.00000 0.00000 -0.00000 -0.00000 1.13977 D31 -0.97447 0.00000 0.00000 -0.00000 -0.00000 -0.97448 D32 -3.02317 0.00000 0.00000 -0.00000 -0.00000 -3.02317 D33 -3.05173 -0.00000 0.00000 -0.00000 -0.00000 -3.05173 D34 1.11720 0.00000 0.00000 -0.00000 -0.00000 1.11720 D35 -0.93149 -0.00000 0.00000 -0.00000 -0.00000 -0.93149 D36 -0.96409 -0.00000 0.00000 -0.00000 -0.00000 -0.96410 D37 -3.07834 0.00000 0.00000 -0.00000 -0.00000 -3.07835 D38 1.15615 -0.00000 0.00000 -0.00000 -0.00000 1.15615 D39 -0.04414 0.00000 0.00000 -0.00000 0.00000 -0.04414 D40 -3.12998 -0.00000 0.00000 -0.00000 0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 -0.00000 0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 -0.00000 -0.00000 -1.08662 D43 -2.18247 -0.00000 0.00000 0.00000 0.00000 -2.18247 D44 1.01488 -0.00000 0.00000 -0.00000 0.00000 1.01488 D45 0.10821 -0.00000 -0.00000 0.00000 -0.00000 0.10821 D46 -3.02646 -0.00000 -0.00000 0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 -0.00000 0.00000 -0.00000 -1.93952 D48 1.20899 -0.00000 -0.00000 0.00000 -0.00000 1.20899 D49 2.24434 -0.00000 -0.00000 -0.00000 -0.00000 2.24434 D50 -0.89033 -0.00000 -0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 -0.00000 0.00000 0.00000 -3.11011 D52 -0.02938 0.00000 -0.00000 0.00000 0.00000 -0.02938 D53 -0.02218 0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 -0.00000 0.00000 0.00000 3.05854 D55 0.05641 0.00000 -0.00000 0.00000 0.00000 0.05641 D56 -3.12507 0.00000 -0.00000 0.00000 -0.00000 -3.12507 D57 -3.03038 0.00000 -0.00000 0.00000 0.00000 -3.03038 D58 0.07132 -0.00000 -0.00000 0.00000 -0.00000 0.07132 D59 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 -0.00000 -0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 -0.00000 0.00000 0.00000 0.08883 D65 0.08714 -0.00000 -0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 -0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 0.00000 0.00000 -0.00000 0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12928 0.00000 -0.00000 -0.00000 -0.00000 -3.12928 D78 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D79 -3.08407 -0.00000 -0.00003 -0.00000 -0.00003 -3.08410 D80 0.05774 -0.00000 -0.00002 -0.00000 -0.00003 0.05772 D81 0.06830 -0.00000 -0.00003 -0.00000 -0.00003 0.06828 D82 -3.07307 -0.00000 -0.00003 -0.00000 -0.00003 -3.07310 D83 -3.13892 0.00000 -0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00766 D85 0.00245 0.00000 -0.00000 0.00000 -0.00000 0.00245 D86 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.499123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190742 5.351052 7.722667 2 9 0 -0.346959 7.425064 1.447961 3 9 0 2.943226 10.163502 4.810395 4 8 0 2.714666 5.927657 5.037729 5 1 0 1.767631 5.739001 4.987025 6 7 0 5.186639 6.077089 1.638962 7 7 0 4.918788 8.142604 2.524457 8 7 0 4.749107 7.192578 3.471857 9 7 0 1.876164 7.723251 8.748038 10 7 0 -0.092481 9.153329 15.952802 11 6 0 5.178830 7.423006 1.447835 12 6 0 4.908200 5.971379 2.925525 13 6 0 4.407259 7.546928 4.826822 14 6 0 2.904806 7.320189 5.131742 15 6 0 2.007761 8.102986 4.114825 16 6 0 1.191518 7.401593 3.221456 17 6 0 0.433256 8.113948 2.303501 18 6 0 0.411683 9.510690 2.289986 19 6 0 1.249573 10.194601 3.151265 20 6 0 2.041033 9.495564 4.021535 21 6 0 2.552376 7.841327 6.469245 22 6 0 2.197637 7.119384 7.593783 23 6 0 1.760630 5.499355 9.346524 24 6 0 1.637681 6.844249 9.729837 25 6 0 1.268970 7.317089 11.073612 26 6 0 1.079332 6.427045 12.139838 27 6 0 0.729089 6.894955 13.396703 28 6 0 0.563734 8.271207 13.604790 29 6 0 0.753170 9.170625 12.545657 30 6 0 1.102780 8.692187 11.293569 31 6 0 0.201925 8.757803 14.899793 32 1 0 5.376349 7.887488 0.491052 33 1 0 4.813725 5.059462 3.496867 34 1 0 1.170341 6.319019 3.182090 35 1 0 -0.304473 10.011246 1.638648 36 1 0 2.563661 8.918916 6.596467 37 1 0 1.608569 4.616557 9.952710 38 1 0 1.207535 5.359013 12.001676 39 1 0 0.584493 6.201373 14.217642 40 1 0 0.625132 10.235079 12.709389 41 1 0 1.250569 9.379873 10.468610 42 1 0 4.662629 8.595013 4.967418 43 1 0 4.987703 6.931716 5.518692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079080 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795686 4.949970 4.248095 0.000000 5 H 2.795221 4.454130 4.581423 0.966973 0.000000 6 N 6.820116 5.698616 5.638232 4.205306 4.797233 7 N 6.500491 5.422342 3.634884 4.010073 4.665977 8 N 5.292053 5.488178 3.725490 2.861980 3.646618 9 N 2.603396 7.636904 4.753786 4.206380 4.253733 10 N 9.349093 14.609656 11.592636 11.722792 11.634686 11 C 7.252253 5.525789 4.880067 4.603858 5.195961 12 C 5.548149 5.649167 4.998775 3.045474 3.763902 13 C 4.256845 5.833878 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621663 2.367412 2.466480 2.531170 16 C 5.046193 2.347924 3.636117 2.791293 2.492660 17 C 6.331643 1.347310 4.096967 4.178601 3.823903 18 C 7.069770 2.373685 3.631437 5.068722 4.830968 19 C 6.726327 3.622222 2.371105 4.889995 4.846728 20 C 5.558576 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813149 2.880459 2.395352 2.689345 22 C 1.773036 6.658794 4.191636 2.867219 2.980864 23 C 1.686388 8.398665 6.612812 4.433886 4.366086 24 C 2.562079 8.536136 6.076414 4.900604 4.871625 25 C 3.992969 9.760945 7.080473 6.360223 6.307580 26 C 4.680213 10.832663 8.435399 7.305043 7.218718 27 C 6.059271 12.008802 9.450423 8.645845 8.552046 28 C 6.765636 12.220221 9.305061 9.138560 9.062412 29 C 6.317989 11.287875 8.100397 8.410309 8.362900 30 C 5.009809 10.032115 6.898083 7.026830 6.995415 31 C 8.189779 13.528830 10.549250 10.563328 10.479865 32 H 8.299268 5.821148 5.455002 5.621189 6.152448 33 H 4.982213 6.035457 5.592437 2.744826 3.458472 34 H 4.753421 2.555922 4.535917 2.445710 1.987704 35 H 8.059701 2.593550 4.542104 6.111027 5.810105 36 H 3.759927 6.100034 2.209778 3.376403 3.651825 37 H 2.418988 9.167472 7.680711 5.205715 5.093447 38 H 4.390522 10.865814 8.821013 7.147822 7.047228 39 H 6.744463 12.861950 10.476564 9.427797 9.317612 40 H 7.153479 11.647356 8.232424 9.042920 9.008603 41 H 4.965433 9.367255 5.957731 6.599685 6.600839 42 H 4.921880 6.233083 2.332629 3.303679 4.066719 43 H 3.896023 6.728511 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940200 6.031045 0.000000 10 N 15.563366 14.368536 13.529948 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529803 12 C 1.320585 2.207982 1.347263 6.794406 14.312287 13 C 3.595874 2.432566 1.441650 4.670488 12.108493 14 C 4.353340 3.395648 2.484542 3.781291 11.377147 15 C 4.509924 3.317366 2.959261 4.650611 12.068634 16 C 4.496620 3.863605 3.572510 5.578109 12.915277 17 C 5.213930 4.491063 4.565146 6.615639 13.698909 18 C 5.917233 4.715997 5.058034 6.859014 13.676784 19 C 5.894188 4.250496 4.621867 6.150127 12.913741 20 C 5.220868 3.514715 3.597160 5.050555 12.125350 21 C 5.777847 4.609992 3.772379 2.379937 9.932495 22 C 6.743915 5.843775 4.848260 1.341754 8.902515 23 C 8.454456 7.968772 6.805124 2.305916 7.773574 24 C 8.868252 8.023023 6.997473 1.339197 6.859344 25 C 10.290692 9.332240 8.361431 2.437611 5.388118 26 C 11.280994 10.494766 9.443897 3.717445 4.831610 27 C 12.600918 11.718189 10.712222 4.859212 3.508399 28 C 13.014086 11.906167 11.016221 5.060709 2.592666 29 C 12.172987 10.901085 10.110095 4.216387 3.510564 30 C 10.804076 9.579211 8.759206 2.831376 4.832158 31 C 14.418156 13.258062 12.398569 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449199 33 H 2.150916 3.234561 2.134241 6.580261 13.999318 34 H 4.309341 4.220047 3.695218 5.783582 13.142264 35 H 6.754991 5.617734 6.069943 7.780329 14.341407 36 H 6.287515 4.767656 4.185643 2.555685 9.728877 37 H 9.168104 8.863944 7.648550 3.342811 7.712131 38 H 11.123612 10.551751 9.416077 4.077112 5.630121 39 H 13.394714 12.620819 11.567125 5.822464 3.490432 40 H 12.674801 11.249302 10.563900 4.854551 3.493547 41 H 10.215855 8.837207 8.122719 2.469035 5.650794 42 H 4.206321 2.497669 2.052073 4.776761 11.983382 43 H 3.977721 3.230548 2.077139 4.553777 11.815857 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271127 1.549758 0.000000 15 C 4.198914 3.790875 2.563928 1.565752 0.000000 16 C 4.364040 3.993346 3.597125 2.567328 1.398682 17 C 4.871349 5.000264 4.741451 3.838953 2.400017 18 C 5.271937 5.757542 5.124111 4.369156 2.803414 19 C 5.101222 5.592147 4.448443 3.863201 2.424489 20 C 4.556885 4.673518 3.169337 2.590544 1.396096 21 C 5.682237 4.648072 2.494958 1.478076 2.430713 22 C 6.837570 5.518850 3.566692 2.569447 3.620314 23 C 8.818946 7.166536 5.623603 4.731698 5.848987 24 C 9.025866 7.599794 5.674846 4.793184 5.766259 25 C 10.390082 9.024758 6.994574 6.162937 7.041887 26 C 11.494205 9.988566 8.112302 7.296813 8.250552 27 C 12.761445 11.312098 9.348629 8.557112 9.447095 28 C 13.031121 11.756288 9.609890 8.841810 9.600675 29 C 12.074862 10.956569 8.693053 7.938500 8.590273 30 C 10.731425 9.586875 7.351871 6.564890 7.259512 31 C 14.405084 13.164205 10.982522 10.236558 10.954696 32 H 1.081754 3.133256 4.455785 5.288323 4.952328 33 H 3.149313 1.080255 2.849822 3.380485 4.185492 34 H 4.504931 3.762748 3.832824 2.794969 2.180322 35 H 6.066465 6.719266 6.199817 5.453710 3.888358 36 H 5.965339 5.259340 2.900491 2.194932 2.670826 37 H 9.641359 7.880637 6.534100 5.677287 6.811420 38 H 11.463630 9.820715 8.154982 7.343224 8.388812 39 H 13.626015 12.093769 10.227979 9.444002 10.378282 40 H 12.468622 11.499905 9.146885 8.432926 8.962367 41 H 10.031696 9.049543 6.719683 5.954910 6.524903 42 H 3.745334 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766421 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681711 4.983527 4.271321 2.998209 22 C 4.495460 5.664740 6.085905 5.485595 4.293217 23 C 6.438855 7.629036 8.228317 7.790235 6.663619 24 C 6.547421 7.629760 7.997772 7.392774 6.306892 25 C 7.852993 8.845804 9.093894 8.428763 7.421161 26 C 8.972172 10.000829 10.342833 9.747713 8.731983 27 C 10.198342 11.163897 11.414989 10.776251 9.817237 28 C 10.438581 11.303136 11.383507 10.651104 9.773445 29 C 9.500649 10.301488 10.266988 9.463062 8.626982 30 C 8.175115 9.033490 9.067087 8.281057 7.376192 31 C 11.798396 12.614857 12.634004 11.882334 11.057264 32 H 5.020360 5.269766 5.524387 5.424922 5.116108 33 H 4.322246 5.471975 6.375575 6.260373 5.257575 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859646 4.850462 3.901745 2.689969 37 H 7.296583 8.492555 9.170736 8.803585 7.692241 38 H 9.014691 10.111566 10.591823 10.085358 9.027094 39 H 11.078136 12.067624 12.379435 11.783586 10.813593 40 H 9.918181 10.621606 10.446735 9.578586 8.833485 41 H 7.512543 8.302985 8.222574 7.362562 6.496382 42 H 4.064633 5.021501 5.106627 4.184022 2.928899 43 H 4.461961 5.698958 6.165679 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027079 4.732500 3.021155 2.508768 1.401777 27 C 7.225626 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220015 4.266712 2.795454 29 C 6.475103 5.551138 4.972691 3.758088 2.422512 30 C 5.108756 4.166634 3.797095 2.479163 1.402461 31 C 8.799925 7.748875 6.624639 5.696624 4.225388 32 H 6.611789 7.819398 9.858803 10.021035 11.366024 33 H 4.656985 5.279386 6.613122 7.219601 8.664251 34 H 3.877219 4.599886 6.246642 6.585383 7.954998 35 H 6.017042 7.077220 9.166960 8.903324 9.937442 36 H 1.085132 2.089720 4.461062 3.870361 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943573 38 H 6.211141 4.848580 2.715776 2.748126 2.167749 39 H 8.160862 6.878989 5.060031 4.654340 3.405621 40 H 6.955840 6.192718 5.918218 4.626091 3.406605 41 H 4.478475 3.777748 4.071567 2.669275 2.149754 42 H 2.697535 3.892488 6.097645 5.907295 7.101804 43 H 2.767990 3.482196 5.207491 5.381826 6.695867 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717476 2.450996 1.429935 2.452804 3.717620 32 H 12.501659 13.752745 13.974213 12.974349 11.644969 33 H 9.514039 10.865544 11.425753 10.736404 9.367837 34 H 8.958862 10.240348 10.621285 9.797044 8.451780 35 H 11.181968 12.207841 12.123121 10.990363 9.845698 36 H 6.256327 7.328389 7.316818 6.223672 4.924261 37 H 2.888164 4.222046 5.271227 5.309861 4.320242 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305644 9.455992 9.566085 8.546632 7.259625 43 H 7.705170 8.955457 9.314007 8.504248 7.179212 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844187 4.165237 0.000000 34 H 12.007916 5.233764 3.867792 0.000000 35 H 13.329873 6.172444 7.359965 4.264953 0.000000 36 H 8.634175 6.800820 5.437435 4.512070 5.830895 37 H 6.603196 10.696641 7.221295 6.995120 10.093860 38 H 4.578439 12.500666 9.242625 8.871758 11.459571 39 H 2.673391 14.636398 11.581251 11.051718 13.173324 40 H 2.675690 13.318146 11.366701 10.315145 11.111956 41 H 4.595869 10.899584 8.942440 7.903710 8.988048 42 H 10.889282 4.587792 3.832163 4.534712 6.144796 43 H 10.688467 5.132417 2.761047 4.517451 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612736 2.215927 0.000000 39 H 8.329733 4.663692 2.451175 0.000000 40 H 6.546602 6.335157 4.961458 4.306653 0.000000 41 H 4.114630 4.804528 4.303424 4.960016 2.478637 42 H 2.676636 7.071671 8.478806 10.388809 8.884218 43 H 3.314596 6.036475 7.667604 9.777188 9.036059 41 42 43 41 H 0.000000 42 H 6.520833 0.000000 43 H 6.667933 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148741 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5116764951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000022 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2153 1858. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2515 1731. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000192 0.000000015 0.000000028 2 9 -0.000001258 -0.000000129 0.000000596 3 9 -0.000000530 -0.000000046 -0.000000227 4 8 -0.000000423 -0.000000033 -0.000000045 5 1 -0.000000446 -0.000000040 0.000000150 6 7 -0.000001208 -0.000000116 -0.000000638 7 7 -0.000000974 -0.000000016 -0.000000674 8 7 -0.000000852 -0.000000093 -0.000000632 9 7 0.000000425 0.000000035 0.000000062 10 7 0.000002117 0.000000192 0.000000501 11 6 -0.000001331 -0.000000080 -0.000000675 12 6 -0.000000910 -0.000000103 -0.000000632 13 6 -0.000000501 -0.000000060 -0.000000484 14 6 -0.000000421 -0.000000050 -0.000000169 15 6 -0.000000637 -0.000000070 0.000000051 16 6 -0.000000869 -0.000000089 0.000000218 17 6 -0.000001118 -0.000000140 0.000000382 18 6 -0.000001102 -0.000000122 0.000000383 19 6 -0.000000877 -0.000000098 0.000000185 20 6 -0.000000660 -0.000000038 -0.000000080 21 6 -0.000000097 -0.000000041 -0.000000129 22 6 0.000000170 0.000000033 0.000000023 23 6 0.000000599 0.000000067 0.000000118 24 6 0.000000663 0.000000053 0.000000165 25 6 0.000000981 0.000000092 0.000000203 26 6 0.000001238 0.000000116 0.000000270 27 6 0.000001528 0.000000169 0.000000358 28 6 0.000001576 0.000000140 0.000000349 29 6 0.000001302 0.000000105 0.000000316 30 6 0.000001015 0.000000079 0.000000228 31 6 0.000001853 0.000000159 0.000000409 32 1 -0.000001506 -0.000000124 -0.000000762 33 1 -0.000000791 -0.000000049 -0.000000568 34 1 -0.000000873 -0.000000100 0.000000258 35 1 -0.000001262 -0.000000131 0.000000511 36 1 -0.000000084 0.000000006 -0.000000121 37 1 0.000000735 0.000000068 0.000000191 38 1 0.000001213 0.000000108 0.000000275 39 1 0.000001727 0.000000154 0.000000403 40 1 0.000001339 0.000000117 0.000000299 41 1 0.000000820 0.000000078 0.000000167 42 1 -0.000000477 -0.000000014 -0.000000616 43 1 -0.000000286 -0.000000003 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000067 RMS 0.000000016 Search for a local minimum. Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 DE= -2.41D-11 DEPred=-5.50D-12 R= 4.38D+00 Trust test= 4.38D+00 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 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 --- 0.00050 0.00308 0.00362 0.00604 0.00962 Eigenvalues --- 0.01191 0.01495 0.01524 0.01705 0.01786 Eigenvalues --- 0.01812 0.01863 0.01869 0.02023 0.02063 Eigenvalues --- 0.02064 0.02124 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02176 0.02200 0.02206 0.02232 Eigenvalues --- 0.02295 0.02391 0.02414 0.02477 0.02505 Eigenvalues --- 0.02536 0.03906 0.04626 0.04760 0.05503 Eigenvalues --- 0.05692 0.06302 0.06565 0.07187 0.07301 Eigenvalues --- 0.07805 0.08404 0.09404 0.11674 0.12734 Eigenvalues --- 0.15181 0.15699 0.15833 0.15942 0.15953 Eigenvalues --- 0.15990 0.16002 0.16005 0.16028 0.16114 Eigenvalues --- 0.16249 0.16458 0.18564 0.20924 0.22040 Eigenvalues --- 0.22667 0.22958 0.23257 0.23600 0.23777 Eigenvalues --- 0.23918 0.24182 0.24388 0.24738 0.24967 Eigenvalues --- 0.25083 0.25131 0.25479 0.25811 0.26277 Eigenvalues --- 0.27346 0.28270 0.31911 0.33121 0.34237 Eigenvalues --- 0.34418 0.34720 0.34961 0.35201 0.35317 Eigenvalues --- 0.35359 0.35383 0.35448 0.35532 0.35728 Eigenvalues --- 0.35813 0.35920 0.36282 0.36673 0.39313 Eigenvalues --- 0.39905 0.40934 0.41144 0.41795 0.42367 Eigenvalues --- 0.42943 0.43509 0.44638 0.45443 0.45506 Eigenvalues --- 0.46433 0.46545 0.46666 0.46849 0.48546 Eigenvalues --- 0.49098 0.50864 0.51484 0.51919 0.52161 Eigenvalues --- 0.53647 0.54130 0.54271 0.55614 0.56911 Eigenvalues --- 0.59886 0.65866 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.02657242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73247 0.26753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 -0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 -0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66186 -0.00000 -0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 -0.00000 -0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95884 0.00000 -0.00000 0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 -0.00000 -0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R33 2.65289 -0.00000 -0.00000 0.00000 -0.00000 2.65289 R34 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 -0.00000 -0.00000 -0.00000 -0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 -0.00000 -0.00000 -0.00000 2.65027 R38 2.61938 0.00000 -0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 0.00000 -0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 0.00000 -0.00000 0.00000 0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 -0.00000 -0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A4 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 -0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 -0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 -0.00000 0.00000 0.00000 2.21590 A14 2.14168 0.00000 0.00000 -0.00000 0.00000 2.14168 A15 1.95935 -0.00000 -0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 0.00000 -0.00000 0.00000 0.00000 1.90789 A18 1.92102 -0.00000 -0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 0.00000 0.00000 0.00000 1.83627 A22 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 -0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 -0.00000 -0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 -0.00000 -0.00000 -0.00000 1.93651 A26 1.84921 0.00000 0.00000 0.00000 0.00000 1.84921 A27 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A28 2.12755 -0.00000 -0.00000 -0.00000 -0.00000 2.12755 A29 2.06171 -0.00000 -0.00000 0.00000 0.00000 2.06171 A30 2.07607 -0.00000 -0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 0.00000 -0.00000 0.00000 0.00000 2.13608 A32 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 A34 2.08994 -0.00000 -0.00000 0.00000 0.00000 2.08994 A35 2.12725 -0.00000 0.00000 -0.00000 0.00000 2.12725 A36 2.07052 0.00000 -0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 A38 2.14522 -0.00000 0.00000 0.00000 0.00000 2.14522 A39 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A40 2.05201 -0.00000 -0.00000 0.00000 0.00000 2.05201 A41 2.09129 -0.00000 0.00000 0.00000 0.00000 2.09129 A42 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A43 2.23073 -0.00000 -0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 A45 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 -0.00000 -0.00000 -0.00000 2.19062 A48 2.12487 0.00000 0.00000 0.00000 0.00000 2.12487 A49 1.94927 0.00000 -0.00000 0.00000 0.00000 1.94927 A50 2.09872 -0.00000 0.00000 -0.00000 0.00000 2.09872 A51 2.23517 -0.00000 -0.00000 -0.00000 -0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 0.00000 1.99657 A53 2.09810 -0.00000 0.00000 -0.00000 0.00000 2.09810 A54 2.18846 0.00000 -0.00000 0.00000 -0.00000 2.18846 A55 2.12290 -0.00000 -0.00000 -0.00000 -0.00000 2.12290 A56 2.08058 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 -0.00000 0.00000 -0.00000 0.00000 2.07971 A58 2.10545 -0.00000 -0.00000 -0.00000 -0.00000 2.10545 A59 2.10876 0.00000 -0.00000 0.00000 -0.00000 2.10876 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08963 0.00000 -0.00000 0.00000 -0.00000 2.08963 A62 2.09930 -0.00000 0.00000 -0.00000 0.00000 2.09930 A63 2.09426 -0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A65 2.09256 -0.00000 -0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 -0.00000 -0.00000 -0.00000 -0.00000 2.09430 A67 2.08891 0.00000 -0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 -0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 -0.00000 0.00000 0.00000 2.10045 A70 2.10635 -0.00000 -0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 -0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09801 0.00000 0.00000 -0.00000 0.00000 2.09801 A73 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00634 -0.00000 -0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 -0.00000 0.00000 -0.00000 3.08185 D3 0.00102 0.00000 -0.00000 0.00000 0.00000 0.00102 D4 3.13553 0.00000 -0.00000 -0.00000 -0.00000 3.13553 D5 -2.88480 0.00000 -0.00000 -0.00000 -0.00000 -2.88480 D6 -0.78400 -0.00000 -0.00000 -0.00000 -0.00000 -0.78400 D7 1.29162 -0.00000 -0.00000 -0.00000 -0.00000 1.29162 D8 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D9 3.13650 -0.00000 -0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 -0.00000 -0.00000 -0.00000 3.13843 D12 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 0.00000 0.00000 0.00000 0.00000 -3.11378 D14 0.00086 -0.00000 -0.00000 -0.00000 -0.00000 0.00086 D15 -3.13347 -0.00000 -0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 -0.00000 -0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 -0.00000 0.00000 0.00000 3.11225 D19 -0.03070 0.00000 0.00000 0.00000 0.00000 -0.03070 D20 1.78291 -0.00000 -0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 -0.00000 0.00000 0.00000 -0.33350 D22 -2.41032 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0.00000 0.00000 -3.12998 D41 1.99922 0.00000 -0.00000 0.00000 0.00000 1.99922 D42 -1.08662 0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 0.00000 -0.00000 0.00000 -0.00000 -2.18247 D44 1.01488 0.00000 -0.00000 0.00000 0.00000 1.01488 D45 0.10821 0.00000 0.00000 -0.00000 0.00000 0.10821 D46 -3.02646 0.00000 0.00000 -0.00000 0.00000 -3.02646 D47 -1.93952 -0.00000 0.00000 -0.00000 0.00000 -1.93952 D48 1.20899 -0.00000 0.00000 -0.00000 0.00000 1.20899 D49 2.24434 0.00000 0.00000 0.00000 0.00000 2.24434 D50 -0.89033 0.00000 0.00000 0.00000 0.00000 -0.89033 D51 -3.11011 -0.00000 -0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02938 0.00000 -0.00000 0.00000 0.00000 -0.02938 D53 -0.02218 -0.00000 -0.00000 -0.00000 -0.00000 -0.02218 D54 3.05854 -0.00000 -0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 -0.00000 -0.00000 -0.00000 -0.00000 0.05641 D56 -3.12507 0.00000 0.00000 0.00000 0.00000 -3.12507 D57 -3.03038 -0.00000 -0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 0.00000 0.00000 0.00000 0.00000 0.07132 D59 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 -0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D64 0.08883 0.00000 -0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 0.00000 -0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 -0.00000 -0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 0.00000 -0.00000 -0.00000 -0.00000 0.07909 D72 -3.12046 0.00000 -0.00000 -0.00000 -0.00000 -3.12046 D73 -3.06932 0.00000 -0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 -0.00000 -0.00000 -0.00000 0.01432 D75 0.00454 -0.00000 0.00000 -0.00000 0.00000 0.00454 D76 3.13590 -0.00000 -0.00000 -0.00000 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D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.493403D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190738 5.351052 7.722667 2 9 0 -0.346957 7.425065 1.447959 3 9 0 2.943229 10.163500 4.810394 4 8 0 2.714663 5.927655 5.037730 5 1 0 1.767628 5.739001 4.987026 6 7 0 5.186636 6.077093 1.638960 7 7 0 4.918790 8.142606 2.524460 8 7 0 4.749106 7.192578 3.471858 9 7 0 1.876163 7.723251 8.748038 10 7 0 -0.092478 9.153330 15.952803 11 6 0 5.178830 7.423011 1.447836 12 6 0 4.908197 5.971380 2.925522 13 6 0 4.407258 7.546924 4.826824 14 6 0 2.904805 7.320188 5.131742 15 6 0 2.007762 8.102985 4.114824 16 6 0 1.191519 7.401593 3.221456 17 6 0 0.433258 8.113948 2.303499 18 6 0 0.411688 9.510690 2.289984 19 6 0 1.249578 10.194601 3.151263 20 6 0 2.041036 9.495563 4.021534 21 6 0 2.552375 7.841327 6.469246 22 6 0 2.197636 7.119384 7.593783 23 6 0 1.760626 5.499355 9.346524 24 6 0 1.637679 6.844249 9.729838 25 6 0 1.268970 7.317089 11.073613 26 6 0 1.079339 6.427046 12.139841 27 6 0 0.729096 6.894956 13.396706 28 6 0 0.563735 8.271208 13.604791 29 6 0 0.753163 9.170625 12.545656 30 6 0 1.102774 8.692187 11.293568 31 6 0 0.201927 8.757803 14.899794 32 1 0 5.376350 7.887495 0.491055 33 1 0 4.813719 5.059461 3.496861 34 1 0 1.170340 6.319019 3.182090 35 1 0 -0.304467 10.011247 1.638645 36 1 0 2.563661 8.918916 6.596467 37 1 0 1.608564 4.616558 9.952710 38 1 0 1.207548 5.359015 12.001680 39 1 0 0.584506 6.201375 14.217646 40 1 0 0.625120 10.235078 12.709387 41 1 0 1.250557 9.379872 10.468607 42 1 0 4.662630 8.595009 4.967422 43 1 0 4.987702 6.931710 5.518692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079081 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795685 4.949971 4.248094 0.000000 5 H 2.795220 4.454131 4.581423 0.966973 0.000000 6 N 6.820120 5.698610 5.638226 4.205309 4.797236 7 N 6.500491 5.422343 3.634879 4.010076 4.665980 8 N 5.292054 5.488176 3.725487 2.861983 3.646619 9 N 2.603396 7.636906 4.753787 4.206380 4.253732 10 N 9.349093 14.609659 11.592637 11.722791 11.634685 11 C 7.252255 5.525787 4.880061 4.603862 5.195965 12 C 5.548152 5.649162 4.998771 3.045477 3.763904 13 C 4.256844 5.833878 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541271 3.621664 2.367412 2.466480 2.531171 16 C 5.046193 2.347924 3.636117 2.791293 2.492660 17 C 6.331643 1.347310 4.096967 4.178601 3.823903 18 C 7.069771 2.373685 3.631437 5.068722 4.830968 19 C 6.726328 3.622222 2.371105 4.889996 4.846728 20 C 5.558576 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813150 2.880459 2.395352 2.689345 22 C 1.773036 6.658794 4.191636 2.867218 2.980863 23 C 1.686388 8.398666 6.612812 4.433885 4.366085 24 C 2.562079 8.536137 6.076415 4.900603 4.871624 25 C 3.992969 9.760947 7.080473 6.360223 6.307579 26 C 4.680213 10.832668 8.435399 7.305042 7.218719 27 C 6.059270 12.008807 9.450424 8.645844 8.552046 28 C 6.765636 12.220224 9.305062 9.138559 9.062411 29 C 6.317989 11.287875 8.100399 8.410308 8.362898 30 C 5.009809 10.032115 6.898085 7.026829 6.995413 31 C 8.189779 13.528833 10.549251 10.563327 10.479864 32 H 8.299270 5.821147 5.454995 5.621193 6.152452 33 H 4.982217 6.035449 5.592434 2.744827 3.458473 34 H 4.753421 2.555922 4.535917 2.445711 1.987705 35 H 8.059702 2.593550 4.542104 6.111027 5.810105 36 H 3.759927 6.100034 2.209778 3.376403 3.651825 37 H 2.418988 9.167473 7.680710 5.205714 5.093446 38 H 4.390521 10.865821 8.821012 7.147821 7.047229 39 H 6.744463 12.861957 10.476564 9.427796 9.317612 40 H 7.153478 11.647355 8.232426 9.042920 9.008601 41 H 4.965433 9.367252 5.957733 6.599684 6.600836 42 H 4.921878 6.233084 2.332630 3.303679 4.066719 43 H 3.896023 6.728510 3.889219 2.531038 3.474780 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012993 6.940199 6.031044 0.000000 10 N 15.563367 14.368533 13.529947 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018148 15.529802 12 C 1.320585 2.207982 1.347263 6.794408 14.312289 13 C 3.595874 2.432566 1.441650 4.670488 12.108492 14 C 4.353340 3.395648 2.484542 3.781291 11.377147 15 C 4.509921 3.317365 2.959259 4.650612 12.068636 16 C 4.496616 3.863606 3.572509 5.578111 12.915279 17 C 5.213923 4.491062 4.565143 6.615640 13.698912 18 C 5.917225 4.715994 5.058030 6.859016 13.676787 19 C 5.894180 4.250491 4.621863 6.150128 12.913744 20 C 5.220862 3.514710 3.597156 5.050556 12.125353 21 C 5.777847 4.609991 3.772378 2.379937 9.932495 22 C 6.743917 5.843774 4.848260 1.341754 8.902515 23 C 8.454459 7.968772 6.805125 2.305916 7.773574 24 C 8.868254 8.023022 6.997473 1.339197 6.859343 25 C 10.290694 9.332238 8.361431 2.437611 5.388118 26 C 11.280995 10.494764 9.443895 3.717445 4.831610 27 C 12.600919 11.718186 10.712220 4.859212 3.508399 28 C 13.014087 11.906165 11.016220 5.060709 2.592666 29 C 12.172988 10.901084 10.110096 4.216387 3.510564 30 C 10.804078 9.579210 8.759207 2.831376 4.832158 31 C 14.418157 13.258059 12.398568 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969730 16.449197 33 H 2.150916 3.234561 2.134241 6.580264 13.999322 34 H 4.309340 4.220049 3.695218 5.783583 13.142265 35 H 6.754982 5.617730 6.069940 7.780331 14.341411 36 H 6.287514 4.767654 4.185641 2.555685 9.728877 37 H 9.168108 8.863944 7.648551 3.342811 7.712131 38 H 11.123612 10.551748 9.416074 4.077112 5.630121 39 H 13.394715 12.620815 11.567123 5.822464 3.490432 40 H 12.674803 11.249301 10.563902 4.854552 3.493547 41 H 10.215857 8.837207 8.122722 2.469035 5.650793 42 H 4.206321 2.497668 2.052073 4.776759 11.983379 43 H 3.977721 3.230548 2.077140 4.553778 11.815858 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271127 1.549758 0.000000 15 C 4.198912 3.790871 2.563928 1.565752 0.000000 16 C 4.364038 3.993342 3.597125 2.567328 1.398682 17 C 4.871345 5.000259 4.741451 3.838953 2.400017 18 C 5.271931 5.757536 5.124111 4.369156 2.803414 19 C 5.101214 5.592141 4.448442 3.863201 2.424489 20 C 4.556879 4.673513 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430713 22 C 6.837570 5.518851 3.566691 2.569446 3.620315 23 C 8.818948 7.166539 5.623602 4.731698 5.848987 24 C 9.025866 7.599796 5.674845 4.793183 5.766260 25 C 10.390082 9.024760 6.994573 6.162937 7.041888 26 C 11.494204 9.988566 8.112299 7.296812 8.250553 27 C 12.761444 11.312099 9.348626 8.557111 9.447097 28 C 13.031120 11.756290 9.609889 8.841810 9.600676 29 C 12.074861 10.956571 8.693054 7.938501 8.590273 30 C 10.731424 9.586878 7.351872 6.564891 7.259512 31 C 14.405082 13.164206 10.982521 10.236558 10.954697 32 H 1.081754 3.133256 4.455785 5.288323 4.952325 33 H 3.149313 1.080255 2.849822 3.380484 4.185488 34 H 4.504933 3.762745 3.832824 2.794969 2.180322 35 H 6.066458 6.719259 6.199816 5.453710 3.888358 36 H 5.965336 5.259339 2.900491 2.194932 2.670827 37 H 9.641361 7.880641 6.534099 5.677287 6.811420 38 H 11.463628 9.820715 8.154977 7.343223 8.388814 39 H 13.626013 12.093770 10.227975 9.444002 10.378284 40 H 12.468621 11.499908 9.146887 8.432927 8.962367 41 H 10.031697 9.049546 6.719686 5.954911 6.524903 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766421 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681711 4.983527 4.271322 2.998209 22 C 4.495460 5.664741 6.085905 5.485596 4.293217 23 C 6.438856 7.629037 8.228318 7.790236 6.663620 24 C 6.547422 7.629762 7.997774 7.392776 6.306893 25 C 7.852994 8.845806 9.093897 8.428765 7.421162 26 C 8.972175 10.000833 10.342838 9.747717 8.731985 27 C 10.198345 11.163901 11.414994 10.776254 9.817239 28 C 10.438582 11.303139 11.383510 10.651107 9.773447 29 C 9.500650 10.301489 10.266989 9.463064 8.626984 30 C 8.175115 9.033490 9.067087 8.281058 7.376193 31 C 11.798398 12.614860 12.634008 11.882338 11.057267 32 H 5.020359 5.269763 5.524380 5.424914 5.116101 33 H 4.322240 5.471968 6.375568 6.260367 5.257571 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850462 3.901746 2.689970 37 H 7.296584 8.492556 9.170737 8.803586 7.692241 38 H 9.014695 10.111572 10.591829 10.085362 9.027096 39 H 11.078140 12.067630 12.379441 11.783591 10.813595 40 H 9.918180 10.621606 10.446735 9.578587 8.833487 41 H 7.512542 8.302983 8.222572 7.362562 6.496383 42 H 4.064634 5.021503 5.106628 4.184023 2.928900 43 H 4.461961 5.698957 6.165679 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027078 4.732500 3.021155 2.508768 1.401777 27 C 7.225626 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220015 4.266712 2.795454 29 C 6.475103 5.551138 4.972691 3.758088 2.422512 30 C 5.108756 4.166634 3.797095 2.479163 1.402461 31 C 8.799925 7.748875 6.624639 5.696624 4.225388 32 H 6.611788 7.819397 9.858804 10.021035 11.366023 33 H 4.656986 5.279388 6.613126 7.219605 8.664254 34 H 3.877220 4.599887 6.246642 6.585384 7.954999 35 H 6.017043 7.077221 9.166962 8.903326 9.937445 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943573 38 H 6.211140 4.848580 2.715776 2.748126 2.167749 39 H 8.160861 6.878989 5.060031 4.654340 3.405621 40 H 6.955841 6.192719 5.918218 4.626091 3.406605 41 H 4.478476 3.777748 4.071567 2.669275 2.149754 42 H 2.697534 3.892485 6.097642 5.907292 7.101801 43 H 2.767991 3.482197 5.207491 5.381826 6.695867 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501657 13.752743 13.974211 12.974347 11.644968 33 H 9.514041 10.865547 11.425757 10.736409 9.367841 34 H 8.958864 10.240351 10.621286 9.797044 8.451779 35 H 11.181973 12.207847 12.123125 10.990365 9.845699 36 H 6.256326 7.328389 7.316819 6.223673 4.924262 37 H 2.888164 4.222046 5.271227 5.309860 4.320241 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305638 9.455987 9.566082 8.546631 7.259624 43 H 7.705167 8.955455 9.314008 8.504251 7.179216 31 32 33 34 35 31 C 0.000000 32 H 15.334401 0.000000 33 H 12.844191 4.165237 0.000000 34 H 12.007917 5.233766 3.867787 0.000000 35 H 13.329877 6.172436 7.359957 4.264953 0.000000 36 H 8.634176 6.800817 5.437435 4.512070 5.830896 37 H 6.603195 10.696643 7.221300 6.995120 10.093861 38 H 4.578439 12.500664 9.242627 8.871762 11.459579 39 H 2.673391 14.636395 11.581254 11.051721 13.173331 40 H 2.675690 13.318145 11.366706 10.315143 11.111956 41 H 4.595869 10.899583 8.942445 7.903708 8.988046 42 H 10.889279 4.587792 3.832163 4.534713 6.144797 43 H 10.688468 5.132417 2.761048 4.517449 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612735 2.215927 0.000000 39 H 8.329733 4.663692 2.451175 0.000000 40 H 6.546604 6.335157 4.961458 4.306653 0.000000 41 H 4.114632 4.804528 4.303424 4.960016 2.478637 42 H 2.676635 7.071668 8.478799 10.388803 8.884219 43 H 3.314598 6.036474 7.667599 9.777184 9.036065 41 42 43 41 H 0.000000 42 H 6.520835 0.000000 43 H 6.667939 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148744 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118112848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3235 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1773 1234. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 2 cycles NFock= 2 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 0.000000234 -0.000000017 -0.000000028 2 9 -0.000001251 -0.000000106 0.000000636 3 9 -0.000000546 -0.000000099 -0.000000297 4 8 -0.000000395 -0.000000045 -0.000000128 5 1 -0.000000464 -0.000000036 0.000000135 6 7 -0.000001201 -0.000000102 -0.000000748 7 7 -0.000001055 -0.000000148 -0.000000616 8 7 -0.000000788 -0.000000049 -0.000000590 9 7 0.000000424 0.000000112 0.000000064 10 7 0.000002106 0.000000189 0.000000489 11 6 -0.000001260 -0.000000089 -0.000000726 12 6 -0.000000960 -0.000000011 -0.000000557 13 6 -0.000000491 -0.000000049 -0.000000560 14 6 -0.000000333 -0.000000087 -0.000000195 15 6 -0.000000674 0.000000043 0.000000021 16 6 -0.000000909 -0.000000124 0.000000184 17 6 -0.000001089 -0.000000080 0.000000349 18 6 -0.000000969 0.000000089 0.000000483 19 6 -0.000000900 -0.000000631 0.000000173 20 6 -0.000000766 0.000000244 -0.000000065 21 6 -0.000000091 0.000000026 -0.000000173 22 6 0.000000143 -0.000000002 0.000000053 23 6 0.000000564 0.000000067 0.000000223 24 6 0.000000644 -0.000000009 0.000000228 25 6 0.000000980 0.000000099 0.000000207 26 6 0.000001239 0.000000119 0.000000256 27 6 0.000001526 0.000000090 0.000000347 28 6 0.000001575 0.000000132 0.000000310 29 6 0.000001319 0.000000151 0.000000261 30 6 0.000001027 0.000000068 0.000000216 31 6 0.000001844 0.000000205 0.000000539 32 1 -0.000001507 -0.000000129 -0.000000768 33 1 -0.000000786 -0.000000074 -0.000000552 34 1 -0.000000865 -0.000000107 0.000000268 35 1 -0.000001260 -0.000000165 0.000000537 36 1 -0.000000086 0.000000044 -0.000000118 37 1 0.000000729 0.000000033 0.000000216 38 1 0.000001203 0.000000097 0.000000272 39 1 0.000001711 0.000000150 0.000000416 40 1 0.000001346 0.000000129 0.000000312 41 1 0.000000831 0.000000082 0.000000169 42 1 -0.000000473 -0.000000010 -0.000000612 43 1 -0.000000326 0.000000001 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002106 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000043 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 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 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 --- 0.00046 0.00313 0.00361 0.00631 0.00961 Eigenvalues --- 0.01189 0.01502 0.01526 0.01707 0.01786 Eigenvalues --- 0.01809 0.01835 0.01889 0.02022 0.02063 Eigenvalues --- 0.02064 0.02124 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02176 0.02200 0.02206 0.02225 Eigenvalues --- 0.02298 0.02394 0.02418 0.02477 0.02505 Eigenvalues --- 0.02536 0.03911 0.04634 0.04762 0.05503 Eigenvalues --- 0.05711 0.06276 0.06562 0.07193 0.07315 Eigenvalues --- 0.07825 0.08404 0.09404 0.11548 0.12736 Eigenvalues --- 0.15299 0.15709 0.15844 0.15931 0.15956 Eigenvalues --- 0.15991 0.16003 0.16005 0.16027 0.16112 Eigenvalues --- 0.16241 0.16479 0.18690 0.20823 0.22040 Eigenvalues --- 0.22675 0.22956 0.23238 0.23581 0.23773 Eigenvalues --- 0.23938 0.24200 0.24415 0.24752 0.24961 Eigenvalues --- 0.25084 0.25136 0.25494 0.25811 0.26295 Eigenvalues --- 0.27349 0.28285 0.31876 0.33184 0.34224 Eigenvalues --- 0.34402 0.34727 0.34962 0.35201 0.35317 Eigenvalues --- 0.35358 0.35381 0.35447 0.35532 0.35730 Eigenvalues --- 0.35821 0.35926 0.36314 0.36681 0.39255 Eigenvalues --- 0.39956 0.40642 0.41193 0.41749 0.42369 Eigenvalues --- 0.42998 0.43605 0.44711 0.45428 0.45521 Eigenvalues --- 0.46435 0.46527 0.46693 0.46856 0.48559 Eigenvalues --- 0.49144 0.50664 0.51495 0.51946 0.52149 Eigenvalues --- 0.53497 0.54102 0.54260 0.55591 0.56968 Eigenvalues --- 0.59870 0.66015 1.26364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.49530304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.59141206D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 0.00000 0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66186 -0.00000 0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55561 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 -0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 -0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R15 2.19724 -0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 0.00000 0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 -0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 -0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.05943 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 0.00000 0.00000 0.00000 0.00000 2.61277 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65289 0.00000 0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70219 0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21590 -0.00000 0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 -0.00000 0.00000 0.00000 0.00000 2.14168 A15 1.95935 0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87823 0.00000 0.00000 0.00000 0.00000 1.87823 A17 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 -0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 -0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91335 0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 -0.00000 0.00000 0.00000 0.00000 1.83628 A22 1.95365 -0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A24 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 -0.00000 0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A28 2.12755 0.00000 0.00000 -0.00000 -0.00000 2.12755 A29 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 0.00000 0.00000 0.00000 0.00000 2.13608 A32 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 A34 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12725 -0.00000 0.00000 -0.00000 -0.00000 2.12725 A36 2.07052 -0.00000 0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 A38 2.14522 0.00000 0.00000 0.00000 0.00000 2.14522 A39 2.08749 0.00000 0.00000 0.00000 0.00000 2.08749 A40 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 A41 2.09129 0.00000 0.00000 0.00000 0.00000 2.09130 A42 2.13919 -0.00000 0.00000 -0.00000 -0.00000 2.13919 A43 2.23073 0.00000 0.00000 0.00000 0.00000 2.23073 A44 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 A45 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A46 1.96644 -0.00000 0.00000 -0.00000 -0.00000 1.96644 A47 2.19062 0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12487 0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A51 2.23517 0.00000 0.00000 0.00000 0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A53 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18846 0.00000 0.00000 0.00000 0.00000 2.18847 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A59 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 -0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 -0.00000 0.00000 -0.00000 -0.00000 2.09426 A64 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08185 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13553 -0.00000 0.00000 0.00001 0.00001 3.13554 D5 -2.88480 0.00000 0.00000 0.00000 0.00000 -2.88479 D6 -0.78400 0.00000 0.00000 0.00000 0.00000 -0.78400 D7 1.29162 -0.00000 0.00000 0.00000 0.00000 1.29162 D8 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D9 3.13650 0.00000 0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D12 -0.00373 -0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 -0.00000 0.00000 0.00000 0.00000 -3.11378 D14 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D15 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 0.00000 -0.00000 -0.00000 3.11224 D19 -0.03070 0.00000 0.00000 -0.00000 -0.00000 -0.03070 D20 1.78292 0.00000 0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41032 -0.00000 0.00000 0.00000 0.00000 -2.41031 D23 -1.32037 0.00000 0.00000 0.00000 0.00000 -1.32036 D24 2.84640 0.00000 0.00000 0.00000 0.00000 2.84641 D25 0.76959 0.00000 0.00000 0.00000 0.00000 0.76959 D26 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01009 D27 -3.08038 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-0.00001 -0.00001 0.10820 D46 -3.02646 0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 0.00000 -0.00001 -0.00001 -1.93953 D48 1.20899 -0.00000 0.00000 -0.00001 -0.00001 1.20899 D49 2.24434 -0.00000 0.00000 -0.00001 -0.00001 2.24433 D50 -0.89033 -0.00000 0.00000 -0.00000 -0.00000 -0.89034 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02938 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D53 -0.02218 -0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 0.00000 0.00000 0.00000 0.00000 0.05641 D56 -3.12507 0.00000 0.00000 -0.00000 -0.00000 -3.12507 D57 -3.03038 0.00000 0.00000 0.00000 0.00000 -3.03038 D58 0.07132 -0.00000 0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13917 D63 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 0.00000 0.00000 0.00000 0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00001 0.00001 0.07910 D72 -3.12046 0.00000 0.00000 0.00001 0.00001 -3.12045 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12928 0.00000 0.00000 -0.00001 -0.00001 -3.12929 D78 0.00208 -0.00000 0.00000 -0.00001 -0.00001 0.00207 D79 -3.08409 -0.00000 0.00000 -0.00008 -0.00008 -3.08417 D80 0.05772 -0.00000 0.00000 -0.00008 -0.00008 0.05764 D81 0.06828 -0.00000 0.00000 -0.00009 -0.00009 0.06820 D82 -3.07309 -0.00000 0.00000 -0.00008 -0.00008 -3.07317 D83 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 -0.00000 0.00000 -0.00001 -0.00001 0.00766 D85 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 -0.00000 0.00000 -0.00001 -0.00001 -3.13416 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 0.00000 0.00000 0.00001 0.00001 3.13585 D94 -0.00413 0.00000 0.00000 0.00001 0.00001 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.898150D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190772 5.351049 7.722674 2 9 0 -0.346974 7.425026 1.447986 3 9 0 2.943212 10.163502 4.810389 4 8 0 2.714692 5.927654 5.037734 5 1 0 1.767659 5.738989 4.987034 6 7 0 5.186639 6.077115 1.638948 7 7 0 4.918779 8.142626 2.524448 8 7 0 4.749111 7.192597 3.471848 9 7 0 1.876174 7.723247 8.748040 10 7 0 -0.092500 9.153341 15.952791 11 6 0 5.178818 7.423032 1.447823 12 6 0 4.908209 5.971401 2.925511 13 6 0 4.407267 7.546942 4.826815 14 6 0 2.904819 7.320188 5.131744 15 6 0 2.007760 8.102976 4.114831 16 6 0 1.191516 7.401573 3.221470 17 6 0 0.433241 8.113919 2.303518 18 6 0 0.411658 9.510661 2.290000 19 6 0 1.249548 10.194580 3.151271 20 6 0 2.041020 9.495554 4.021538 21 6 0 2.552389 7.841325 6.469248 22 6 0 2.197655 7.119381 7.593787 23 6 0 1.760652 5.499351 9.346530 24 6 0 1.637691 6.844245 9.729840 25 6 0 1.268972 7.317088 11.073612 26 6 0 1.079245 6.427040 12.139819 27 6 0 0.728997 6.894954 13.396681 28 6 0 0.563725 8.271213 13.604785 29 6 0 0.753248 9.170635 12.545670 30 6 0 1.102863 8.692194 11.293585 31 6 0 0.201910 8.757812 14.899785 32 1 0 5.376328 7.887517 0.491039 33 1 0 4.813744 5.059481 3.496852 34 1 0 1.170349 6.318999 3.182106 35 1 0 -0.304507 10.011210 1.638666 36 1 0 2.563668 8.918914 6.596469 37 1 0 1.608601 4.616553 9.952716 38 1 0 1.207377 5.359002 12.001644 39 1 0 0.584331 6.201368 14.217604 40 1 0 0.625274 10.235094 12.709416 41 1 0 1.250719 9.379882 10.468641 42 1 0 4.662627 8.595030 4.967409 43 1 0 4.987723 6.931736 5.518681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079070 0.000000 3 F 5.675144 5.443374 0.000000 4 O 2.795687 4.949971 4.248095 0.000000 5 H 2.795219 4.454127 4.581424 0.966973 0.000000 6 N 6.820126 5.698614 5.638223 4.205307 4.797232 7 N 6.500498 5.422349 3.634877 4.010076 4.665979 8 N 5.292062 5.488179 3.725485 2.861982 3.646618 9 N 2.603396 7.636890 4.753788 4.206380 4.253730 10 N 9.349095 14.609627 11.592631 11.722792 11.634682 11 C 7.252261 5.525792 4.880058 4.603861 5.195962 12 C 5.548159 5.649164 4.998769 3.045475 3.763901 13 C 4.256853 5.833880 2.998352 2.351891 3.203420 14 C 3.331709 4.914796 2.861674 1.408594 1.953014 15 C 4.541269 3.621663 2.367412 2.466481 2.531170 16 C 5.046186 2.347924 3.636117 2.791293 2.492658 17 C 6.331635 1.347310 4.096968 4.178601 3.823901 18 C 7.069764 2.373685 3.631437 5.068722 4.830967 19 C 6.726323 3.622221 2.371105 4.889995 4.846727 20 C 5.558574 4.075876 1.372003 3.770464 3.888276 21 C 2.811284 5.813147 2.880462 2.395352 2.689345 22 C 1.773035 6.658785 4.191638 2.867219 2.980862 23 C 1.686388 8.398648 6.612815 4.433887 4.366083 24 C 2.562079 8.536117 6.076417 4.900605 4.871621 25 C 3.992970 9.760922 7.080474 6.360224 6.307576 26 C 4.680216 10.832606 8.435405 7.305045 7.218702 27 C 6.059273 12.008747 9.450427 8.645846 8.552032 28 C 6.765639 12.220194 9.305058 9.138560 9.062408 29 C 6.317991 11.287880 8.100389 8.410309 8.362907 30 C 5.009810 10.032126 6.898076 7.026830 6.995424 31 C 8.189782 13.528801 10.549246 10.563329 10.479861 32 H 8.299275 5.821153 5.454992 5.621192 6.152449 33 H 4.982225 6.035450 5.592432 2.744824 3.458469 34 H 4.753414 2.555922 4.535918 2.445711 1.987701 35 H 8.059694 2.593551 4.542103 6.111027 5.810104 36 H 3.759927 6.100033 2.209781 3.376404 3.651827 37 H 2.418987 9.167455 7.680713 5.205716 5.093443 38 H 4.390525 10.865733 8.821025 7.147825 7.047202 39 H 6.744466 12.861874 10.476570 9.427798 9.317591 40 H 7.153480 11.647383 8.232410 9.042920 9.008617 41 H 4.965433 9.367299 5.957717 6.599685 6.600859 42 H 4.921886 6.233085 2.332627 3.303679 4.066718 43 H 3.896035 6.728512 3.889217 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012997 6.940203 6.031049 0.000000 10 N 15.563373 14.368537 13.529954 7.604557 0.000000 11 C 1.359442 1.320817 2.081928 8.018151 15.529806 12 C 1.320585 2.207982 1.347263 6.794412 14.312297 13 C 3.595874 2.432566 1.441650 4.670495 12.108500 14 C 4.353339 3.395649 2.484542 3.781291 11.377145 15 C 4.509920 3.317366 2.959260 4.650606 12.068623 16 C 4.496617 3.863610 3.572511 5.578100 12.915259 17 C 5.213925 4.491067 4.565146 6.615628 13.698885 18 C 5.917225 4.715997 5.058031 6.859004 13.676758 19 C 5.894177 4.250491 4.621862 6.150119 12.913721 20 C 5.220860 3.514711 3.597155 5.050550 12.125338 21 C 5.777846 4.609992 3.772379 2.379937 9.932493 22 C 6.743919 5.843778 4.848264 1.341754 8.902514 23 C 8.454467 7.968781 6.805135 2.305916 7.773577 24 C 8.868261 8.023029 6.997482 1.339198 6.859344 25 C 10.290701 9.332245 8.361440 2.437611 5.388119 26 C 11.281021 10.494790 9.443925 3.717447 4.831610 27 C 12.600942 11.718209 10.712247 4.859213 3.508400 28 C 13.014094 11.906170 11.016228 5.060708 2.592666 29 C 12.172979 10.901071 10.110085 4.216384 3.510564 30 C 10.804068 9.579196 8.759194 2.831372 4.832158 31 C 14.418164 13.258064 12.398576 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969733 16.449199 33 H 2.150916 3.234561 2.134241 6.580269 13.999333 34 H 4.309342 4.220054 3.695221 5.783573 13.142248 35 H 6.754982 5.617734 6.069941 7.780317 14.341376 36 H 6.287512 4.767654 4.185640 2.555685 9.728872 37 H 9.168116 8.863952 7.648560 3.342812 7.712139 38 H 11.123654 10.551791 9.416123 4.077117 5.630120 39 H 13.394748 12.620849 11.567161 5.822466 3.490432 40 H 12.674782 11.249274 10.563876 4.854547 3.493548 41 H 10.215831 8.837175 8.122689 2.469028 5.650794 42 H 4.206321 2.497667 2.052073 4.776766 11.983387 43 H 3.977722 3.230547 2.077140 4.553788 11.815873 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198912 3.790871 2.563929 1.565753 0.000000 16 C 4.364042 3.993343 3.597126 2.567328 1.398682 17 C 4.871349 5.000260 4.741452 3.838953 2.400017 18 C 5.271933 5.757535 5.124111 4.369157 2.803414 19 C 5.101213 5.592139 4.448441 3.863201 2.424488 20 C 4.556878 4.673511 3.169335 2.590545 1.396096 21 C 5.682236 4.648072 2.494959 1.478076 2.430712 22 C 6.837573 5.518854 3.566697 2.569447 3.620311 23 C 8.818956 7.166549 5.623613 4.731700 5.848983 24 C 9.025873 7.599805 5.674856 4.793185 5.766254 25 C 10.390088 9.024769 6.994584 6.162937 7.041879 26 C 11.494228 9.988595 8.112332 7.296818 8.250535 27 C 12.761465 11.312125 9.348656 8.557115 9.447079 28 C 13.031125 11.756299 9.609898 8.841809 9.600665 29 C 12.074850 10.956563 8.693041 7.938496 8.590271 30 C 10.731412 9.586867 7.351857 6.564886 7.259513 31 C 14.405087 13.164215 10.982529 10.236557 10.954686 32 H 1.081754 3.133256 4.455785 5.288323 4.952326 33 H 3.149313 1.080255 2.849822 3.380483 4.185487 34 H 4.504936 3.762747 3.832826 2.794969 2.180322 35 H 6.066460 6.719259 6.199817 5.453711 3.888358 36 H 5.965335 5.259338 2.900490 2.194932 2.670827 37 H 9.641369 7.880650 6.534109 5.677288 6.811415 38 H 11.463669 9.820762 8.155032 7.343234 8.388791 39 H 13.626045 12.093807 10.228017 9.444008 10.378261 40 H 12.468598 11.499887 9.146859 8.432918 8.962370 41 H 10.031669 9.049518 6.719647 5.954901 6.524914 42 H 3.745333 3.333630 1.087871 2.177640 2.831488 43 H 4.104847 2.766422 1.092742 2.153858 3.496109 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794491 2.390438 1.382604 0.000000 20 C 2.397190 2.728637 2.377662 1.368368 0.000000 21 C 3.548721 4.681709 4.983526 4.271320 2.998208 22 C 4.495453 5.664733 6.085899 5.485591 4.293215 23 C 6.438844 7.629023 8.228305 7.790227 6.663616 24 C 6.547409 7.629746 7.997759 7.392764 6.306886 25 C 7.852978 8.845786 9.093877 8.428750 7.421153 26 C 8.972138 10.000784 10.342791 9.747685 8.731968 27 C 10.198309 11.163853 11.414946 10.776221 9.817221 28 C 10.438564 11.303114 11.383484 10.651087 9.773434 29 C 9.500651 10.301492 10.266990 9.463061 8.626978 30 C 8.175121 9.033498 9.067094 8.281060 7.376190 31 C 11.798379 12.614834 12.633980 11.882316 11.057252 32 H 5.020362 5.269767 5.524383 5.424913 5.116101 33 H 4.322240 5.471968 6.375567 6.260364 5.257569 34 H 1.083496 2.130019 3.399731 3.876513 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859646 4.850462 3.901746 2.689970 37 H 7.296573 8.492542 9.170724 8.803577 7.692237 38 H 9.014643 10.111503 10.591764 10.085321 9.027076 39 H 11.078093 12.067565 12.379377 11.783548 10.813573 40 H 9.918195 10.621627 10.446754 9.578595 8.833485 41 H 7.512569 8.303021 8.222609 7.362583 6.496390 42 H 4.064634 5.021502 5.106627 4.184021 2.928898 43 H 4.461962 5.698958 6.165680 5.497702 4.183020 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793473 2.426433 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027083 4.732503 3.021156 2.508769 1.401777 27 C 7.225629 5.990068 4.406330 3.778098 2.422070 28 C 7.419938 6.334710 5.220018 4.266713 2.795454 29 C 6.475097 5.551136 4.972694 3.758089 2.422512 30 C 5.108750 4.166632 3.797098 2.479164 1.402461 31 C 8.799923 7.748875 6.624642 5.696625 4.225388 32 H 6.611788 7.819400 9.858811 10.021041 11.366028 33 H 4.656986 5.279392 6.613138 7.219615 8.664265 34 H 3.877217 4.599880 6.246631 6.585371 7.954984 35 H 6.017041 7.077214 9.166946 8.903308 9.937421 36 H 1.085132 2.089720 4.461063 3.870362 4.928174 37 H 4.839881 3.489367 1.081626 2.239003 2.943576 38 H 6.211150 4.848586 2.715776 2.748129 2.167749 39 H 8.160866 6.878992 5.060032 4.654341 3.405621 40 H 6.955832 6.192715 5.918221 4.626091 3.406606 41 H 4.478464 3.777743 4.071570 2.669275 2.149755 42 H 2.697535 3.892491 6.097654 5.907303 7.101812 43 H 2.767992 3.482205 5.207508 5.381843 6.695884 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717476 2.450996 1.429935 2.452805 3.717620 32 H 12.501679 13.752762 13.974215 12.974336 11.644956 33 H 9.514072 10.865576 11.425768 10.736402 9.367832 34 H 8.958828 10.240316 10.621270 9.797047 8.451787 35 H 11.181916 12.207789 12.123094 10.990366 9.845707 36 H 6.256331 7.328392 7.316815 6.223663 4.924252 37 H 2.888165 4.222050 5.271234 5.309868 4.320248 38 H 1.084535 2.129349 3.386048 3.876951 3.409170 39 H 2.147804 1.084391 2.158757 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875627 3.396544 2.146000 1.084117 42 H 8.305676 9.456021 9.566092 8.546614 7.259604 43 H 7.705218 8.955501 9.314024 8.504236 7.179197 31 32 33 34 35 31 C 0.000000 32 H 15.334404 0.000000 33 H 12.844202 4.165237 0.000000 34 H 12.007901 5.233770 3.867787 0.000000 35 H 13.329844 6.172439 7.359957 4.264953 0.000000 36 H 8.634171 6.800816 5.437434 4.512069 5.830896 37 H 6.603203 10.696649 7.221310 6.995109 10.093846 38 H 4.578438 12.500702 9.242677 8.871708 11.459500 39 H 2.673391 14.636424 11.581294 11.051673 13.173254 40 H 2.675690 13.318121 11.366687 10.315161 11.111981 41 H 4.595869 10.899556 8.942418 7.903737 8.988090 42 H 10.889287 4.587791 3.832164 4.534714 6.144796 43 H 10.688483 5.132417 2.761050 4.517452 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612747 2.215923 0.000000 39 H 8.329739 4.663694 2.451173 0.000000 40 H 6.546589 6.335166 4.961458 4.306653 0.000000 41 H 4.114613 4.804536 4.303424 4.960016 2.478637 42 H 2.676633 7.071679 8.478861 10.388851 8.884182 43 H 3.314596 6.036490 7.667680 9.777248 9.036028 41 42 43 41 H 0.000000 42 H 6.520786 0.000000 43 H 6.667887 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148739 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118540019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000076 -0.000043 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3232. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3199 1092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3232. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2843 2598. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000138 0.000000024 0.000000190 2 9 -0.000001277 -0.000000176 0.000000527 3 9 -0.000000414 0.000000009 -0.000000122 4 8 -0.000000457 -0.000000089 -0.000000095 5 1 -0.000000402 -0.000000038 0.000000158 6 7 -0.000001140 -0.000000138 -0.000000601 7 7 -0.000001054 -0.000000014 -0.000000831 8 7 -0.000000717 -0.000000204 -0.000000617 9 7 0.000000478 -0.000000048 -0.000000064 10 7 0.000002117 0.000000193 0.000000502 11 6 -0.000001316 0.000000028 -0.000000646 12 6 -0.000001018 -0.000000117 -0.000000676 13 6 -0.000000621 -0.000000080 -0.000000323 14 6 -0.000000461 0.000000242 -0.000000240 15 6 -0.000000545 -0.000000423 0.000000247 16 6 -0.000000801 0.000000078 0.000000232 17 6 -0.000001096 -0.000000152 0.000000406 18 6 -0.000001170 -0.000000320 0.000000298 19 6 -0.000000877 0.000000397 0.000000190 20 6 -0.000000741 -0.000000303 -0.000000151 21 6 -0.000000143 -0.000000170 -0.000000147 22 6 0.000000175 0.000000178 0.000000122 23 6 0.000000641 0.000000076 -0.000000069 24 6 0.000000610 0.000000080 0.000000226 25 6 0.000000989 0.000000139 0.000000208 26 6 0.000001269 0.000000094 0.000000183 27 6 0.000001515 0.000000282 0.000000445 28 6 0.000001584 0.000000081 0.000000334 29 6 0.000001264 0.000000122 0.000000386 30 6 0.000001032 -0.000000013 0.000000159 31 6 0.000001860 0.000000147 0.000000376 32 1 -0.000001494 -0.000000134 -0.000000772 33 1 -0.000000802 -0.000000020 -0.000000538 34 1 -0.000000897 -0.000000079 0.000000303 35 1 -0.000001297 -0.000000143 0.000000511 36 1 -0.000000082 -0.000000014 -0.000000133 37 1 0.000000748 0.000000077 0.000000184 38 1 0.000001231 0.000000115 0.000000266 39 1 0.000001739 0.000000165 0.000000392 40 1 0.000001326 0.000000102 0.000000294 41 1 0.000000802 0.000000078 0.000000161 42 1 -0.000000413 -0.000000019 -0.000000630 43 1 -0.000000281 -0.000000011 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000057 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= 1.44D-10 DEPred=-7.90D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 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 --- 0.00055 0.00302 0.00362 0.00601 0.00936 Eigenvalues --- 0.01191 0.01496 0.01524 0.01702 0.01786 Eigenvalues --- 0.01812 0.01855 0.01874 0.02023 0.02063 Eigenvalues --- 0.02064 0.02113 0.02127 0.02132 0.02167 Eigenvalues --- 0.02170 0.02175 0.02200 0.02207 0.02228 Eigenvalues --- 0.02295 0.02393 0.02417 0.02477 0.02505 Eigenvalues --- 0.02538 0.03903 0.04631 0.04765 0.05488 Eigenvalues --- 0.05667 0.06309 0.06560 0.07146 0.07298 Eigenvalues --- 0.07808 0.08404 0.09400 0.11627 0.12702 Eigenvalues --- 0.15112 0.15694 0.15825 0.15932 0.15954 Eigenvalues --- 0.15990 0.16003 0.16005 0.16028 0.16101 Eigenvalues --- 0.16245 0.16465 0.18573 0.20815 0.22038 Eigenvalues --- 0.22669 0.22948 0.23216 0.23601 0.23785 Eigenvalues --- 0.23929 0.24175 0.24417 0.24732 0.24969 Eigenvalues --- 0.25082 0.25138 0.25475 0.25808 0.26267 Eigenvalues --- 0.27315 0.28306 0.31864 0.33160 0.34251 Eigenvalues --- 0.34406 0.34728 0.34962 0.35202 0.35317 Eigenvalues --- 0.35357 0.35380 0.35447 0.35535 0.35733 Eigenvalues --- 0.35819 0.35923 0.36318 0.36686 0.39319 Eigenvalues --- 0.39936 0.40908 0.41158 0.41791 0.42371 Eigenvalues --- 0.43025 0.43525 0.44659 0.45411 0.45504 Eigenvalues --- 0.46441 0.46504 0.46675 0.46854 0.48494 Eigenvalues --- 0.49136 0.50781 0.51419 0.51893 0.52151 Eigenvalues --- 0.53558 0.54109 0.54292 0.55630 0.56972 Eigenvalues --- 0.59883 0.66013 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.92739012D-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: 0.28526 0.71474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 -0.00000 0.00000 -0.00000 3.18681 R3 2.54605 0.00000 0.00000 -0.00000 0.00000 2.54605 R4 2.59271 0.00000 0.00000 -0.00000 0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 -0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 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1.78545 -0.00000 -0.00000 0.00000 0.00000 1.78545 A5 1.91544 0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 -0.00000 -0.00000 0.00000 -0.00000 2.25483 A8 1.95837 -0.00000 -0.00000 0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 0.00000 0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 -0.00000 -0.00000 0.00000 0.00000 1.95935 A16 1.87823 -0.00000 -0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 -0.00000 -0.00000 0.00000 -0.00000 1.90789 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.88391 0.00000 0.00000 -0.00000 0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 -0.00000 -0.00000 1.91335 A21 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 -0.00000 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-0.00413 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.196220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190750 5.351051 7.722669 2 9 0 -0.346964 7.425055 1.447970 3 9 0 2.943226 10.163501 4.810393 4 8 0 2.714673 5.927655 5.037731 5 1 0 1.767639 5.738998 4.987029 6 7 0 5.186638 6.077097 1.638957 7 7 0 4.918787 8.142610 2.524455 8 7 0 4.749108 7.192583 3.471854 9 7 0 1.876167 7.723250 8.748038 10 7 0 -0.092487 9.153333 15.952798 11 6 0 5.178827 7.423014 1.447831 12 6 0 4.908202 5.971385 2.925519 13 6 0 4.407262 7.546930 4.826820 14 6 0 2.904810 7.320188 5.131742 15 6 0 2.007762 8.102983 4.114827 16 6 0 1.191517 7.401589 3.221461 17 6 0 0.433251 8.113941 2.303507 18 6 0 0.411677 9.510683 2.289992 19 6 0 1.249568 10.194595 3.151268 20 6 0 2.041032 9.495561 4.021536 21 6 0 2.552380 7.841326 6.469246 22 6 0 2.197642 7.119383 7.593784 23 6 0 1.760634 5.499354 9.346526 24 6 0 1.637683 6.844248 9.729838 25 6 0 1.268970 7.317089 11.073612 26 6 0 1.079312 6.427044 12.139834 27 6 0 0.729067 6.894956 13.396698 28 6 0 0.563731 8.271209 13.604788 29 6 0 0.753186 9.170628 12.545659 30 6 0 1.102799 8.692189 11.293572 31 6 0 0.201920 8.757806 14.899790 32 1 0 5.376344 7.887498 0.491048 33 1 0 4.813728 5.059467 3.496860 34 1 0 1.170342 6.319014 3.182096 35 1 0 -0.304482 10.011238 1.638656 36 1 0 2.563665 8.918915 6.596467 37 1 0 1.608575 4.616556 9.952711 38 1 0 1.207499 5.359011 12.001669 39 1 0 0.584455 6.201373 14.217633 40 1 0 0.625163 10.235083 12.709394 41 1 0 1.250603 9.379875 10.468616 42 1 0 4.662630 8.595016 4.967416 43 1 0 4.987710 6.931719 5.518688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079077 0.000000 3 F 5.675143 5.443374 0.000000 4 O 2.795686 4.949971 4.248095 0.000000 5 H 2.795219 4.454130 4.581423 0.966973 0.000000 6 N 6.820120 5.698616 5.638227 4.205307 4.797234 7 N 6.500493 5.422346 3.634880 4.010074 4.665979 8 N 5.292056 5.488179 3.725487 2.861981 3.646618 9 N 2.603396 7.636899 4.753788 4.206380 4.253731 10 N 9.349094 14.609646 11.592636 11.722792 11.634683 11 C 7.252256 5.525791 4.880061 4.603860 5.195963 12 C 5.548153 5.649166 4.998772 3.045475 3.763903 13 C 4.256847 5.833879 2.998352 2.351891 3.203420 14 C 3.331709 4.914795 2.861673 1.408594 1.953014 15 C 4.541270 3.621664 2.367412 2.466480 2.531170 16 C 5.046190 2.347924 3.636117 2.791293 2.492660 17 C 6.331640 1.347310 4.096967 4.178601 3.823903 18 C 7.069768 2.373685 3.631437 5.068722 4.830968 19 C 6.726325 3.622222 2.371105 4.889995 4.846727 20 C 5.558575 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813148 2.880460 2.395352 2.689344 22 C 1.773036 6.658790 4.191637 2.867219 2.980862 23 C 1.686388 8.398659 6.612813 4.433886 4.366084 24 C 2.562079 8.536129 6.076416 4.900604 4.871622 25 C 3.992969 9.760937 7.080474 6.360224 6.307578 26 C 4.680214 10.832647 8.435401 7.305044 7.218713 27 C 6.059271 12.008786 9.450425 8.645845 8.552041 28 C 6.765637 12.220212 9.305061 9.138560 9.062410 29 C 6.317990 11.287872 8.100396 8.410309 8.362900 30 C 5.009809 10.032114 6.898083 7.026830 6.995415 31 C 8.189780 13.528820 10.549250 10.563328 10.479862 32 H 8.299271 5.821152 5.454997 5.621191 6.152450 33 H 4.982218 6.035454 5.592434 2.744825 3.458472 34 H 4.753418 2.555922 4.535917 2.445711 1.987704 35 H 8.059698 2.593551 4.542103 6.111027 5.810105 36 H 3.759927 6.100033 2.209779 3.376403 3.651825 37 H 2.418988 9.167466 7.680712 5.205715 5.093445 38 H 4.390523 10.865793 8.821016 7.147823 7.047221 39 H 6.744464 12.861930 10.476566 9.427797 9.317606 40 H 7.153479 11.647358 8.232422 9.042920 9.008605 41 H 4.965433 9.367262 5.957729 6.599685 6.600842 42 H 4.921881 6.233084 2.332628 3.303679 4.066718 43 H 3.896027 6.728512 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940201 6.031046 0.000000 10 N 15.563369 14.368536 13.529950 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018150 15.529804 12 C 1.320585 2.207982 1.347263 6.794409 14.312291 13 C 3.595874 2.432566 1.441650 4.670491 12.108495 14 C 4.353340 3.395648 2.484542 3.781291 11.377146 15 C 4.509923 3.317366 2.959261 4.650609 12.068631 16 C 4.496620 3.863608 3.572511 5.578106 12.915271 17 C 5.213928 4.491065 4.565146 6.615635 13.698901 18 C 5.917230 4.715998 5.058033 6.859010 13.676775 19 C 5.894183 4.250494 4.621865 6.150123 12.913734 20 C 5.220864 3.514712 3.597157 5.050553 12.125347 21 C 5.777847 4.609992 3.772379 2.379937 9.932495 22 C 6.743918 5.843776 4.848262 1.341754 8.902515 23 C 8.454461 7.968775 6.805128 2.305916 7.773575 24 C 8.868256 8.023025 6.997476 1.339197 6.859344 25 C 10.290696 9.332241 8.361434 2.437611 5.388118 26 C 11.281002 10.494772 9.443904 3.717446 4.831610 27 C 12.600925 11.718194 10.712229 4.859213 3.508400 28 C 13.014090 11.906168 11.016223 5.060708 2.592666 29 C 12.172986 10.901082 10.110094 4.216386 3.510564 30 C 10.804075 9.579207 8.759204 2.831375 4.832158 31 C 14.418160 13.258062 12.398571 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449199 33 H 2.150916 3.234561 2.134241 6.580264 13.999325 34 H 4.309343 4.220051 3.695220 5.783579 13.142258 35 H 6.754988 5.617735 6.069943 7.780323 14.341395 36 H 6.287514 4.767655 4.185642 2.555685 9.728876 37 H 9.168110 8.863947 7.648554 3.342811 7.712133 38 H 11.123624 10.551761 9.416088 4.077113 5.630121 39 H 13.394724 12.620826 11.567135 5.822465 3.490432 40 H 12.674798 11.249295 10.563895 4.854550 3.493547 41 H 10.215850 8.837199 8.122713 2.469033 5.650794 42 H 4.206321 2.497668 2.052073 4.776763 11.983384 43 H 3.977721 3.230548 2.077140 4.553781 11.815863 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271127 1.549758 0.000000 15 C 4.198914 3.790873 2.563928 1.565752 0.000000 16 C 4.364041 3.993345 3.597126 2.567328 1.398682 17 C 4.871350 5.000262 4.741452 3.838953 2.400017 18 C 5.271936 5.757539 5.124112 4.369156 2.803414 19 C 5.101218 5.592143 4.448442 3.863201 2.424488 20 C 4.556881 4.673514 3.169336 2.590544 1.396096 21 C 5.682237 4.648072 2.494958 1.478076 2.430712 22 C 6.837572 5.518852 3.566694 2.569447 3.620313 23 C 8.818950 7.166542 5.623606 4.731699 5.848985 24 C 9.025869 7.599799 5.674849 4.793184 5.766257 25 C 10.390084 9.024763 6.994577 6.162937 7.041884 26 C 11.494211 9.988574 8.112309 7.296814 8.250547 27 C 12.761451 11.312106 9.348636 8.557112 9.447091 28 C 13.031122 11.756292 9.609893 8.841810 9.600672 29 C 12.074859 10.956569 8.693051 7.938499 8.590271 30 C 10.731422 9.586875 7.351869 6.564889 7.259511 31 C 14.405085 13.164209 10.982525 10.236558 10.954693 32 H 1.081754 3.133256 4.455785 5.288323 4.952328 33 H 3.149313 1.080255 2.849822 3.380484 4.185489 34 H 4.504935 3.762748 3.832825 2.794969 2.180322 35 H 6.066465 6.719263 6.199817 5.453710 3.888358 36 H 5.965337 5.259339 2.900491 2.194932 2.670826 37 H 9.641363 7.880643 6.534103 5.677287 6.811418 38 H 11.463640 9.820728 8.154994 7.343226 8.388807 39 H 13.626023 12.093780 10.227988 9.444004 10.378276 40 H 12.468616 11.499903 9.146880 8.432924 8.962367 41 H 10.031690 9.049538 6.719676 5.954908 6.524904 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794492 2.390438 1.382604 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548721 4.681710 4.983526 4.271320 2.998208 22 C 4.495457 5.664737 6.085902 5.485593 4.293216 23 C 6.438851 7.629031 8.228312 7.790231 6.663618 24 C 6.547417 7.629755 7.997767 7.392770 6.306890 25 C 7.852987 8.845798 9.093888 8.428758 7.421158 26 C 8.972162 10.000817 10.342821 9.747705 8.731979 27 C 10.198333 11.163884 11.414977 10.776242 9.817233 28 C 10.438575 11.303128 11.383499 10.651098 9.773442 29 C 9.500647 10.301486 10.266985 9.463060 8.626981 30 C 8.175114 9.033489 9.067085 8.281056 7.376191 31 C 11.798390 12.614849 12.633995 11.882328 11.057261 32 H 5.020362 5.269767 5.524386 5.424918 5.116104 33 H 4.322243 5.471972 6.375571 6.260368 5.257572 34 H 1.083496 2.130019 3.399731 3.876513 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901744 2.689969 37 H 7.296579 8.492550 9.170731 8.803581 7.692239 38 H 9.014678 10.111550 10.591807 10.085348 9.027089 39 H 11.078125 12.067608 12.379419 11.783575 10.813588 40 H 9.918181 10.621608 10.446735 9.578586 8.833485 41 H 7.512547 8.302990 8.222579 7.362565 6.496383 42 H 4.064634 5.021502 5.106628 4.184022 2.928899 43 H 4.461962 5.698958 6.165680 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793473 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027080 4.732501 3.021156 2.508768 1.401777 27 C 7.225627 5.990066 4.406329 3.778097 2.422070 28 C 7.419939 6.334709 5.220016 4.266712 2.795454 29 C 6.475101 5.551138 4.972692 3.758088 2.422512 30 C 5.108755 4.166633 3.797096 2.479163 1.402461 31 C 8.799925 7.748875 6.624640 5.696624 4.225388 32 H 6.611789 7.819399 9.858806 10.021037 11.366025 33 H 4.656986 5.279389 6.613128 7.219607 8.664256 34 H 3.877218 4.599883 6.246638 6.585378 7.954993 35 H 6.017041 7.077217 9.166954 8.903317 9.937433 36 H 1.085132 2.089720 4.461063 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943574 38 H 6.211143 4.848581 2.715776 2.748127 2.167749 39 H 8.160863 6.878989 5.060032 4.654340 3.405621 40 H 6.955838 6.192717 5.918219 4.626091 3.406606 41 H 4.478473 3.777746 4.071568 2.669275 2.149754 42 H 2.697535 3.892488 6.097647 5.907297 7.101806 43 H 2.767991 3.482200 5.207497 5.381832 6.695873 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717476 2.450996 1.429935 2.452805 3.717620 32 H 12.501664 13.752749 13.974214 12.974346 11.644966 33 H 9.514049 10.865554 11.425760 10.736406 9.367838 34 H 8.958852 10.240339 10.621279 9.797042 8.451779 35 H 11.181952 12.207825 12.123111 10.990359 9.845696 36 H 6.256328 7.328390 7.316818 6.223671 4.924259 37 H 2.888164 4.222047 5.271229 5.309863 4.320243 38 H 1.084535 2.129349 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305652 9.455999 9.566087 8.546628 7.259621 43 H 7.705183 8.955469 9.314013 8.504247 7.179211 31 32 33 34 35 31 C 0.000000 32 H 15.334404 0.000000 33 H 12.844194 4.165237 0.000000 34 H 12.007910 5.233768 3.867790 0.000000 35 H 13.329862 6.172444 7.359961 4.264953 0.000000 36 H 8.634174 6.800818 5.437435 4.512069 5.830894 37 H 6.603198 10.696644 7.221301 6.995116 10.093854 38 H 4.578439 12.500676 9.242640 8.871745 11.459552 39 H 2.673391 14.636405 11.581264 11.051705 13.173304 40 H 2.675690 13.318140 11.366700 10.315146 11.111957 41 H 4.595869 10.899577 8.942436 7.903713 8.988053 42 H 10.889284 4.587792 3.832163 4.534713 6.144797 43 H 10.688473 5.132417 2.761048 4.517451 7.248819 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612738 2.215926 0.000000 39 H 8.329735 4.663692 2.451174 0.000000 40 H 6.546599 6.335159 4.961458 4.306653 0.000000 41 H 4.114626 4.804530 4.303424 4.960016 2.478637 42 H 2.676635 7.071673 8.478819 10.388819 8.884210 43 H 3.314597 6.036480 7.667623 9.777203 9.036055 41 42 43 41 H 0.000000 42 H 6.520823 0.000000 43 H 6.667925 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148741 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117546960 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.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= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2499 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2595 1224. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000000050 0.000000127 2 9 -0.000001300 -0.000000173 0.000000558 3 9 -0.000000451 0.000000014 -0.000000172 4 8 -0.000000442 -0.000000019 -0.000000071 5 1 -0.000000433 -0.000000057 0.000000131 6 7 -0.000001226 -0.000000078 -0.000000660 7 7 -0.000001007 -0.000000052 -0.000000666 8 7 -0.000000821 -0.000000066 -0.000000610 9 7 0.000000432 -0.000000016 0.000000067 10 7 0.000002114 0.000000186 0.000000480 11 6 -0.000001294 -0.000000132 -0.000000688 12 6 -0.000000913 -0.000000086 -0.000000635 13 6 -0.000000492 -0.000000018 -0.000000495 14 6 -0.000000455 -0.000000016 -0.000000148 15 6 -0.000000615 -0.000000177 0.000000071 16 6 -0.000000825 -0.000000084 0.000000260 17 6 -0.000001090 -0.000000122 0.000000411 18 6 -0.000001182 -0.000000260 0.000000293 19 6 -0.000000908 0.000000302 0.000000132 20 6 -0.000000678 -0.000000280 -0.000000015 21 6 -0.000000125 -0.000000035 -0.000000034 22 6 0.000000177 0.000000028 -0.000000020 23 6 0.000000614 0.000000041 0.000000049 24 6 0.000000682 0.000000112 0.000000075 25 6 0.000000976 0.000000092 0.000000214 26 6 0.000001224 0.000000103 0.000000288 27 6 0.000001513 0.000000166 0.000000358 28 6 0.000001565 0.000000124 0.000000375 29 6 0.000001317 0.000000109 0.000000314 30 6 0.000001030 0.000000098 0.000000217 31 6 0.000001867 0.000000160 0.000000409 32 1 -0.000001507 -0.000000122 -0.000000755 33 1 -0.000000786 -0.000000058 -0.000000563 34 1 -0.000000870 -0.000000082 0.000000259 35 1 -0.000001253 -0.000000125 0.000000515 36 1 -0.000000079 -0.000000038 -0.000000130 37 1 0.000000739 0.000000094 0.000000181 38 1 0.000001206 0.000000118 0.000000274 39 1 0.000001722 0.000000160 0.000000393 40 1 0.000001343 0.000000121 0.000000300 41 1 0.000000823 0.000000069 0.000000181 42 1 -0.000000468 -0.000000037 -0.000000615 43 1 -0.000000304 -0.000000012 -0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002114 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000032 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= -1.48D-10 DEPred=-2.20D-11 R= 6.75D+00 Trust test= 6.75D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00045 0.00312 0.00366 0.00642 0.00947 Eigenvalues --- 0.01188 0.01502 0.01525 0.01705 0.01786 Eigenvalues --- 0.01811 0.01832 0.01885 0.02021 0.02063 Eigenvalues --- 0.02064 0.02123 0.02128 0.02132 0.02168 Eigenvalues --- 0.02171 0.02175 0.02200 0.02207 0.02222 Eigenvalues --- 0.02297 0.02394 0.02422 0.02477 0.02507 Eigenvalues --- 0.02536 0.03903 0.04639 0.04766 0.05488 Eigenvalues --- 0.05719 0.06269 0.06567 0.07217 0.07326 Eigenvalues --- 0.07803 0.08404 0.09417 0.11866 0.12716 Eigenvalues --- 0.15168 0.15706 0.15851 0.15923 0.15957 Eigenvalues --- 0.15991 0.16003 0.16005 0.16031 0.16102 Eigenvalues --- 0.16254 0.16477 0.18640 0.20817 0.22038 Eigenvalues --- 0.22677 0.22959 0.23237 0.23567 0.23779 Eigenvalues --- 0.23938 0.24209 0.24441 0.24746 0.24959 Eigenvalues --- 0.25082 0.25139 0.25482 0.25808 0.26286 Eigenvalues --- 0.27342 0.28322 0.31864 0.33234 0.34280 Eigenvalues --- 0.34422 0.34730 0.34962 0.35203 0.35315 Eigenvalues --- 0.35356 0.35377 0.35446 0.35535 0.35740 Eigenvalues --- 0.35819 0.35928 0.36287 0.36683 0.39338 Eigenvalues --- 0.39951 0.40456 0.41175 0.41751 0.42369 Eigenvalues --- 0.43036 0.43581 0.44663 0.45471 0.45511 Eigenvalues --- 0.46446 0.46470 0.46673 0.46870 0.48620 Eigenvalues --- 0.49100 0.50467 0.51386 0.51889 0.52144 Eigenvalues --- 0.53556 0.54102 0.54282 0.55648 0.57003 Eigenvalues --- 0.59882 0.66034 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.57502727D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79396 0.20604 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 -0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 0.00000 -0.00000 0.00000 0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 -0.00000 -0.00000 0.00000 -0.00000 2.66186 R7 2.56897 -0.00000 -0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 0.00000 2.49598 R11 2.54596 0.00000 0.00000 -0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 -0.00000 0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 -0.00000 -0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 -0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 -0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 R30 2.58584 0.00000 -0.00000 0.00000 0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 -0.00000 0.00000 -0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 -0.00000 0.00000 2.65027 R38 2.61938 -0.00000 -0.00000 0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 -0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 -0.00000 0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 -0.00000 -0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 -0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 -0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 0.00000 2.15126 A11 2.12113 -0.00000 -0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 -0.00000 0.00000 0.00000 2.21590 A14 2.14168 0.00000 0.00000 -0.00000 0.00000 2.14168 A15 1.95935 -0.00000 -0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 0.00000 0.00000 -0.00000 0.00000 1.90789 A18 1.92102 0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.88391 0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 0.00000 0.00000 0.00000 1.83628 A22 1.95365 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0.07132 0.00000 -0.00000 0.00000 -0.00000 0.07132 D59 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 -0.00000 0.00000 -3.13917 D63 -3.10978 0.00000 -0.00000 0.00000 0.00000 -3.10978 D64 0.08883 0.00000 -0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 -0.00000 -0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 -0.00000 -0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 0.00000 -0.00000 0.00000 0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 -0.00000 -0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 -0.00000 0.00000 -3.12045 D73 -3.06932 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 -0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 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0.00000 0.00000 -0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D98 -0.00206 -0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.874564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190752 5.351051 7.722670 2 9 0 -0.346964 7.425048 1.447971 3 9 0 2.943222 10.163500 4.810393 4 8 0 2.714676 5.927654 5.037732 5 1 0 1.767642 5.738995 4.987030 6 7 0 5.186638 6.077104 1.638954 7 7 0 4.918786 8.142615 2.524456 8 7 0 4.749108 7.192586 3.471853 9 7 0 1.876168 7.723249 8.748039 10 7 0 -0.092487 9.153335 15.952798 11 6 0 5.178826 7.423021 1.447831 12 6 0 4.908202 5.971389 2.925516 13 6 0 4.407262 7.546931 4.826820 14 6 0 2.904811 7.320187 5.131743 15 6 0 2.007761 8.102981 4.114827 16 6 0 1.191518 7.401584 3.221462 17 6 0 0.433251 8.113935 2.303508 18 6 0 0.411674 9.510677 2.289992 19 6 0 1.249565 10.194592 3.151267 20 6 0 2.041029 9.495559 4.021536 21 6 0 2.552381 7.841326 6.469246 22 6 0 2.197644 7.119382 7.593784 23 6 0 1.760637 5.499354 9.346526 24 6 0 1.637684 6.844248 9.729838 25 6 0 1.268971 7.317089 11.073612 26 6 0 1.079298 6.427044 12.139831 27 6 0 0.729053 6.894955 13.396695 28 6 0 0.563731 8.271210 13.604788 29 6 0 0.753200 9.170630 12.545662 30 6 0 1.102812 8.692190 11.293575 31 6 0 0.201920 8.757807 14.899790 32 1 0 5.376342 7.887506 0.491049 33 1 0 4.813728 5.059470 3.496856 34 1 0 1.170344 6.319010 3.182097 35 1 0 -0.304485 10.011230 1.638655 36 1 0 2.563664 8.918915 6.596467 37 1 0 1.608579 4.616556 9.952712 38 1 0 1.207474 5.359010 12.001664 39 1 0 0.584430 6.201372 14.217627 40 1 0 0.625187 10.235086 12.709400 41 1 0 1.250627 9.379877 10.468621 42 1 0 4.662629 8.595017 4.967417 43 1 0 4.987711 6.931720 5.518687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079075 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795685 4.949971 4.248094 0.000000 5 H 2.795219 4.454129 4.581423 0.966973 0.000000 6 N 6.820123 5.698611 5.638224 4.205309 4.797235 7 N 6.500494 5.422347 3.634878 4.010077 4.665980 8 N 5.292058 5.488177 3.725485 2.861983 3.646619 9 N 2.603396 7.636899 4.753786 4.206380 4.253731 10 N 9.349094 14.609645 11.592634 11.722791 11.634684 11 C 7.252258 5.525790 4.880058 4.603862 5.195965 12 C 5.548156 5.649162 4.998770 3.045476 3.763902 13 C 4.256848 5.833879 2.998352 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541269 3.621664 2.367412 2.466480 2.531170 16 C 5.046189 2.347924 3.636117 2.791293 2.492659 17 C 6.331639 1.347310 4.096967 4.178601 3.823902 18 C 7.069766 2.373685 3.631437 5.068722 4.830967 19 C 6.726325 3.622222 2.371105 4.889996 4.846728 20 C 5.558574 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813148 2.880459 2.395352 2.689345 22 C 1.773035 6.658790 4.191636 2.867218 2.980863 23 C 1.686388 8.398658 6.612812 4.433885 4.366084 24 C 2.562079 8.536128 6.076414 4.900603 4.871623 25 C 3.992969 9.760936 7.080473 6.360223 6.307578 26 C 4.680214 10.832640 8.435400 7.305043 7.218711 27 C 6.059271 12.008781 9.450424 8.645844 8.552039 28 C 6.765637 12.220211 9.305059 9.138559 9.062410 29 C 6.317990 11.287877 8.100394 8.410308 8.362902 30 C 5.009809 10.032119 6.898080 7.026829 6.995418 31 C 8.189780 13.528819 10.549249 10.563327 10.479863 32 H 8.299273 5.821151 5.454993 5.621194 6.152452 33 H 4.982221 6.035448 5.592432 2.744825 3.458470 34 H 4.753417 2.555922 4.535917 2.445711 1.987703 35 H 8.059697 2.593550 4.542104 6.111027 5.810104 36 H 3.759927 6.100033 2.209778 3.376403 3.651826 37 H 2.418987 9.167464 7.680710 5.205714 5.093444 38 H 4.390523 10.865782 8.821016 7.147821 7.047217 39 H 6.744464 12.861921 10.476566 9.427796 9.317603 40 H 7.153479 11.647367 8.232419 9.042920 9.008608 41 H 4.965433 9.367272 5.957726 6.599685 6.600846 42 H 4.921881 6.233085 2.332629 3.303679 4.066719 43 H 3.896028 6.728511 3.889218 2.531038 3.474780 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940200 6.031046 0.000000 10 N 15.563370 14.368534 13.529950 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529803 12 C 1.320585 2.207982 1.347263 6.794410 14.312293 13 C 3.595874 2.432566 1.441650 4.670491 12.108495 14 C 4.353340 3.395649 2.484542 3.781291 11.377146 15 C 4.509920 3.317366 2.959259 4.650608 12.068630 16 C 4.496617 3.863609 3.572510 5.578105 12.915270 17 C 5.213924 4.491065 4.565144 6.615634 13.698900 18 C 5.917225 4.715996 5.058031 6.859009 13.676774 19 C 5.894179 4.250492 4.621863 6.150123 12.913733 20 C 5.220861 3.514711 3.597155 5.050553 12.125346 21 C 5.777847 4.609991 3.772378 2.379937 9.932494 22 C 6.743918 5.843776 4.848262 1.341754 8.902515 23 C 8.454463 7.968776 6.805129 2.305916 7.773575 24 C 8.868258 8.023025 6.997477 1.339197 6.859344 25 C 10.290697 9.332241 8.361435 2.437611 5.388118 26 C 11.281007 10.494774 9.443908 3.717446 4.831610 27 C 12.600929 11.718195 10.712232 4.859213 3.508399 28 C 13.014091 11.906167 11.016223 5.060708 2.592666 29 C 12.172985 10.901078 10.110091 4.216386 3.510564 30 C 10.804074 9.579203 8.759202 2.831374 4.832158 31 C 14.418160 13.258061 12.398571 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449197 33 H 2.150916 3.234561 2.134241 6.580266 13.999328 34 H 4.309341 4.220053 3.695220 5.783578 13.142257 35 H 6.754982 5.617733 6.069940 7.780323 14.341394 36 H 6.287513 4.767653 4.185641 2.555685 9.728875 37 H 9.168112 8.863947 7.648555 3.342811 7.712134 38 H 11.123630 10.551766 9.416095 4.077114 5.630121 39 H 13.394730 12.620829 11.567139 5.822465 3.490432 40 H 12.674794 11.249289 10.563891 4.854550 3.493547 41 H 10.215846 8.837193 8.122707 2.469032 5.650793 42 H 4.206321 2.497668 2.052073 4.776761 11.983382 43 H 3.977721 3.230548 2.077140 4.553783 11.815865 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198912 3.790870 2.563928 1.565752 0.000000 16 C 4.364041 3.993342 3.597126 2.567328 1.398682 17 C 4.871347 5.000258 4.741452 3.838953 2.400017 18 C 5.271933 5.757535 5.124111 4.369156 2.803414 19 C 5.101215 5.592140 4.448442 3.863201 2.424489 20 C 4.556878 4.673511 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430712 22 C 6.837572 5.518853 3.566694 2.569447 3.620313 23 C 8.818951 7.166544 5.623606 4.731698 5.848984 24 C 9.025869 7.599801 5.674849 4.793184 5.766256 25 C 10.390084 9.024765 6.994577 6.162937 7.041883 26 C 11.494214 9.988579 8.112313 7.296814 8.250545 27 C 12.761453 11.312110 9.348639 8.557112 9.447089 28 C 13.031122 11.756294 9.609892 8.841809 9.600671 29 C 12.074856 10.956568 8.693048 7.938499 8.590272 30 C 10.731419 9.586874 7.351865 6.564889 7.259512 31 C 14.405084 13.164211 10.982524 10.236557 10.954692 32 H 1.081754 3.133256 4.455785 5.288323 4.952326 33 H 3.149313 1.080255 2.849822 3.380483 4.185486 34 H 4.504936 3.762745 3.832825 2.794969 2.180322 35 H 6.066460 6.719258 6.199817 5.453710 3.888358 36 H 5.965335 5.259339 2.900490 2.194932 2.670826 37 H 9.641365 7.880645 6.534103 5.677287 6.811417 38 H 11.463645 9.820735 8.155000 7.343227 8.388803 39 H 13.626027 12.093786 10.227993 9.444004 10.378273 40 H 12.468611 11.499900 9.146875 8.432923 8.962369 41 H 10.031684 9.049535 6.719669 5.954907 6.524907 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548722 4.681710 4.983526 4.271321 2.998208 22 C 4.495457 5.664737 6.085901 5.485593 4.293216 23 C 6.438850 7.629030 8.228311 7.790231 6.663617 24 C 6.547416 7.629754 7.997766 7.392770 6.306889 25 C 7.852987 8.845796 9.093886 8.428757 7.421157 26 C 8.972158 10.000811 10.342816 9.747702 8.731977 27 C 10.198329 11.163879 11.414972 10.776239 9.817231 28 C 10.438574 11.303127 11.383498 10.651097 9.773441 29 C 9.500650 10.301490 10.266988 9.463061 8.626981 30 C 8.175117 9.033493 9.067089 8.281058 7.376191 31 C 11.798389 12.614848 12.633994 11.882327 11.057260 32 H 5.020362 5.269766 5.524383 5.424915 5.116101 33 H 4.322239 5.471966 6.375566 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901745 2.689969 37 H 7.296578 8.492549 9.170730 8.803581 7.692238 38 H 9.014671 10.111541 10.591799 10.085343 9.027086 39 H 11.078119 12.067601 12.379412 11.783571 10.813585 40 H 9.918186 10.621614 10.446742 9.578590 8.833486 41 H 7.512553 8.302999 8.222587 7.362570 6.496386 42 H 4.064635 5.021503 5.106629 4.184023 2.928900 43 H 4.461961 5.698957 6.165680 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027080 4.732501 3.021156 2.508768 1.401777 27 C 7.225627 5.990066 4.406329 3.778097 2.422070 28 C 7.419938 6.334709 5.220016 4.266712 2.795454 29 C 6.475101 5.551137 4.972692 3.758088 2.422512 30 C 5.108754 4.166633 3.797096 2.479163 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611788 7.819398 9.858807 10.021037 11.366025 33 H 4.656986 5.279390 6.613132 7.219610 8.664259 34 H 3.877218 4.599883 6.246637 6.585378 7.954992 35 H 6.017041 7.077217 9.166953 8.903316 9.937433 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489366 1.081626 2.239002 2.943574 38 H 6.211144 4.848582 2.715776 2.748127 2.167749 39 H 8.160863 6.878990 5.060032 4.654340 3.405621 40 H 6.955837 6.192717 5.918219 4.626091 3.406606 41 H 4.478471 3.777746 4.071568 2.669275 2.149754 42 H 2.697534 3.892487 6.097646 5.907296 7.101805 43 H 2.767992 3.482201 5.207498 5.381834 6.695875 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717476 2.450996 1.429935 2.452804 3.717620 32 H 12.501666 13.752751 13.974212 12.974342 11.644962 33 H 9.514055 10.865560 11.425763 10.736406 9.367838 34 H 8.958848 10.240335 10.621278 9.797045 8.451782 35 H 11.181947 12.207820 12.123110 10.990364 9.845701 36 H 6.256328 7.328391 7.316817 6.223669 4.924258 37 H 2.888164 4.222048 5.271230 5.309863 4.320244 38 H 1.084535 2.129349 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305654 9.456001 9.566086 8.546623 7.259615 43 H 7.705189 8.955475 9.314015 8.504245 7.179208 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844196 4.165237 0.000000 34 H 12.007910 5.233770 3.867785 0.000000 35 H 13.329861 6.172439 7.359956 4.264953 0.000000 36 H 8.634174 6.800816 5.437434 4.512069 5.830895 37 H 6.603198 10.696646 7.221305 6.995115 10.093853 38 H 4.578439 12.500680 9.242649 8.871738 11.459542 39 H 2.673391 14.636408 11.581272 11.051700 13.173296 40 H 2.675690 13.318134 11.366699 10.315151 11.111965 41 H 4.595869 10.899571 8.942434 7.903720 8.988063 42 H 10.889282 4.587791 3.832163 4.534714 6.144798 43 H 10.688475 5.132417 2.761049 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612740 2.215925 0.000000 39 H 8.329735 4.663692 2.451174 0.000000 40 H 6.546598 6.335160 4.961458 4.306653 0.000000 41 H 4.114624 4.804531 4.303424 4.960016 2.478637 42 H 2.676634 7.071672 8.478825 10.388823 8.884203 43 H 3.314598 6.036481 7.667633 9.777211 9.036050 41 42 43 41 H 0.000000 42 H 6.520814 0.000000 43 H 6.667918 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148742 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5119030661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000012 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2943 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2529 1384. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000221 0.000000002 -0.000000016 2 9 -0.000001264 -0.000000120 0.000000613 3 9 -0.000000538 -0.000000069 -0.000000285 4 8 -0.000000394 -0.000000062 -0.000000115 5 1 -0.000000461 -0.000000042 0.000000135 6 7 -0.000001222 -0.000000097 -0.000000668 7 7 -0.000001036 -0.000000093 -0.000000679 8 7 -0.000000792 -0.000000077 -0.000000567 9 7 0.000000437 0.000000108 0.000000027 10 7 0.000002101 0.000000199 0.000000515 11 6 -0.000001267 -0.000000082 -0.000000712 12 6 -0.000000936 -0.000000074 -0.000000625 13 6 -0.000000517 -0.000000037 -0.000000530 14 6 -0.000000373 -0.000000008 -0.000000178 15 6 -0.000000687 -0.000000001 -0.000000007 16 6 -0.000000880 -0.000000086 0.000000223 17 6 -0.000001075 -0.000000080 0.000000385 18 6 -0.000001019 0.000000002 0.000000434 19 6 -0.000000914 -0.000000434 0.000000149 20 6 -0.000000723 0.000000087 -0.000000033 21 6 -0.000000084 0.000000005 -0.000000175 22 6 0.000000151 0.000000003 0.000000043 23 6 0.000000575 0.000000042 0.000000196 24 6 0.000000650 -0.000000002 0.000000221 25 6 0.000000978 0.000000104 0.000000216 26 6 0.000001231 0.000000103 0.000000315 27 6 0.000001523 0.000000210 0.000000368 28 6 0.000001551 0.000000164 0.000000402 29 6 0.000001291 0.000000074 0.000000350 30 6 0.000001009 0.000000112 0.000000236 31 6 0.000001900 0.000000125 0.000000317 32 1 -0.000001505 -0.000000126 -0.000000765 33 1 -0.000000786 -0.000000060 -0.000000556 34 1 -0.000000867 -0.000000100 0.000000261 35 1 -0.000001246 -0.000000155 0.000000541 36 1 -0.000000085 0.000000024 -0.000000117 37 1 0.000000725 0.000000033 0.000000223 38 1 0.000001223 0.000000092 0.000000268 39 1 0.000001736 0.000000153 0.000000394 40 1 0.000001335 0.000000112 0.000000288 41 1 0.000000816 0.000000079 0.000000154 42 1 -0.000000463 -0.000000016 -0.000000614 43 1 -0.000000316 -0.000000012 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002101 RMS 0.000000638 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 0.000000032 Search for a local minimum. Step number 35 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 DE= 2.32D-11 DEPred=-1.87D-12 R=-1.24D+01 Trust test=-1.24D+01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 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 --- 0.00051 0.00303 0.00364 0.00601 0.00928 Eigenvalues --- 0.01186 0.01500 0.01526 0.01703 0.01786 Eigenvalues --- 0.01813 0.01867 0.01884 0.02024 0.02063 Eigenvalues --- 0.02064 0.02106 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02177 0.02200 0.02207 0.02230 Eigenvalues --- 0.02296 0.02395 0.02422 0.02476 0.02507 Eigenvalues --- 0.02541 0.03917 0.04636 0.04769 0.05488 Eigenvalues --- 0.05687 0.06308 0.06560 0.07167 0.07304 Eigenvalues --- 0.07799 0.08404 0.09405 0.11567 0.12703 Eigenvalues --- 0.15162 0.15719 0.15832 0.15922 0.15956 Eigenvalues --- 0.15990 0.16003 0.16005 0.16031 0.16095 Eigenvalues --- 0.16244 0.16478 0.18603 0.20905 0.22038 Eigenvalues --- 0.22675 0.22943 0.23202 0.23583 0.23784 Eigenvalues --- 0.23915 0.24190 0.24451 0.24744 0.24971 Eigenvalues --- 0.25082 0.25143 0.25487 0.25809 0.26289 Eigenvalues --- 0.27340 0.28342 0.31858 0.33206 0.34223 Eigenvalues --- 0.34415 0.34729 0.34963 0.35204 0.35317 Eigenvalues --- 0.35358 0.35385 0.35446 0.35535 0.35734 Eigenvalues --- 0.35822 0.35929 0.36341 0.36694 0.39325 Eigenvalues --- 0.39956 0.40972 0.41182 0.41813 0.42370 Eigenvalues --- 0.42974 0.43524 0.44703 0.45462 0.45507 Eigenvalues --- 0.46433 0.46541 0.46674 0.46858 0.48560 Eigenvalues --- 0.49133 0.50618 0.51491 0.51950 0.52175 Eigenvalues --- 0.53479 0.54148 0.54319 0.55606 0.57007 Eigenvalues --- 0.59873 0.66016 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.01624376D-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: 0.35899 0.64101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 -0.00000 0.00000 3.35055 R2 3.18681 0.00000 0.00000 -0.00000 0.00000 3.18681 R3 2.54605 -0.00000 -0.00000 0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 -0.00000 0.00000 -0.00000 2.59271 R5 1.82731 0.00000 0.00000 -0.00000 0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 -0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 -0.00000 2.72432 R13 2.53555 0.00000 -0.00000 0.00000 0.00000 2.53555 R14 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 -0.00000 0.00000 2.04422 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 -0.00000 0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 -0.00000 0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95884 0.00000 0.00000 -0.00000 0.00000 2.95884 R22 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R23 2.64313 0.00000 0.00000 -0.00000 0.00000 2.64313 R24 2.63824 -0.00000 -0.00000 0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 -0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 R27 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 -0.00000 -0.00000 0.00000 -0.00000 2.61274 R29 2.05943 -0.00000 -0.00000 0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 0.00000 -0.00000 2.58584 R31 2.61277 0.00000 0.00000 -0.00000 0.00000 2.61277 R32 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R33 2.65289 0.00000 -0.00000 0.00000 -0.00000 2.65289 R34 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 R35 2.78070 0.00000 -0.00000 0.00000 -0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 0.00000 -0.00000 0.00000 -0.00000 2.65027 R38 2.61938 0.00000 0.00000 -0.00000 0.00000 2.61938 R39 2.04947 0.00000 0.00000 -0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 -0.00000 0.00000 -0.00000 0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55408 0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90559 -0.00000 -0.00000 0.00000 -0.00000 1.90559 A3 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12929 D78 0.00208 0.00000 0.00000 -0.00000 0.00000 0.00208 D79 -3.08413 0.00000 0.00001 0.00000 0.00001 -3.08412 D80 0.05769 0.00000 0.00001 0.00000 0.00001 0.05770 D81 0.06825 0.00000 0.00001 0.00000 0.00001 0.06825 D82 -3.07313 0.00000 0.00001 0.00000 0.00001 -3.07312 D83 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D85 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D87 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 -0.00000 0.00000 -0.00000 3.14059 D91 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13584 -0.00000 -0.00000 -0.00000 -0.00000 3.13584 D94 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.859382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190750 5.351051 7.722669 2 9 0 -0.346963 7.425052 1.447970 3 9 0 2.943224 10.163500 4.810393 4 8 0 2.714673 5.927655 5.037732 5 1 0 1.767639 5.738997 4.987029 6 7 0 5.186637 6.077101 1.638955 7 7 0 4.918787 8.142613 2.524456 8 7 0 4.749108 7.192584 3.471854 9 7 0 1.876167 7.723250 8.748038 10 7 0 -0.092487 9.153334 15.952798 11 6 0 5.178827 7.423018 1.447832 12 6 0 4.908200 5.971387 2.925517 13 6 0 4.407262 7.546930 4.826821 14 6 0 2.904810 7.320188 5.131743 15 6 0 2.007762 8.102982 4.114827 16 6 0 1.191518 7.401586 3.221461 17 6 0 0.433252 8.113938 2.303507 18 6 0 0.411677 9.510680 2.289991 19 6 0 1.249567 10.194594 3.151267 20 6 0 2.041031 9.495560 4.021536 21 6 0 2.552380 7.841326 6.469246 22 6 0 2.197643 7.119383 7.593784 23 6 0 1.760635 5.499354 9.346526 24 6 0 1.637683 6.844248 9.729838 25 6 0 1.268970 7.317089 11.073612 26 6 0 1.079307 6.427044 12.139833 27 6 0 0.729062 6.894956 13.396697 28 6 0 0.563732 8.271210 13.604788 29 6 0 0.753192 9.170629 12.545660 30 6 0 1.102804 8.692190 11.293573 31 6 0 0.201920 8.757807 14.899790 32 1 0 5.376344 7.887503 0.491049 33 1 0 4.813726 5.059468 3.496857 34 1 0 1.170343 6.319012 3.182096 35 1 0 -0.304482 10.011234 1.638655 36 1 0 2.563664 8.918915 6.596467 37 1 0 1.608576 4.616556 9.952712 38 1 0 1.207490 5.359011 12.001667 39 1 0 0.584446 6.201373 14.217631 40 1 0 0.625172 10.235084 12.709396 41 1 0 1.250612 9.379876 10.468618 42 1 0 4.662630 8.595016 4.967417 43 1 0 4.987710 6.931718 5.518688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079077 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795685 4.949971 4.248095 0.000000 5 H 2.795219 4.454129 4.581423 0.966973 0.000000 6 N 6.820122 5.698612 5.638225 4.205309 4.797235 7 N 6.500494 5.422347 3.634879 4.010076 4.665980 8 N 5.292057 5.488177 3.725486 2.861982 3.646619 9 N 2.603396 7.636900 4.753787 4.206380 4.253731 10 N 9.349093 14.609646 11.592635 11.722791 11.634684 11 C 7.252257 5.525790 4.880060 4.603862 5.195965 12 C 5.548154 5.649162 4.998770 3.045476 3.763902 13 C 4.256847 5.833879 2.998352 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541270 3.621664 2.367412 2.466480 2.531170 16 C 5.046190 2.347924 3.636117 2.791293 2.492659 17 C 6.331640 1.347310 4.096967 4.178601 3.823902 18 C 7.069767 2.373685 3.631437 5.068722 4.830968 19 C 6.726325 3.622222 2.371105 4.889995 4.846728 20 C 5.558575 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813148 2.880460 2.395352 2.689345 22 C 1.773035 6.658790 4.191636 2.867218 2.980862 23 C 1.686388 8.398659 6.612812 4.433885 4.366084 24 C 2.562079 8.536129 6.076415 4.900604 4.871623 25 C 3.992969 9.760937 7.080473 6.360223 6.307578 26 C 4.680214 10.832646 8.435401 7.305043 7.218713 27 C 6.059271 12.008785 9.450424 8.645845 8.552041 28 C 6.765637 12.220213 9.305060 9.138559 9.062410 29 C 6.317990 11.287875 8.100395 8.410308 8.362901 30 C 5.009809 10.032117 6.898082 7.026829 6.995417 31 C 8.189780 13.528821 10.549249 10.563327 10.479863 32 H 8.299272 5.821152 5.454995 5.621193 6.152452 33 H 4.982220 6.035448 5.592432 2.744825 3.458470 34 H 4.753418 2.555922 4.535917 2.445711 1.987703 35 H 8.059698 2.593550 4.542104 6.111027 5.810105 36 H 3.759927 6.100033 2.209778 3.376403 3.651825 37 H 2.418987 9.167466 7.680711 5.205714 5.093445 38 H 4.390522 10.865790 8.821016 7.147822 7.047220 39 H 6.744464 12.861928 10.476565 9.427797 9.317605 40 H 7.153479 11.647363 8.232420 9.042920 9.008606 41 H 4.965433 9.367266 5.957728 6.599685 6.600844 42 H 4.921880 6.233085 2.332629 3.303679 4.066719 43 H 3.896027 6.728511 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940200 6.031046 0.000000 10 N 15.563369 14.368535 13.529950 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018150 15.529803 12 C 1.320585 2.207982 1.347263 6.794410 14.312292 13 C 3.595874 2.432566 1.441650 4.670490 12.108495 14 C 4.353340 3.395649 2.484542 3.781291 11.377146 15 C 4.509921 3.317366 2.959260 4.650609 12.068631 16 C 4.496617 3.863609 3.572510 5.578106 12.915271 17 C 5.213925 4.491065 4.565144 6.615635 13.698901 18 C 5.917226 4.715997 5.058031 6.859010 13.676775 19 C 5.894180 4.250493 4.621864 6.150124 12.913734 20 C 5.220862 3.514711 3.597156 5.050553 12.125347 21 C 5.777847 4.609992 3.772378 2.379937 9.932494 22 C 6.743918 5.843776 4.848262 1.341754 8.902515 23 C 8.454462 7.968775 6.805128 2.305916 7.773575 24 C 8.868257 8.023025 6.997476 1.339197 6.859344 25 C 10.290697 9.332241 8.361434 2.437611 5.388118 26 C 11.281004 10.494773 9.443905 3.717446 4.831610 27 C 12.600927 11.718194 10.712230 4.859213 3.508399 28 C 13.014090 11.906167 11.016223 5.060708 2.592666 29 C 12.172985 10.901080 10.110093 4.216386 3.510564 30 C 10.804075 9.579205 8.759203 2.831375 4.832158 31 C 14.418160 13.258061 12.398571 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580265 13.999326 34 H 4.309342 4.220052 3.695219 5.783579 13.142258 35 H 6.754983 5.617734 6.069941 7.780324 14.341396 36 H 6.287513 4.767654 4.185641 2.555685 9.728876 37 H 9.168111 8.863947 7.648554 3.342811 7.712133 38 H 11.123627 10.551763 9.416091 4.077113 5.630121 39 H 13.394727 12.620827 11.567136 5.822465 3.490432 40 H 12.674796 11.249292 10.563893 4.854550 3.493547 41 H 10.215849 8.837196 8.122711 2.469033 5.650793 42 H 4.206321 2.497668 2.052073 4.776761 11.983382 43 H 3.977721 3.230548 2.077140 4.553782 11.815864 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198913 3.790871 2.563928 1.565752 0.000000 16 C 4.364041 3.993342 3.597125 2.567328 1.398682 17 C 4.871348 5.000259 4.741452 3.838953 2.400017 18 C 5.271934 5.757536 5.124112 4.369156 2.803414 19 C 5.101216 5.592141 4.448442 3.863201 2.424489 20 C 4.556879 4.673512 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430713 22 C 6.837572 5.518853 3.566693 2.569447 3.620313 23 C 8.818951 7.166543 5.623605 4.731698 5.848985 24 C 9.025869 7.599800 5.674849 4.793184 5.766257 25 C 10.390084 9.024764 6.994577 6.162937 7.041884 26 C 11.494212 9.988576 8.112310 7.296814 8.250546 27 C 12.761451 11.312108 9.348637 8.557112 9.447090 28 C 13.031122 11.756293 9.609892 8.841809 9.600672 29 C 12.074858 10.956569 8.693050 7.938499 8.590272 30 C 10.731421 9.586875 7.351867 6.564889 7.259512 31 C 14.405084 13.164210 10.982524 10.236558 10.954693 32 H 1.081754 3.133256 4.455785 5.288323 4.952327 33 H 3.149313 1.080255 2.849822 3.380483 4.185487 34 H 4.504936 3.762746 3.832825 2.794969 2.180322 35 H 6.066462 6.719259 6.199817 5.453710 3.888358 36 H 5.965336 5.259339 2.900490 2.194932 2.670826 37 H 9.641364 7.880644 6.534102 5.677287 6.811418 38 H 11.463642 9.820731 8.154996 7.343226 8.388806 39 H 13.626024 12.093783 10.227990 9.444004 10.378275 40 H 12.468614 11.499902 9.146878 8.432924 8.962368 41 H 10.031688 9.049537 6.719673 5.954908 6.524906 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794492 2.390438 1.382604 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548722 4.681710 4.983526 4.271321 2.998208 22 C 4.495457 5.664737 6.085902 5.485593 4.293216 23 C 6.438851 7.629031 8.228312 7.790231 6.663618 24 C 6.547417 7.629755 7.997767 7.392770 6.306890 25 C 7.852988 8.845798 9.093888 8.428758 7.421158 26 C 8.972161 10.000815 10.342820 9.747704 8.731978 27 C 10.198332 11.163883 11.414976 10.776242 9.817232 28 C 10.438575 11.303129 11.383499 10.651098 9.773442 29 C 9.500649 10.301488 10.266987 9.463061 8.626981 30 C 8.175116 9.033491 9.067087 8.281057 7.376191 31 C 11.798390 12.614850 12.633996 11.882328 11.057261 32 H 5.020362 5.269767 5.524384 5.424916 5.116102 33 H 4.322239 5.471967 6.375567 6.260365 5.257570 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901745 2.689969 37 H 7.296579 8.492550 9.170731 8.803581 7.692239 38 H 9.014676 10.111547 10.591805 10.085347 9.027088 39 H 11.078123 12.067606 12.379417 11.783574 10.813587 40 H 9.918184 10.621611 10.446739 9.578588 8.833486 41 H 7.512550 8.302994 8.222583 7.362567 6.496384 42 H 4.064634 5.021503 5.106629 4.184023 2.928900 43 H 4.461961 5.698958 6.165680 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027080 4.732501 3.021156 2.508768 1.401777 27 C 7.225627 5.990066 4.406329 3.778097 2.422070 28 C 7.419938 6.334709 5.220016 4.266712 2.795454 29 C 6.475101 5.551138 4.972692 3.758088 2.422512 30 C 5.108754 4.166633 3.797096 2.479163 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611788 7.819399 9.858807 10.021037 11.366025 33 H 4.656986 5.279389 6.613130 7.219608 8.664258 34 H 3.877218 4.599884 6.246638 6.585378 7.954993 35 H 6.017041 7.077217 9.166955 8.903318 9.937434 36 H 1.085132 2.089720 4.461063 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943574 38 H 6.211143 4.848582 2.715776 2.748127 2.167749 39 H 8.160863 6.878989 5.060032 4.654340 3.405621 40 H 6.955838 6.192717 5.918219 4.626091 3.406605 41 H 4.478472 3.777746 4.071568 2.669275 2.149754 42 H 2.697534 3.892487 6.097646 5.907296 7.101805 43 H 2.767992 3.482200 5.207497 5.381832 6.695873 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501665 13.752750 13.974213 12.974344 11.644964 33 H 9.514052 10.865557 11.425761 10.736407 9.367838 34 H 8.958851 10.240338 10.621279 9.797044 8.451781 35 H 11.181951 12.207824 12.123112 10.990362 9.845699 36 H 6.256328 7.328390 7.316818 6.223670 4.924259 37 H 2.888164 4.222047 5.271229 5.309863 4.320243 38 H 1.084535 2.129349 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305652 9.455999 9.566086 8.546625 7.259618 43 H 7.705185 8.955471 9.314014 8.504247 7.179210 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844195 4.165237 0.000000 34 H 12.007911 5.233769 3.867786 0.000000 35 H 13.329863 6.172441 7.359957 4.264953 0.000000 36 H 8.634174 6.800817 5.437434 4.512069 5.830895 37 H 6.603198 10.696645 7.221303 6.995116 10.093854 38 H 4.578439 12.500677 9.242644 8.871743 11.459549 39 H 2.673391 14.636406 11.581268 11.051704 13.173302 40 H 2.675690 13.318137 11.366700 10.315148 11.111961 41 H 4.595869 10.899574 8.942436 7.903716 8.988058 42 H 10.889282 4.587791 3.832163 4.534714 6.144798 43 H 10.688473 5.132417 2.761049 4.517450 7.248819 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612739 2.215926 0.000000 39 H 8.329735 4.663692 2.451174 0.000000 40 H 6.546599 6.335160 4.961458 4.306652 0.000000 41 H 4.114626 4.804530 4.303424 4.960016 2.478637 42 H 2.676634 7.071672 8.478820 10.388819 8.884207 43 H 3.314597 6.036480 7.667626 9.777206 9.036053 41 42 43 41 H 0.000000 42 H 6.520819 0.000000 43 H 6.667922 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148742 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118422218 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000007 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1805. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1786 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2843 2598. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 0.000000018 0.000000057 2 9 -0.000001279 -0.000000144 0.000000589 3 9 -0.000000513 -0.000000038 -0.000000245 4 8 -0.000000426 -0.000000048 -0.000000099 5 1 -0.000000438 -0.000000045 0.000000132 6 7 -0.000001225 -0.000000109 -0.000000657 7 7 -0.000001024 -0.000000069 -0.000000674 8 7 -0.000000800 -0.000000084 -0.000000593 9 7 0.000000435 0.000000010 0.000000056 10 7 0.000002109 0.000000190 0.000000493 11 6 -0.000001280 -0.000000085 -0.000000697 12 6 -0.000000930 -0.000000081 -0.000000620 13 6 -0.000000499 -0.000000031 -0.000000510 14 6 -0.000000415 -0.000000021 -0.000000141 15 6 -0.000000647 -0.000000082 0.000000032 16 6 -0.000000863 -0.000000077 0.000000231 17 6 -0.000001089 -0.000000138 0.000000397 18 6 -0.000001117 -0.000000181 0.000000339 19 6 -0.000000890 0.000000034 0.000000165 20 6 -0.000000671 -0.000000121 0.000000010 21 6 -0.000000111 -0.000000019 -0.000000091 22 6 0.000000163 0.000000042 0.000000007 23 6 0.000000588 0.000000059 0.000000129 24 6 0.000000662 0.000000077 0.000000139 25 6 0.000000981 0.000000085 0.000000212 26 6 0.000001238 0.000000115 0.000000275 27 6 0.000001529 0.000000140 0.000000346 28 6 0.000001564 0.000000146 0.000000360 29 6 0.000001308 0.000000113 0.000000293 30 6 0.000001017 0.000000089 0.000000222 31 6 0.000001863 0.000000171 0.000000438 32 1 -0.000001506 -0.000000123 -0.000000765 33 1 -0.000000784 -0.000000053 -0.000000565 34 1 -0.000000867 -0.000000094 0.000000260 35 1 -0.000001258 -0.000000127 0.000000518 36 1 -0.000000082 -0.000000014 -0.000000125 37 1 0.000000736 0.000000070 0.000000197 38 1 0.000001206 0.000000109 0.000000273 39 1 0.000001719 0.000000152 0.000000402 40 1 0.000001345 0.000000122 0.000000301 41 1 0.000000826 0.000000074 0.000000174 42 1 -0.000000464 -0.000000024 -0.000000617 43 1 -0.000000317 -0.000000005 -0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000009 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= -1.64D-11 DEPred=-1.86D-12 R= 8.80D+00 Trust test= 8.80D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 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 --- 0.00047 0.00311 0.00366 0.00627 0.00929 Eigenvalues --- 0.01190 0.01503 0.01526 0.01703 0.01786 Eigenvalues --- 0.01812 0.01839 0.01885 0.02022 0.02063 Eigenvalues --- 0.02064 0.02116 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02175 0.02200 0.02206 0.02219 Eigenvalues --- 0.02297 0.02396 0.02426 0.02476 0.02508 Eigenvalues --- 0.02539 0.03907 0.04644 0.04770 0.05482 Eigenvalues --- 0.05715 0.06276 0.06569 0.07217 0.07325 Eigenvalues --- 0.07793 0.08404 0.09415 0.11798 0.12705 Eigenvalues --- 0.15146 0.15708 0.15853 0.15917 0.15958 Eigenvalues --- 0.15991 0.16003 0.16005 0.16033 0.16093 Eigenvalues --- 0.16248 0.16492 0.18624 0.20830 0.22037 Eigenvalues --- 0.22681 0.22954 0.23218 0.23580 0.23784 Eigenvalues --- 0.23935 0.24212 0.24462 0.24753 0.24963 Eigenvalues --- 0.25080 0.25150 0.25484 0.25808 0.26294 Eigenvalues --- 0.27338 0.28365 0.31845 0.33244 0.34266 Eigenvalues --- 0.34416 0.34735 0.34962 0.35204 0.35317 Eigenvalues --- 0.35356 0.35378 0.35445 0.35537 0.35739 Eigenvalues --- 0.35825 0.35930 0.36337 0.36686 0.39349 Eigenvalues --- 0.39979 0.40619 0.41178 0.41746 0.42372 Eigenvalues --- 0.43029 0.43613 0.44697 0.45482 0.45523 Eigenvalues --- 0.46462 0.46474 0.46679 0.46876 0.48556 Eigenvalues --- 0.49090 0.50429 0.51410 0.51873 0.52150 Eigenvalues --- 0.53542 0.54130 0.54306 0.55684 0.57033 Eigenvalues --- 0.59885 0.66077 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.09931504D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.65785903D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59271 -0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 -0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 -0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 -0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61277 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 -0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 -0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 0.00000 0.00000 0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 0.00000 0.00000 -0.00000 -0.00000 2.70218 R44 2.61770 0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 0.00000 0.00000 0.00000 1.91544 A6 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 0.00000 0.00000 0.00000 0.00000 1.95837 A9 2.01078 -0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 0.00000 0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 -0.00000 0.00000 0.00000 0.00000 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 -0.00000 0.00000 0.00000 0.00000 1.83628 A22 1.95365 -0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 0.00000 0.00000 0.00000 0.00000 1.95710 A24 1.93317 0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 -0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 0.00000 0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A28 2.12755 0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06171 0.00000 0.00000 0.00000 0.00000 2.06171 A30 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 -0.00000 0.00000 0.00000 0.00000 2.13608 A32 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07052 0.00000 0.00000 0.00000 0.00000 2.07053 A37 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 A38 2.14522 -0.00000 0.00000 -0.00000 -0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 -0.00000 0.00000 -0.00000 -0.00000 2.05201 A41 2.09129 -0.00000 0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A43 2.23073 0.00000 0.00000 0.00000 0.00000 2.23073 A44 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 A45 2.01069 -0.00000 0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 -0.00000 -0.00000 1.96644 A47 2.19062 -0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 0.00000 0.00000 0.00000 0.00000 1.94927 A50 2.09872 -0.00000 0.00000 -0.00000 -0.00000 2.09872 A51 2.23517 -0.00000 0.00000 0.00000 0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A53 2.09810 0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18846 -0.00000 0.00000 0.00000 0.00000 2.18846 A55 2.12290 -0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08057 0.00000 0.00000 -0.00000 -0.00000 2.08057 A57 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 0.00000 0.00000 0.00000 0.00000 2.10545 A59 2.10876 -0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 -0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 -0.00000 0.00000 -0.00000 -0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 -0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08185 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13553 0.00000 0.00000 0.00000 0.00000 3.13553 D5 -2.88480 0.00000 0.00000 0.00000 0.00000 -2.88480 D6 -0.78400 0.00000 0.00000 0.00000 0.00000 -0.78400 D7 1.29162 0.00000 0.00000 0.00000 0.00000 1.29162 D8 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D9 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 0.00000 0.00000 0.00000 3.13843 D12 -0.00373 -0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 -0.00000 0.00000 0.00000 0.00000 -3.11378 D14 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D15 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 0.00000 -0.00000 -0.00000 3.11225 D19 -0.03070 0.00000 0.00000 -0.00000 -0.00000 -0.03070 D20 1.78292 0.00000 0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41031 0.00000 0.00000 0.00000 0.00000 -2.41031 D23 -1.32036 0.00000 0.00000 0.00000 0.00000 -1.32036 D24 2.84641 0.00000 0.00000 0.00000 0.00000 2.84641 D25 0.76959 0.00000 0.00000 0.00000 0.00000 0.76959 D26 0.01009 -0.00000 0.00000 -0.00000 -0.00000 0.01009 D27 -3.08039 -0.00000 0.00000 -0.00000 -0.00000 -3.08039 D28 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D30 1.13978 -0.00000 0.00000 -0.00000 -0.00000 1.13978 D31 -0.97447 0.00000 0.00000 -0.00000 -0.00000 -0.97447 D32 -3.02316 0.00000 0.00000 0.00000 0.00000 -3.02316 D33 -3.05173 -0.00000 0.00000 -0.00000 -0.00000 -3.05173 D34 1.11720 0.00000 0.00000 -0.00000 -0.00000 1.11720 D35 -0.93149 -0.00000 0.00000 0.00000 0.00000 -0.93149 D36 -0.96409 -0.00000 0.00000 -0.00000 -0.00000 -0.96409 D37 -3.07834 0.00000 0.00000 -0.00000 -0.00000 -3.07834 D38 1.15615 0.00000 0.00000 0.00000 0.00000 1.15615 D39 -0.04414 0.00000 0.00000 0.00000 0.00000 -0.04414 D40 -3.12998 0.00000 0.00000 0.00000 0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 0.00000 0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 -0.00000 0.00000 0.00000 0.00000 -2.18247 D44 1.01488 -0.00000 0.00000 0.00000 0.00000 1.01488 D45 0.10821 -0.00000 0.00000 -0.00000 -0.00000 0.10821 D46 -3.02646 -0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93953 -0.00000 0.00000 -0.00000 -0.00000 -1.93953 D48 1.20899 -0.00000 0.00000 -0.00000 -0.00000 1.20899 D49 2.24434 -0.00000 0.00000 -0.00000 -0.00000 2.24434 D50 -0.89033 -0.00000 0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02938 -0.00000 0.00000 -0.00000 -0.00000 -0.02938 D53 -0.02218 0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 0.00000 0.00000 -0.00000 -0.00000 0.05641 D56 -3.12507 0.00000 0.00000 -0.00000 -0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 -0.00000 0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 -0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 -0.00000 0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 -0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 0.00000 0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 0.00000 0.00000 -3.12045 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12929 -0.00000 0.00000 -0.00000 -0.00000 -3.12929 D78 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D79 -3.08412 -0.00000 0.00000 -0.00002 -0.00002 -3.08414 D80 0.05770 -0.00000 0.00000 -0.00002 -0.00002 0.05768 D81 0.06825 -0.00000 0.00000 -0.00002 -0.00002 0.06824 D82 -3.07312 -0.00000 0.00000 -0.00002 -0.00002 -3.07314 D83 -3.13892 0.00000 0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 -0.00000 0.00000 -0.00000 -0.00000 0.00766 D85 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 -0.00000 0.00000 -0.00000 -0.00000 -3.13415 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13585 D94 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D106 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.969859D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190757 5.351051 7.722671 2 9 0 -0.346966 7.425043 1.447974 3 9 0 2.943219 10.163501 4.810392 4 8 0 2.714679 5.927654 5.037733 5 1 0 1.767646 5.738994 4.987030 6 7 0 5.186638 6.077106 1.638953 7 7 0 4.918785 8.142618 2.524454 8 7 0 4.749109 7.192589 3.471852 9 7 0 1.876169 7.723249 8.748039 10 7 0 -0.092490 9.153336 15.952796 11 6 0 5.178825 7.423023 1.447829 12 6 0 4.908203 5.971392 2.925516 13 6 0 4.407263 7.546934 4.826819 14 6 0 2.904813 7.320188 5.131743 15 6 0 2.007761 8.102980 4.114828 16 6 0 1.191518 7.401582 3.221464 17 6 0 0.433249 8.113931 2.303510 18 6 0 0.411670 9.510673 2.289994 19 6 0 1.249560 10.194590 3.151268 20 6 0 2.041026 9.495558 4.021537 21 6 0 2.552383 7.841326 6.469247 22 6 0 2.197646 7.119382 7.593785 23 6 0 1.760640 5.499353 9.346527 24 6 0 1.637685 6.844247 9.729839 25 6 0 1.268971 7.317089 11.073612 26 6 0 1.079287 6.427043 12.139828 27 6 0 0.729041 6.894955 13.396692 28 6 0 0.563730 8.271211 13.604787 29 6 0 0.753211 9.170631 12.545664 30 6 0 1.102824 8.692191 11.293577 31 6 0 0.201918 8.757808 14.899789 32 1 0 5.376341 7.887508 0.491047 33 1 0 4.813730 5.059473 3.496855 34 1 0 1.170345 6.319008 3.182099 35 1 0 -0.304491 10.011225 1.638658 36 1 0 2.563665 8.918915 6.596467 37 1 0 1.608584 4.616556 9.952713 38 1 0 1.207452 5.359008 12.001659 39 1 0 0.584408 6.201371 14.217622 40 1 0 0.625207 10.235087 12.709403 41 1 0 1.250648 9.379878 10.468626 42 1 0 4.662629 8.595020 4.967415 43 1 0 4.987714 6.931724 5.518686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079074 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795686 4.949971 4.248095 0.000000 5 H 2.795219 4.454128 4.581423 0.966973 0.000000 6 N 6.820123 5.698612 5.638224 4.205308 4.797233 7 N 6.500495 5.422348 3.634878 4.010076 4.665980 8 N 5.292058 5.488178 3.725486 2.861982 3.646618 9 N 2.603396 7.636897 4.753786 4.206380 4.253731 10 N 9.349094 14.609641 11.592633 11.722791 11.634684 11 C 7.252258 5.525791 4.880059 4.603862 5.195964 12 C 5.548156 5.649162 4.998770 3.045475 3.763901 13 C 4.256849 5.833879 2.998352 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541269 3.621663 2.367412 2.466480 2.531170 16 C 5.046188 2.347924 3.636117 2.791293 2.492659 17 C 6.331638 1.347310 4.096967 4.178601 3.823902 18 C 7.069766 2.373685 3.631437 5.068722 4.830967 19 C 6.726324 3.622222 2.371105 4.889996 4.846728 20 C 5.558574 4.075876 1.372003 3.770464 3.888275 21 C 2.811283 5.813148 2.880460 2.395352 2.689345 22 C 1.773035 6.658789 4.191636 2.867218 2.980863 23 C 1.686388 8.398656 6.612812 4.433885 4.366084 24 C 2.562079 8.536126 6.076415 4.900604 4.871623 25 C 3.992969 9.760933 7.080473 6.360223 6.307578 26 C 4.680214 10.832633 8.435401 7.305043 7.218710 27 C 6.059271 12.008773 9.450424 8.645845 8.552038 28 C 6.765637 12.220207 9.305059 9.138559 9.062410 29 C 6.317990 11.287878 8.100393 8.410308 8.362904 30 C 5.009809 10.032121 6.898079 7.026830 6.995420 31 C 8.189780 13.528815 10.549248 10.563328 10.479863 32 H 8.299273 5.821153 5.454994 5.621194 6.152451 33 H 4.982221 6.035447 5.592432 2.744824 3.458468 34 H 4.753417 2.555922 4.535918 2.445711 1.987702 35 H 8.059696 2.593550 4.542104 6.111027 5.810104 36 H 3.759927 6.100033 2.209778 3.376403 3.651826 37 H 2.418987 9.167462 7.680711 5.205714 5.093444 38 H 4.390523 10.865771 8.821018 7.147822 7.047214 39 H 6.744464 12.861910 10.476566 9.427797 9.317600 40 H 7.153479 11.647371 8.232417 9.042920 9.008611 41 H 4.965433 9.367278 5.957724 6.599685 6.600850 42 H 4.921882 6.233085 2.332628 3.303679 4.066718 43 H 3.896030 6.728511 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940201 6.031047 0.000000 10 N 15.563370 14.368535 13.529951 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018150 15.529804 12 C 1.320585 2.207982 1.347263 6.794410 14.312293 13 C 3.595874 2.432566 1.441650 4.670491 12.108496 14 C 4.353339 3.395649 2.484542 3.781291 11.377146 15 C 4.509920 3.317367 2.959260 4.650608 12.068628 16 C 4.496617 3.863610 3.572510 5.578104 12.915268 17 C 5.213924 4.491066 4.565144 6.615633 13.698897 18 C 5.917225 4.715998 5.058031 6.859008 13.676770 19 C 5.894179 4.250493 4.621863 6.150122 12.913731 20 C 5.220861 3.514712 3.597156 5.050552 12.125344 21 C 5.777847 4.609992 3.772379 2.379937 9.932494 22 C 6.743918 5.843776 4.848262 1.341754 8.902514 23 C 8.454464 7.968777 6.805130 2.305916 7.773575 24 C 8.868258 8.023026 6.997478 1.339197 6.859344 25 C 10.290698 9.332242 8.361436 2.437611 5.388118 26 C 11.281009 10.494778 9.443911 3.717446 4.831610 27 C 12.600931 11.718198 10.712235 4.859213 3.508399 28 C 13.014091 11.906168 11.016224 5.060708 2.592666 29 C 12.172983 10.901077 10.110090 4.216386 3.510564 30 C 10.804072 9.579202 8.759200 2.831374 4.832158 31 C 14.418161 13.258062 12.398572 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580266 13.999328 34 H 4.309342 4.220054 3.695220 5.783577 13.142255 35 H 6.754983 5.617735 6.069941 7.780322 14.341390 36 H 6.287513 4.767654 4.185641 2.555685 9.728875 37 H 9.168112 8.863948 7.648555 3.342811 7.712135 38 H 11.123635 10.551772 9.416101 4.077115 5.630121 39 H 13.394733 12.620834 11.567144 5.822465 3.490432 40 H 12.674791 11.249286 10.563887 4.854549 3.493547 41 H 10.215843 8.837189 8.122703 2.469032 5.650793 42 H 4.206321 2.497667 2.052072 4.776762 11.983383 43 H 3.977722 3.230547 2.077140 4.553783 11.815866 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198913 3.790870 2.563928 1.565752 0.000000 16 C 4.364042 3.993342 3.597126 2.567328 1.398682 17 C 4.871349 5.000258 4.741452 3.838953 2.400017 18 C 5.271934 5.757535 5.124111 4.369156 2.803414 19 C 5.101216 5.592140 4.448442 3.863202 2.424489 20 C 4.556879 4.673511 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430712 22 C 6.837572 5.518853 3.566694 2.569447 3.620312 23 C 8.818952 7.166544 5.623607 4.731698 5.848984 24 C 9.025870 7.599801 5.674851 4.793184 5.766256 25 C 10.390085 9.024765 6.994579 6.162937 7.041882 26 C 11.494217 9.988582 8.112317 7.296815 8.250543 27 C 12.761456 11.312113 9.348643 8.557113 9.447086 28 C 13.031123 11.756294 9.609893 8.841809 9.600670 29 C 12.074855 10.956566 8.693046 7.938498 8.590272 30 C 10.731418 9.586872 7.351863 6.564888 7.259512 31 C 14.405085 13.164211 10.982525 10.236557 10.954690 32 H 1.081754 3.133256 4.455785 5.288323 4.952327 33 H 3.149313 1.080255 2.849822 3.380482 4.185486 34 H 4.504936 3.762745 3.832825 2.794969 2.180322 35 H 6.066462 6.719258 6.199817 5.453710 3.888358 36 H 5.965336 5.259338 2.900490 2.194932 2.670826 37 H 9.641366 7.880645 6.534104 5.677287 6.811417 38 H 11.463650 9.820741 8.155007 7.343228 8.388801 39 H 13.626031 12.093790 10.227998 9.444005 10.378270 40 H 12.468608 11.499896 9.146871 8.432922 8.962369 41 H 10.031681 9.049531 6.719664 5.954906 6.524909 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548721 4.681709 4.983526 4.271320 2.998208 22 C 4.495456 5.664736 6.085901 5.485592 4.293215 23 C 6.438849 7.629028 8.228309 7.790230 6.663617 24 C 6.547414 7.629752 7.997764 7.392768 6.306888 25 C 7.852985 8.845794 9.093884 8.428756 7.421156 26 C 8.972154 10.000805 10.342810 9.747698 8.731975 27 C 10.198324 11.163873 11.414966 10.776235 9.817228 28 C 10.438572 11.303125 11.383495 10.651095 9.773440 29 C 9.500650 10.301490 10.266989 9.463061 8.626981 30 C 8.175118 9.033494 9.067090 8.281059 7.376191 31 C 11.798387 12.614845 12.633991 11.882324 11.057258 32 H 5.020363 5.269768 5.524385 5.424916 5.116102 33 H 4.322238 5.471966 6.375566 6.260364 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901745 2.689970 37 H 7.296577 8.492547 9.170729 8.803580 7.692238 38 H 9.014665 10.111532 10.591791 10.085338 9.027084 39 H 11.078113 12.067593 12.379404 11.783566 10.813582 40 H 9.918188 10.621617 10.446745 9.578591 8.833486 41 H 7.512557 8.303004 8.222592 7.362573 6.496387 42 H 4.064634 5.021503 5.106628 4.184023 2.928899 43 H 4.461961 5.698958 6.165680 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027081 4.732502 3.021156 2.508768 1.401777 27 C 7.225627 5.990067 4.406329 3.778097 2.422070 28 C 7.419938 6.334709 5.220016 4.266712 2.795454 29 C 6.475100 5.551137 4.972693 3.758088 2.422512 30 C 5.108753 4.166633 3.797096 2.479163 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611788 7.819399 9.858808 10.021038 11.366026 33 H 4.656985 5.279390 6.613132 7.219610 8.664260 34 H 3.877218 4.599883 6.246635 6.585376 7.954990 35 H 6.017041 7.077216 9.166951 8.903314 9.937430 36 H 1.085132 2.089720 4.461062 3.870362 4.928174 37 H 4.839880 3.489366 1.081626 2.239002 2.943575 38 H 6.211145 4.848583 2.715776 2.748127 2.167749 39 H 8.160864 6.878990 5.060032 4.654340 3.405621 40 H 6.955836 6.192717 5.918220 4.626091 3.406606 41 H 4.478470 3.777745 4.071569 2.669275 2.149754 42 H 2.697535 3.892488 6.097648 5.907298 7.101807 43 H 2.767992 3.482202 5.207500 5.381835 6.695876 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501669 13.752753 13.974213 12.974341 11.644961 33 H 9.514058 10.865563 11.425763 10.736404 9.367836 34 H 8.958843 10.240331 10.621276 9.797046 8.451783 35 H 11.181940 12.207813 12.123107 10.990365 9.845702 36 H 6.256329 7.328391 7.316817 6.223668 4.924256 37 H 2.888164 4.222048 5.271230 5.309864 4.320245 38 H 1.084535 2.129349 3.386048 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411690 2.159237 1.084557 2.147839 41 H 3.397281 3.875627 3.396544 2.146000 1.084117 42 H 8.305659 9.456006 9.566087 8.546621 7.259613 43 H 7.705195 8.955480 9.314016 8.504243 7.179205 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844197 4.165237 0.000000 34 H 12.007908 5.233771 3.867784 0.000000 35 H 13.329857 6.172441 7.359955 4.264953 0.000000 36 H 8.634173 6.800816 5.437434 4.512069 5.830895 37 H 6.603199 10.696647 7.221305 6.995113 10.093851 38 H 4.578438 12.500685 9.242654 8.871731 11.459533 39 H 2.673391 14.636412 11.581276 11.051694 13.173286 40 H 2.675690 13.318132 11.366695 10.315153 11.111969 41 H 4.595869 10.899568 8.942430 7.903724 8.988069 42 H 10.889283 4.587791 3.832163 4.534714 6.144797 43 H 10.688476 5.132417 2.761050 4.517451 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612741 2.215924 0.000000 39 H 8.329736 4.663692 2.451174 0.000000 40 H 6.546596 6.335162 4.961458 4.306652 0.000000 41 H 4.114622 4.804532 4.303424 4.960016 2.478637 42 H 2.676634 7.071674 8.478833 10.388829 8.884198 43 H 3.314597 6.036483 7.667643 9.777219 9.036044 41 42 43 41 H 0.000000 42 H 6.520808 0.000000 43 H 6.667910 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148741 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118817757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000017 -0.000010 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 768 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2155 432. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 2 cycles NFock= 2 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 0.000000216 -0.000000013 -0.000000030 2 9 -0.000001255 -0.000000115 0.000000613 3 9 -0.000000505 -0.000000050 -0.000000244 4 8 -0.000000393 -0.000000051 -0.000000093 5 1 -0.000000468 -0.000000045 0.000000144 6 7 -0.000001203 -0.000000104 -0.000000690 7 7 -0.000001034 -0.000000108 -0.000000664 8 7 -0.000000794 -0.000000055 -0.000000596 9 7 0.000000436 0.000000117 0.000000037 10 7 0.000002117 0.000000182 0.000000470 11 6 -0.000001286 -0.000000073 -0.000000696 12 6 -0.000000943 -0.000000057 -0.000000607 13 6 -0.000000516 -0.000000045 -0.000000529 14 6 -0.000000376 0.000000016 -0.000000247 15 6 -0.000000699 -0.000000060 0.000000011 16 6 -0.000000871 -0.000000070 0.000000224 17 6 -0.000001057 -0.000000043 0.000000399 18 6 -0.000001001 0.000000031 0.000000468 19 6 -0.000000950 -0.000000515 0.000000110 20 6 -0.000000761 0.000000096 -0.000000092 21 6 -0.000000080 -0.000000013 -0.000000198 22 6 0.000000142 0.000000003 0.000000095 23 6 0.000000578 0.000000037 0.000000191 24 6 0.000000647 0.000000017 0.000000214 25 6 0.000000977 0.000000114 0.000000222 26 6 0.000001241 0.000000106 0.000000265 27 6 0.000001540 0.000000094 0.000000353 28 6 0.000001580 0.000000115 0.000000314 29 6 0.000001307 0.000000157 0.000000252 30 6 0.000001026 0.000000066 0.000000193 31 6 0.000001822 0.000000221 0.000000570 32 1 -0.000001503 -0.000000129 -0.000000763 33 1 -0.000000788 -0.000000068 -0.000000552 34 1 -0.000000868 -0.000000091 0.000000268 35 1 -0.000001238 -0.000000167 0.000000547 36 1 -0.000000086 0.000000042 -0.000000114 37 1 0.000000726 0.000000030 0.000000219 38 1 0.000001235 0.000000101 0.000000277 39 1 0.000001743 0.000000155 0.000000423 40 1 0.000001312 0.000000134 0.000000306 41 1 0.000000797 0.000000078 0.000000161 42 1 -0.000000461 -0.000000021 -0.000000607 43 1 -0.000000305 -0.000000021 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002117 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000042 Search for a local minimum. Step number 37 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 37 Trust test= 0.00D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00061 0.00298 0.00367 0.00600 0.00906 Eigenvalues --- 0.01186 0.01498 0.01526 0.01701 0.01786 Eigenvalues --- 0.01813 0.01858 0.01888 0.02023 0.02063 Eigenvalues --- 0.02064 0.02093 0.02127 0.02133 0.02168 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02230 Eigenvalues --- 0.02295 0.02396 0.02425 0.02477 0.02507 Eigenvalues --- 0.02543 0.03915 0.04639 0.04769 0.05476 Eigenvalues --- 0.05653 0.06302 0.06564 0.07104 0.07296 Eigenvalues --- 0.07783 0.08404 0.09403 0.11529 0.12669 Eigenvalues --- 0.15083 0.15715 0.15820 0.15914 0.15958 Eigenvalues --- 0.15991 0.16003 0.16005 0.16033 0.16089 Eigenvalues --- 0.16240 0.16489 0.18593 0.20857 0.22036 Eigenvalues --- 0.22674 0.22929 0.23162 0.23580 0.23786 Eigenvalues --- 0.23914 0.24191 0.24472 0.24745 0.24970 Eigenvalues --- 0.25080 0.25154 0.25484 0.25807 0.26287 Eigenvalues --- 0.27326 0.28381 0.31808 0.33249 0.34210 Eigenvalues --- 0.34409 0.34736 0.34964 0.35204 0.35318 Eigenvalues --- 0.35355 0.35379 0.35445 0.35537 0.35734 Eigenvalues --- 0.35825 0.35931 0.36342 0.36704 0.39350 Eigenvalues --- 0.39993 0.40825 0.41247 0.41755 0.42372 Eigenvalues --- 0.42967 0.43526 0.44700 0.45456 0.45504 Eigenvalues --- 0.46430 0.46515 0.46674 0.46864 0.48545 Eigenvalues --- 0.49153 0.50498 0.51442 0.51909 0.52170 Eigenvalues --- 0.53408 0.54152 0.54325 0.55645 0.57037 Eigenvalues --- 0.59856 0.66049 1.26366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.56491470D-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: 0.07500 0.92500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 -0.00000 0.00000 3.35055 R2 3.18681 0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 -0.00000 0.00000 -0.00000 2.54605 R4 2.59271 0.00000 -0.00000 0.00000 0.00000 2.59271 R5 1.82731 0.00000 0.00000 -0.00000 0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55561 -0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 -0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 0.00000 0.00000 -0.00000 0.00000 2.53555 R14 2.53072 0.00000 0.00000 -0.00000 0.00000 2.53072 R15 2.19724 -0.00000 -0.00000 0.00000 -0.00000 2.19724 R16 2.04422 0.00000 -0.00000 0.00000 0.00000 2.04422 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R21 2.95884 -0.00000 -0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 0.00000 0.00000 -0.00000 0.00000 2.79316 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 0.00000 2.63824 R25 2.62192 -0.00000 0.00000 -0.00000 0.00000 2.62192 R26 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 -0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 -0.00000 -0.00000 0.00000 -0.00000 2.61274 R29 2.05943 -0.00000 -0.00000 0.00000 -0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 0.00000 -0.00000 2.58584 R31 2.61277 0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.78545 A5 1.91544 -0.00000 -0.00000 0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 -0.00000 0.00000 2.11240 A7 2.25483 -0.00000 -0.00000 0.00000 -0.00000 2.25483 A8 1.95837 0.00000 -0.00000 0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 -0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 -0.00000 0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 -0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 0.00000 1.95935 A16 1.87823 0.00000 0.00000 -0.00000 0.00000 1.87823 A17 1.90789 0.00000 -0.00000 0.00000 -0.00000 1.90789 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.88391 -0.00000 -0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 -0.00000 0.00000 -0.00000 1.91335 A21 1.83628 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 -0.00000 -0.00000 -0.00000 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0.07132 D59 3.14005 -0.00000 -0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 0.00000 -0.00000 -0.05610 D61 0.05698 0.00000 -0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 0.00000 -0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 -0.00000 0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 -0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 -0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 0.00000 0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 0.00000 0.00000 3.04366 D69 3.06011 -0.00000 -0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 0.00000 -0.00000 -0.04072 D71 0.07909 0.00000 -0.00000 -0.00000 -0.00000 0.07909 D72 -3.12045 0.00000 -0.00000 -0.00000 -0.00000 -3.12046 D73 -3.06932 0.00000 -0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 -0.00000 -0.00000 -0.00000 0.01432 D75 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D76 3.13590 -0.00000 -0.00000 0.00000 -0.00000 3.13590 D77 -3.12929 0.00000 0.00000 -0.00000 0.00000 -3.12929 D78 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D79 -3.08414 0.00000 0.00002 0.00000 0.00002 -3.08412 D80 0.05768 0.00000 0.00002 -0.00000 0.00002 0.05769 D81 0.06824 0.00000 0.00002 -0.00000 0.00002 0.06825 D82 -3.07314 0.00000 0.00002 -0.00000 0.00002 -3.07312 D83 -3.13892 -0.00000 0.00000 -0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00000 -0.00000 0.00000 0.00766 D85 0.00245 -0.00000 0.00000 -0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00000 -0.00000 0.00000 -3.13415 D87 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 -0.00000 0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 -0.00000 -0.00000 -0.00000 3.14059 D91 -0.00087 0.00000 -0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 -0.00000 0.00000 -3.14085 D93 3.13585 -0.00000 -0.00000 0.00000 -0.00000 3.13584 D94 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 0.00000 0.00000 3.14075 D105 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D106 -0.00016 -0.00000 0.00000 -0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.416232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190750 5.351051 7.722669 2 9 0 -0.346963 7.425051 1.447969 3 9 0 2.943223 10.163501 4.810393 4 8 0 2.714674 5.927655 5.037732 5 1 0 1.767640 5.738996 4.987029 6 7 0 5.186638 6.077101 1.638956 7 7 0 4.918787 8.142613 2.524456 8 7 0 4.749108 7.192584 3.471854 9 7 0 1.876167 7.723250 8.748038 10 7 0 -0.092486 9.153333 15.952799 11 6 0 5.178827 7.423018 1.447832 12 6 0 4.908200 5.971387 2.925518 13 6 0 4.407261 7.546931 4.826821 14 6 0 2.904810 7.320188 5.131743 15 6 0 2.007761 8.102982 4.114827 16 6 0 1.191518 7.401586 3.221461 17 6 0 0.433252 8.113938 2.303507 18 6 0 0.411676 9.510680 2.289991 19 6 0 1.249566 10.194594 3.151267 20 6 0 2.041030 9.495560 4.021536 21 6 0 2.552380 7.841326 6.469246 22 6 0 2.197643 7.119383 7.593784 23 6 0 1.760635 5.499354 9.346526 24 6 0 1.637683 6.844248 9.729838 25 6 0 1.268970 7.317089 11.073612 26 6 0 1.079306 6.427044 12.139833 27 6 0 0.729061 6.894955 13.396697 28 6 0 0.563732 8.271209 13.604789 29 6 0 0.753193 9.170629 12.545661 30 6 0 1.102805 8.692190 11.293574 31 6 0 0.201921 8.757806 14.899790 32 1 0 5.376345 7.887502 0.491050 33 1 0 4.813725 5.059468 3.496858 34 1 0 1.170343 6.319012 3.182096 35 1 0 -0.304483 10.011233 1.638654 36 1 0 2.563664 8.918915 6.596467 37 1 0 1.608577 4.616556 9.952712 38 1 0 1.207488 5.359010 12.001666 39 1 0 0.584444 6.201373 14.217631 40 1 0 0.625175 10.235084 12.709397 41 1 0 1.250614 9.379876 10.468619 42 1 0 4.662629 8.595016 4.967417 43 1 0 4.987710 6.931720 5.518688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079077 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795685 4.949971 4.248095 0.000000 5 H 2.795220 4.454129 4.581423 0.966973 0.000000 6 N 6.820121 5.698612 5.638226 4.205308 4.797234 7 N 6.500494 5.422347 3.634880 4.010076 4.665980 8 N 5.292057 5.488177 3.725487 2.861982 3.646618 9 N 2.603396 7.636900 4.753787 4.206380 4.253732 10 N 9.349093 14.609647 11.592634 11.722791 11.634684 11 C 7.252257 5.525791 4.880061 4.603862 5.195964 12 C 5.548154 5.649162 4.998771 3.045475 3.763901 13 C 4.256847 5.833879 2.998352 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541270 3.621664 2.367412 2.466480 2.531170 16 C 5.046190 2.347924 3.636117 2.791293 2.492659 17 C 6.331640 1.347310 4.096967 4.178601 3.823902 18 C 7.069767 2.373685 3.631437 5.068722 4.830967 19 C 6.726325 3.622222 2.371105 4.889996 4.846728 20 C 5.558575 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813149 2.880460 2.395352 2.689345 22 C 1.773035 6.658791 4.191636 2.867218 2.980863 23 C 1.686388 8.398659 6.612812 4.433885 4.366084 24 C 2.562079 8.536130 6.076415 4.900604 4.871623 25 C 3.992969 9.760937 7.080473 6.360223 6.307578 26 C 4.680214 10.832645 8.435400 7.305043 7.218713 27 C 6.059271 12.008785 9.450424 8.645845 8.552041 28 C 6.765637 12.220213 9.305060 9.138559 9.062410 29 C 6.317990 11.287876 8.100395 8.410308 8.362902 30 C 5.009809 10.032118 6.898081 7.026829 6.995417 31 C 8.189780 13.528821 10.549249 10.563328 10.479863 32 H 8.299272 5.821152 5.454996 5.621193 6.152452 33 H 4.982219 6.035448 5.592432 2.744824 3.458469 34 H 4.753418 2.555922 4.535917 2.445711 1.987703 35 H 8.059698 2.593550 4.542104 6.111027 5.810104 36 H 3.759927 6.100033 2.209778 3.376403 3.651826 37 H 2.418987 9.167466 7.680711 5.205714 5.093445 38 H 4.390522 10.865789 8.821016 7.147822 7.047219 39 H 6.744464 12.861927 10.476565 9.427797 9.317605 40 H 7.153479 11.647364 8.232420 9.042920 9.008607 41 H 4.965433 9.367268 5.957727 6.599685 6.600845 42 H 4.921881 6.233084 2.332629 3.303679 4.066718 43 H 3.896027 6.728511 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940201 6.031046 0.000000 10 N 15.563369 14.368535 13.529950 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018150 15.529804 12 C 1.320585 2.207982 1.347263 6.794409 14.312292 13 C 3.595874 2.432566 1.441650 4.670490 12.108495 14 C 4.353340 3.395649 2.484542 3.781291 11.377146 15 C 4.509921 3.317367 2.959260 4.650609 12.068631 16 C 4.496617 3.863609 3.572510 5.578106 12.915272 17 C 5.213925 4.491066 4.565144 6.615635 13.698902 18 C 5.917226 4.715998 5.058031 6.859010 13.676776 19 C 5.894180 4.250494 4.621864 6.150124 12.913735 20 C 5.220862 3.514712 3.597156 5.050553 12.125347 21 C 5.777847 4.609992 3.772378 2.379937 9.932494 22 C 6.743918 5.843776 4.848262 1.341754 8.902515 23 C 8.454462 7.968775 6.805128 2.305916 7.773575 24 C 8.868257 8.023025 6.997476 1.339197 6.859344 25 C 10.290696 9.332241 8.361434 2.437611 5.388118 26 C 11.281004 10.494773 9.443905 3.717446 4.831610 27 C 12.600927 11.718194 10.712230 4.859213 3.508399 28 C 13.014090 11.906167 11.016223 5.060708 2.592666 29 C 12.172985 10.901080 10.110092 4.216386 3.510564 30 C 10.804074 9.579205 8.759203 2.831375 4.832158 31 C 14.418159 13.258061 12.398571 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580265 13.999325 34 H 4.309341 4.220053 3.695219 5.783579 13.142259 35 H 6.754984 5.617735 6.069941 7.780324 14.341397 36 H 6.287513 4.767654 4.185641 2.555685 9.728876 37 H 9.168110 8.863947 7.648554 3.342811 7.712133 38 H 11.123626 10.551763 9.416091 4.077113 5.630121 39 H 13.394726 12.620827 11.567136 5.822465 3.490432 40 H 12.674796 11.249292 10.563893 4.854550 3.493547 41 H 10.215848 8.837196 8.122710 2.469033 5.650793 42 H 4.206321 2.497667 2.052073 4.776762 11.983382 43 H 3.977721 3.230547 2.077140 4.553781 11.815863 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198913 3.790870 2.563928 1.565752 0.000000 16 C 4.364041 3.993342 3.597125 2.567328 1.398682 17 C 4.871349 5.000259 4.741452 3.838953 2.400017 18 C 5.271935 5.757536 5.124111 4.369156 2.803414 19 C 5.101217 5.592141 4.448442 3.863201 2.424489 20 C 4.556880 4.673512 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430713 22 C 6.837572 5.518852 3.566693 2.569447 3.620313 23 C 8.818951 7.166542 5.623605 4.731698 5.848985 24 C 9.025869 7.599799 5.674849 4.793184 5.766257 25 C 10.390084 9.024763 6.994577 6.162937 7.041884 26 C 11.494213 9.988576 8.112310 7.296814 8.250546 27 C 12.761452 11.312107 9.348637 8.557112 9.447090 28 C 13.031122 11.756293 9.609892 8.841809 9.600672 29 C 12.074858 10.956568 8.693049 7.938499 8.590272 30 C 10.731421 9.586874 7.351867 6.564889 7.259512 31 C 14.405084 13.164209 10.982524 10.236558 10.954693 32 H 1.081754 3.133256 4.455785 5.288324 4.952328 33 H 3.149313 1.080255 2.849822 3.380482 4.185486 34 H 4.504936 3.762745 3.832825 2.794969 2.180322 35 H 6.066462 6.719259 6.199817 5.453710 3.888358 36 H 5.965336 5.259339 2.900490 2.194932 2.670826 37 H 9.641364 7.880643 6.534102 5.677287 6.811418 38 H 11.463642 9.820731 8.154996 7.343226 8.388805 39 H 13.626024 12.093783 10.227990 9.444004 10.378275 40 H 12.468614 11.499901 9.146877 8.432924 8.962368 41 H 10.031687 9.049536 6.719672 5.954908 6.524906 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548722 4.681710 4.983526 4.271321 2.998208 22 C 4.495457 5.664737 6.085902 5.485593 4.293216 23 C 6.438851 7.629031 8.228312 7.790231 6.663618 24 C 6.547417 7.629755 7.997767 7.392771 6.306890 25 C 7.852988 8.845798 9.093888 8.428758 7.421158 26 C 8.972161 10.000815 10.342820 9.747704 8.731978 27 C 10.198332 11.163883 11.414976 10.776241 9.817232 28 C 10.438575 11.303129 11.383499 10.651098 9.773442 29 C 9.500650 10.301489 10.266988 9.463062 8.626981 30 C 8.175116 9.033492 9.067088 8.281058 7.376191 31 C 11.798390 12.614850 12.633996 11.882328 11.057261 32 H 5.020363 5.269767 5.524385 5.424918 5.116103 33 H 4.322239 5.471967 6.375567 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901745 2.689969 37 H 7.296579 8.492550 9.170731 8.803582 7.692239 38 H 9.014676 10.111546 10.591804 10.085346 9.027088 39 H 11.078123 12.067606 12.379417 11.783574 10.813587 40 H 9.918185 10.621612 10.446740 9.578589 8.833486 41 H 7.512551 8.302996 8.222584 7.362568 6.496385 42 H 4.064634 5.021502 5.106628 4.184023 2.928899 43 H 4.461961 5.698958 6.165680 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027080 4.732501 3.021156 2.508768 1.401777 27 C 7.225627 5.990066 4.406329 3.778097 2.422070 28 C 7.419938 6.334709 5.220016 4.266712 2.795454 29 C 6.475101 5.551138 4.972692 3.758088 2.422512 30 C 5.108754 4.166633 3.797096 2.479163 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611789 7.819399 9.858807 10.021037 11.366025 33 H 4.656985 5.279389 6.613129 7.219607 8.664257 34 H 3.877219 4.599884 6.246638 6.585379 7.954993 35 H 6.017041 7.077217 9.166955 8.903318 9.937434 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489366 1.081626 2.239002 2.943574 38 H 6.211143 4.848582 2.715776 2.748127 2.167749 39 H 8.160863 6.878989 5.060032 4.654340 3.405621 40 H 6.955838 6.192717 5.918219 4.626091 3.406605 41 H 4.478472 3.777746 4.071568 2.669275 2.149754 42 H 2.697535 3.892488 6.097646 5.907296 7.101805 43 H 2.767991 3.482200 5.207497 5.381832 6.695873 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501665 13.752750 13.974213 12.974344 11.644964 33 H 9.514051 10.865556 11.425760 10.736405 9.367837 34 H 8.958851 10.240338 10.621279 9.797045 8.451781 35 H 11.181951 12.207824 12.123112 10.990363 9.845700 36 H 6.256328 7.328390 7.316818 6.223670 4.924258 37 H 2.888164 4.222047 5.271229 5.309863 4.320243 38 H 1.084535 2.129349 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305652 9.456000 9.566086 8.546625 7.259618 43 H 7.705185 8.955471 9.314013 8.504246 7.179209 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844194 4.165237 0.000000 34 H 12.007911 5.233770 3.867785 0.000000 35 H 13.329863 6.172442 7.359956 4.264953 0.000000 36 H 8.634174 6.800817 5.437434 4.512069 5.830895 37 H 6.603198 10.696645 7.221302 6.995116 10.093854 38 H 4.578439 12.500678 9.242643 8.871742 11.459549 39 H 2.673391 14.636406 11.581267 11.051703 13.173302 40 H 2.675690 13.318137 11.366699 10.315149 11.111963 41 H 4.595869 10.899574 8.942435 7.903717 8.988060 42 H 10.889282 4.587791 3.832163 4.534714 6.144797 43 H 10.688473 5.132417 2.761049 4.517451 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612739 2.215926 0.000000 39 H 8.329735 4.663692 2.451174 0.000000 40 H 6.546599 6.335160 4.961458 4.306653 0.000000 41 H 4.114625 4.804530 4.303424 4.960016 2.478637 42 H 2.676634 7.071672 8.478821 10.388820 8.884206 43 H 3.314597 6.036480 7.667627 9.777206 9.036052 41 42 43 41 H 0.000000 42 H 6.520819 0.000000 43 H 6.667921 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148742 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118293861 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000016 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 2624 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2175 1843. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 0.000000015 0.000000041 2 9 -0.000001274 -0.000000136 0.000000596 3 9 -0.000000511 -0.000000039 -0.000000242 4 8 -0.000000423 -0.000000042 -0.000000089 5 1 -0.000000444 -0.000000047 0.000000136 6 7 -0.000001222 -0.000000104 -0.000000672 7 7 -0.000001021 -0.000000078 -0.000000663 8 7 -0.000000809 -0.000000068 -0.000000594 9 7 0.000000432 0.000000043 0.000000044 10 7 0.000002108 0.000000193 0.000000499 11 6 -0.000001287 -0.000000096 -0.000000696 12 6 -0.000000922 -0.000000069 -0.000000618 13 6 -0.000000495 -0.000000037 -0.000000517 14 6 -0.000000407 -0.000000023 -0.000000166 15 6 -0.000000663 -0.000000080 0.000000024 16 6 -0.000000862 -0.000000080 0.000000233 17 6 -0.000001083 -0.000000119 0.000000396 18 6 -0.000001099 -0.000000134 0.000000367 19 6 -0.000000908 -0.000000073 0.000000145 20 6 -0.000000681 -0.000000080 -0.000000011 21 6 -0.000000105 -0.000000015 -0.000000110 22 6 0.000000161 0.000000027 0.000000020 23 6 0.000000591 0.000000047 0.000000137 24 6 0.000000665 0.000000056 0.000000147 25 6 0.000000978 0.000000092 0.000000212 26 6 0.000001227 0.000000108 0.000000299 27 6 0.000001517 0.000000180 0.000000357 28 6 0.000001559 0.000000151 0.000000382 29 6 0.000001308 0.000000092 0.000000330 30 6 0.000001020 0.000000106 0.000000232 31 6 0.000001880 0.000000143 0.000000368 32 1 -0.000001507 -0.000000125 -0.000000761 33 1 -0.000000784 -0.000000060 -0.000000563 34 1 -0.000000866 -0.000000092 0.000000260 35 1 -0.000001251 -0.000000135 0.000000526 36 1 -0.000000083 -0.000000003 -0.000000122 37 1 0.000000733 0.000000063 0.000000200 38 1 0.000001203 0.000000104 0.000000270 39 1 0.000001717 0.000000155 0.000000392 40 1 0.000001350 0.000000117 0.000000296 41 1 0.000000830 0.000000076 0.000000170 42 1 -0.000000465 -0.000000024 -0.000000612 43 1 -0.000000314 -0.000000009 -0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000010 Search for a local minimum. Step number 38 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 38 DE= -1.82D-12 DEPred=-7.42D-12 R= 2.45D-01 Trust test= 2.45D-01 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00044 0.00315 0.00368 0.00655 0.00922 Eigenvalues --- 0.01187 0.01504 0.01527 0.01703 0.01786 Eigenvalues --- 0.01809 0.01825 0.01895 0.02023 0.02063 Eigenvalues --- 0.02064 0.02114 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02177 0.02201 0.02207 0.02220 Eigenvalues --- 0.02298 0.02397 0.02431 0.02476 0.02510 Eigenvalues --- 0.02539 0.03908 0.04649 0.04770 0.05478 Eigenvalues --- 0.05727 0.06274 0.06575 0.07220 0.07337 Eigenvalues --- 0.07768 0.08404 0.09417 0.11853 0.12687 Eigenvalues --- 0.15102 0.15713 0.15861 0.15913 0.15958 Eigenvalues --- 0.15993 0.16003 0.16006 0.16035 0.16089 Eigenvalues --- 0.16241 0.16500 0.18636 0.20831 0.22036 Eigenvalues --- 0.22686 0.22948 0.23204 0.23569 0.23784 Eigenvalues --- 0.23935 0.24215 0.24485 0.24757 0.24959 Eigenvalues --- 0.25080 0.25158 0.25489 0.25807 0.26290 Eigenvalues --- 0.27337 0.28404 0.31802 0.33291 0.34261 Eigenvalues --- 0.34409 0.34739 0.34962 0.35204 0.35315 Eigenvalues --- 0.35356 0.35378 0.35445 0.35538 0.35738 Eigenvalues --- 0.35827 0.35933 0.36325 0.36690 0.39369 Eigenvalues --- 0.39999 0.40433 0.41194 0.41757 0.42372 Eigenvalues --- 0.43006 0.43660 0.44721 0.45487 0.45515 Eigenvalues --- 0.46414 0.46473 0.46687 0.46891 0.48549 Eigenvalues --- 0.49083 0.50277 0.51397 0.51818 0.52145 Eigenvalues --- 0.53523 0.54142 0.54291 0.55713 0.57058 Eigenvalues --- 0.59878 0.66121 1.26356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.31723906D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75335 0.24665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 -0.00000 0.00000 0.00000 3.35055 R2 3.18681 0.00000 0.00000 0.00000 0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 -0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 0.00000 -0.00000 0.00000 0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 -0.00000 0.00000 0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 -0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 -0.00000 0.00000 0.00000 2.53072 R15 2.19724 0.00000 0.00000 -0.00000 0.00000 2.19724 R16 2.04422 0.00000 -0.00000 0.00000 -0.00000 2.04422 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 -0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 0.00000 -0.00000 0.00000 0.00000 2.05578 R20 2.06498 0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 -0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 -0.00000 0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 -0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.05943 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 0.00000 0.00000 0.00000 0.00000 2.61277 R32 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R33 2.65289 0.00000 0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 R35 2.78070 0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 -0.00000 -0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 -0.00000 0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 -0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 -0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 -0.00000 -0.00000 -0.00000 2.70218 R44 2.61770 -0.00000 -0.00000 0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 -0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 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3.14005 0.00000 0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 0.00000 -0.00000 0.00000 0.00000 -3.10978 D64 0.08883 0.00000 -0.00000 0.00000 0.00000 0.08883 D65 0.08714 0.00000 -0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 -0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 0.00000 0.00000 -0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 0.00000 0.00000 -3.12045 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 0.00000 0.00000 -0.00000 -0.00000 3.13590 D77 -3.12929 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0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14075 0.00000 -0.00000 -0.00000 -0.00000 3.14075 D105 -3.14055 -0.00000 -0.00000 0.00000 -0.00000 -3.14055 D106 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 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=-6.255533D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190752 5.351051 7.722670 2 9 0 -0.346965 7.425049 1.447972 3 9 0 2.943223 10.163500 4.810392 4 8 0 2.714676 5.927654 5.037732 5 1 0 1.767642 5.738996 4.987030 6 7 0 5.186637 6.077103 1.638954 7 7 0 4.918787 8.142614 2.524455 8 7 0 4.749108 7.192585 3.471853 9 7 0 1.876168 7.723249 8.748039 10 7 0 -0.092488 9.153335 15.952797 11 6 0 5.178826 7.423020 1.447831 12 6 0 4.908201 5.971388 2.925516 13 6 0 4.407263 7.546931 4.826820 14 6 0 2.904811 7.320188 5.131743 15 6 0 2.007762 8.102981 4.114828 16 6 0 1.191518 7.401585 3.221462 17 6 0 0.433250 8.113936 2.303509 18 6 0 0.411674 9.510678 2.289993 19 6 0 1.249565 10.194592 3.151268 20 6 0 2.041030 9.495559 4.021536 21 6 0 2.552381 7.841326 6.469246 22 6 0 2.197644 7.119382 7.593784 23 6 0 1.760637 5.499353 9.346526 24 6 0 1.637684 6.844248 9.729838 25 6 0 1.268971 7.317089 11.073612 26 6 0 1.079301 6.427044 12.139831 27 6 0 0.729055 6.894956 13.396695 28 6 0 0.563731 8.271210 13.604788 29 6 0 0.753197 9.170630 12.545661 30 6 0 1.102810 8.692190 11.293574 31 6 0 0.201919 8.757807 14.899789 32 1 0 5.376344 7.887505 0.491049 33 1 0 4.813726 5.059469 3.496855 34 1 0 1.170343 6.319011 3.182097 35 1 0 -0.304486 10.011231 1.638657 36 1 0 2.563665 8.918915 6.596467 37 1 0 1.608579 4.616556 9.952712 38 1 0 1.207478 5.359010 12.001665 39 1 0 0.584434 6.201373 14.217629 40 1 0 0.625182 10.235085 12.709398 41 1 0 1.250623 9.379877 10.468620 42 1 0 4.662630 8.595017 4.967416 43 1 0 4.987711 6.931720 5.518687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079075 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795686 4.949971 4.248095 0.000000 5 H 2.795219 4.454129 4.581423 0.966973 0.000000 6 N 6.820123 5.698612 5.638224 4.205309 4.797234 7 N 6.500495 5.422348 3.634878 4.010077 4.665980 8 N 5.292058 5.488178 3.725486 2.861982 3.646619 9 N 2.603396 7.636898 4.753787 4.206380 4.253731 10 N 9.349094 14.609644 11.592634 11.722791 11.634683 11 C 7.252258 5.525792 4.880059 4.603862 5.195965 12 C 5.548155 5.649162 4.998770 3.045475 3.763902 13 C 4.256848 5.833879 2.998352 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541270 3.621663 2.367412 2.466480 2.531170 16 C 5.046189 2.347924 3.636117 2.791293 2.492659 17 C 6.331639 1.347310 4.096967 4.178601 3.823902 18 C 7.069766 2.373685 3.631437 5.068722 4.830967 19 C 6.726325 3.622222 2.371105 4.889995 4.846728 20 C 5.558575 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813148 2.880460 2.395352 2.689345 22 C 1.773035 6.658789 4.191636 2.867218 2.980862 23 C 1.686388 8.398657 6.612812 4.433886 4.366084 24 C 2.562079 8.536127 6.076415 4.900604 4.871623 25 C 3.992969 9.760935 7.080473 6.360223 6.307578 26 C 4.680214 10.832641 8.435401 7.305043 7.218712 27 C 6.059271 12.008781 9.450425 8.645845 8.552040 28 C 6.765637 12.220210 9.305060 9.138559 9.062410 29 C 6.317990 11.287875 8.100395 8.410308 8.362901 30 C 5.009809 10.032117 6.898081 7.026829 6.995417 31 C 8.189780 13.528818 10.549249 10.563328 10.479862 32 H 8.299273 5.821153 5.454994 5.621194 6.152452 33 H 4.982220 6.035447 5.592432 2.744824 3.458469 34 H 4.753417 2.555922 4.535917 2.445711 1.987703 35 H 8.059697 2.593550 4.542104 6.111027 5.810104 36 H 3.759927 6.100033 2.209779 3.376403 3.651826 37 H 2.418987 9.167464 7.680711 5.205714 5.093444 38 H 4.390523 10.865783 8.821017 7.147822 7.047218 39 H 6.744464 12.861921 10.476566 9.427797 9.317603 40 H 7.153479 11.647364 8.232420 9.042920 9.008607 41 H 4.965433 9.367269 5.957727 6.599685 6.600845 42 H 4.921881 6.233085 2.332629 3.303679 4.066718 43 H 3.896028 6.728511 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012995 6.940201 6.031047 0.000000 10 N 15.563370 14.368535 13.529951 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018150 15.529804 12 C 1.320585 2.207982 1.347263 6.794410 14.312293 13 C 3.595874 2.432566 1.441650 4.670491 12.108496 14 C 4.353340 3.395649 2.484542 3.781291 11.377146 15 C 4.509920 3.317367 2.959260 4.650608 12.068630 16 C 4.496617 3.863610 3.572510 5.578105 12.915269 17 C 5.213924 4.491067 4.565145 6.615634 13.698899 18 C 5.917226 4.715998 5.058031 6.859009 13.676773 19 C 5.894179 4.250494 4.621863 6.150123 12.913732 20 C 5.220861 3.514712 3.597156 5.050553 12.125345 21 C 5.777847 4.609992 3.772379 2.379937 9.932494 22 C 6.743918 5.843776 4.848262 1.341754 8.902514 23 C 8.454463 7.968776 6.805129 2.305916 7.773575 24 C 8.868258 8.023026 6.997477 1.339197 6.859344 25 C 10.290697 9.332242 8.361435 2.437611 5.388118 26 C 11.281006 10.494775 9.443908 3.717446 4.831610 27 C 12.600929 11.718196 10.712232 4.859213 3.508399 28 C 13.014091 11.906167 11.016224 5.060708 2.592666 29 C 12.172985 10.901079 10.110092 4.216386 3.510564 30 C 10.804074 9.579205 8.759203 2.831374 4.832158 31 C 14.418161 13.258062 12.398572 6.458905 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580266 13.999327 34 H 4.309342 4.220054 3.695220 5.783578 13.142257 35 H 6.754983 5.617735 6.069941 7.780323 14.341393 36 H 6.287513 4.767654 4.185641 2.555685 9.728875 37 H 9.168112 8.863948 7.648555 3.342811 7.712134 38 H 11.123630 10.551766 9.416094 4.077114 5.630121 39 H 13.394729 12.620829 11.567139 5.822465 3.490432 40 H 12.674795 11.249290 10.563892 4.854550 3.493547 41 H 10.215847 8.837194 8.122709 2.469033 5.650793 42 H 4.206321 2.497667 2.052072 4.776762 11.983383 43 H 3.977722 3.230547 2.077140 4.553783 11.815865 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330465 3.271126 1.549758 0.000000 15 C 4.198913 3.790870 2.563928 1.565752 0.000000 16 C 4.364042 3.993342 3.597126 2.567328 1.398682 17 C 4.871349 5.000258 4.741452 3.838953 2.400017 18 C 5.271934 5.757535 5.124112 4.369156 2.803414 19 C 5.101216 5.592140 4.448442 3.863201 2.424489 20 C 4.556879 4.673511 3.169336 2.590544 1.396096 21 C 5.682236 4.648072 2.494958 1.478076 2.430712 22 C 6.837572 5.518853 3.566694 2.569447 3.620313 23 C 8.818952 7.166544 5.623606 4.731699 5.848984 24 C 9.025870 7.599800 5.674850 4.793184 5.766257 25 C 10.390085 9.024764 6.994578 6.162937 7.041883 26 C 11.494214 9.988579 8.112313 7.296814 8.250545 27 C 12.761453 11.312110 9.348639 8.557113 9.447089 28 C 13.031122 11.756294 9.609893 8.841809 9.600671 29 C 12.074857 10.956568 8.693049 7.938499 8.590271 30 C 10.731420 9.586874 7.351866 6.564889 7.259512 31 C 14.405085 13.164211 10.982525 10.236557 10.954692 32 H 1.081754 3.133256 4.455785 5.288324 4.952328 33 H 3.149313 1.080255 2.849822 3.380482 4.185486 34 H 4.504937 3.762745 3.832825 2.794969 2.180322 35 H 6.066462 6.719259 6.199817 5.453710 3.888358 36 H 5.965336 5.259339 2.900490 2.194932 2.670826 37 H 9.641365 7.880645 6.534103 5.677287 6.811417 38 H 11.463645 9.820735 8.155000 7.343227 8.388804 39 H 13.626027 12.093786 10.227993 9.444004 10.378274 40 H 12.468612 11.499900 9.146876 8.432923 8.962368 41 H 10.031686 9.049535 6.719671 5.954907 6.524906 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794492 2.390438 1.382604 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548721 4.681709 4.983526 4.271320 2.998208 22 C 4.495456 5.664736 6.085901 5.485593 4.293216 23 C 6.438850 7.629030 8.228310 7.790231 6.663617 24 C 6.547415 7.629754 7.997766 7.392769 6.306889 25 C 7.852986 8.845796 9.093886 8.428757 7.421157 26 C 8.972159 10.000811 10.342816 9.747702 8.731977 27 C 10.198329 11.163879 11.414972 10.776239 9.817231 28 C 10.438573 11.303127 11.383497 10.651096 9.773441 29 C 9.500649 10.301488 10.266987 9.463060 8.626981 30 C 8.175116 9.033491 9.067087 8.281057 7.376191 31 C 11.798388 12.614847 12.633993 11.882326 11.057260 32 H 5.020363 5.269768 5.524385 5.424917 5.116102 33 H 4.322238 5.471966 6.375566 6.260364 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399002 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946611 4.859645 4.850461 3.901745 2.689969 37 H 7.296578 8.492548 9.170730 8.803581 7.692238 38 H 9.014672 10.111542 10.591800 10.085344 9.027087 39 H 11.078119 12.067601 12.379412 11.783571 10.813585 40 H 9.918184 10.621612 10.446739 9.578588 8.833485 41 H 7.512551 8.302996 8.222584 7.362568 6.496385 42 H 4.064635 5.021503 5.106629 4.184023 2.928900 43 H 4.461961 5.698958 6.165680 5.497704 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555137 1.471481 0.000000 26 C 6.027080 4.732501 3.021156 2.508768 1.401777 27 C 7.225627 5.990066 4.406329 3.778097 2.422070 28 C 7.419938 6.334709 5.220016 4.266712 2.795454 29 C 6.475101 5.551137 4.972692 3.758088 2.422512 30 C 5.108754 4.166633 3.797096 2.479163 1.402461 31 C 8.799924 7.748875 6.624640 5.696624 4.225388 32 H 6.611788 7.819399 9.858808 10.021038 11.366026 33 H 4.656985 5.279390 6.613131 7.219609 8.664259 34 H 3.877218 4.599883 6.246636 6.585377 7.954992 35 H 6.017041 7.077216 9.166953 8.903316 9.937432 36 H 1.085132 2.089720 4.461063 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943574 38 H 6.211144 4.848582 2.715776 2.748127 2.167749 39 H 8.160863 6.878990 5.060032 4.654340 3.405621 40 H 6.955837 6.192717 5.918219 4.626091 3.406605 41 H 4.478471 3.777746 4.071568 2.669275 2.149754 42 H 2.697535 3.892488 6.097647 5.907297 7.101806 43 H 2.767992 3.482201 5.207499 5.381834 6.695875 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501667 13.752751 13.974213 12.974343 11.644963 33 H 9.514054 10.865559 11.425762 10.736406 9.367838 34 H 8.958848 10.240335 10.621278 9.797044 8.451781 35 H 11.181947 12.207819 12.123109 10.990362 9.845699 36 H 6.256328 7.328390 7.316817 6.223670 4.924258 37 H 2.888164 4.222048 5.271230 5.309863 4.320244 38 H 1.084535 2.129349 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411690 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305654 9.456002 9.566087 8.546625 7.259617 43 H 7.705189 8.955475 9.314015 8.504246 7.179209 31 32 33 34 35 31 C 0.000000 32 H 15.334403 0.000000 33 H 12.844196 4.165237 0.000000 34 H 12.007909 5.233771 3.867784 0.000000 35 H 13.329860 6.172442 7.359955 4.264953 0.000000 36 H 8.634174 6.800817 5.437434 4.512069 5.830894 37 H 6.603198 10.696646 7.221304 6.995115 10.093852 38 H 4.578439 12.500680 9.242647 8.871739 11.459543 39 H 2.673391 14.636408 11.581271 11.051700 13.173296 40 H 2.675690 13.318136 11.366699 10.315149 11.111962 41 H 4.595869 10.899573 8.942434 7.903718 8.988060 42 H 10.889283 4.587791 3.832163 4.534714 6.144798 43 H 10.688475 5.132417 2.761050 4.517451 7.248819 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612740 2.215925 0.000000 39 H 8.329735 4.663692 2.451174 0.000000 40 H 6.546598 6.335160 4.961458 4.306652 0.000000 41 H 4.114624 4.804531 4.303424 4.960016 2.478637 42 H 2.676634 7.071673 8.478824 10.388823 8.884205 43 H 3.314597 6.036481 7.667632 9.777211 9.036051 41 42 43 41 H 0.000000 42 H 6.520816 0.000000 43 H 6.667919 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148741 0.0583569 0.0552111 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5118498807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1782 1326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2829 1254. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000201 0.000000026 0.000000068 2 9 -0.000001285 -0.000000152 0.000000582 3 9 -0.000000507 -0.000000039 -0.000000236 4 8 -0.000000431 -0.000000040 -0.000000097 5 1 -0.000000434 -0.000000046 0.000000133 6 7 -0.000001220 -0.000000097 -0.000000676 7 7 -0.000001031 -0.000000075 -0.000000658 8 7 -0.000000800 -0.000000069 -0.000000600 9 7 0.000000433 0.000000014 0.000000070 10 7 0.000002109 0.000000190 0.000000493 11 6 -0.000001277 -0.000000108 -0.000000702 12 6 -0.000000931 -0.000000071 -0.000000608 13 6 -0.000000490 -0.000000030 -0.000000514 14 6 -0.000000422 -0.000000036 -0.000000147 15 6 -0.000000637 -0.000000081 0.000000047 16 6 -0.000000861 -0.000000097 0.000000230 17 6 -0.000001093 -0.000000131 0.000000391 18 6 -0.000001117 -0.000000162 0.000000340 19 6 -0.000000887 0.000000024 0.000000167 20 6 -0.000000679 -0.000000107 -0.000000001 21 6 -0.000000113 -0.000000014 -0.000000076 22 6 0.000000166 0.000000028 -0.000000006 23 6 0.000000590 0.000000059 0.000000121 24 6 0.000000666 0.000000075 0.000000128 25 6 0.000000980 0.000000086 0.000000211 26 6 0.000001239 0.000000113 0.000000273 27 6 0.000001529 0.000000139 0.000000351 28 6 0.000001565 0.000000139 0.000000356 29 6 0.000001306 0.000000118 0.000000292 30 6 0.000001017 0.000000086 0.000000220 31 6 0.000001864 0.000000171 0.000000438 32 1 -0.000001506 -0.000000124 -0.000000760 33 1 -0.000000783 -0.000000058 -0.000000564 34 1 -0.000000867 -0.000000094 0.000000262 35 1 -0.000001259 -0.000000130 0.000000515 36 1 -0.000000082 -0.000000015 -0.000000125 37 1 0.000000737 0.000000076 0.000000192 38 1 0.000001215 0.000000113 0.000000277 39 1 0.000001729 0.000000156 0.000000404 40 1 0.000001335 0.000000121 0.000000299 41 1 0.000000815 0.000000073 0.000000174 42 1 -0.000000464 -0.000000026 -0.000000614 43 1 -0.000000322 -0.000000006 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000636 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 0.000000012 Search for a local minimum. Step number 39 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 39 Trust test= 0.00D+00 RLast= 8.82D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00307 0.00368 0.00593 0.00905 Eigenvalues --- 0.01183 0.01503 0.01526 0.01700 0.01786 Eigenvalues --- 0.01813 0.01866 0.01880 0.02026 0.02063 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02179 0.02200 0.02207 0.02236 Eigenvalues --- 0.02297 0.02398 0.02429 0.02474 0.02509 Eigenvalues --- 0.02544 0.03924 0.04645 0.04773 0.05475 Eigenvalues --- 0.05705 0.06306 0.06568 0.07205 0.07322 Eigenvalues --- 0.07756 0.08404 0.09407 0.11717 0.12684 Eigenvalues --- 0.15096 0.15723 0.15833 0.15909 0.15958 Eigenvalues --- 0.15991 0.16003 0.16005 0.16036 0.16082 Eigenvalues --- 0.16253 0.16495 0.18577 0.20946 0.22036 Eigenvalues --- 0.22680 0.22947 0.23179 0.23586 0.23787 Eigenvalues --- 0.23905 0.24194 0.24494 0.24748 0.24974 Eigenvalues --- 0.25081 0.25156 0.25493 0.25808 0.26304 Eigenvalues --- 0.27339 0.28423 0.31814 0.33264 0.34247 Eigenvalues --- 0.34413 0.34741 0.34962 0.35207 0.35319 Eigenvalues --- 0.35357 0.35383 0.35444 0.35539 0.35747 Eigenvalues --- 0.35826 0.35933 0.36380 0.36698 0.39383 Eigenvalues --- 0.39994 0.41007 0.41239 0.41786 0.42374 Eigenvalues --- 0.42953 0.43546 0.44684 0.45502 0.45519 Eigenvalues --- 0.46443 0.46529 0.46662 0.46873 0.48574 Eigenvalues --- 0.49098 0.50415 0.51479 0.51919 0.52182 Eigenvalues --- 0.53465 0.54159 0.54371 0.55714 0.57046 Eigenvalues --- 0.59871 0.66094 1.26389 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.20051601D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.72280203D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59271 0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82731 -0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 -0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 0.00000 0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 -0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61277 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 -0.00000 0.00000 -0.00000 -0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.61938 -0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04947 -0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R41 2.04920 0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70218 0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04868 -0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 -0.00000 0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 -0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 -0.00000 0.00000 -0.00000 -0.00000 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 -0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 -0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 -0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 -0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87823 0.00000 0.00000 0.00000 0.00000 1.87823 A17 1.90789 -0.00000 0.00000 -0.00000 -0.00000 1.90789 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 -0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 -0.00000 0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 0.00000 -0.00000 -0.00000 1.95365 A23 1.95710 0.00000 0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 0.00000 -0.00000 -0.00000 1.93651 A26 1.84921 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2.04175 A45 2.01069 0.00000 0.00000 0.00000 0.00000 2.01069 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19062 -0.00000 0.00000 -0.00000 -0.00000 2.19062 A48 2.12487 -0.00000 0.00000 0.00000 0.00000 2.12487 A49 1.94927 0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 -0.00000 0.00000 0.00000 0.00000 2.09872 A51 2.23517 -0.00000 0.00000 -0.00000 -0.00000 2.23517 A52 1.99657 0.00000 0.00000 0.00000 0.00000 1.99657 A53 2.09810 0.00000 0.00000 0.00000 0.00000 2.09810 A54 2.18846 -0.00000 0.00000 -0.00000 -0.00000 2.18846 A55 2.12290 -0.00000 0.00000 -0.00000 -0.00000 2.12290 A56 2.08057 0.00000 0.00000 0.00000 0.00000 2.08058 A57 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A58 2.10545 0.00000 0.00000 -0.00000 -0.00000 2.10545 A59 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08963 -0.00000 0.00000 -0.00000 -0.00000 2.08963 A62 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A63 2.09426 0.00000 0.00000 -0.00000 -0.00000 2.09426 A64 2.09632 -0.00000 0.00000 0.00000 0.00000 2.09632 A65 2.09256 0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 0.00000 0.00000 -0.00000 -0.00000 2.09430 A67 2.08891 -0.00000 0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 0.00000 0.00000 0.00000 0.00000 2.10045 A70 2.10635 0.00000 0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09801 -0.00000 0.00000 0.00000 0.00000 2.09801 A73 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 0.00000 -0.00000 -0.00000 3.08184 D3 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D4 3.13553 0.00000 0.00000 -0.00001 -0.00001 3.13553 D5 -2.88480 0.00000 0.00000 -0.00000 -0.00000 -2.88480 D6 -0.78400 -0.00000 0.00000 -0.00001 -0.00001 -0.78400 D7 1.29162 0.00000 0.00000 -0.00000 -0.00000 1.29162 D8 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D9 3.13650 0.00000 0.00000 0.00000 0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 -0.00000 -0.00000 -0.00460 D11 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D12 -0.00373 -0.00000 0.00000 -0.00000 -0.00000 -0.00373 D13 -3.11378 -0.00000 0.00000 -0.00000 -0.00000 -3.11378 D14 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D15 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D16 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D17 -3.13742 0.00000 0.00000 0.00000 0.00000 -3.13742 D18 3.11225 0.00000 0.00000 0.00000 0.00000 3.11225 D19 -0.03070 0.00000 0.00000 0.00000 0.00000 -0.03070 D20 1.78292 0.00000 0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41031 0.00000 0.00000 0.00000 0.00000 -2.41031 D23 -1.32036 0.00000 0.00000 -0.00000 -0.00000 -1.32036 D24 2.84641 0.00000 0.00000 -0.00000 -0.00000 2.84641 D25 0.76959 0.00000 0.00000 -0.00000 -0.00000 0.76959 D26 0.01009 0.00000 0.00000 0.00000 0.00000 0.01009 D27 -3.08039 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00948 D29 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D30 1.13978 -0.00000 0.00000 -0.00000 -0.00000 1.13978 D31 -0.97447 -0.00000 0.00000 -0.00000 -0.00000 -0.97448 D32 -3.02316 -0.00000 0.00000 -0.00000 -0.00000 -3.02317 D33 -3.05173 -0.00000 0.00000 -0.00000 -0.00000 -3.05173 D34 1.11720 -0.00000 0.00000 -0.00000 -0.00000 1.11720 D35 -0.93149 0.00000 0.00000 -0.00000 -0.00000 -0.93149 D36 -0.96409 -0.00000 0.00000 -0.00000 -0.00000 -0.96409 D37 -3.07834 -0.00000 0.00000 -0.00000 -0.00000 -3.07835 D38 1.15615 0.00000 0.00000 -0.00000 -0.00000 1.15615 D39 -0.04414 0.00000 0.00000 -0.00000 -0.00000 -0.04414 D40 -3.12998 0.00000 0.00000 -0.00000 -0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 -0.00000 -0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 -0.00000 -0.00000 -1.08662 D43 -2.18247 -0.00000 0.00000 -0.00000 -0.00000 -2.18247 D44 1.01488 -0.00000 0.00000 -0.00000 -0.00000 1.01488 D45 0.10821 0.00000 0.00000 0.00001 0.00001 0.10821 D46 -3.02646 0.00000 0.00000 0.00000 0.00000 -3.02646 D47 -1.93953 0.00000 0.00000 0.00001 0.00001 -1.93952 D48 1.20899 0.00000 0.00000 0.00000 0.00000 1.20899 D49 2.24434 0.00000 0.00000 0.00001 0.00001 2.24434 D50 -0.89033 0.00000 0.00000 0.00000 0.00000 -0.89033 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02938 0.00000 0.00000 0.00000 0.00000 -0.02938 D53 -0.02218 0.00000 0.00000 -0.00000 -0.00000 -0.02218 D54 3.05854 0.00000 0.00000 0.00000 0.00000 3.05854 D55 0.05641 -0.00000 0.00000 -0.00000 -0.00000 0.05641 D56 -3.12507 -0.00000 0.00000 -0.00000 -0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 -0.00000 0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 -0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 0.00000 0.00000 0.00000 0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 -0.00000 0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 -0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 0.00000 0.00000 -0.04072 D71 0.07909 0.00000 0.00000 -0.00000 -0.00000 0.07909 D72 -3.12045 -0.00000 0.00000 -0.00001 -0.00001 -3.12046 D73 -3.06932 0.00000 0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 0.00000 -0.00000 -0.00000 0.01432 D75 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D76 3.13590 0.00000 0.00000 -0.00000 -0.00000 3.13590 D77 -3.12929 -0.00000 0.00000 0.00001 0.00001 -3.12928 D78 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D79 -3.08412 0.00000 0.00000 0.00006 0.00006 -3.08406 D80 0.05769 0.00000 0.00000 0.00006 0.00006 0.05775 D81 0.06825 0.00000 0.00000 0.00006 0.00006 0.06831 D82 -3.07312 0.00000 0.00000 0.00006 0.00006 -3.07306 D83 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D85 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13415 D87 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D91 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13584 -0.00000 0.00000 -0.00001 -0.00001 3.13584 D94 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.142280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190728 5.351053 7.722665 2 9 0 -0.346950 7.425079 1.447948 3 9 0 2.943233 10.163501 4.810397 4 8 0 2.714653 5.927657 5.037728 5 1 0 1.767617 5.739005 4.987024 6 7 0 5.186636 6.077083 1.638966 7 7 0 4.918796 8.142598 2.524464 8 7 0 4.749104 7.192571 3.471862 9 7 0 1.876159 7.723252 8.748038 10 7 0 -0.092470 9.153325 15.952807 11 6 0 5.178837 7.423000 1.447842 12 6 0 4.908191 5.971372 2.925526 13 6 0 4.407254 7.546920 4.826826 14 6 0 2.904799 7.320188 5.131741 15 6 0 2.007762 8.102990 4.114822 16 6 0 1.191519 7.401601 3.221450 17 6 0 0.433264 8.113959 2.303492 18 6 0 0.411698 9.510701 2.289977 19 6 0 1.249588 10.194608 3.151259 20 6 0 2.041041 9.495568 4.021533 21 6 0 2.552369 7.841327 6.469244 22 6 0 2.197629 7.119385 7.593782 23 6 0 1.760619 5.499356 9.346523 24 6 0 1.637676 6.844250 9.729837 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079372 6.427048 12.139848 27 6 0 0.729132 6.894957 13.396715 28 6 0 0.563739 8.271205 13.604793 29 6 0 0.753134 9.170621 12.545651 30 6 0 1.102742 8.692185 11.293562 31 6 0 0.201933 8.757800 14.899797 32 1 0 5.376363 7.887483 0.491060 33 1 0 4.813706 5.059454 3.496866 34 1 0 1.170337 6.319027 3.182083 35 1 0 -0.304452 10.011261 1.638636 36 1 0 2.563657 8.918916 6.596466 37 1 0 1.608553 4.616559 9.952708 38 1 0 1.207609 5.359019 12.001693 39 1 0 0.584569 6.201377 14.217661 40 1 0 0.625066 10.235072 12.709377 41 1 0 1.250499 9.379868 10.468596 42 1 0 4.662629 8.595004 4.967423 43 1 0 4.987694 6.931704 5.518697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079086 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795685 4.949970 4.248094 0.000000 5 H 2.795221 4.454133 4.581423 0.966973 0.000000 6 N 6.820116 5.698610 5.638230 4.205308 4.797237 7 N 6.500490 5.422343 3.634885 4.010075 4.665982 8 N 5.292051 5.488175 3.725490 2.861981 3.646620 9 N 2.603396 7.636912 4.753786 4.206380 4.253732 10 N 9.349092 14.609672 11.592638 11.722791 11.634685 11 C 7.252252 5.525787 4.880066 4.603861 5.195967 12 C 5.548147 5.649160 4.998774 3.045475 3.763904 13 C 4.256841 5.833877 2.998354 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541274 3.621664 2.367412 2.466480 2.531172 16 C 5.046197 2.347924 3.636117 2.791292 2.492663 17 C 6.331648 1.347310 4.096968 4.178600 3.823905 18 C 7.069775 2.373685 3.631437 5.068722 4.830970 19 C 6.726331 3.622222 2.371105 4.889995 4.846729 20 C 5.558578 4.075875 1.372003 3.770463 3.888277 21 C 2.811283 5.813151 2.880459 2.395352 2.689344 22 C 1.773036 6.658799 4.191635 2.867218 2.980863 23 C 1.686388 8.398675 6.612811 4.433885 4.366086 24 C 2.562079 8.536146 6.076414 4.900604 4.871625 25 C 3.992968 9.760957 7.080473 6.360223 6.307580 26 C 4.680212 10.832691 8.435397 7.305043 7.218724 27 C 6.059270 12.008830 9.450422 8.645844 8.552051 28 C 6.765635 12.220236 9.305063 9.138559 9.062412 29 C 6.317989 11.287874 8.100401 8.410308 8.362894 30 C 5.009809 10.032112 6.898087 7.026829 6.995409 31 C 8.189778 13.528846 10.549253 10.563328 10.479864 32 H 8.299268 5.821149 5.455002 5.621193 6.152455 33 H 4.982210 6.035447 5.592435 2.744824 3.458471 34 H 4.753425 2.555922 4.535917 2.445710 1.987707 35 H 8.059707 2.593550 4.542104 6.111027 5.810107 36 H 3.759927 6.100035 2.209777 3.376403 3.651824 37 H 2.418988 9.167482 7.680710 5.205715 5.093447 38 H 4.390520 10.865854 8.821008 7.147820 7.047238 39 H 6.744462 12.861988 10.476561 9.427796 9.317620 40 H 7.153478 11.647346 8.232431 9.042920 9.008595 41 H 4.965433 9.367237 5.957738 6.599684 6.600827 42 H 4.921876 6.233082 2.332630 3.303679 4.066719 43 H 3.896018 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940199 6.031042 0.000000 10 N 15.563364 14.368533 13.529945 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018148 15.529801 12 C 1.320585 2.207982 1.347263 6.794405 14.312284 13 C 3.595874 2.432566 1.441650 4.670486 12.108489 14 C 4.353340 3.395649 2.484542 3.781291 11.377147 15 C 4.509922 3.317367 2.959260 4.650614 12.068640 16 C 4.496616 3.863607 3.572508 5.578115 12.915287 17 C 5.213924 4.491063 4.565143 6.615646 13.698923 18 C 5.917227 4.715996 5.058030 6.859021 13.676799 19 C 5.894183 4.250495 4.621864 6.150132 12.913753 20 C 5.220865 3.514715 3.597158 5.050558 12.125358 21 C 5.777847 4.609993 3.772378 2.379937 9.932496 22 C 6.743915 5.843774 4.848259 1.341755 8.902515 23 C 8.454454 7.968770 6.805121 2.305916 7.773572 24 C 8.868250 8.023021 6.997469 1.339197 6.859343 25 C 10.290690 9.332237 8.361428 2.437611 5.388118 26 C 11.280985 10.494756 9.443884 3.717444 4.831610 27 C 12.600909 11.718179 10.712211 4.859212 3.508399 28 C 13.014084 11.906165 11.016217 5.060709 2.592666 29 C 12.172991 10.901090 10.110100 4.216388 3.510564 30 C 10.804081 9.579216 8.759212 2.831377 4.832158 31 C 14.418154 13.258059 12.398566 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449198 33 H 2.150916 3.234561 2.134241 6.580259 13.999315 34 H 4.309339 4.220049 3.695216 5.783587 13.142272 35 H 6.754984 5.617732 6.069940 7.780337 14.341426 36 H 6.287515 4.767656 4.185642 2.555686 9.728879 37 H 9.168103 8.863942 7.648547 3.342811 7.712128 38 H 11.123596 10.551733 9.416056 4.077110 5.630122 39 H 13.394702 12.620804 11.567109 5.822464 3.490432 40 H 12.674810 11.249312 10.563911 4.854553 3.493547 41 H 10.215866 8.837220 8.122733 2.469038 5.650794 42 H 4.206321 2.497667 2.052073 4.776757 11.983378 43 H 3.977721 3.230547 2.077140 4.553773 11.815851 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271127 1.549758 0.000000 15 C 4.198914 3.790871 2.563928 1.565752 0.000000 16 C 4.364040 3.993341 3.597124 2.567328 1.398682 17 C 4.871347 5.000258 4.741450 3.838952 2.400017 18 C 5.271934 5.757536 5.124110 4.369156 2.803414 19 C 5.101219 5.592142 4.448442 3.863201 2.424489 20 C 4.556883 4.673514 3.169336 2.590544 1.396096 21 C 5.682237 4.648072 2.494957 1.478076 2.430714 22 C 6.837570 5.518849 3.566689 2.569446 3.620317 23 C 8.818945 7.166534 5.623598 4.731698 5.848990 24 C 9.025864 7.599792 5.674842 4.793183 5.766263 25 C 10.390080 9.024755 6.994569 6.162937 7.041891 26 C 11.494196 9.988554 8.112287 7.296811 8.250560 27 C 12.761437 11.312088 9.348616 8.557110 9.447104 28 C 13.031119 11.756285 9.609886 8.841810 9.600680 29 C 12.074867 10.956573 8.693058 7.938503 8.590274 30 C 10.731430 9.586881 7.351877 6.564893 7.259513 31 C 14.405082 13.164202 10.982518 10.236559 10.954702 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380483 4.185487 34 H 4.504933 3.762743 3.832823 2.794968 2.180322 35 H 6.066461 6.719259 6.199815 5.453710 3.888358 36 H 5.965338 5.259340 2.900491 2.194932 2.670827 37 H 9.641358 7.880635 6.534096 5.677287 6.811423 38 H 11.463614 9.820696 8.154958 7.343219 8.388823 39 H 13.626002 12.093755 10.227961 9.444000 10.378293 40 H 12.468631 11.499915 9.146897 8.432929 8.962367 41 H 10.031708 9.049555 6.719699 5.954914 6.524899 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548724 4.681712 4.983529 4.271323 2.998210 22 C 4.495463 5.664745 6.085909 5.485599 4.293219 23 C 6.438861 7.629044 8.228324 7.790240 6.663623 24 C 6.547427 7.629769 7.997782 7.392781 6.306896 25 C 7.853000 8.845815 9.093905 8.428771 7.421166 26 C 8.972189 10.000852 10.342856 9.747729 8.731991 27 C 10.198358 11.163920 11.415013 10.776267 9.817246 28 C 10.438589 11.303149 11.383521 10.651115 9.773452 29 C 9.500650 10.301489 10.266990 9.463066 8.626986 30 C 8.175114 9.033488 9.067086 8.281059 7.376194 31 C 11.798405 12.614871 12.634019 11.882346 11.057272 32 H 5.020361 5.269766 5.524385 5.424920 5.116107 33 H 4.322238 5.471967 6.375567 6.260367 5.257571 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850463 3.901746 2.689970 37 H 7.296590 8.492563 9.170744 8.803590 7.692244 38 H 9.014714 10.111598 10.591854 10.085378 9.027103 39 H 11.078158 12.067654 12.379465 11.783607 10.813604 40 H 9.918175 10.621599 10.446729 9.578585 8.833487 41 H 7.512532 8.302971 8.222561 7.362555 6.496380 42 H 4.064632 5.021500 5.106626 4.184021 2.928899 43 H 4.461960 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555135 1.471481 0.000000 26 C 6.027077 4.732499 3.021155 2.508767 1.401777 27 C 7.225625 5.990065 4.406328 3.778096 2.422069 28 C 7.419939 6.334710 5.220013 4.266711 2.795453 29 C 6.475105 5.551139 4.972690 3.758088 2.422512 30 C 5.108758 4.166635 3.797094 2.479163 1.402461 31 C 8.799926 7.748875 6.624637 5.696623 4.225387 32 H 6.611790 7.819398 9.858802 10.021034 11.366022 33 H 4.656984 5.279384 6.613119 7.219598 8.664247 34 H 3.877220 4.599889 6.246648 6.585389 7.955005 35 H 6.017044 7.077226 9.166970 8.903335 9.937455 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943571 38 H 6.211136 4.848577 2.715776 2.748125 2.167749 39 H 8.160859 6.878988 5.060031 4.654340 3.405621 40 H 6.955844 6.192720 5.918216 4.626091 3.406605 41 H 4.478480 3.777750 4.071566 2.669275 2.149754 42 H 2.697534 3.892484 6.097640 5.907289 7.101799 43 H 2.767990 3.482193 5.207484 5.381819 6.695860 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501650 13.752737 13.974211 12.974354 11.644974 33 H 9.514027 10.865534 11.425750 10.736408 9.367841 34 H 8.958878 10.240364 10.621292 9.797043 8.451777 35 H 11.181996 12.207869 12.123138 10.990366 9.845697 36 H 6.256325 7.328388 7.316820 6.223677 4.924265 37 H 2.888163 4.222045 5.271224 5.309857 4.320238 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305627 9.455977 9.566081 8.546638 7.259632 43 H 7.705148 8.955438 9.314000 8.504254 7.179221 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844184 4.165237 0.000000 34 H 12.007924 5.233767 3.867783 0.000000 35 H 13.329891 6.172441 7.359956 4.264953 0.000000 36 H 8.634177 6.800820 5.437434 4.512070 5.830896 37 H 6.603193 10.696640 7.221292 6.995126 10.093870 38 H 4.578439 12.500652 9.242605 8.871782 11.459609 39 H 2.673391 14.636386 11.581236 11.051739 13.173361 40 H 2.675690 13.318156 11.366710 10.315138 11.111949 41 H 4.595869 10.899595 8.942451 7.903697 8.988032 42 H 10.889277 4.587791 3.832163 4.534711 6.144795 43 H 10.688461 5.132417 2.761049 4.517449 7.248817 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612731 2.215929 0.000000 39 H 8.329731 4.663691 2.451175 0.000000 40 H 6.546609 6.335153 4.961458 4.306653 0.000000 41 H 4.114638 4.804525 4.303423 4.960016 2.478638 42 H 2.676636 7.071666 8.478779 10.388788 8.884233 43 H 3.314597 6.036469 7.667570 9.777161 9.036075 41 42 43 41 H 0.000000 42 H 6.520854 0.000000 43 H 6.667955 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5116251138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000058 0.000033 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2429 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2779 82. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 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 0.000000207 0.000000028 0.000000050 2 9 -0.000001281 -0.000000146 0.000000593 3 9 -0.000000564 -0.000000075 -0.000000298 4 8 -0.000000434 -0.000000060 -0.000000045 5 1 -0.000000438 -0.000000044 0.000000114 6 7 -0.000001234 -0.000000087 -0.000000659 7 7 -0.000001018 -0.000000021 -0.000000680 8 7 -0.000000801 -0.000000074 -0.000000596 9 7 0.000000416 0.000000028 0.000000069 10 7 0.000002113 0.000000189 0.000000490 11 6 -0.000001290 -0.000000145 -0.000000678 12 6 -0.000000917 -0.000000099 -0.000000646 13 6 -0.000000498 -0.000000018 -0.000000515 14 6 -0.000000434 -0.000000025 -0.000000186 15 6 -0.000000656 -0.000000070 0.000000021 16 6 -0.000000844 -0.000000093 0.000000254 17 6 -0.000001099 -0.000000138 0.000000381 18 6 -0.000001103 -0.000000117 0.000000354 19 6 -0.000000897 -0.000000061 0.000000166 20 6 -0.000000618 -0.000000026 0.000000050 21 6 -0.000000096 0.000000012 -0.000000090 22 6 0.000000163 -0.000000011 -0.000000020 23 6 0.000000610 0.000000066 0.000000127 24 6 0.000000669 0.000000055 0.000000169 25 6 0.000000979 0.000000084 0.000000200 26 6 0.000001226 0.000000128 0.000000269 27 6 0.000001525 0.000000089 0.000000332 28 6 0.000001570 0.000000147 0.000000353 29 6 0.000001326 0.000000133 0.000000267 30 6 0.000001031 0.000000083 0.000000233 31 6 0.000001847 0.000000182 0.000000473 32 1 -0.000001510 -0.000000123 -0.000000752 33 1 -0.000000780 -0.000000054 -0.000000567 34 1 -0.000000872 -0.000000100 0.000000245 35 1 -0.000001256 -0.000000127 0.000000524 36 1 -0.000000083 -0.000000013 -0.000000116 37 1 0.000000725 0.000000070 0.000000185 38 1 0.000001195 0.000000114 0.000000291 39 1 0.000001718 0.000000152 0.000000408 40 1 0.000001348 0.000000127 0.000000306 41 1 0.000000826 0.000000077 0.000000185 42 1 -0.000000465 -0.000000025 -0.000000609 43 1 -0.000000310 -0.000000014 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000015 Search for a local minimum. Step number 40 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 40 DE= -1.55D-11 DEPred=-4.14D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00314 0.00369 0.00612 0.00900 Eigenvalues --- 0.01188 0.01505 0.01527 0.01701 0.01786 Eigenvalues --- 0.01811 0.01840 0.01885 0.02026 0.02063 Eigenvalues --- 0.02064 0.02106 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02221 Eigenvalues --- 0.02298 0.02399 0.02434 0.02475 0.02509 Eigenvalues --- 0.02542 0.03917 0.04650 0.04772 0.05468 Eigenvalues --- 0.05706 0.06280 0.06576 0.07217 0.07329 Eigenvalues --- 0.07757 0.08404 0.09413 0.11775 0.12673 Eigenvalues --- 0.15111 0.15706 0.15848 0.15907 0.15961 Eigenvalues --- 0.15992 0.16004 0.16006 0.16036 0.16083 Eigenvalues --- 0.16245 0.16510 0.18627 0.20831 0.22036 Eigenvalues --- 0.22687 0.22950 0.23163 0.23566 0.23782 Eigenvalues --- 0.23925 0.24218 0.24504 0.24757 0.24968 Eigenvalues --- 0.25078 0.25157 0.25500 0.25808 0.26314 Eigenvalues --- 0.27349 0.28445 0.31787 0.33310 0.34265 Eigenvalues --- 0.34407 0.34745 0.34963 0.35208 0.35319 Eigenvalues --- 0.35356 0.35381 0.35444 0.35540 0.35752 Eigenvalues --- 0.35827 0.35937 0.36339 0.36692 0.39369 Eigenvalues --- 0.40017 0.40733 0.41209 0.41750 0.42373 Eigenvalues --- 0.43003 0.43617 0.44695 0.45507 0.45527 Eigenvalues --- 0.46455 0.46472 0.46664 0.46884 0.48608 Eigenvalues --- 0.49059 0.50234 0.51452 0.51877 0.52159 Eigenvalues --- 0.53483 0.54141 0.54326 0.55743 0.57099 Eigenvalues --- 0.59854 0.66120 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.17348584D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39127 0.60873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 -0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 0.00000 3.18681 R3 2.54605 0.00000 -0.00000 0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 -0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 -0.00000 -0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 0.00000 -0.00000 0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 0.00000 -0.00000 0.00000 -0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 0.00000 2.53072 R15 2.19724 -0.00000 0.00000 -0.00000 0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 -0.00000 0.00000 -0.00000 2.92862 R19 2.05578 0.00000 -0.00000 0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 0.00000 2.95884 R22 2.79316 0.00000 -0.00000 0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 -0.00000 0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 -0.00000 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 R30 2.58584 0.00000 -0.00000 0.00000 0.00000 2.58584 R31 2.61276 -0.00000 0.00000 -0.00000 0.00000 2.61277 R32 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R33 2.65289 -0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 R35 2.78070 0.00000 0.00000 -0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 -0.00000 0.00000 2.64897 R37 2.65027 0.00000 0.00000 -0.00000 0.00000 2.65027 R38 2.61938 -0.00000 -0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 -0.00000 0.00000 -0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R43 2.70219 0.00000 -0.00000 0.00000 0.00000 2.70219 R44 2.61770 -0.00000 -0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 -0.00000 0.00000 1.90559 A3 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 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0.07132 D59 3.14005 0.00000 -0.00000 0.00000 -0.00000 3.14005 D60 -0.05610 0.00000 -0.00000 0.00000 -0.00000 -0.05610 D61 0.05698 0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 0.00000 -0.00000 -3.13917 D63 -3.10978 -0.00000 0.00000 -0.00000 0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 -0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 -0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 -0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 -0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 -0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 -0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 -0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 -0.00000 0.00000 -0.00000 0.00000 3.13590 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D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.076064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190742 5.351052 7.722668 2 9 0 -0.346958 7.425061 1.447961 3 9 0 2.943226 10.163501 4.810394 4 8 0 2.714666 5.927656 5.037731 5 1 0 1.767632 5.739000 4.987027 6 7 0 5.186636 6.077095 1.638959 7 7 0 4.918791 8.142608 2.524459 8 7 0 4.749107 7.192580 3.471857 9 7 0 1.876164 7.723250 8.748038 10 7 0 -0.092480 9.153331 15.952802 11 6 0 5.178831 7.423012 1.447835 12 6 0 4.908196 5.971382 2.925521 13 6 0 4.407259 7.546927 4.826823 14 6 0 2.904806 7.320188 5.131742 15 6 0 2.007762 8.102985 4.114825 16 6 0 1.191519 7.401591 3.221457 17 6 0 0.433256 8.113945 2.303501 18 6 0 0.411684 9.510687 2.289985 19 6 0 1.249574 10.194599 3.151264 20 6 0 2.041033 9.495563 4.021535 21 6 0 2.552376 7.841327 6.469246 22 6 0 2.197638 7.119383 7.593783 23 6 0 1.760629 5.499354 9.346525 24 6 0 1.637681 6.844249 9.729838 25 6 0 1.268970 7.317089 11.073613 26 6 0 1.079329 6.427045 12.139838 27 6 0 0.729086 6.894956 13.396703 28 6 0 0.563735 8.271208 13.604790 29 6 0 0.753173 9.170626 12.545658 30 6 0 1.102783 8.692188 11.293570 31 6 0 0.201925 8.757804 14.899793 32 1 0 5.376352 7.887496 0.491054 33 1 0 4.813717 5.059463 3.496860 34 1 0 1.170342 6.319017 3.182091 35 1 0 -0.304472 10.011243 1.638647 36 1 0 2.563661 8.918916 6.596467 37 1 0 1.608568 4.616557 9.952710 38 1 0 1.207530 5.359013 12.001676 39 1 0 0.584488 6.201374 14.217641 40 1 0 0.625137 10.235080 12.709390 41 1 0 1.250574 9.379873 10.468611 42 1 0 4.662629 8.595012 4.967419 43 1 0 4.987704 6.931714 5.518691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079080 0.000000 3 F 5.675142 5.443374 0.000000 4 O 2.795685 4.949971 4.248095 0.000000 5 H 2.795220 4.454130 4.581423 0.966973 0.000000 6 N 6.820119 5.698610 5.638227 4.205308 4.797234 7 N 6.500492 5.422346 3.634882 4.010076 4.665981 8 N 5.292055 5.488176 3.725488 2.861982 3.646619 9 N 2.603396 7.636905 4.753786 4.206380 4.253732 10 N 9.349093 14.609657 11.592636 11.722791 11.634685 11 C 7.252255 5.525789 4.880062 4.603862 5.195965 12 C 5.548151 5.649160 4.998772 3.045475 3.763902 13 C 4.256845 5.833878 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541271 3.621664 2.367412 2.466480 2.531170 16 C 5.046192 2.347924 3.636117 2.791293 2.492660 17 C 6.331643 1.347310 4.096967 4.178601 3.823903 18 C 7.069770 2.373685 3.631437 5.068722 4.830968 19 C 6.726327 3.622222 2.371105 4.889996 4.846728 20 C 5.558576 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813150 2.880459 2.395352 2.689345 22 C 1.773036 6.658794 4.191636 2.867218 2.980863 23 C 1.686388 8.398665 6.612812 4.433885 4.366085 24 C 2.562079 8.536136 6.076414 4.900603 4.871624 25 C 3.992969 9.760945 7.080473 6.360223 6.307579 26 C 4.680213 10.832662 8.435399 7.305043 7.218717 27 C 6.059271 12.008802 9.450423 8.645844 8.552045 28 C 6.765636 12.220222 9.305061 9.138559 9.062411 29 C 6.317989 11.287876 8.100397 8.410308 8.362900 30 C 5.009809 10.032117 6.898083 7.026829 6.995415 31 C 8.189779 13.528830 10.549250 10.563327 10.479864 32 H 8.299271 5.821151 5.454998 5.621193 6.152453 33 H 4.982215 6.035446 5.592433 2.744823 3.458468 34 H 4.753421 2.555922 4.535917 2.445711 1.987704 35 H 8.059701 2.593550 4.542104 6.111027 5.810105 36 H 3.759927 6.100034 2.209778 3.376403 3.651825 37 H 2.418987 9.167471 7.680710 5.205714 5.093446 38 H 4.390522 10.865812 8.821013 7.147821 7.047227 39 H 6.744463 12.861949 10.476564 9.427796 9.317610 40 H 7.153479 11.647359 8.232424 9.042920 9.008603 41 H 4.965433 9.367258 5.957731 6.599684 6.600839 42 H 4.921879 6.233083 2.332629 3.303679 4.066719 43 H 3.896024 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012993 6.940200 6.031045 0.000000 10 N 15.563367 14.368534 13.529948 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529803 12 C 1.320585 2.207982 1.347263 6.794408 14.312289 13 C 3.595874 2.432566 1.441650 4.670488 12.108493 14 C 4.353340 3.395649 2.484542 3.781291 11.377146 15 C 4.509921 3.317367 2.959260 4.650611 12.068634 16 C 4.496616 3.863608 3.572509 5.578110 12.915277 17 C 5.213923 4.491065 4.565143 6.615639 13.698910 18 C 5.917226 4.715997 5.058031 6.859014 13.676785 19 C 5.894181 4.250495 4.621864 6.150127 12.913742 20 C 5.220863 3.514713 3.597157 5.050555 12.125351 21 C 5.777847 4.609992 3.772378 2.379937 9.932495 22 C 6.743917 5.843775 4.848261 1.341754 8.902515 23 C 8.454459 7.968773 6.805125 2.305916 7.773574 24 C 8.868254 8.023023 6.997473 1.339197 6.859343 25 C 10.290694 9.332240 8.361432 2.437611 5.388118 26 C 11.280997 10.494767 9.443898 3.717445 4.831610 27 C 12.600921 11.718189 10.712223 4.859212 3.508399 28 C 13.014088 11.906166 11.016221 5.060708 2.592666 29 C 12.172987 10.901083 10.110095 4.216387 3.510564 30 C 10.804077 9.579209 8.759206 2.831376 4.832158 31 C 14.418157 13.258061 12.398569 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580262 13.999322 34 H 4.309339 4.220051 3.695218 5.783582 13.142264 35 H 6.754983 5.617734 6.069940 7.780329 14.341408 36 H 6.287514 4.767655 4.185642 2.555685 9.728877 37 H 9.168108 8.863945 7.648551 3.342811 7.712132 38 H 11.123616 10.551753 9.416079 4.077112 5.630121 39 H 13.394718 12.620819 11.567127 5.822464 3.490432 40 H 12.674801 11.249299 10.563899 4.854551 3.493547 41 H 10.215854 8.837205 8.122718 2.469035 5.650793 42 H 4.206321 2.497667 2.052072 4.776760 11.983381 43 H 3.977722 3.230547 2.077140 4.553778 11.815859 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993341 3.597125 2.567328 1.398682 17 C 4.871348 5.000257 4.741451 3.838953 2.400017 18 C 5.271934 5.757535 5.124111 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556881 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648072 2.494958 1.478076 2.430713 22 C 6.837571 5.518851 3.566692 2.569447 3.620314 23 C 8.818948 7.166539 5.623603 4.731698 5.848987 24 C 9.025867 7.599796 5.674846 4.793184 5.766259 25 C 10.390083 9.024760 6.994574 6.162937 7.041887 26 C 11.494207 9.988568 8.112302 7.296813 8.250551 27 C 12.761446 11.312100 9.348630 8.557112 9.447095 28 C 13.031121 11.756290 9.609890 8.841810 9.600675 29 C 12.074861 10.956570 8.693052 7.938500 8.590273 30 C 10.731424 9.586876 7.351870 6.564890 7.259512 31 C 14.405083 13.164207 10.982522 10.236558 10.954696 32 H 1.081754 3.133256 4.455785 5.288324 4.952328 33 H 3.149313 1.080255 2.849822 3.380482 4.185486 34 H 4.504934 3.762743 3.832824 2.794969 2.180322 35 H 6.066462 6.719258 6.199816 5.453710 3.888358 36 H 5.965337 5.259339 2.900490 2.194932 2.670827 37 H 9.641362 7.880640 6.534100 5.677287 6.811420 38 H 11.463632 9.820719 8.154983 7.343224 8.388812 39 H 13.626017 12.093773 10.227980 9.444002 10.378282 40 H 12.468620 11.499906 9.146884 8.432926 8.962368 41 H 10.031695 9.049543 6.719682 5.954910 6.524904 42 H 3.745333 3.333630 1.087871 2.177641 2.831489 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681711 4.983527 4.271321 2.998209 22 C 4.495460 5.664740 6.085905 5.485595 4.293217 23 C 6.438855 7.629036 8.228316 7.790235 6.663619 24 C 6.547421 7.629761 7.997773 7.392774 6.306892 25 C 7.852993 8.845804 9.093895 8.428763 7.421161 26 C 8.972171 10.000828 10.342833 9.747713 8.731983 27 C 10.198341 11.163896 11.414989 10.776251 9.817237 28 C 10.438581 11.303137 11.383507 10.651105 9.773446 29 C 9.500650 10.301490 10.266989 9.463063 8.626983 30 C 8.175116 9.033491 9.067088 8.281059 7.376192 31 C 11.798396 12.614858 12.634005 11.882335 11.057265 32 H 5.020362 5.269767 5.524385 5.424918 5.116104 33 H 4.322237 5.471965 6.375565 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850462 3.901745 2.689970 37 H 7.296583 8.492555 9.170736 8.803585 7.692241 38 H 9.014689 10.111565 10.591822 10.085358 9.027093 39 H 11.078135 12.067623 12.379434 11.783586 10.813593 40 H 9.918182 10.621608 10.446737 9.578588 8.833487 41 H 7.512545 8.302988 8.222577 7.362564 6.496384 42 H 4.064633 5.021502 5.106627 4.184022 2.928899 43 H 4.461961 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530198 2.225305 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027079 4.732500 3.021156 2.508768 1.401777 27 C 7.225626 5.990066 4.406329 3.778097 2.422070 28 C 7.419939 6.334710 5.220015 4.266712 2.795454 29 C 6.475102 5.551138 4.972691 3.758088 2.422512 30 C 5.108756 4.166634 3.797095 2.479163 1.402461 31 C 8.799925 7.748875 6.624639 5.696624 4.225388 32 H 6.611789 7.819398 9.858805 10.021036 11.366024 33 H 4.656984 5.279387 6.613125 7.219604 8.664253 34 H 3.877219 4.599886 6.246642 6.585383 7.954998 35 H 6.017042 7.077221 9.166960 8.903324 9.937442 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489366 1.081626 2.239002 2.943573 38 H 6.211141 4.848580 2.715776 2.748126 2.167749 39 H 8.160862 6.878989 5.060031 4.654340 3.405621 40 H 6.955840 6.192718 5.918218 4.626091 3.406605 41 H 4.478475 3.777748 4.071567 2.669275 2.149754 42 H 2.697534 3.892486 6.097644 5.907294 7.101803 43 H 2.767991 3.482198 5.207492 5.381828 6.695868 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501660 13.752745 13.974212 12.974347 11.644968 33 H 9.514043 10.865548 11.425757 10.736406 9.367838 34 H 8.958861 10.240347 10.621285 9.797045 8.451780 35 H 11.181967 12.207840 12.123122 10.990365 9.845700 36 H 6.256327 7.328390 7.316818 6.223672 4.924261 37 H 2.888164 4.222047 5.271228 5.309861 4.320242 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305643 9.455992 9.566084 8.546630 7.259623 43 H 7.705172 8.955460 9.314009 8.504249 7.179213 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844190 4.165237 0.000000 34 H 12.007916 5.233768 3.867783 0.000000 35 H 13.329874 6.172441 7.359955 4.264953 0.000000 36 H 8.634175 6.800818 5.437434 4.512070 5.830896 37 H 6.603196 10.696643 7.221298 6.995120 10.093860 38 H 4.578439 12.500669 9.242630 8.871756 11.459570 39 H 2.673391 14.636399 11.581256 11.051716 13.173323 40 H 2.675690 13.318144 11.366703 10.315146 11.111959 41 H 4.595869 10.899582 8.942440 7.903711 8.988051 42 H 10.889280 4.587791 3.832163 4.534713 6.144796 43 H 10.688469 5.132417 2.761050 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612736 2.215927 0.000000 39 H 8.329734 4.663692 2.451174 0.000000 40 H 6.546602 6.335158 4.961458 4.306653 0.000000 41 H 4.114630 4.804529 4.303424 4.960016 2.478637 42 H 2.676635 7.071670 8.478806 10.388809 8.884215 43 H 3.314597 6.036476 7.667607 9.777190 9.036060 41 42 43 41 H 0.000000 42 H 6.520831 0.000000 43 H 6.667933 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148743 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117726964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000035 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2035 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3192 1093. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000205 0.000000011 0.000000044 2 9 -0.000001272 -0.000000135 0.000000600 3 9 -0.000000519 -0.000000047 -0.000000249 4 8 -0.000000422 -0.000000041 -0.000000092 5 1 -0.000000443 -0.000000046 0.000000136 6 7 -0.000001220 -0.000000116 -0.000000680 7 7 -0.000001030 -0.000000091 -0.000000647 8 7 -0.000000803 -0.000000069 -0.000000605 9 7 0.000000433 0.000000037 0.000000055 10 7 0.000002111 0.000000188 0.000000492 11 6 -0.000001282 -0.000000081 -0.000000705 12 6 -0.000000932 -0.000000056 -0.000000589 13 6 -0.000000485 -0.000000038 -0.000000531 14 6 -0.000000405 -0.000000035 -0.000000164 15 6 -0.000000661 -0.000000066 0.000000022 16 6 -0.000000873 -0.000000082 0.000000221 17 6 -0.000001084 -0.000000114 0.000000397 18 6 -0.000001096 -0.000000137 0.000000369 19 6 -0.000000905 -0.000000089 0.000000149 20 6 -0.000000677 -0.000000060 -0.000000007 21 6 -0.000000106 -0.000000008 -0.000000099 22 6 0.000000160 0.000000025 0.000000018 23 6 0.000000586 0.000000054 0.000000141 24 6 0.000000666 0.000000062 0.000000138 25 6 0.000000982 0.000000085 0.000000212 26 6 0.000001239 0.000000114 0.000000289 27 6 0.000001532 0.000000146 0.000000353 28 6 0.000001566 0.000000142 0.000000355 29 6 0.000001301 0.000000112 0.000000301 30 6 0.000001010 0.000000098 0.000000228 31 6 0.000001865 0.000000167 0.000000429 32 1 -0.000001505 -0.000000123 -0.000000767 33 1 -0.000000783 -0.000000059 -0.000000566 34 1 -0.000000865 -0.000000094 0.000000263 35 1 -0.000001250 -0.000000135 0.000000524 36 1 -0.000000084 -0.000000002 -0.000000124 37 1 0.000000733 0.000000061 0.000000200 38 1 0.000001213 0.000000106 0.000000275 39 1 0.000001728 0.000000156 0.000000401 40 1 0.000001338 0.000000119 0.000000298 41 1 0.000000819 0.000000075 0.000000170 42 1 -0.000000465 -0.000000025 -0.000000609 43 1 -0.000000321 -0.000000008 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000007 Search for a local minimum. Step number 41 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 41 DE= 2.73D-12 DEPred=-6.08D-12 R=-4.49D-01 Trust test=-4.49D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00051 0.00306 0.00371 0.00602 0.00893 Eigenvalues --- 0.01188 0.01502 0.01526 0.01699 0.01786 Eigenvalues --- 0.01813 0.01864 0.01883 0.02026 0.02063 Eigenvalues --- 0.02064 0.02099 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02177 0.02200 0.02207 0.02227 Eigenvalues --- 0.02297 0.02398 0.02433 0.02475 0.02509 Eigenvalues --- 0.02544 0.03925 0.04647 0.04772 0.05469 Eigenvalues --- 0.05700 0.06314 0.06576 0.07188 0.07324 Eigenvalues --- 0.07742 0.08404 0.09409 0.11718 0.12662 Eigenvalues --- 0.15050 0.15720 0.15842 0.15905 0.15960 Eigenvalues --- 0.15992 0.16003 0.16006 0.16037 0.16079 Eigenvalues --- 0.16248 0.16516 0.18597 0.20923 0.22036 Eigenvalues --- 0.22683 0.22944 0.23157 0.23570 0.23781 Eigenvalues --- 0.23917 0.24202 0.24511 0.24755 0.24974 Eigenvalues --- 0.25080 0.25158 0.25500 0.25808 0.26304 Eigenvalues --- 0.27347 0.28461 0.31776 0.33312 0.34266 Eigenvalues --- 0.34409 0.34748 0.34964 0.35208 0.35319 Eigenvalues --- 0.35357 0.35385 0.35444 0.35540 0.35752 Eigenvalues --- 0.35828 0.35938 0.36370 0.36704 0.39403 Eigenvalues --- 0.40028 0.40929 0.41218 0.41793 0.42374 Eigenvalues --- 0.42957 0.43546 0.44699 0.45508 0.45520 Eigenvalues --- 0.46445 0.46492 0.46671 0.46884 0.48581 Eigenvalues --- 0.49070 0.50282 0.51464 0.51893 0.52188 Eigenvalues --- 0.53447 0.54160 0.54349 0.55767 0.57103 Eigenvalues --- 0.59864 0.66193 1.26394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.42469593D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.13806223D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59271 -0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66186 0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 0.00000 0.00000 2.56897 R8 2.49554 0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 -0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 -0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 0.00000 0.00000 -0.00000 -0.00000 2.53072 R15 2.19724 -0.00000 0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 -0.00000 0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 0.00000 0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 -0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61277 0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 0.00000 0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 R35 2.78070 0.00000 0.00000 -0.00000 -0.00000 2.78070 R36 2.64897 0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 0.00000 0.00000 -0.00000 -0.00000 2.65027 R38 2.61938 -0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 0.00000 0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R43 2.70219 -0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 -0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04952 -0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90559 -0.00000 0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 -0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21590 -0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 0.00000 0.00000 0.00000 0.00000 2.14168 A15 1.95935 -0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87823 0.00000 0.00000 0.00000 0.00000 1.87823 A17 1.90789 0.00000 0.00000 -0.00000 -0.00000 1.90789 A18 1.92102 0.00000 0.00000 -0.00000 -0.00000 1.92102 A19 1.88391 -0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 -0.00000 0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 0.00000 -0.00000 -0.00000 1.95365 A23 1.95710 -0.00000 0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 -0.00000 0.00000 -0.00000 -0.00000 1.93317 A25 1.93651 0.00000 0.00000 -0.00000 -0.00000 1.93651 A26 1.84921 -0.00000 0.00000 0.00000 0.00000 1.84921 A27 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A28 2.12755 -0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06171 -0.00000 0.00000 0.00000 0.00000 2.06171 A30 2.07607 -0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 0.00000 0.00000 -0.00000 -0.00000 2.13608 A32 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A33 2.06472 -0.00000 0.00000 0.00000 0.00000 2.06472 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07052 0.00000 0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 A38 2.14522 -0.00000 0.00000 0.00000 0.00000 2.14522 A39 2.08749 -0.00000 0.00000 0.00000 0.00000 2.08749 A40 2.05201 0.00000 0.00000 0.00000 0.00000 2.05201 A41 2.09129 -0.00000 0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 0.00000 0.00000 -0.00000 -0.00000 2.13919 A43 2.23073 0.00000 0.00000 -0.00000 -0.00000 2.23073 A44 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 A45 2.01069 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2.09426 A64 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A65 2.09256 -0.00000 0.00000 -0.00000 -0.00000 2.09256 A66 2.09430 0.00000 0.00000 -0.00000 -0.00000 2.09430 A67 2.08891 0.00000 0.00000 -0.00000 -0.00000 2.08891 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 -0.00000 0.00000 0.00000 0.00000 2.10045 A70 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 0.00000 0.00000 0.00000 0.00000 2.07882 A72 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A73 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14137 0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 0.00000 -0.00000 -0.00000 3.08184 D3 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D4 3.13553 0.00000 0.00000 -0.00000 -0.00000 3.13553 D5 -2.88480 0.00000 0.00000 -0.00000 -0.00000 -2.88480 D6 -0.78400 -0.00000 0.00000 -0.00000 -0.00000 -0.78400 D7 1.29162 -0.00000 0.00000 -0.00000 -0.00000 1.29162 D8 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D9 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 -0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D12 -0.00373 -0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 -0.00000 0.00000 -0.00000 -0.00000 -3.11378 D14 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D15 -3.13347 0.00000 0.00000 -0.00000 -0.00000 -3.13347 D16 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 0.00000 0.00000 0.00000 3.11225 D19 -0.03070 0.00000 0.00000 0.00000 0.00000 -0.03070 D20 1.78292 0.00000 0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41031 0.00000 0.00000 0.00000 0.00000 -2.41031 D23 -1.32036 0.00000 0.00000 -0.00000 -0.00000 -1.32036 D24 2.84641 0.00000 0.00000 -0.00000 -0.00000 2.84641 D25 0.76959 0.00000 0.00000 -0.00000 -0.00000 0.76959 D26 0.01009 0.00000 0.00000 0.00000 0.00000 0.01009 D27 -3.08038 0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00948 D29 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D30 1.13978 0.00000 0.00000 -0.00000 -0.00000 1.13978 D31 -0.97447 -0.00000 0.00000 -0.00000 -0.00000 -0.97447 D32 -3.02317 -0.00000 0.00000 -0.00000 -0.00000 -3.02317 D33 -3.05173 0.00000 0.00000 -0.00000 -0.00000 -3.05173 D34 1.11720 -0.00000 0.00000 -0.00000 -0.00000 1.11720 D35 -0.93149 0.00000 0.00000 -0.00000 -0.00000 -0.93149 D36 -0.96409 0.00000 0.00000 -0.00000 -0.00000 -0.96409 D37 -3.07834 -0.00000 0.00000 -0.00000 -0.00000 -3.07834 D38 1.15615 0.00000 0.00000 -0.00000 -0.00000 1.15615 D39 -0.04414 0.00000 0.00000 -0.00000 -0.00000 -0.04414 D40 -3.12998 0.00000 0.00000 -0.00000 -0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 -0.00000 -0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 -0.00000 -0.00000 -1.08662 D43 -2.18247 0.00000 0.00000 -0.00000 -0.00000 -2.18247 D44 1.01488 0.00000 0.00000 -0.00000 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-3.10978 0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 -0.00000 0.00000 -0.00000 -0.00000 0.08714 D66 -2.99744 -0.00000 0.00000 -0.00000 -0.00000 -2.99744 D67 -0.03817 0.00000 0.00000 0.00000 0.00000 -0.03817 D68 3.04366 0.00000 0.00000 0.00000 0.00000 3.04366 D69 3.06011 -0.00000 0.00000 0.00000 0.00000 3.06011 D70 -0.04072 0.00000 0.00000 0.00000 0.00000 -0.04072 D71 0.07909 0.00000 0.00000 -0.00000 -0.00000 0.07909 D72 -3.12046 0.00000 0.00000 -0.00001 -0.00001 -3.12046 D73 -3.06932 0.00000 0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 0.00000 -0.00000 -0.00000 0.01432 D75 0.00454 -0.00000 0.00000 0.00000 0.00000 0.00454 D76 3.13590 -0.00000 0.00000 -0.00000 -0.00000 3.13590 D77 -3.12928 0.00000 0.00000 0.00001 0.00001 -3.12928 D78 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D79 -3.08410 0.00000 0.00000 0.00006 0.00006 -3.08404 D80 0.05771 0.00000 0.00000 0.00005 0.00005 0.05777 D81 0.06827 0.00000 0.00000 0.00006 0.00006 0.06833 D82 -3.07310 0.00000 0.00000 0.00006 0.00006 -3.07304 D83 -3.13892 -0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00000 0.00000 0.00000 0.00767 D85 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00000 0.00001 0.00001 -3.13414 D87 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 0.00000 -0.00000 -0.00000 3.14059 D91 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13584 0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.514685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190721 5.351053 7.722663 2 9 0 -0.346946 7.425087 1.447942 3 9 0 2.943236 10.163501 4.810398 4 8 0 2.714646 5.927657 5.037727 5 1 0 1.767611 5.739008 4.987022 6 7 0 5.186634 6.077078 1.638968 7 7 0 4.918799 8.142593 2.524467 8 7 0 4.749103 7.192567 3.471864 9 7 0 1.876157 7.723252 8.748038 10 7 0 -0.092466 9.153323 15.952810 11 6 0 5.178839 7.422996 1.447844 12 6 0 4.908187 5.971368 2.925529 13 6 0 4.407252 7.546916 4.826828 14 6 0 2.904796 7.320188 5.131741 15 6 0 2.007762 8.102992 4.114820 16 6 0 1.191520 7.401605 3.221446 17 6 0 0.433268 8.113965 2.303487 18 6 0 0.411705 9.510707 2.289972 19 6 0 1.249595 10.194612 3.151257 20 6 0 2.041044 9.495570 4.021532 21 6 0 2.552366 7.841328 6.469244 22 6 0 2.197624 7.119385 7.593781 23 6 0 1.760614 5.499356 9.346522 24 6 0 1.637673 6.844250 9.729837 25 6 0 1.268968 7.317090 11.073614 26 6 0 1.079392 6.427049 12.139853 27 6 0 0.729153 6.894957 13.396720 28 6 0 0.563741 8.271204 13.604795 29 6 0 0.753115 9.170619 12.545648 30 6 0 1.102723 8.692183 11.293558 31 6 0 0.201936 8.757798 14.899800 32 1 0 5.376368 7.887478 0.491064 33 1 0 4.813699 5.059450 3.496868 34 1 0 1.170336 6.319031 3.182079 35 1 0 -0.304443 10.011269 1.638630 36 1 0 2.563656 8.918917 6.596466 37 1 0 1.608545 4.616560 9.952707 38 1 0 1.207645 5.359022 12.001701 39 1 0 0.584606 6.201378 14.217670 40 1 0 0.625033 10.235069 12.709372 41 1 0 1.250465 9.379866 10.468589 42 1 0 4.662629 8.595000 4.967426 43 1 0 4.987690 6.931700 5.518699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079089 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795684 4.949970 4.248095 0.000000 5 H 2.795222 4.454133 4.581423 0.966973 0.000000 6 N 6.820114 5.698608 5.638231 4.205308 4.797236 7 N 6.500488 5.422342 3.634886 4.010076 4.665982 8 N 5.292049 5.488173 3.725491 2.861982 3.646620 9 N 2.603396 7.636916 4.753786 4.206380 4.253733 10 N 9.349091 14.609680 11.592640 11.722791 11.634687 11 C 7.252251 5.525786 4.880067 4.603861 5.195967 12 C 5.548145 5.649159 4.998775 3.045474 3.763903 13 C 4.256840 5.833876 2.998354 2.351891 3.203420 14 C 3.331707 4.914795 2.861672 1.408594 1.953014 15 C 4.541274 3.621664 2.367412 2.466480 2.531172 16 C 5.046199 2.347924 3.636117 2.791293 2.492663 17 C 6.331650 1.347310 4.096968 4.178601 3.823905 18 C 7.069777 2.373685 3.631437 5.068722 4.830970 19 C 6.726332 3.622222 2.371105 4.889995 4.846729 20 C 5.558579 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813152 2.880459 2.395352 2.689344 22 C 1.773036 6.658801 4.191635 2.867218 2.980863 23 C 1.686388 8.398679 6.612811 4.433885 4.366088 24 C 2.562079 8.536151 6.076414 4.900603 4.871626 25 C 3.992968 9.760963 7.080474 6.360223 6.307581 26 C 4.680212 10.832705 8.435396 7.305042 7.218728 27 C 6.059269 12.008844 9.450422 8.645844 8.552055 28 C 6.765635 12.220243 9.305064 9.138559 9.062413 29 C 6.317988 11.287874 8.100404 8.410308 8.362893 30 C 5.009808 10.032110 6.898090 7.026829 6.995407 31 C 8.189778 13.528853 10.549254 10.563327 10.479866 32 H 8.299267 5.821147 5.455003 5.621193 6.152454 33 H 4.982208 6.035445 5.592435 2.744823 3.458470 34 H 4.753427 2.555922 4.535917 2.445710 1.987708 35 H 8.059709 2.593550 4.542104 6.111027 5.810107 36 H 3.759927 6.100035 2.209777 3.376403 3.651824 37 H 2.418988 9.167486 7.680710 5.205714 5.093449 38 H 4.390520 10.865873 8.821005 7.147820 7.047245 39 H 6.744462 12.862006 10.476561 9.427796 9.317625 40 H 7.153478 11.647340 8.232434 9.042920 9.008592 41 H 4.965432 9.367227 5.957742 6.599684 6.600823 42 H 4.921875 6.233081 2.332630 3.303679 4.066719 43 H 3.896016 6.728509 3.889219 2.531040 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012991 6.940198 6.031041 0.000000 10 N 15.563362 14.368533 13.529943 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018147 15.529801 12 C 1.320585 2.207982 1.347263 6.794404 14.312282 13 C 3.595874 2.432566 1.441650 4.670484 12.108488 14 C 4.353340 3.395650 2.484542 3.781291 11.377148 15 C 4.509922 3.317367 2.959260 4.650616 12.068644 16 C 4.496615 3.863606 3.572507 5.578118 12.915291 17 C 5.213923 4.491063 4.565142 6.615649 13.698930 18 C 5.917226 4.715996 5.058030 6.859025 13.676807 19 C 5.894182 4.250495 4.621864 6.150135 12.913759 20 C 5.220865 3.514715 3.597158 5.050560 12.125362 21 C 5.777847 4.609993 3.772378 2.379937 9.932496 22 C 6.743914 5.843774 4.848258 1.341755 8.902515 23 C 8.454452 7.968768 6.805119 2.305916 7.773572 24 C 8.868249 8.023019 6.997467 1.339197 6.859343 25 C 10.290688 9.332236 8.361426 2.437611 5.388118 26 C 11.280980 10.494751 9.443878 3.717444 4.831610 27 C 12.600904 11.718175 10.712205 4.859212 3.508399 28 C 13.014082 11.906164 11.016216 5.060709 2.592666 29 C 12.172993 10.901093 10.110102 4.216389 3.510564 30 C 10.804083 9.579220 8.759215 2.831378 4.832158 31 C 14.418152 13.258059 12.398564 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449198 33 H 2.150916 3.234561 2.134241 6.580257 13.999312 34 H 4.309337 4.220048 3.695215 5.783590 13.142276 35 H 6.754982 5.617732 6.069939 7.780342 14.341435 36 H 6.287515 4.767657 4.185643 2.555686 9.728880 37 H 9.168101 8.863940 7.648545 3.342811 7.712127 38 H 11.123587 10.551724 9.416046 4.077109 5.630122 39 H 13.394694 12.620798 11.567101 5.822463 3.490432 40 H 12.674814 11.249318 10.563916 4.854554 3.493547 41 H 10.215871 8.837227 8.122740 2.469039 5.650794 42 H 4.206321 2.497667 2.052073 4.776756 11.983377 43 H 3.977721 3.230547 2.077140 4.553770 11.815848 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790871 2.563928 1.565752 0.000000 16 C 4.364039 3.993340 3.597124 2.567328 1.398682 17 C 4.871346 5.000257 4.741450 3.838952 2.400017 18 C 5.271934 5.757535 5.124110 4.369156 2.803414 19 C 5.101219 5.592142 4.448442 3.863201 2.424489 20 C 4.556883 4.673514 3.169336 2.590544 1.396096 21 C 5.682237 4.648071 2.494957 1.478076 2.430715 22 C 6.837570 5.518847 3.566688 2.569446 3.620318 23 C 8.818943 7.166531 5.623596 4.731697 5.848992 24 C 9.025863 7.599790 5.674839 4.793183 5.766265 25 C 10.390079 9.024753 6.994567 6.162937 7.041894 26 C 11.494191 9.988548 8.112280 7.296810 8.250565 27 C 12.761433 11.312082 9.348610 8.557109 9.447109 28 C 13.031118 11.756283 9.609884 8.841810 9.600683 29 C 12.074869 10.956575 8.693061 7.938504 8.590275 30 C 10.731432 9.586883 7.351881 6.564894 7.259513 31 C 14.405081 13.164200 10.982517 10.236559 10.954705 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380482 4.185486 34 H 4.504931 3.762741 3.832822 2.794968 2.180322 35 H 6.066460 6.719258 6.199815 5.453710 3.888358 36 H 5.965339 5.259340 2.900491 2.194932 2.670827 37 H 9.641357 7.880633 6.534094 5.677287 6.811425 38 H 11.463605 9.820686 8.154947 7.343217 8.388829 39 H 13.625996 12.093747 10.227952 9.443999 10.378299 40 H 12.468637 11.499919 9.146903 8.432931 8.962366 41 H 10.031714 9.049561 6.719708 5.954916 6.524897 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390438 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548725 4.681713 4.983530 4.271323 2.998210 22 C 4.495465 5.664747 6.085911 5.485600 4.293220 23 C 6.438864 7.629048 8.228328 7.790243 6.663624 24 C 6.547431 7.629774 7.997786 7.392784 6.306897 25 C 7.853004 8.845820 9.093911 8.428775 7.421168 26 C 8.972197 10.000863 10.342868 9.747737 8.731995 27 C 10.198366 11.163931 11.415024 10.776275 9.817250 28 C 10.438594 11.303155 11.383527 10.651120 9.773455 29 C 9.500650 10.301489 10.266991 9.463067 8.626988 30 C 8.175113 9.033487 9.067086 8.281059 7.376195 31 C 11.798410 12.614877 12.634026 11.882352 11.057275 32 H 5.020360 5.269765 5.524384 5.424920 5.116107 33 H 4.322237 5.471965 6.375566 6.260366 5.257571 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946613 4.859647 4.850463 3.901746 2.689970 37 H 7.296592 8.492567 9.170747 8.803593 7.692245 38 H 9.014725 10.111613 10.591868 10.085388 9.027108 39 H 11.078169 12.067669 12.379480 11.783617 10.813609 40 H 9.918173 10.621595 10.446726 9.578584 8.833488 41 H 7.512527 8.302963 8.222554 7.362551 6.496379 42 H 4.064632 5.021500 5.106626 4.184021 2.928899 43 H 4.461960 5.698956 6.165678 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555135 1.471481 0.000000 26 C 6.027076 4.732499 3.021155 2.508767 1.401777 27 C 7.225624 5.990065 4.406327 3.778096 2.422069 28 C 7.419940 6.334710 5.220013 4.266711 2.795453 29 C 6.475106 5.551140 4.972689 3.758088 2.422512 30 C 5.108760 4.166636 3.797093 2.479163 1.402461 31 C 8.799926 7.748876 6.624637 5.696623 4.225387 32 H 6.611790 7.819397 9.858801 10.021033 11.366021 33 H 4.656984 5.279383 6.613116 7.219596 8.664244 34 H 3.877221 4.599891 6.246651 6.585392 7.955009 35 H 6.017045 7.077228 9.166974 8.903340 9.937462 36 H 1.085132 2.089720 4.461062 3.870362 4.928176 37 H 4.839880 3.489367 1.081626 2.239001 2.943570 38 H 6.211134 4.848576 2.715776 2.748125 2.167749 39 H 8.160858 6.878987 5.060031 4.654339 3.405621 40 H 6.955846 6.192721 5.918216 4.626091 3.406605 41 H 4.478482 3.777751 4.071565 2.669275 2.149754 42 H 2.697534 3.892483 6.097638 5.907287 7.101797 43 H 2.767989 3.482191 5.207481 5.381816 6.695856 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501646 13.752733 13.974211 12.974356 11.644977 33 H 9.514020 10.865527 11.425747 10.736409 9.367843 34 H 8.958887 10.240372 10.621296 9.797043 8.451776 35 H 11.182009 12.207883 12.123147 10.990367 9.845697 36 H 6.256324 7.328388 7.316821 6.223679 4.924267 37 H 2.888163 4.222044 5.271223 5.309855 4.320237 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305619 9.455971 9.566079 8.546642 7.259637 43 H 7.705138 8.955429 9.313997 8.504257 7.179225 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844181 4.165237 0.000000 34 H 12.007928 5.233765 3.867781 0.000000 35 H 13.329900 6.172439 7.359955 4.264953 0.000000 36 H 8.634178 6.800820 5.437434 4.512070 5.830897 37 H 6.603191 10.696639 7.221289 6.995129 10.093874 38 H 4.578439 12.500644 9.242594 8.871794 11.459627 39 H 2.673391 14.636380 11.581227 11.051750 13.173379 40 H 2.675690 13.318161 11.366714 10.315134 11.111946 41 H 4.595869 10.899601 8.942456 7.903692 8.988024 42 H 10.889276 4.587791 3.832163 4.534711 6.144794 43 H 10.688457 5.132417 2.761050 4.517449 7.248817 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612728 2.215930 0.000000 39 H 8.329730 4.663691 2.451175 0.000000 40 H 6.546612 6.335151 4.961458 4.306653 0.000000 41 H 4.114642 4.804523 4.303423 4.960016 2.478638 42 H 2.676636 7.071664 8.478767 10.388778 8.884241 43 H 3.314597 6.036466 7.667553 9.777147 9.036083 41 42 43 41 H 0.000000 42 H 6.520864 0.000000 43 H 6.667966 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148746 0.0583568 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5115860383 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000051 0.000029 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1702 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2175 1843. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000202 0.000000023 0.000000066 2 9 -0.000001284 -0.000000149 0.000000589 3 9 -0.000000528 -0.000000055 -0.000000263 4 8 -0.000000434 -0.000000054 -0.000000072 5 1 -0.000000438 -0.000000047 0.000000125 6 7 -0.000001217 -0.000000094 -0.000000687 7 7 -0.000001036 -0.000000064 -0.000000665 8 7 -0.000000787 -0.000000059 -0.000000605 9 7 0.000000426 0.000000020 0.000000053 10 7 0.000002113 0.000000188 0.000000487 11 6 -0.000001284 -0.000000122 -0.000000685 12 6 -0.000000940 -0.000000072 -0.000000616 13 6 -0.000000500 -0.000000031 -0.000000521 14 6 -0.000000415 -0.000000005 -0.000000197 15 6 -0.000000644 -0.000000118 0.000000054 16 6 -0.000000845 -0.000000088 0.000000246 17 6 -0.000001091 -0.000000123 0.000000379 18 6 -0.000001103 -0.000000129 0.000000356 19 6 -0.000000912 -0.000000029 0.000000150 20 6 -0.000000653 -0.000000054 0.000000022 21 6 -0.000000107 0.000000008 -0.000000102 22 6 0.000000153 0.000000005 0.000000017 23 6 0.000000612 0.000000065 0.000000111 24 6 0.000000666 0.000000057 0.000000164 25 6 0.000000975 0.000000091 0.000000200 26 6 0.000001229 0.000000120 0.000000261 27 6 0.000001515 0.000000101 0.000000345 28 6 0.000001571 0.000000135 0.000000353 29 6 0.000001330 0.000000137 0.000000274 30 6 0.000001037 0.000000075 0.000000219 31 6 0.000001850 0.000000184 0.000000479 32 1 -0.000001510 -0.000000126 -0.000000755 33 1 -0.000000781 -0.000000059 -0.000000564 34 1 -0.000000872 -0.000000094 0.000000256 35 1 -0.000001257 -0.000000134 0.000000528 36 1 -0.000000083 -0.000000007 -0.000000118 37 1 0.000000728 0.000000074 0.000000184 38 1 0.000001196 0.000000113 0.000000288 39 1 0.000001717 0.000000153 0.000000405 40 1 0.000001349 0.000000127 0.000000307 41 1 0.000000828 0.000000076 0.000000186 42 1 -0.000000462 -0.000000028 -0.000000610 43 1 -0.000000314 -0.000000012 -0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002113 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000015 Search for a local minimum. Step number 42 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 42 DE= -1.82D-11 DEPred=-3.51D-12 R= 5.18D+00 Trust test= 5.18D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00050 0.00313 0.00371 0.00618 0.00889 Eigenvalues --- 0.01185 0.01505 0.01527 0.01701 0.01786 Eigenvalues --- 0.01811 0.01836 0.01884 0.02027 0.02063 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02178 0.02200 0.02207 0.02224 Eigenvalues --- 0.02299 0.02400 0.02436 0.02474 0.02509 Eigenvalues --- 0.02543 0.03921 0.04653 0.04771 0.05463 Eigenvalues --- 0.05702 0.06287 0.06580 0.07214 0.07331 Eigenvalues --- 0.07733 0.08404 0.09409 0.11821 0.12663 Eigenvalues --- 0.15082 0.15713 0.15847 0.15902 0.15960 Eigenvalues --- 0.15993 0.16004 0.16006 0.16038 0.16080 Eigenvalues --- 0.16239 0.16510 0.18620 0.20822 0.22035 Eigenvalues --- 0.22690 0.22945 0.23141 0.23562 0.23781 Eigenvalues --- 0.23926 0.24225 0.24522 0.24757 0.24967 Eigenvalues --- 0.25078 0.25162 0.25507 0.25808 0.26318 Eigenvalues --- 0.27349 0.28481 0.31755 0.33348 0.34269 Eigenvalues --- 0.34403 0.34751 0.34964 0.35209 0.35319 Eigenvalues --- 0.35355 0.35382 0.35444 0.35541 0.35752 Eigenvalues --- 0.35828 0.35941 0.36338 0.36700 0.39392 Eigenvalues --- 0.40036 0.40698 0.41225 0.41754 0.42375 Eigenvalues --- 0.42994 0.43642 0.44699 0.45513 0.45537 Eigenvalues --- 0.46447 0.46460 0.46673 0.46892 0.48598 Eigenvalues --- 0.49042 0.50162 0.51427 0.51854 0.52162 Eigenvalues --- 0.53442 0.54146 0.54316 0.55796 0.57135 Eigenvalues --- 0.59846 0.66235 1.26392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.96393583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33420 0.66580 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 -0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 0.00000 3.18681 R3 2.54605 0.00000 -0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 -0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 -0.00000 -0.00000 0.00000 -0.00000 2.56897 R8 2.49554 -0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 0.00000 -0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 0.00000 2.49598 R11 2.54596 0.00000 -0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 -0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 -0.00000 0.00000 -0.00000 0.00000 2.53072 R15 2.19724 -0.00000 0.00000 -0.00000 0.00000 2.19724 R16 2.04422 -0.00000 -0.00000 0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 -0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 -0.00000 -0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 -0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 0.00000 2.95884 R22 2.79316 0.00000 -0.00000 0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 -0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 -0.00000 0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 -0.00000 2.61274 R29 2.05943 0.00000 0.00000 -0.00000 0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61276 0.00000 0.00000 0.00000 0.00000 2.61277 R32 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65289 -0.00000 0.00000 -0.00000 0.00000 2.65289 R34 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 0.00000 -0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 -0.00000 0.00000 -0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R43 2.70219 0.00000 -0.00000 0.00000 0.00000 2.70219 R44 2.61770 0.00000 -0.00000 0.00000 -0.00000 2.61770 R45 2.04952 0.00000 -0.00000 0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90559 0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 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0.00000 2.10876 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 -0.00000 0.00000 -0.00000 0.00000 2.08963 A62 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A63 2.09426 -0.00000 0.00000 -0.00000 0.00000 2.09426 A64 2.09632 -0.00000 -0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 -0.00000 0.00000 -0.00000 0.00000 2.08891 A68 2.09383 -0.00000 -0.00000 0.00000 -0.00000 2.09383 A69 2.10045 0.00000 -0.00000 0.00000 -0.00000 2.10045 A70 2.10635 0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 0.00000 -0.00000 0.00000 -0.00000 2.07882 A72 2.09801 -0.00000 -0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 0.00000 0.00000 0.00000 3.14137 D1 -0.00634 0.00000 0.00000 -0.00000 0.00000 -0.00634 D2 3.08184 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13553 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0.07132 D59 3.14005 0.00000 -0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 -0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 -0.00000 0.00000 0.00000 0.00000 -3.10978 D64 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 -0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 -0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 -0.00000 0.00000 -0.00000 0.00000 3.13590 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D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 -0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D104 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.753335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190735 5.351052 7.722666 2 9 0 -0.346954 7.425069 1.447956 3 9 0 2.943230 10.163501 4.810395 4 8 0 2.714660 5.927656 5.037730 5 1 0 1.767625 5.739002 4.987025 6 7 0 5.186635 6.077090 1.638962 7 7 0 4.918794 8.142603 2.524462 8 7 0 4.749106 7.192575 3.471859 9 7 0 1.876162 7.723251 8.748038 10 7 0 -0.092476 9.153328 15.952804 11 6 0 5.178833 7.423007 1.447838 12 6 0 4.908193 5.971377 2.925523 13 6 0 4.407257 7.546923 4.826824 14 6 0 2.904803 7.320188 5.131742 15 6 0 2.007762 8.102987 4.114824 16 6 0 1.191519 7.401596 3.221454 17 6 0 0.433260 8.113952 2.303497 18 6 0 0.411691 9.510694 2.289982 19 6 0 1.249581 10.194603 3.151262 20 6 0 2.041037 9.495565 4.021534 21 6 0 2.552373 7.841327 6.469245 22 6 0 2.197634 7.119384 7.593783 23 6 0 1.760624 5.499355 9.346524 24 6 0 1.637678 6.844249 9.729838 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079350 6.427047 12.139843 27 6 0 0.729108 6.894957 13.396709 28 6 0 0.563736 8.271207 13.604792 29 6 0 0.753153 9.170624 12.545654 30 6 0 1.102763 8.692186 11.293566 31 6 0 0.201928 8.757802 14.899795 32 1 0 5.376357 7.887491 0.491057 33 1 0 4.813711 5.059459 3.496862 34 1 0 1.170340 6.319022 3.182088 35 1 0 -0.304463 10.011251 1.638642 36 1 0 2.563660 8.918916 6.596467 37 1 0 1.608560 4.616558 9.952709 38 1 0 1.207568 5.359016 12.001684 39 1 0 0.584527 6.201376 14.217651 40 1 0 0.625102 10.235076 12.709384 41 1 0 1.250538 9.379871 10.468603 42 1 0 4.662629 8.595008 4.967421 43 1 0 4.987700 6.931709 5.518693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079082 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795685 4.949970 4.248095 0.000000 5 H 2.795221 4.454131 4.581423 0.966973 0.000000 6 N 6.820118 5.698609 5.638228 4.205308 4.797235 7 N 6.500491 5.422345 3.634883 4.010076 4.665981 8 N 5.292053 5.488175 3.725489 2.861982 3.646619 9 N 2.603396 7.636908 4.753786 4.206380 4.253733 10 N 9.349092 14.609663 11.592637 11.722791 11.634686 11 C 7.252254 5.525788 4.880064 4.603862 5.195965 12 C 5.548150 5.649159 4.998772 3.045475 3.763902 13 C 4.256844 5.833877 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531171 16 C 5.046194 2.347924 3.636117 2.791293 2.492661 17 C 6.331645 1.347310 4.096967 4.178601 3.823903 18 C 7.069772 2.373685 3.631437 5.068722 4.830968 19 C 6.726328 3.622222 2.371105 4.889996 4.846728 20 C 5.558576 4.075876 1.372003 3.770464 3.888276 21 C 2.811283 5.813150 2.880459 2.395352 2.689345 22 C 1.773036 6.658796 4.191635 2.867218 2.980863 23 C 1.686388 8.398669 6.612811 4.433885 4.366086 24 C 2.562079 8.536140 6.076414 4.900603 4.871625 25 C 3.992969 9.760950 7.080473 6.360223 6.307580 26 C 4.680213 10.832675 8.435398 7.305043 7.218721 27 C 6.059270 12.008815 9.450423 8.645844 8.552048 28 C 6.765636 12.220228 9.305062 9.138559 9.062412 29 C 6.317989 11.287875 8.100399 8.410308 8.362898 30 C 5.009809 10.032114 6.898085 7.026829 6.995412 31 C 8.189779 13.528837 10.549252 10.563327 10.479865 32 H 8.299270 5.821150 5.454999 5.621194 6.152453 33 H 4.982213 6.035445 5.592434 2.744823 3.458469 34 H 4.753422 2.555922 4.535917 2.445711 1.987705 35 H 8.059703 2.593550 4.542104 6.111027 5.810105 36 H 3.759927 6.100035 2.209777 3.376403 3.651825 37 H 2.418988 9.167475 7.680710 5.205714 5.093447 38 H 4.390521 10.865832 8.821011 7.147820 7.047233 39 H 6.744463 12.861967 10.476563 9.427796 9.317616 40 H 7.153478 11.647352 8.232427 9.042920 9.008600 41 H 4.965433 9.367247 5.957734 6.599684 6.600834 42 H 4.921878 6.233083 2.332630 3.303679 4.066719 43 H 3.896022 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012993 6.940199 6.031044 0.000000 10 N 15.563366 14.368534 13.529947 7.604558 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529802 12 C 1.320585 2.207982 1.347263 6.794407 14.312287 13 C 3.595874 2.432566 1.441650 4.670487 12.108491 14 C 4.353340 3.395650 2.484542 3.781291 11.377147 15 C 4.509921 3.317367 2.959259 4.650612 12.068637 16 C 4.496615 3.863608 3.572508 5.578112 12.915282 17 C 5.213923 4.491065 4.565143 6.615642 13.698916 18 C 5.917225 4.715997 5.058030 6.859017 13.676791 19 C 5.894181 4.250495 4.621864 6.150129 12.913747 20 C 5.220863 3.514714 3.597157 5.050557 12.125354 21 C 5.777847 4.609993 3.772378 2.379937 9.932495 22 C 6.743916 5.843775 4.848260 1.341755 8.902515 23 C 8.454457 7.968772 6.805123 2.305916 7.773573 24 C 8.868253 8.023022 6.997472 1.339197 6.859343 25 C 10.290692 9.332239 8.361430 2.437611 5.388118 26 C 11.280992 10.494762 9.443892 3.717445 4.831610 27 C 12.600916 11.718184 10.712217 4.859212 3.508399 28 C 13.014086 11.906166 11.016219 5.060709 2.592666 29 C 12.172989 10.901086 10.110098 4.216388 3.510564 30 C 10.804079 9.579213 8.759209 2.831376 4.832158 31 C 14.418156 13.258060 12.398568 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449198 33 H 2.150916 3.234561 2.134241 6.580261 13.999319 34 H 4.309338 4.220051 3.695217 5.783585 13.142268 35 H 6.754982 5.617733 6.069940 7.780333 14.341416 36 H 6.287514 4.767656 4.185642 2.555685 9.728878 37 H 9.168106 8.863944 7.648550 3.342811 7.712130 38 H 11.123606 10.551744 9.416068 4.077111 5.630121 39 H 13.394710 12.620812 11.567119 5.822464 3.490432 40 H 12.674805 11.249305 10.563905 4.854552 3.493547 41 H 10.215860 8.837212 8.122726 2.469036 5.650794 42 H 4.206321 2.497667 2.052072 4.776759 11.983380 43 H 3.977721 3.230547 2.077140 4.553776 11.815856 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993340 3.597124 2.567328 1.398682 17 C 4.871347 5.000257 4.741451 3.838953 2.400017 18 C 5.271934 5.757535 5.124111 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556882 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648072 2.494958 1.478076 2.430714 22 C 6.837571 5.518850 3.566691 2.569446 3.620315 23 C 8.818947 7.166537 5.623601 4.731698 5.848988 24 C 9.025866 7.599794 5.674844 4.793183 5.766261 25 C 10.390082 9.024758 6.994572 6.162937 7.041889 26 C 11.494202 9.988562 8.112295 7.296812 8.250555 27 C 12.761442 11.312095 9.348623 8.557111 9.447099 28 C 13.031120 11.756288 9.609888 8.841810 9.600677 29 C 12.074864 10.956572 8.693055 7.938501 8.590273 30 C 10.731427 9.586879 7.351874 6.564891 7.259512 31 C 14.405083 13.164205 10.982520 10.236558 10.954699 32 H 1.081754 3.133256 4.455785 5.288324 4.952328 33 H 3.149313 1.080255 2.849822 3.380482 4.185485 34 H 4.504933 3.762742 3.832823 2.794969 2.180322 35 H 6.066461 6.719258 6.199816 5.453710 3.888358 36 H 5.965337 5.259339 2.900491 2.194932 2.670827 37 H 9.641361 7.880638 6.534098 5.677287 6.811421 38 H 11.463624 9.820708 8.154971 7.343222 8.388817 39 H 13.626010 12.093765 10.227971 9.444001 10.378287 40 H 12.468625 11.499910 9.146891 8.432928 8.962367 41 H 10.031701 9.049549 6.719691 5.954912 6.524901 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153858 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681712 4.983528 4.271322 2.998209 22 C 4.495461 5.664742 6.085906 5.485597 4.293218 23 C 6.438857 7.629039 8.228320 7.790237 6.663621 24 C 6.547424 7.629764 7.997776 7.392777 6.306893 25 C 7.852996 8.845809 9.093899 8.428767 7.421163 26 C 8.972179 10.000839 10.342844 9.747720 8.731987 27 C 10.198349 11.163907 11.415000 10.776258 9.817241 28 C 10.438584 11.303142 11.383513 10.651109 9.773449 29 C 9.500650 10.301489 10.266989 9.463064 8.626984 30 C 8.175114 9.033489 9.067087 8.281058 7.376193 31 C 11.798400 12.614863 12.634011 11.882340 11.057268 32 H 5.020361 5.269766 5.524385 5.424919 5.116105 33 H 4.322236 5.471965 6.375565 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850462 3.901746 2.689970 37 H 7.296585 8.492558 9.170739 8.803587 7.692242 38 H 9.014701 10.111580 10.591837 10.085367 9.027098 39 H 11.078146 12.067638 12.379448 11.783596 10.813598 40 H 9.918178 10.621603 10.446732 9.578586 8.833487 41 H 7.512539 8.302979 8.222568 7.362559 6.496382 42 H 4.064633 5.021501 5.106627 4.184022 2.928899 43 H 4.461961 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027078 4.732500 3.021155 2.508768 1.401777 27 C 7.225625 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795454 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108757 4.166635 3.797094 2.479163 1.402461 31 C 8.799925 7.748875 6.624638 5.696624 4.225388 32 H 6.611789 7.819398 9.858804 10.021035 11.366023 33 H 4.656984 5.279386 6.613123 7.219602 8.664251 34 H 3.877220 4.599888 6.246644 6.585385 7.955001 35 H 6.017043 7.077223 9.166964 8.903328 9.937448 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239002 2.943572 38 H 6.211139 4.848579 2.715776 2.748126 2.167749 39 H 8.160861 6.878988 5.060031 4.654340 3.405621 40 H 6.955842 6.192719 5.918217 4.626091 3.406605 41 H 4.478477 3.777749 4.071567 2.669275 2.149754 42 H 2.697534 3.892486 6.097642 5.907292 7.101801 43 H 2.767990 3.482196 5.207489 5.381824 6.695865 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501656 13.752742 13.974212 12.974350 11.644971 33 H 9.514036 10.865542 11.425754 10.736408 9.367840 34 H 8.958869 10.240355 10.621288 9.797044 8.451778 35 H 11.181980 12.207854 12.123129 10.990365 9.845698 36 H 6.256326 7.328389 7.316819 6.223674 4.924263 37 H 2.888164 4.222046 5.271226 5.309859 4.320240 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305635 9.455985 9.566083 8.546634 7.259628 43 H 7.705161 8.955450 9.314005 8.504252 7.179218 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844188 4.165237 0.000000 34 H 12.007920 5.233767 3.867782 0.000000 35 H 13.329881 6.172441 7.359954 4.264953 0.000000 36 H 8.634176 6.800819 5.437434 4.512070 5.830896 37 H 6.603194 10.696642 7.221296 6.995122 10.093863 38 H 4.578439 12.500661 9.242619 8.871769 11.459588 39 H 2.673391 14.636393 11.581247 11.051727 13.173341 40 H 2.675690 13.318149 11.366707 10.315141 11.111953 41 H 4.595869 10.899588 8.942446 7.903704 8.988041 42 H 10.889279 4.587791 3.832163 4.534712 6.144796 43 H 10.688466 5.132417 2.761050 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612734 2.215928 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546605 6.335156 4.961458 4.306653 0.000000 41 H 4.114634 4.804527 4.303424 4.960016 2.478638 42 H 2.676635 7.071668 8.478794 10.388799 8.884224 43 H 3.314597 6.036473 7.667590 9.777177 9.036068 41 42 43 41 H 0.000000 42 H 6.520842 0.000000 43 H 6.667945 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148744 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117276734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000034 -0.000020 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2909 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1959 1842. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000000017 0.000000040 2 9 -0.000001280 -0.000000141 0.000000591 3 9 -0.000000525 -0.000000053 -0.000000254 4 8 -0.000000427 -0.000000044 -0.000000094 5 1 -0.000000437 -0.000000045 0.000000135 6 7 -0.000001224 -0.000000101 -0.000000669 7 7 -0.000001030 -0.000000072 -0.000000665 8 7 -0.000000800 -0.000000068 -0.000000596 9 7 0.000000433 0.000000040 0.000000061 10 7 0.000002109 0.000000191 0.000000498 11 6 -0.000001280 -0.000000101 -0.000000701 12 6 -0.000000928 -0.000000076 -0.000000613 13 6 -0.000000492 -0.000000032 -0.000000518 14 6 -0.000000415 -0.000000035 -0.000000163 15 6 -0.000000664 -0.000000051 0.000000018 16 6 -0.000000862 -0.000000087 0.000000234 17 6 -0.000001084 -0.000000119 0.000000396 18 6 -0.000001095 -0.000000121 0.000000366 19 6 -0.000000893 -0.000000098 0.000000163 20 6 -0.000000678 -0.000000060 -0.000000004 21 6 -0.000000105 -0.000000003 -0.000000099 22 6 0.000000165 0.000000021 -0.000000003 23 6 0.000000585 0.000000053 0.000000145 24 6 0.000000662 0.000000060 0.000000150 25 6 0.000000980 0.000000086 0.000000215 26 6 0.000001238 0.000000115 0.000000282 27 6 0.000001529 0.000000147 0.000000353 28 6 0.000001564 0.000000146 0.000000362 29 6 0.000001305 0.000000111 0.000000303 30 6 0.000001015 0.000000093 0.000000228 31 6 0.000001870 0.000000161 0.000000415 32 1 -0.000001507 -0.000000123 -0.000000760 33 1 -0.000000783 -0.000000057 -0.000000565 34 1 -0.000000866 -0.000000093 0.000000262 35 1 -0.000001255 -0.000000135 0.000000522 36 1 -0.000000083 -0.000000007 -0.000000123 37 1 0.000000734 0.000000061 0.000000201 38 1 0.000001212 0.000000107 0.000000275 39 1 0.000001727 0.000000155 0.000000401 40 1 0.000001339 0.000000118 0.000000298 41 1 0.000000820 0.000000075 0.000000171 42 1 -0.000000464 -0.000000025 -0.000000611 43 1 -0.000000319 -0.000000010 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002109 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000021 RMS 0.000000005 Search for a local minimum. Step number 43 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 43 DE= 2.64D-11 DEPred=-7.75D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00052 0.00309 0.00372 0.00601 0.00884 Eigenvalues --- 0.01187 0.01503 0.01526 0.01698 0.01786 Eigenvalues --- 0.01814 0.01865 0.01886 0.02028 0.02063 Eigenvalues --- 0.02065 0.02097 0.02127 0.02132 0.02168 Eigenvalues --- 0.02171 0.02178 0.02200 0.02207 0.02229 Eigenvalues --- 0.02297 0.02398 0.02436 0.02474 0.02510 Eigenvalues --- 0.02545 0.03929 0.04650 0.04771 0.05467 Eigenvalues --- 0.05706 0.06319 0.06580 0.07183 0.07324 Eigenvalues --- 0.07717 0.08404 0.09407 0.11714 0.12651 Eigenvalues --- 0.15026 0.15723 0.15845 0.15902 0.15960 Eigenvalues --- 0.15993 0.16004 0.16006 0.16038 0.16076 Eigenvalues --- 0.16247 0.16522 0.18591 0.20936 0.22035 Eigenvalues --- 0.22686 0.22938 0.23139 0.23567 0.23781 Eigenvalues --- 0.23915 0.24203 0.24527 0.24761 0.24975 Eigenvalues --- 0.25079 0.25161 0.25512 0.25808 0.26310 Eigenvalues --- 0.27350 0.28495 0.31751 0.33338 0.34259 Eigenvalues --- 0.34406 0.34753 0.34964 0.35209 0.35319 Eigenvalues --- 0.35357 0.35386 0.35443 0.35542 0.35754 Eigenvalues --- 0.35829 0.35940 0.36376 0.36713 0.39423 Eigenvalues --- 0.40044 0.40951 0.41233 0.41800 0.42375 Eigenvalues --- 0.42941 0.43555 0.44709 0.45510 0.45536 Eigenvalues --- 0.46444 0.46478 0.46674 0.46888 0.48578 Eigenvalues --- 0.49073 0.50226 0.51484 0.51869 0.52180 Eigenvalues --- 0.53424 0.54165 0.54337 0.55809 0.57133 Eigenvalues --- 0.59855 0.66242 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.52925014D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75586 0.24414 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 -0.00000 0.00000 3.35055 R2 3.18681 0.00000 -0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59271 -0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 0.00000 1.82731 R6 2.66186 0.00000 -0.00000 0.00000 0.00000 2.66186 R7 2.56897 0.00000 0.00000 -0.00000 0.00000 2.56897 R8 2.49554 -0.00000 -0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 -0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 0.00000 0.00000 0.00000 0.00000 2.53555 R14 2.53072 0.00000 -0.00000 0.00000 -0.00000 2.53072 R15 2.19724 0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 -0.00000 0.00000 0.00000 0.00000 2.92862 R19 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R20 2.06498 -0.00000 -0.00000 0.00000 0.00000 2.06498 R21 2.95884 0.00000 -0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 -0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 -0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 -0.00000 -0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 0.00000 -0.00000 0.00000 -0.00000 2.04751 R27 2.63990 0.00000 -0.00000 0.00000 -0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 R30 2.58584 -0.00000 -0.00000 0.00000 -0.00000 2.58584 R31 2.61277 -0.00000 -0.00000 -0.00000 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1.78545 -0.00000 0.00000 -0.00000 -0.00000 1.78545 A5 1.91544 0.00000 -0.00000 0.00000 0.00000 1.91544 A6 2.11240 0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 -0.00000 -0.00000 0.00000 0.00000 2.25483 A8 1.95837 0.00000 -0.00000 0.00000 -0.00000 1.95837 A9 2.01078 0.00000 -0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 -0.00000 -0.00000 0.00000 -0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 -0.00000 0.00000 -0.00000 0.00000 1.95935 A16 1.87823 0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 -0.00000 -0.00000 0.00000 -0.00000 1.90789 A18 1.92102 0.00000 -0.00000 0.00000 -0.00000 1.92102 A19 1.88391 -0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 -0.00000 0.00000 1.91335 A21 1.83627 -0.00000 -0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 0.00000 -0.00000 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-0.00413 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D97 3.13899 -0.00000 -0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 -0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 0.00000 -3.14103 D101 -3.14090 -0.00000 -0.00000 -0.00000 -0.00000 -3.14090 D102 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 -0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.579843D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190732 5.351053 7.722665 2 9 0 -0.346952 7.425074 1.447952 3 9 0 2.943231 10.163501 4.810396 4 8 0 2.714657 5.927656 5.037729 5 1 0 1.767621 5.739004 4.987024 6 7 0 5.186635 6.077087 1.638963 7 7 0 4.918795 8.142601 2.524463 8 7 0 4.749105 7.192573 3.471860 9 7 0 1.876160 7.723251 8.748038 10 7 0 -0.092473 9.153327 15.952806 11 6 0 5.178835 7.423004 1.447840 12 6 0 4.908191 5.971375 2.925524 13 6 0 4.407256 7.546922 4.826825 14 6 0 2.904801 7.320188 5.131742 15 6 0 2.007762 8.102988 4.114823 16 6 0 1.191519 7.401598 3.221452 17 6 0 0.433262 8.113955 2.303494 18 6 0 0.411695 9.510697 2.289979 19 6 0 1.249584 10.194605 3.151260 20 6 0 2.041039 9.495566 4.021533 21 6 0 2.552371 7.841327 6.469245 22 6 0 2.197631 7.119384 7.593782 23 6 0 1.760622 5.499355 9.346523 24 6 0 1.637677 6.844249 9.729838 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079360 6.427047 12.139846 27 6 0 0.729119 6.894957 13.396712 28 6 0 0.563738 8.271206 13.604793 29 6 0 0.753144 9.170623 12.545653 30 6 0 1.102753 8.692186 11.293564 31 6 0 0.201930 8.757801 14.899796 32 1 0 5.376360 7.887487 0.491059 33 1 0 4.813708 5.059457 3.496864 34 1 0 1.170339 6.319024 3.182085 35 1 0 -0.304458 10.011255 1.638639 36 1 0 2.563659 8.918916 6.596467 37 1 0 1.608557 4.616558 9.952708 38 1 0 1.207587 5.359018 12.001688 39 1 0 0.584546 6.201376 14.217655 40 1 0 0.625085 10.235074 12.709381 41 1 0 1.250520 9.379870 10.468600 42 1 0 4.662629 8.595006 4.967422 43 1 0 4.987697 6.931707 5.518695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079084 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795684 4.949970 4.248095 0.000000 5 H 2.795221 4.454131 4.581422 0.966973 0.000000 6 N 6.820117 5.698609 5.638229 4.205308 4.797235 7 N 6.500491 5.422344 3.634884 4.010076 4.665981 8 N 5.292052 5.488175 3.725489 2.861982 3.646619 9 N 2.603396 7.636910 4.753786 4.206380 4.253733 10 N 9.349092 14.609668 11.592638 11.722791 11.634686 11 C 7.252253 5.525787 4.880065 4.603862 5.195966 12 C 5.548148 5.649159 4.998773 3.045475 3.763902 13 C 4.256843 5.833877 2.998353 2.351891 3.203420 14 C 3.331707 4.914795 2.861672 1.408594 1.953014 15 C 4.541273 3.621664 2.367412 2.466480 2.531171 16 C 5.046195 2.347924 3.636117 2.791293 2.492661 17 C 6.331646 1.347310 4.096967 4.178601 3.823904 18 C 7.069773 2.373685 3.631437 5.068722 4.830969 19 C 6.726329 3.622222 2.371105 4.889996 4.846728 20 C 5.558577 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813151 2.880459 2.395352 2.689345 22 C 1.773036 6.658797 4.191635 2.867218 2.980863 23 C 1.686388 8.398672 6.612811 4.433884 4.366087 24 C 2.562079 8.536143 6.076414 4.900603 4.871625 25 C 3.992969 9.760954 7.080473 6.360223 6.307581 26 C 4.680213 10.832683 8.435398 7.305042 7.218723 27 C 6.059270 12.008822 9.450423 8.645844 8.552050 28 C 6.765636 12.220232 9.305062 9.138559 9.062412 29 C 6.317989 11.287875 8.100401 8.410308 8.362897 30 C 5.009809 10.032113 6.898087 7.026829 6.995411 31 C 8.189779 13.528841 10.549252 10.563327 10.479865 32 H 8.299269 5.821149 5.455000 5.621193 6.152453 33 H 4.982212 6.035445 5.592434 2.744823 3.458468 34 H 4.753424 2.555922 4.535917 2.445710 1.987706 35 H 8.059705 2.593550 4.542104 6.111027 5.810106 36 H 3.759927 6.100035 2.209777 3.376403 3.651825 37 H 2.418988 9.167478 7.680710 5.205714 5.093447 38 H 4.390521 10.865842 8.821009 7.147820 7.047236 39 H 6.744463 12.861977 10.476562 9.427796 9.317618 40 H 7.153478 11.647349 8.232429 9.042920 9.008598 41 H 4.965433 9.367242 5.957736 6.599684 6.600831 42 H 4.921877 6.233082 2.332630 3.303679 4.066719 43 H 3.896020 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940199 6.031043 0.000000 10 N 15.563365 14.368534 13.529946 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018148 15.529802 12 C 1.320585 2.207982 1.347263 6.794406 14.312286 13 C 3.595874 2.432566 1.441650 4.670486 12.108490 14 C 4.353340 3.395650 2.484542 3.781291 11.377147 15 C 4.509921 3.317367 2.959259 4.650613 12.068639 16 C 4.496615 3.863607 3.572508 5.578114 12.915284 17 C 5.213923 4.491064 4.565142 6.615644 13.698919 18 C 5.917225 4.715997 5.058030 6.859019 13.676795 19 C 5.894181 4.250495 4.621864 6.150131 12.913750 20 C 5.220863 3.514714 3.597157 5.050557 12.125356 21 C 5.777847 4.609993 3.772378 2.379937 9.932496 22 C 6.743915 5.843775 4.848259 1.341755 8.902515 23 C 8.454456 7.968771 6.805122 2.305916 7.773573 24 C 8.868252 8.023022 6.997471 1.339197 6.859343 25 C 10.290691 9.332238 8.361429 2.437611 5.388118 26 C 11.280989 10.494759 9.443888 3.717445 4.831610 27 C 12.600913 11.718182 10.712214 4.859212 3.508399 28 C 13.014085 11.906165 11.016218 5.060709 2.592666 29 C 12.172990 10.901088 10.110099 4.216388 3.510564 30 C 10.804080 9.579215 8.759211 2.831377 4.832158 31 C 14.418155 13.258060 12.398567 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969731 16.449198 33 H 2.150916 3.234561 2.134241 6.580260 13.999317 34 H 4.309338 4.220050 3.695216 5.783586 13.142270 35 H 6.754982 5.617733 6.069940 7.780335 14.341421 36 H 6.287514 4.767656 4.185642 2.555685 9.728878 37 H 9.168105 8.863943 7.648548 3.342811 7.712129 38 H 11.123601 10.551739 9.416063 4.077111 5.630122 39 H 13.394706 12.620809 11.567114 5.822464 3.490432 40 H 12.674807 11.249309 10.563908 4.854553 3.493547 41 H 10.215863 8.837216 8.122729 2.469037 5.650794 42 H 4.206321 2.497667 2.052072 4.776758 11.983379 43 H 3.977721 3.230547 2.077140 4.553775 11.815854 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993340 3.597124 2.567328 1.398682 17 C 4.871347 5.000257 4.741450 3.838953 2.400017 18 C 5.271934 5.757534 5.124110 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556882 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648071 2.494958 1.478076 2.430714 22 C 6.837570 5.518849 3.566690 2.569446 3.620316 23 C 8.818946 7.166535 5.623599 4.731698 5.848989 24 C 9.025865 7.599793 5.674843 4.793183 5.766262 25 C 10.390081 9.024757 6.994571 6.162937 7.041890 26 C 11.494199 9.988559 8.112291 7.296811 8.250558 27 C 12.761440 11.312091 9.348620 8.557110 9.447102 28 C 13.031119 11.756287 9.609887 8.841810 9.600679 29 C 12.074865 10.956572 8.693057 7.938502 8.590274 30 C 10.731428 9.586880 7.351876 6.564892 7.259513 31 C 14.405082 13.164203 10.982519 10.236558 10.954701 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380482 4.185485 34 H 4.504933 3.762742 3.832823 2.794969 2.180322 35 H 6.066461 6.719257 6.199816 5.453710 3.888358 36 H 5.965338 5.259339 2.900491 2.194932 2.670827 37 H 9.641360 7.880637 6.534097 5.677287 6.811422 38 H 11.463619 9.820703 8.154965 7.343220 8.388820 39 H 13.626006 12.093760 10.227966 9.444001 10.378290 40 H 12.468628 11.499912 9.146894 8.432928 8.962367 41 H 10.031704 9.049552 6.719695 5.954913 6.524901 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548724 4.681712 4.983528 4.271322 2.998209 22 C 4.495462 5.664743 6.085908 5.485597 4.293218 23 C 6.438859 7.629041 8.228322 7.790238 6.663622 24 C 6.547426 7.629767 7.997779 7.392779 6.306894 25 C 7.852998 8.845812 9.093902 8.428769 7.421164 26 C 8.972184 10.000845 10.342850 9.747725 8.731989 27 C 10.198354 11.163913 11.415006 10.776263 9.817244 28 C 10.438587 11.303145 11.383517 10.651112 9.773450 29 C 9.500650 10.301489 10.266990 9.463065 8.626985 30 C 8.175114 9.033489 9.067087 8.281059 7.376193 31 C 11.798403 12.614867 12.634015 11.882343 11.057270 32 H 5.020361 5.269766 5.524385 5.424919 5.116106 33 H 4.322236 5.471964 6.375565 6.260365 5.257570 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859647 4.850463 3.901746 2.689970 37 H 7.296587 8.492560 9.170741 8.803588 7.692243 38 H 9.014707 10.111588 10.591845 10.085373 9.027101 39 H 11.078152 12.067646 12.379456 11.783601 10.813601 40 H 9.918177 10.621602 10.446731 9.578586 8.833487 41 H 7.512536 8.302975 8.222565 7.362557 6.496381 42 H 4.064632 5.021501 5.106627 4.184022 2.928899 43 H 4.461960 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027077 4.732500 3.021155 2.508767 1.401777 27 C 7.225625 5.990065 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795453 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108758 4.166635 3.797094 2.479163 1.402461 31 C 8.799926 7.748875 6.624638 5.696624 4.225387 32 H 6.611789 7.819398 9.858803 10.021035 11.366023 33 H 4.656984 5.279385 6.613121 7.219600 8.664249 34 H 3.877220 4.599889 6.246646 6.585387 7.955003 35 H 6.017044 7.077224 9.166967 8.903331 9.937451 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943572 38 H 6.211138 4.848578 2.715777 2.748126 2.167749 39 H 8.160860 6.878988 5.060031 4.654340 3.405621 40 H 6.955843 6.192720 5.918217 4.626091 3.406605 41 H 4.478478 3.777749 4.071566 2.669275 2.149754 42 H 2.697534 3.892485 6.097641 5.907291 7.101800 43 H 2.767990 3.482195 5.207487 5.381822 6.695863 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501653 13.752740 13.974212 12.974352 11.644972 33 H 9.514031 10.865538 11.425752 10.736408 9.367841 34 H 8.958874 10.240360 10.621290 9.797044 8.451778 35 H 11.181987 12.207861 12.123134 10.990366 9.845698 36 H 6.256325 7.328389 7.316819 6.223676 4.924264 37 H 2.888163 4.222045 5.271225 5.309858 4.320239 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877088 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305632 9.455981 9.566082 8.546636 7.259630 43 H 7.705155 8.955445 9.314003 8.504253 7.179219 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844186 4.165237 0.000000 34 H 12.007922 5.233767 3.867781 0.000000 35 H 13.329886 6.172441 7.359954 4.264953 0.000000 36 H 8.634176 6.800819 5.437434 4.512070 5.830897 37 H 6.603194 10.696641 7.221294 6.995124 10.093866 38 H 4.578439 12.500657 9.242612 8.871775 11.459598 39 H 2.673391 14.636390 11.581242 11.051733 13.173350 40 H 2.675690 13.318152 11.366708 10.315140 11.111952 41 H 4.595869 10.899591 8.942448 7.903702 8.988037 42 H 10.889278 4.587791 3.832163 4.534712 6.144796 43 H 10.688463 5.132417 2.761050 4.517449 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539572 0.000000 38 H 6.612732 2.215929 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546607 6.335155 4.961458 4.306653 0.000000 41 H 4.114636 4.804526 4.303424 4.960016 2.478638 42 H 2.676636 7.071667 8.478787 10.388794 8.884228 43 H 3.314597 6.036471 7.667580 9.777169 9.036072 41 42 43 41 H 0.000000 42 H 6.520848 0.000000 43 H 6.667950 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5116957040 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3339 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2515 1731. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 0.000000010 0.000000041 2 9 -0.000001283 -0.000000142 0.000000590 3 9 -0.000000550 -0.000000074 -0.000000277 4 8 -0.000000432 -0.000000052 -0.000000094 5 1 -0.000000428 -0.000000037 0.000000137 6 7 -0.000001231 -0.000000105 -0.000000643 7 7 -0.000001025 -0.000000041 -0.000000691 8 7 -0.000000802 -0.000000088 -0.000000589 9 7 0.000000422 0.000000019 0.000000085 10 7 0.000002110 0.000000190 0.000000492 11 6 -0.000001285 -0.000000099 -0.000000695 12 6 -0.000000918 -0.000000099 -0.000000638 13 6 -0.000000493 -0.000000025 -0.000000498 14 6 -0.000000418 -0.000000064 -0.000000162 15 6 -0.000000653 -0.000000022 0.000000029 16 6 -0.000000876 -0.000000098 0.000000221 17 6 -0.000001090 -0.000000145 0.000000389 18 6 -0.000001103 -0.000000124 0.000000358 19 6 -0.000000868 -0.000000074 0.000000192 20 6 -0.000000651 -0.000000037 0.000000011 21 6 -0.000000107 0.000000006 -0.000000092 22 6 0.000000168 0.000000025 -0.000000011 23 6 0.000000583 0.000000077 0.000000152 24 6 0.000000661 0.000000066 0.000000154 25 6 0.000000983 0.000000074 0.000000208 26 6 0.000001239 0.000000126 0.000000244 27 6 0.000001528 0.000000084 0.000000334 28 6 0.000001573 0.000000145 0.000000326 29 6 0.000001323 0.000000146 0.000000261 30 6 0.000001026 0.000000068 0.000000225 31 6 0.000001846 0.000000191 0.000000505 32 1 -0.000001509 -0.000000122 -0.000000760 33 1 -0.000000782 -0.000000048 -0.000000566 34 1 -0.000000865 -0.000000098 0.000000261 35 1 -0.000001264 -0.000000130 0.000000517 36 1 -0.000000082 -0.000000007 -0.000000125 37 1 0.000000736 0.000000068 0.000000192 38 1 0.000001196 0.000000114 0.000000278 39 1 0.000001708 0.000000151 0.000000412 40 1 0.000001351 0.000000124 0.000000310 41 1 0.000000833 0.000000078 0.000000181 42 1 -0.000000463 -0.000000021 -0.000000613 43 1 -0.000000319 -0.000000011 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002110 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000016 Search for a local minimum. Step number 44 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 44 Trust test= 0.00D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 -1 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 --- 0.00047 0.00315 0.00373 0.00622 0.00882 Eigenvalues --- 0.01185 0.01506 0.01528 0.01700 0.01786 Eigenvalues --- 0.01811 0.01833 0.01891 0.02028 0.02063 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02201 0.02207 0.02225 Eigenvalues --- 0.02299 0.02401 0.02440 0.02474 0.02511 Eigenvalues --- 0.02543 0.03926 0.04656 0.04770 0.05463 Eigenvalues --- 0.05722 0.06287 0.06584 0.07224 0.07334 Eigenvalues --- 0.07710 0.08404 0.09412 0.11817 0.12660 Eigenvalues --- 0.15094 0.15720 0.15851 0.15900 0.15961 Eigenvalues --- 0.15994 0.16004 0.16006 0.16039 0.16078 Eigenvalues --- 0.16244 0.16518 0.18634 0.20828 0.22036 Eigenvalues --- 0.22694 0.22945 0.23137 0.23561 0.23782 Eigenvalues --- 0.23925 0.24228 0.24534 0.24767 0.24970 Eigenvalues --- 0.25077 0.25166 0.25522 0.25808 0.26326 Eigenvalues --- 0.27353 0.28518 0.31735 0.33376 0.34264 Eigenvalues --- 0.34398 0.34757 0.34964 0.35211 0.35320 Eigenvalues --- 0.35357 0.35383 0.35443 0.35543 0.35761 Eigenvalues --- 0.35835 0.35943 0.36367 0.36704 0.39418 Eigenvalues --- 0.40079 0.40736 0.41260 0.41756 0.42376 Eigenvalues --- 0.42990 0.43650 0.44710 0.45515 0.45553 Eigenvalues --- 0.46445 0.46463 0.46673 0.46901 0.48605 Eigenvalues --- 0.49061 0.50119 0.51466 0.51837 0.52164 Eigenvalues --- 0.53436 0.54139 0.54308 0.55834 0.57164 Eigenvalues --- 0.59858 0.66290 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.48274563D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25627 0.74373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 -0.00000 0.00000 -0.00000 3.35055 R2 3.18681 0.00000 0.00000 0.00000 0.00000 3.18681 R3 2.54605 0.00000 -0.00000 0.00000 -0.00000 2.54605 R4 2.59271 -0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 -0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 -0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 0.00000 -0.00000 0.00000 0.00000 2.56897 R8 2.49554 -0.00000 0.00000 -0.00000 -0.00000 2.49554 R9 2.55561 0.00000 -0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 -0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 -0.00000 0.00000 0.00000 2.72432 R13 2.53555 0.00000 -0.00000 0.00000 -0.00000 2.53555 R14 2.53072 -0.00000 0.00000 0.00000 0.00000 2.53072 R15 2.19724 -0.00000 -0.00000 0.00000 0.00000 2.19724 R16 2.04422 0.00000 0.00000 0.00000 0.00000 2.04422 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92862 0.00000 -0.00000 0.00000 -0.00000 2.92862 R19 2.05578 0.00000 -0.00000 0.00000 -0.00000 2.05578 R20 2.06498 -0.00000 -0.00000 -0.00000 -0.00000 2.06498 R21 2.95884 0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 0.00000 -0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 -0.00000 0.00000 -0.00000 -0.00000 2.63824 R25 2.62192 -0.00000 -0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 -0.00000 0.00000 -0.00000 2.61274 R29 2.05943 0.00000 -0.00000 0.00000 0.00000 2.05943 R30 2.58584 -0.00000 0.00000 -0.00000 -0.00000 2.58584 R31 2.61276 -0.00000 0.00000 0.00000 0.00000 2.61276 R32 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R33 2.65289 -0.00000 0.00000 -0.00000 -0.00000 2.65289 R34 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 -0.00000 0.00000 -0.00000 0.00000 2.78070 R36 2.64897 -0.00000 0.00000 -0.00000 -0.00000 2.64897 R37 2.65027 -0.00000 0.00000 -0.00000 0.00000 2.65027 R38 2.61938 0.00000 -0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 -0.00000 -0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 0.00000 -0.00000 0.00000 0.00000 2.64879 R41 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R42 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R43 2.70219 0.00000 0.00000 0.00000 0.00000 2.70219 R44 2.61770 0.00000 -0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 -0.00000 -0.00000 0.00000 -0.00000 2.04868 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 -0.00000 0.00000 -0.00000 -0.00000 1.90559 A3 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A4 1.78545 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0.00000 -3.12998 D41 1.99922 0.00000 0.00000 0.00000 0.00000 1.99922 D42 -1.08662 0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 0.00000 0.00000 0.00000 0.00000 -2.18247 D44 1.01488 -0.00000 0.00000 0.00000 0.00000 1.01488 D45 0.10821 -0.00000 -0.00000 0.00000 -0.00000 0.10821 D46 -3.02646 -0.00000 -0.00000 0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 -0.00000 0.00000 -0.00000 -1.93952 D48 1.20899 -0.00000 -0.00000 0.00000 -0.00000 1.20899 D49 2.24434 -0.00000 -0.00000 0.00000 -0.00000 2.24434 D50 -0.89033 -0.00000 -0.00000 0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 -0.00000 0.00000 -0.00000 -3.11011 D52 -0.02938 -0.00000 -0.00000 0.00000 -0.00000 -0.02938 D53 -0.02218 -0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 0.00000 -0.00000 0.00000 0.00000 3.05854 D55 0.05641 0.00000 0.00000 -0.00000 0.00000 0.05641 D56 -3.12507 0.00000 0.00000 -0.00000 0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 -0.00000 -0.00000 -3.03038 D58 0.07132 0.00000 0.00000 -0.00000 -0.00000 0.07132 D59 3.14005 0.00000 -0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 0.00000 -0.00000 0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 -0.00000 0.00000 -0.00000 -3.13917 D63 -3.10978 -0.00000 0.00000 -0.00000 -0.00000 -3.10978 D64 0.08883 0.00000 0.00000 0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 -0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 -0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 -0.00000 0.00000 -0.00000 -0.03817 D68 3.04366 -0.00000 -0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 0.00000 -0.00000 0.00000 0.00000 3.06011 D70 -0.04072 -0.00000 -0.00000 0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 -0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 -0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12928 -0.00000 -0.00000 -0.00000 -0.00000 -3.12928 D78 0.00208 -0.00000 -0.00000 -0.00000 -0.00000 0.00208 D79 -3.08407 -0.00000 -0.00001 0.00000 -0.00001 -3.08408 D80 0.05774 -0.00000 -0.00001 0.00000 -0.00001 0.05773 D81 0.06830 -0.00000 -0.00001 -0.00000 -0.00001 0.06830 D82 -3.07307 -0.00000 -0.00001 -0.00000 -0.00001 -3.07308 D83 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00766 -0.00000 -0.00000 -0.00000 -0.00000 0.00766 D85 0.00245 0.00000 -0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 -0.00000 -0.00000 -0.00000 -0.00000 -3.13415 D87 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14059 -0.00000 0.00000 -0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 D92 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 0.00000 -0.00000 0.00000 -0.00000 3.14115 D97 3.13899 0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 -0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 0.00000 -0.00000 0.00000 0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 -0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D105 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 -0.00000 0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.549472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190734 5.351052 7.722666 2 9 0 -0.346954 7.425070 1.447955 3 9 0 2.943230 10.163501 4.810395 4 8 0 2.714659 5.927656 5.037730 5 1 0 1.767624 5.739003 4.987025 6 7 0 5.186635 6.077089 1.638962 7 7 0 4.918794 8.142602 2.524462 8 7 0 4.749105 7.192575 3.471859 9 7 0 1.876161 7.723251 8.748038 10 7 0 -0.092475 9.153328 15.952805 11 6 0 5.178834 7.423006 1.447839 12 6 0 4.908193 5.971376 2.925523 13 6 0 4.407256 7.546923 4.826825 14 6 0 2.904803 7.320188 5.131742 15 6 0 2.007762 8.102987 4.114823 16 6 0 1.191519 7.401596 3.221453 17 6 0 0.433260 8.113952 2.303496 18 6 0 0.411692 9.510694 2.289981 19 6 0 1.249582 10.194604 3.151261 20 6 0 2.041038 9.495565 4.021534 21 6 0 2.552372 7.841327 6.469245 22 6 0 2.197633 7.119384 7.593783 23 6 0 1.760624 5.499355 9.346524 24 6 0 1.637678 6.844249 9.729838 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079353 6.427047 12.139844 27 6 0 0.729111 6.894957 13.396710 28 6 0 0.563737 8.271207 13.604792 29 6 0 0.753151 9.170624 12.545654 30 6 0 1.102760 8.692186 11.293565 31 6 0 0.201929 8.757802 14.899795 32 1 0 5.376358 7.887489 0.491057 33 1 0 4.813710 5.059458 3.496863 34 1 0 1.170340 6.319022 3.182087 35 1 0 -0.304461 10.011252 1.638641 36 1 0 2.563660 8.918916 6.596467 37 1 0 1.608560 4.616558 9.952709 38 1 0 1.207573 5.359017 12.001685 39 1 0 0.584532 6.201376 14.217652 40 1 0 0.625098 10.235076 12.709383 41 1 0 1.250533 9.379871 10.468603 42 1 0 4.662629 8.595007 4.967421 43 1 0 4.987699 6.931709 5.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079083 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795685 4.949970 4.248095 0.000000 5 H 2.795221 4.454131 4.581422 0.966973 0.000000 6 N 6.820117 5.698609 5.638228 4.205308 4.797235 7 N 6.500491 5.422345 3.634883 4.010076 4.665981 8 N 5.292053 5.488175 3.725489 2.861982 3.646619 9 N 2.603396 7.636908 4.753786 4.206380 4.253733 10 N 9.349092 14.609665 11.592638 11.722791 11.634686 11 C 7.252254 5.525788 4.880064 4.603862 5.195965 12 C 5.548149 5.649159 4.998772 3.045474 3.763902 13 C 4.256843 5.833877 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531171 16 C 5.046194 2.347924 3.636117 2.791293 2.492661 17 C 6.331645 1.347310 4.096967 4.178601 3.823904 18 C 7.069772 2.373685 3.631437 5.068722 4.830968 19 C 6.726329 3.622222 2.371105 4.889996 4.846728 20 C 5.558577 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813151 2.880459 2.395352 2.689345 22 C 1.773036 6.658796 4.191635 2.867218 2.980863 23 C 1.686388 8.398670 6.612811 4.433885 4.366086 24 C 2.562079 8.536141 6.076414 4.900603 4.871625 25 C 3.992969 9.760951 7.080473 6.360223 6.307580 26 C 4.680213 10.832677 8.435398 7.305042 7.218722 27 C 6.059270 12.008817 9.450423 8.645844 8.552049 28 C 6.765636 12.220229 9.305062 9.138559 9.062412 29 C 6.317989 11.287875 8.100400 8.410308 8.362897 30 C 5.009809 10.032114 6.898086 7.026829 6.995412 31 C 8.189779 13.528838 10.549252 10.563327 10.479865 32 H 8.299269 5.821150 5.455000 5.621193 6.152453 33 H 4.982212 6.035445 5.592434 2.744823 3.458468 34 H 4.753423 2.555922 4.535917 2.445710 1.987705 35 H 8.059704 2.593550 4.542104 6.111027 5.810106 36 H 3.759927 6.100035 2.209777 3.376403 3.651825 37 H 2.418988 9.167476 7.680710 5.205714 5.093447 38 H 4.390521 10.865834 8.821010 7.147820 7.047234 39 H 6.744463 12.861969 10.476563 9.427796 9.317616 40 H 7.153478 11.647351 8.232428 9.042920 9.008599 41 H 4.965433 9.367246 5.957735 6.599684 6.600833 42 H 4.921878 6.233083 2.332630 3.303679 4.066719 43 H 3.896021 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940199 6.031044 0.000000 10 N 15.563365 14.368534 13.529947 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529802 12 C 1.320585 2.207982 1.347263 6.794406 14.312287 13 C 3.595874 2.432566 1.441650 4.670487 12.108491 14 C 4.353340 3.395650 2.484542 3.781291 11.377147 15 C 4.509921 3.317367 2.959260 4.650613 12.068638 16 C 4.496615 3.863608 3.572508 5.578112 12.915282 17 C 5.213923 4.491065 4.565143 6.615643 13.698917 18 C 5.917225 4.715997 5.058030 6.859018 13.676792 19 C 5.894181 4.250495 4.621864 6.150130 12.913748 20 C 5.220863 3.514714 3.597157 5.050557 12.125355 21 C 5.777847 4.609993 3.772378 2.379937 9.932495 22 C 6.743916 5.843775 4.848260 1.341755 8.902515 23 C 8.454456 7.968772 6.805123 2.305916 7.773573 24 C 8.868252 8.023022 6.997471 1.339197 6.859343 25 C 10.290692 9.332238 8.361430 2.437611 5.388118 26 C 11.280991 10.494761 9.443891 3.717445 4.831610 27 C 12.600915 11.718184 10.712217 4.859212 3.508399 28 C 13.014086 11.906166 11.016219 5.060709 2.592666 29 C 12.172989 10.901087 10.110098 4.216388 3.510564 30 C 10.804079 9.579213 8.759210 2.831376 4.832158 31 C 14.418156 13.258060 12.398567 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580261 13.999318 34 H 4.309338 4.220051 3.695217 5.783585 13.142268 35 H 6.754982 5.617733 6.069940 7.780333 14.341417 36 H 6.287514 4.767656 4.185642 2.555685 9.728878 37 H 9.168105 8.863943 7.648549 3.342811 7.712130 38 H 11.123605 10.551742 9.416067 4.077111 5.630121 39 H 13.394709 12.620811 11.567117 5.822464 3.490432 40 H 12.674806 11.249306 10.563906 4.854552 3.493547 41 H 10.215861 8.837213 8.122727 2.469036 5.650794 42 H 4.206321 2.497667 2.052072 4.776759 11.983380 43 H 3.977722 3.230547 2.077140 4.553776 11.815855 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993340 3.597124 2.567328 1.398682 17 C 4.871347 5.000257 4.741451 3.838953 2.400017 18 C 5.271934 5.757534 5.124111 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556882 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648071 2.494958 1.478076 2.430714 22 C 6.837571 5.518849 3.566691 2.569446 3.620316 23 C 8.818947 7.166536 5.623600 4.731698 5.848989 24 C 9.025866 7.599794 5.674844 4.793183 5.766261 25 C 10.390081 9.024758 6.994572 6.162937 7.041889 26 C 11.494201 9.988561 8.112294 7.296812 8.250556 27 C 12.761441 11.312094 9.348622 8.557111 9.447100 28 C 13.031120 11.756287 9.609888 8.841810 9.600678 29 C 12.074864 10.956572 8.693056 7.938501 8.590274 30 C 10.731427 9.586879 7.351874 6.564892 7.259512 31 C 14.405083 13.164204 10.982520 10.236558 10.954699 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380482 4.185485 34 H 4.504933 3.762742 3.832823 2.794969 2.180322 35 H 6.066461 6.719258 6.199816 5.453710 3.888358 36 H 5.965338 5.259339 2.900491 2.194932 2.670827 37 H 9.641360 7.880638 6.534098 5.677287 6.811421 38 H 11.463622 9.820707 8.154970 7.343221 8.388818 39 H 13.626009 12.093763 10.227969 9.444001 10.378288 40 H 12.468626 11.499911 9.146891 8.432928 8.962367 41 H 10.031702 9.049550 6.719692 5.954912 6.524901 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681712 4.983528 4.271322 2.998209 22 C 4.495461 5.664742 6.085907 5.485597 4.293218 23 C 6.438858 7.629040 8.228320 7.790237 6.663621 24 C 6.547424 7.629765 7.997777 7.392778 6.306894 25 C 7.852997 8.845810 9.093900 8.428767 7.421164 26 C 8.972180 10.000841 10.342845 9.747722 8.731987 27 C 10.198350 11.163909 11.415002 10.776260 9.817242 28 C 10.438585 11.303143 11.383514 10.651110 9.773449 29 C 9.500650 10.301489 10.266989 9.463065 8.626985 30 C 8.175114 9.033489 9.067087 8.281059 7.376193 31 C 11.798401 12.614865 12.634012 11.882341 11.057269 32 H 5.020362 5.269766 5.524385 5.424919 5.116105 33 H 4.322236 5.471965 6.375565 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850463 3.901746 2.689970 37 H 7.296586 8.492559 9.170740 8.803587 7.692242 38 H 9.014702 10.111582 10.591839 10.085369 9.027099 39 H 11.078147 12.067640 12.379451 11.783597 10.813599 40 H 9.918178 10.621603 10.446732 9.578586 8.833487 41 H 7.512538 8.302978 8.222568 7.362559 6.496382 42 H 4.064633 5.021501 5.106627 4.184022 2.928899 43 H 4.461961 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027078 4.732500 3.021155 2.508767 1.401777 27 C 7.225625 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795454 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108757 4.166635 3.797094 2.479163 1.402461 31 C 8.799925 7.748875 6.624638 5.696624 4.225388 32 H 6.611789 7.819398 9.858803 10.021035 11.366023 33 H 4.656984 5.279385 6.613122 7.219601 8.664250 34 H 3.877220 4.599888 6.246645 6.585386 7.955001 35 H 6.017043 7.077223 9.166965 8.903329 9.937449 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943572 38 H 6.211138 4.848579 2.715776 2.748126 2.167749 39 H 8.160860 6.878988 5.060031 4.654340 3.405621 40 H 6.955842 6.192719 5.918217 4.626091 3.406605 41 H 4.478477 3.777749 4.071567 2.669275 2.149754 42 H 2.697534 3.892485 6.097642 5.907291 7.101801 43 H 2.767990 3.482196 5.207489 5.381824 6.695864 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501655 13.752741 13.974212 12.974351 11.644971 33 H 9.514034 10.865541 11.425753 10.736407 9.367840 34 H 8.958870 10.240356 10.621289 9.797043 8.451778 35 H 11.181982 12.207856 12.123131 10.990365 9.845698 36 H 6.256326 7.328389 7.316819 6.223675 4.924263 37 H 2.888163 4.222046 5.271226 5.309859 4.320240 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305635 9.455984 9.566083 8.546635 7.259628 43 H 7.705160 8.955448 9.314005 8.504252 7.179218 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844187 4.165237 0.000000 34 H 12.007920 5.233768 3.867781 0.000000 35 H 13.329883 6.172441 7.359954 4.264953 0.000000 36 H 8.634176 6.800819 5.437434 4.512070 5.830896 37 H 6.603194 10.696642 7.221295 6.995123 10.093864 38 H 4.578439 12.500660 9.242617 8.871770 11.459591 39 H 2.673391 14.636392 11.581245 11.051728 13.173343 40 H 2.675690 13.318150 11.366707 10.315141 11.111953 41 H 4.595869 10.899589 8.942446 7.903704 8.988040 42 H 10.889279 4.587791 3.832163 4.534712 6.144796 43 H 10.688465 5.132417 2.761050 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612733 2.215928 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546606 6.335155 4.961458 4.306653 0.000000 41 H 4.114634 4.804527 4.303424 4.960016 2.478638 42 H 2.676635 7.071668 8.478792 10.388797 8.884225 43 H 3.314597 6.036472 7.667587 9.777174 9.036069 41 42 43 41 H 0.000000 42 H 6.520844 0.000000 43 H 6.667946 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117165462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000006 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1773 1234. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000000204 0.000000019 0.000000051 2 9 -0.000001277 -0.000000139 0.000000595 3 9 -0.000000485 -0.000000022 -0.000000220 4 8 -0.000000421 -0.000000028 -0.000000088 5 1 -0.000000450 -0.000000055 0.000000134 6 7 -0.000001221 -0.000000091 -0.000000699 7 7 -0.000001033 -0.000000106 -0.000000641 8 7 -0.000000806 -0.000000046 -0.000000596 9 7 0.000000434 0.000000054 0.000000044 10 7 0.000002111 0.000000188 0.000000488 11 6 -0.000001279 -0.000000109 -0.000000707 12 6 -0.000000927 -0.000000048 -0.000000593 13 6 -0.000000491 -0.000000038 -0.000000537 14 6 -0.000000403 -0.000000011 -0.000000184 15 6 -0.000000664 -0.000000110 0.000000030 16 6 -0.000000854 -0.000000086 0.000000241 17 6 -0.000001077 -0.000000093 0.000000395 18 6 -0.000001091 -0.000000114 0.000000379 19 6 -0.000000932 -0.000000098 0.000000118 20 6 -0.000000710 -0.000000081 -0.000000027 21 6 -0.000000105 -0.000000014 -0.000000106 22 6 0.000000157 0.000000011 0.000000026 23 6 0.000000591 0.000000035 0.000000129 24 6 0.000000669 0.000000057 0.000000135 25 6 0.000000976 0.000000100 0.000000217 26 6 0.000001228 0.000000102 0.000000300 27 6 0.000001519 0.000000162 0.000000362 28 6 0.000001562 0.000000134 0.000000376 29 6 0.000001310 0.000000106 0.000000311 30 6 0.000001023 0.000000103 0.000000220 31 6 0.000001872 0.000000160 0.000000410 32 1 -0.000001507 -0.000000125 -0.000000760 33 1 -0.000000783 -0.000000067 -0.000000561 34 1 -0.000000866 -0.000000086 0.000000261 35 1 -0.000001244 -0.000000142 0.000000532 36 1 -0.000000083 -0.000000001 -0.000000122 37 1 0.000000733 0.000000063 0.000000200 38 1 0.000001212 0.000000104 0.000000273 39 1 0.000001727 0.000000157 0.000000395 40 1 0.000001340 0.000000122 0.000000298 41 1 0.000000821 0.000000073 0.000000172 42 1 -0.000000463 -0.000000030 -0.000000608 43 1 -0.000000319 -0.000000012 -0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002111 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000007 Search for a local minimum. Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 45 DE= 5.00D-12 DEPred=-1.55D-12 R=-3.23D+00 Trust test=-3.23D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 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 --- 0.00050 0.00311 0.00374 0.00595 0.00877 Eigenvalues --- 0.01186 0.01504 0.01527 0.01698 0.01786 Eigenvalues --- 0.01814 0.01865 0.01887 0.02029 0.02063 Eigenvalues --- 0.02064 0.02096 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02180 0.02200 0.02207 0.02232 Eigenvalues --- 0.02298 0.02399 0.02439 0.02474 0.02510 Eigenvalues --- 0.02546 0.03936 0.04652 0.04772 0.05466 Eigenvalues --- 0.05716 0.06322 0.06582 0.07219 0.07329 Eigenvalues --- 0.07695 0.08404 0.09407 0.11711 0.12650 Eigenvalues --- 0.15015 0.15723 0.15844 0.15899 0.15962 Eigenvalues --- 0.15993 0.16004 0.16006 0.16039 0.16075 Eigenvalues --- 0.16247 0.16531 0.18593 0.20976 0.22034 Eigenvalues --- 0.22689 0.22932 0.23123 0.23570 0.23784 Eigenvalues --- 0.23912 0.24201 0.24545 0.24762 0.24980 Eigenvalues --- 0.25078 0.25162 0.25520 0.25808 0.26317 Eigenvalues --- 0.27349 0.28531 0.31742 0.33367 0.34262 Eigenvalues --- 0.34404 0.34758 0.34965 0.35211 0.35319 Eigenvalues --- 0.35356 0.35389 0.35443 0.35544 0.35758 Eigenvalues --- 0.35833 0.35943 0.36395 0.36726 0.39429 Eigenvalues --- 0.40053 0.41003 0.41242 0.41824 0.42376 Eigenvalues --- 0.42954 0.43559 0.44718 0.45514 0.45544 Eigenvalues --- 0.46443 0.46485 0.46677 0.46892 0.48578 Eigenvalues --- 0.49090 0.50184 0.51455 0.51884 0.52200 Eigenvalues --- 0.53386 0.54180 0.54346 0.55848 0.57153 Eigenvalues --- 0.59850 0.66283 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.85477366D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.95220546D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 0.00000 0.00000 0.00000 0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 -0.00000 0.00000 -0.00000 -0.00000 2.54605 R4 2.59271 0.00000 0.00000 0.00000 0.00000 2.59271 R5 1.82731 0.00000 0.00000 0.00000 0.00000 1.82731 R6 2.66186 -0.00000 0.00000 0.00000 0.00000 2.66186 R7 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55561 -0.00000 0.00000 -0.00000 -0.00000 2.55561 R10 2.49598 0.00000 0.00000 0.00000 0.00000 2.49598 R11 2.54596 -0.00000 0.00000 -0.00000 -0.00000 2.54596 R12 2.72432 -0.00000 0.00000 -0.00000 -0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R15 2.19724 -0.00000 0.00000 -0.00000 -0.00000 2.19724 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 -0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 -0.00000 -0.00000 2.95884 R22 2.79316 0.00000 0.00000 0.00000 0.00000 2.79316 R23 2.64313 -0.00000 0.00000 -0.00000 -0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 0.00000 -0.00000 -0.00000 2.62192 R26 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 -0.00000 0.00000 -0.00000 -0.00000 2.63990 R28 2.61274 -0.00000 0.00000 -0.00000 -0.00000 2.61274 R29 2.05943 -0.00000 0.00000 -0.00000 -0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61276 0.00000 0.00000 0.00000 0.00000 2.61277 R32 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R33 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 0.00000 0.00000 0.00000 0.00000 2.61938 R39 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70219 R44 2.61770 0.00000 0.00000 0.00000 0.00000 2.61770 R45 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R46 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 -0.00000 0.00000 0.00000 0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 -0.00000 -0.00000 1.95837 A9 2.01078 -0.00000 0.00000 -0.00000 -0.00000 2.01078 A10 2.15126 0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21590 -0.00000 0.00000 -0.00000 -0.00000 2.21590 A14 2.14168 -0.00000 0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 0.00000 0.00000 0.00000 0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 -0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.88391 -0.00000 0.00000 -0.00000 -0.00000 1.88391 A20 1.91335 -0.00000 0.00000 -0.00000 -0.00000 1.91335 A21 1.83627 -0.00000 0.00000 -0.00000 -0.00000 1.83627 A22 1.95365 -0.00000 0.00000 -0.00000 -0.00000 1.95365 A23 1.95710 -0.00000 0.00000 -0.00000 -0.00000 1.95710 A24 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A25 1.93651 0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 -0.00000 0.00000 -0.00000 -0.00000 1.84921 A27 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A28 2.12755 0.00000 0.00000 0.00000 0.00000 2.12755 A29 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06171 A30 2.07607 0.00000 0.00000 -0.00000 -0.00000 2.07607 A31 2.13608 0.00000 0.00000 0.00000 0.00000 2.13608 A32 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A33 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 A34 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A35 2.12725 0.00000 0.00000 0.00000 0.00000 2.12725 A36 2.07052 -0.00000 0.00000 -0.00000 -0.00000 2.07052 A37 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 A38 2.14522 -0.00000 0.00000 0.00000 0.00000 2.14522 A39 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08749 A40 2.05201 0.00000 0.00000 -0.00000 -0.00000 2.05201 A41 2.09129 -0.00000 0.00000 -0.00000 -0.00000 2.09129 A42 2.13919 0.00000 0.00000 0.00000 0.00000 2.13919 A43 2.23073 0.00000 0.00000 0.00000 0.00000 2.23073 A44 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 A45 2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A46 1.96644 0.00000 0.00000 0.00000 0.00000 1.96644 A47 2.19062 0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 -0.00000 0.00000 -0.00000 -0.00000 1.94927 A50 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A51 2.23517 0.00000 0.00000 -0.00000 -0.00000 2.23517 A52 1.99657 -0.00000 0.00000 0.00000 0.00000 1.99657 A53 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18846 0.00000 0.00000 0.00000 0.00000 2.18846 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08058 -0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 -0.00000 0.00000 -0.00000 -0.00000 2.10545 A59 2.10876 -0.00000 0.00000 -0.00000 -0.00000 2.10876 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 0.00000 0.00000 0.00000 0.00000 2.09632 A65 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 -0.00000 0.00000 -0.00000 -0.00000 2.09430 A67 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 0.00000 -0.00000 -0.00000 2.10635 A71 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 0.00000 0.00000 0.00000 0.00000 2.09801 A73 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 -0.00000 0.00000 -0.00000 -0.00000 -0.00634 D2 3.08185 -0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 0.00000 0.00000 -0.00000 -0.00000 0.00102 D4 3.13553 -0.00000 0.00000 -0.00000 -0.00000 3.13553 D5 -2.88480 -0.00000 0.00000 0.00000 0.00000 -2.88480 D6 -0.78400 0.00000 0.00000 0.00000 0.00000 -0.78400 D7 1.29162 -0.00000 0.00000 0.00000 0.00000 1.29162 D8 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D9 3.13650 -0.00000 0.00000 -0.00000 -0.00000 3.13650 D10 -0.00460 0.00000 0.00000 0.00000 0.00000 -0.00460 D11 3.13843 -0.00000 0.00000 -0.00000 -0.00000 3.13843 D12 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D13 -3.11378 -0.00000 0.00000 -0.00000 -0.00000 -3.11378 D14 0.00086 -0.00000 0.00000 -0.00000 -0.00000 0.00086 D15 -3.13347 0.00000 0.00000 0.00000 0.00000 -3.13347 D16 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D17 -3.13742 -0.00000 0.00000 -0.00000 -0.00000 -3.13742 D18 3.11225 0.00000 0.00000 0.00000 0.00000 3.11225 D19 -0.03070 0.00000 0.00000 0.00000 0.00000 -0.03070 D20 1.78292 0.00000 0.00000 0.00000 0.00000 1.78292 D21 -0.33350 0.00000 0.00000 0.00000 0.00000 -0.33350 D22 -2.41031 0.00000 0.00000 0.00000 0.00000 -2.41031 D23 -1.32036 0.00000 0.00000 0.00000 0.00000 -1.32036 D24 2.84641 0.00000 0.00000 0.00000 0.00000 2.84641 D25 0.76959 0.00000 0.00000 0.00000 0.00000 0.76959 D26 0.01009 0.00000 0.00000 0.00000 0.00000 0.01009 D27 -3.08038 -0.00000 0.00000 0.00000 0.00000 -3.08038 D28 -0.00947 -0.00000 0.00000 -0.00000 -0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D30 1.13978 0.00000 0.00000 0.00000 0.00000 1.13978 D31 -0.97447 0.00000 0.00000 0.00000 0.00000 -0.97447 D32 -3.02317 0.00000 0.00000 0.00000 0.00000 -3.02317 D33 -3.05173 0.00000 0.00000 0.00000 0.00000 -3.05173 D34 1.11720 0.00000 0.00000 0.00000 0.00000 1.11720 D35 -0.93149 0.00000 0.00000 0.00000 0.00000 -0.93149 D36 -0.96409 0.00000 0.00000 0.00000 0.00000 -0.96409 D37 -3.07834 0.00000 0.00000 0.00000 0.00000 -3.07834 D38 1.15615 -0.00000 0.00000 0.00000 0.00000 1.15615 D39 -0.04414 -0.00000 0.00000 -0.00000 -0.00000 -0.04414 D40 -3.12998 -0.00000 0.00000 -0.00000 -0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 -0.00000 -0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 -0.00000 -0.00000 -1.08662 D43 -2.18247 0.00000 0.00000 -0.00000 -0.00000 -2.18247 D44 1.01488 0.00000 0.00000 -0.00000 -0.00000 1.01488 D45 0.10821 0.00000 0.00000 -0.00000 -0.00000 0.10821 D46 -3.02646 0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 0.00000 0.00000 -0.00000 -0.00000 -1.93952 D48 1.20899 0.00000 0.00000 -0.00000 -0.00000 1.20899 D49 2.24434 -0.00000 0.00000 -0.00000 -0.00000 2.24434 D50 -0.89033 -0.00000 0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 0.00000 0.00000 0.00000 0.00000 -3.11011 D52 -0.02938 -0.00000 0.00000 0.00000 0.00000 -0.02938 D53 -0.02218 0.00000 0.00000 -0.00000 -0.00000 -0.02218 D54 3.05854 -0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 0.00000 0.00000 0.00000 0.00000 0.05641 D56 -3.12507 0.00000 0.00000 0.00000 0.00000 -3.12507 D57 -3.03038 0.00000 0.00000 0.00000 0.00000 -3.03038 D58 0.07132 0.00000 0.00000 0.00000 0.00000 0.07132 D59 3.14005 -0.00000 0.00000 0.00000 0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 0.00000 0.00000 0.00000 0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D64 0.08883 -0.00000 0.00000 -0.00000 -0.00000 0.08883 D65 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 0.00000 0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 -0.00000 0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 0.00000 0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 0.00000 0.00000 0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 -0.00000 -0.00000 -3.06932 D74 0.01432 0.00000 0.00000 -0.00000 -0.00000 0.01432 D75 0.00454 0.00000 0.00000 0.00000 0.00000 0.00454 D76 3.13590 -0.00000 0.00000 -0.00000 -0.00000 3.13590 D77 -3.12928 0.00000 0.00000 0.00000 0.00000 -3.12928 D78 0.00208 0.00000 0.00000 0.00000 0.00000 0.00208 D79 -3.08408 0.00000 0.00000 0.00000 0.00000 -3.08408 D80 0.05773 0.00000 0.00000 0.00000 0.00000 0.05773 D81 0.06830 0.00000 0.00000 0.00000 0.00000 0.06830 D82 -3.07308 0.00000 0.00000 0.00000 0.00000 -3.07308 D83 -3.13892 -0.00000 0.00000 -0.00000 -0.00000 -3.13892 D84 0.00766 0.00000 0.00000 0.00000 0.00000 0.00766 D85 0.00245 -0.00000 0.00000 0.00000 0.00000 0.00245 D86 -3.13415 0.00000 0.00000 0.00000 0.00000 -3.13415 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D90 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 D92 -3.14085 0.00000 0.00000 0.00000 0.00000 -3.14085 D93 3.13584 -0.00000 0.00000 -0.00000 -0.00000 3.13584 D94 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 -0.00000 0.00000 -0.00000 -0.00000 3.13899 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 0.00124 -0.00000 0.00000 0.00000 0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D103 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D104 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D106 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.995820D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.773 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6864 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3473 -DE/DX = 0.0 ! ! R4 R(3,20) 1.372 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4086 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3473 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4416 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3418 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3392 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -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) 1.5498 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5658 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4781 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3961 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3875 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.397 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0898 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3684 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3826 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4038 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4715 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3852 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.042 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1824 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4162 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2986 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7465 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0314 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1924 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2062 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2092 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2579 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5316 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3287 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9619 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7094 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2622 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6144 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3138 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0661 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9402 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6266 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2108 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9357 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1336 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7626 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9539 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.9519 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8987 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8998 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1272 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9503 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3882 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5722 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2997 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7445 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8824 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6323 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3698 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9121 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.6045 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.5717 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8224 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.5667 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8113 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9838 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2039 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6685 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5134 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.746 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6851 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2477 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0657 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3953 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2124 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3897 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6333 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2082 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1585 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6336 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.823 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5428 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7268 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2809 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9922 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1105 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8951 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9943 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6855 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9675 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3471 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6849 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1077 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2073 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9934 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9871 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3632 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5767 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0583 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6526 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2868 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.9198 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.0045 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1326 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7084 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2633 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8185 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2139 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4065 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0492 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5347 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.317 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7608 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3186 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7591 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1537 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1079 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1007 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6512 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.0871 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0944 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5781 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.493 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5429 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9899 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3044 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8333 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.2147 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8513 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.011 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.3704 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2385 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3761 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2424 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.529 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3346 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.547 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.2586 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0462 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1482 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2001 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4034 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.1263 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2702 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5913 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0122 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.196 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6836 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.271 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.2414 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2322 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0534 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6278 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0866 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9115 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2144 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2648 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8611 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1772 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0894 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9928 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.7406 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1872 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.3889 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.3315 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3332 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5316 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7891 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8589 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8203 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2602 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.674 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2947 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1192 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7046 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3079 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9131 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.0744 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8469 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4391 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1406 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5735 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8617 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0699 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.126 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9423 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.05 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9572 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6704 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2367 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0568 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9746 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8507 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1179 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0711 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9676 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9603 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.001 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0211 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.952 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9399 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190734 5.351052 7.722666 2 9 0 -0.346954 7.425070 1.447955 3 9 0 2.943230 10.163501 4.810395 4 8 0 2.714659 5.927656 5.037730 5 1 0 1.767624 5.739003 4.987025 6 7 0 5.186635 6.077089 1.638962 7 7 0 4.918794 8.142602 2.524462 8 7 0 4.749105 7.192575 3.471859 9 7 0 1.876161 7.723251 8.748038 10 7 0 -0.092475 9.153328 15.952805 11 6 0 5.178834 7.423006 1.447839 12 6 0 4.908193 5.971376 2.925523 13 6 0 4.407256 7.546923 4.826825 14 6 0 2.904803 7.320188 5.131742 15 6 0 2.007762 8.102987 4.114823 16 6 0 1.191519 7.401596 3.221453 17 6 0 0.433260 8.113952 2.303496 18 6 0 0.411692 9.510694 2.289981 19 6 0 1.249582 10.194604 3.151261 20 6 0 2.041038 9.495565 4.021534 21 6 0 2.552372 7.841327 6.469245 22 6 0 2.197633 7.119384 7.593783 23 6 0 1.760624 5.499355 9.346524 24 6 0 1.637678 6.844249 9.729838 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079353 6.427047 12.139844 27 6 0 0.729111 6.894957 13.396710 28 6 0 0.563737 8.271207 13.604792 29 6 0 0.753151 9.170624 12.545654 30 6 0 1.102760 8.692186 11.293565 31 6 0 0.201929 8.757802 14.899795 32 1 0 5.376358 7.887489 0.491057 33 1 0 4.813710 5.059458 3.496863 34 1 0 1.170340 6.319022 3.182087 35 1 0 -0.304461 10.011252 1.638641 36 1 0 2.563660 8.918916 6.596467 37 1 0 1.608560 4.616558 9.952709 38 1 0 1.207573 5.359017 12.001685 39 1 0 0.584532 6.201376 14.217652 40 1 0 0.625098 10.235076 12.709383 41 1 0 1.250533 9.379871 10.468603 42 1 0 4.662629 8.595007 4.967421 43 1 0 4.987699 6.931709 5.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079083 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795685 4.949970 4.248095 0.000000 5 H 2.795221 4.454131 4.581422 0.966973 0.000000 6 N 6.820117 5.698609 5.638228 4.205308 4.797235 7 N 6.500491 5.422345 3.634883 4.010076 4.665981 8 N 5.292053 5.488175 3.725489 2.861982 3.646619 9 N 2.603396 7.636908 4.753786 4.206380 4.253733 10 N 9.349092 14.609665 11.592638 11.722791 11.634686 11 C 7.252254 5.525788 4.880064 4.603862 5.195965 12 C 5.548149 5.649159 4.998772 3.045474 3.763902 13 C 4.256843 5.833877 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531171 16 C 5.046194 2.347924 3.636117 2.791293 2.492661 17 C 6.331645 1.347310 4.096967 4.178601 3.823904 18 C 7.069772 2.373685 3.631437 5.068722 4.830968 19 C 6.726329 3.622222 2.371105 4.889996 4.846728 20 C 5.558577 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813151 2.880459 2.395352 2.689345 22 C 1.773036 6.658796 4.191635 2.867218 2.980863 23 C 1.686388 8.398670 6.612811 4.433885 4.366086 24 C 2.562079 8.536141 6.076414 4.900603 4.871625 25 C 3.992969 9.760951 7.080473 6.360223 6.307580 26 C 4.680213 10.832677 8.435398 7.305042 7.218722 27 C 6.059270 12.008817 9.450423 8.645844 8.552049 28 C 6.765636 12.220229 9.305062 9.138559 9.062412 29 C 6.317989 11.287875 8.100400 8.410308 8.362897 30 C 5.009809 10.032114 6.898086 7.026829 6.995412 31 C 8.189779 13.528838 10.549252 10.563327 10.479865 32 H 8.299269 5.821150 5.455000 5.621193 6.152453 33 H 4.982212 6.035445 5.592434 2.744823 3.458468 34 H 4.753423 2.555922 4.535917 2.445710 1.987705 35 H 8.059704 2.593550 4.542104 6.111027 5.810106 36 H 3.759927 6.100035 2.209777 3.376403 3.651825 37 H 2.418988 9.167476 7.680710 5.205714 5.093447 38 H 4.390521 10.865834 8.821010 7.147820 7.047234 39 H 6.744463 12.861969 10.476563 9.427796 9.317616 40 H 7.153478 11.647351 8.232428 9.042920 9.008599 41 H 4.965433 9.367246 5.957735 6.599684 6.600833 42 H 4.921878 6.233083 2.332630 3.303679 4.066719 43 H 3.896021 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940199 6.031044 0.000000 10 N 15.563365 14.368534 13.529947 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529802 12 C 1.320585 2.207982 1.347263 6.794406 14.312287 13 C 3.595874 2.432566 1.441650 4.670487 12.108491 14 C 4.353340 3.395650 2.484542 3.781291 11.377147 15 C 4.509921 3.317367 2.959260 4.650613 12.068638 16 C 4.496615 3.863608 3.572508 5.578112 12.915282 17 C 5.213923 4.491065 4.565143 6.615643 13.698917 18 C 5.917225 4.715997 5.058030 6.859018 13.676792 19 C 5.894181 4.250495 4.621864 6.150130 12.913748 20 C 5.220863 3.514714 3.597157 5.050557 12.125355 21 C 5.777847 4.609993 3.772378 2.379937 9.932495 22 C 6.743916 5.843775 4.848260 1.341755 8.902515 23 C 8.454456 7.968772 6.805123 2.305916 7.773573 24 C 8.868252 8.023022 6.997471 1.339197 6.859343 25 C 10.290692 9.332238 8.361430 2.437611 5.388118 26 C 11.280991 10.494761 9.443891 3.717445 4.831610 27 C 12.600915 11.718184 10.712217 4.859212 3.508399 28 C 13.014086 11.906166 11.016219 5.060709 2.592666 29 C 12.172989 10.901087 10.110098 4.216388 3.510564 30 C 10.804079 9.579213 8.759210 2.831376 4.832158 31 C 14.418156 13.258060 12.398567 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580261 13.999318 34 H 4.309338 4.220051 3.695217 5.783585 13.142268 35 H 6.754982 5.617733 6.069940 7.780333 14.341417 36 H 6.287514 4.767656 4.185642 2.555685 9.728878 37 H 9.168105 8.863943 7.648549 3.342811 7.712130 38 H 11.123605 10.551742 9.416067 4.077111 5.630121 39 H 13.394709 12.620811 11.567117 5.822464 3.490432 40 H 12.674806 11.249306 10.563906 4.854552 3.493547 41 H 10.215861 8.837213 8.122727 2.469036 5.650794 42 H 4.206321 2.497667 2.052072 4.776759 11.983380 43 H 3.977722 3.230547 2.077140 4.553776 11.815855 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993340 3.597124 2.567328 1.398682 17 C 4.871347 5.000257 4.741451 3.838953 2.400017 18 C 5.271934 5.757534 5.124111 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556882 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648071 2.494958 1.478076 2.430714 22 C 6.837571 5.518849 3.566691 2.569446 3.620316 23 C 8.818947 7.166536 5.623600 4.731698 5.848989 24 C 9.025866 7.599794 5.674844 4.793183 5.766261 25 C 10.390081 9.024758 6.994572 6.162937 7.041889 26 C 11.494201 9.988561 8.112294 7.296812 8.250556 27 C 12.761441 11.312094 9.348622 8.557111 9.447100 28 C 13.031120 11.756287 9.609888 8.841810 9.600678 29 C 12.074864 10.956572 8.693056 7.938501 8.590274 30 C 10.731427 9.586879 7.351874 6.564892 7.259512 31 C 14.405083 13.164204 10.982520 10.236558 10.954699 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380482 4.185485 34 H 4.504933 3.762742 3.832823 2.794969 2.180322 35 H 6.066461 6.719258 6.199816 5.453710 3.888358 36 H 5.965338 5.259339 2.900491 2.194932 2.670827 37 H 9.641360 7.880638 6.534098 5.677287 6.811421 38 H 11.463622 9.820707 8.154970 7.343221 8.388818 39 H 13.626009 12.093763 10.227969 9.444001 10.378288 40 H 12.468626 11.499911 9.146891 8.432928 8.962367 41 H 10.031702 9.049550 6.719692 5.954912 6.524901 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681712 4.983528 4.271322 2.998209 22 C 4.495461 5.664742 6.085907 5.485597 4.293218 23 C 6.438858 7.629040 8.228320 7.790237 6.663621 24 C 6.547424 7.629765 7.997777 7.392778 6.306894 25 C 7.852997 8.845810 9.093900 8.428767 7.421164 26 C 8.972180 10.000841 10.342845 9.747722 8.731987 27 C 10.198350 11.163909 11.415002 10.776260 9.817242 28 C 10.438585 11.303143 11.383514 10.651110 9.773449 29 C 9.500650 10.301489 10.266989 9.463065 8.626985 30 C 8.175114 9.033489 9.067087 8.281059 7.376193 31 C 11.798401 12.614865 12.634012 11.882341 11.057269 32 H 5.020362 5.269766 5.524385 5.424919 5.116105 33 H 4.322236 5.471965 6.375565 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850463 3.901746 2.689970 37 H 7.296586 8.492559 9.170740 8.803587 7.692242 38 H 9.014702 10.111582 10.591839 10.085369 9.027099 39 H 11.078147 12.067640 12.379451 11.783597 10.813599 40 H 9.918178 10.621603 10.446732 9.578586 8.833487 41 H 7.512538 8.302978 8.222568 7.362559 6.496382 42 H 4.064633 5.021501 5.106627 4.184022 2.928899 43 H 4.461961 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027078 4.732500 3.021155 2.508767 1.401777 27 C 7.225625 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795454 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108757 4.166635 3.797094 2.479163 1.402461 31 C 8.799925 7.748875 6.624638 5.696624 4.225388 32 H 6.611789 7.819398 9.858803 10.021035 11.366023 33 H 4.656984 5.279385 6.613122 7.219601 8.664250 34 H 3.877220 4.599888 6.246645 6.585386 7.955001 35 H 6.017043 7.077223 9.166965 8.903329 9.937449 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943572 38 H 6.211138 4.848579 2.715776 2.748126 2.167749 39 H 8.160860 6.878988 5.060031 4.654340 3.405621 40 H 6.955842 6.192719 5.918217 4.626091 3.406605 41 H 4.478477 3.777749 4.071567 2.669275 2.149754 42 H 2.697534 3.892485 6.097642 5.907291 7.101801 43 H 2.767990 3.482196 5.207489 5.381824 6.695864 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501655 13.752741 13.974212 12.974351 11.644971 33 H 9.514034 10.865541 11.425753 10.736407 9.367840 34 H 8.958870 10.240356 10.621289 9.797043 8.451778 35 H 11.181982 12.207856 12.123131 10.990365 9.845698 36 H 6.256326 7.328389 7.316819 6.223675 4.924263 37 H 2.888163 4.222046 5.271226 5.309859 4.320240 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305635 9.455984 9.566083 8.546635 7.259628 43 H 7.705160 8.955448 9.314005 8.504252 7.179218 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844187 4.165237 0.000000 34 H 12.007920 5.233768 3.867781 0.000000 35 H 13.329883 6.172441 7.359954 4.264953 0.000000 36 H 8.634176 6.800819 5.437434 4.512070 5.830896 37 H 6.603194 10.696642 7.221295 6.995123 10.093864 38 H 4.578439 12.500660 9.242617 8.871770 11.459591 39 H 2.673391 14.636392 11.581245 11.051728 13.173343 40 H 2.675690 13.318150 11.366707 10.315141 11.111953 41 H 4.595869 10.899589 8.942446 7.903704 8.988040 42 H 10.889279 4.587791 3.832163 4.534712 6.144796 43 H 10.688465 5.132417 2.761050 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612733 2.215928 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546606 6.335155 4.961458 4.306653 0.000000 41 H 4.114634 4.804527 4.303424 4.960016 2.478638 42 H 2.676635 7.071668 8.478792 10.388797 8.884225 43 H 3.314597 6.036472 7.667587 9.777174 9.036069 41 42 43 41 H 0.000000 42 H 6.520844 0.000000 43 H 6.667946 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04338 -24.75583 -24.75259 -19.23708 -14.46860 Alpha occ. eigenvalues -- -14.40982 -14.39926 -14.38392 -14.36767 -10.32724 Alpha occ. eigenvalues -- -10.31606 -10.29921 -10.29587 -10.29308 -10.29187 Alpha occ. eigenvalues -- -10.28108 -10.28054 -10.27624 -10.27408 -10.26875 Alpha occ. eigenvalues -- -10.26157 -10.26011 -10.25346 -10.25036 -10.24936 Alpha occ. eigenvalues -- -10.24650 -10.24154 -10.22940 -10.22108 -10.19801 Alpha occ. eigenvalues -- -8.05861 -6.00483 -6.00111 -5.99921 -1.24266 Alpha occ. eigenvalues -- -1.23312 -1.11177 -1.09588 -1.02552 -0.93903 Alpha occ. eigenvalues -- -0.93371 -0.90919 -0.88991 -0.87084 -0.85977 Alpha occ. eigenvalues -- -0.85664 -0.82725 -0.79434 -0.79310 -0.76628 Alpha occ. eigenvalues -- -0.75674 -0.73834 -0.68964 -0.67878 -0.65179 Alpha occ. eigenvalues -- -0.64950 -0.63334 -0.62525 -0.61964 -0.60975 Alpha occ. eigenvalues -- -0.59577 -0.58374 -0.56614 -0.56164 -0.54703 Alpha occ. eigenvalues -- -0.53932 -0.53035 -0.51783 -0.51006 -0.50731 Alpha occ. eigenvalues -- -0.49312 -0.48336 -0.47716 -0.47311 -0.46962 Alpha occ. eigenvalues -- -0.46784 -0.45672 -0.45508 -0.44870 -0.44531 Alpha occ. eigenvalues -- -0.43788 -0.43532 -0.43070 -0.42608 -0.42392 Alpha occ. eigenvalues -- -0.41922 -0.40044 -0.39777 -0.38554 -0.38437 Alpha occ. eigenvalues -- -0.38239 -0.37737 -0.37042 -0.35869 -0.35267 Alpha occ. eigenvalues -- -0.34559 -0.33597 -0.33439 -0.32616 -0.32085 Alpha occ. eigenvalues -- -0.30538 -0.29475 -0.29042 -0.28042 -0.26963 Alpha occ. eigenvalues -- -0.26495 -0.24300 -0.19418 Alpha virt. eigenvalues -- -0.15872 -0.07804 -0.02905 -0.01905 -0.00176 Alpha virt. eigenvalues -- 0.00399 0.00688 0.01222 0.02685 0.03202 Alpha virt. eigenvalues -- 0.05097 0.06419 0.08430 0.09735 0.10185 Alpha virt. eigenvalues -- 0.10735 0.11789 0.12707 0.13803 0.13991 Alpha virt. eigenvalues -- 0.14927 0.15307 0.15645 0.16334 0.16927 Alpha virt. eigenvalues -- 0.17276 0.17527 0.17778 0.18302 0.18943 Alpha virt. eigenvalues -- 0.19930 0.20305 0.20754 0.21866 0.22160 Alpha virt. eigenvalues -- 0.23000 0.23847 0.24738 0.25489 0.26542 Alpha virt. eigenvalues -- 0.27117 0.28491 0.29206 0.29988 0.30584 Alpha virt. eigenvalues -- 0.32088 0.32589 0.34123 0.34635 0.35249 Alpha virt. eigenvalues -- 0.36091 0.37239 0.38324 0.39834 0.40054 Alpha virt. eigenvalues -- 0.41069 0.43112 0.44358 0.45238 0.46888 Alpha virt. eigenvalues -- 0.47664 0.48311 0.49045 0.49588 0.49898 Alpha virt. eigenvalues -- 0.50452 0.51449 0.52145 0.53165 0.53586 Alpha virt. eigenvalues -- 0.53744 0.53997 0.54580 0.54799 0.55474 Alpha virt. eigenvalues -- 0.56084 0.56360 0.57328 0.57642 0.57848 Alpha virt. eigenvalues -- 0.58626 0.58962 0.59319 0.59564 0.59907 Alpha virt. eigenvalues -- 0.60437 0.61390 0.61794 0.62192 0.62439 Alpha virt. eigenvalues -- 0.63823 0.64213 0.64873 0.65438 0.65631 Alpha virt. eigenvalues -- 0.66170 0.66530 0.66755 0.67187 0.68115 Alpha virt. eigenvalues -- 0.69960 0.70360 0.70590 0.71293 0.72054 Alpha virt. eigenvalues -- 0.72292 0.72862 0.73785 0.74539 0.75613 Alpha virt. eigenvalues -- 0.76004 0.77070 0.77364 0.77592 0.78344 Alpha virt. eigenvalues -- 0.78829 0.79103 0.79574 0.80127 0.80498 Alpha virt. eigenvalues -- 0.81887 0.82295 0.83038 0.83385 0.83414 Alpha virt. eigenvalues -- 0.84033 0.84642 0.85736 0.86139 0.86502 Alpha virt. eigenvalues -- 0.86876 0.87607 0.87988 0.88457 0.88892 Alpha virt. eigenvalues -- 0.89915 0.90134 0.90486 0.91566 0.92352 Alpha virt. eigenvalues -- 0.92759 0.93904 0.94411 0.94925 0.96387 Alpha virt. eigenvalues -- 0.97205 0.98001 0.98833 0.99413 1.00656 Alpha virt. eigenvalues -- 1.01495 1.02544 1.04020 1.05405 1.06142 Alpha virt. eigenvalues -- 1.07697 1.09774 1.11049 1.11395 1.12635 Alpha virt. eigenvalues -- 1.13024 1.15024 1.16079 1.16366 1.18000 Alpha virt. eigenvalues -- 1.19254 1.20042 1.21438 1.22420 1.22539 Alpha virt. eigenvalues -- 1.23815 1.23866 1.24898 1.25434 1.27528 Alpha virt. eigenvalues -- 1.27750 1.29431 1.29988 1.30482 1.31035 Alpha virt. eigenvalues -- 1.31438 1.32942 1.34333 1.35148 1.35390 Alpha virt. eigenvalues -- 1.36281 1.36417 1.37007 1.37400 1.38071 Alpha virt. eigenvalues -- 1.39007 1.39881 1.40938 1.41819 1.42290 Alpha virt. eigenvalues -- 1.43590 1.44304 1.45517 1.46219 1.46928 Alpha virt. eigenvalues -- 1.47368 1.48606 1.49400 1.49761 1.50265 Alpha virt. eigenvalues -- 1.51403 1.51545 1.53055 1.53791 1.54803 Alpha virt. eigenvalues -- 1.57402 1.58260 1.61362 1.62482 1.63997 Alpha virt. eigenvalues -- 1.66005 1.66706 1.68477 1.70159 1.71588 Alpha virt. eigenvalues -- 1.72624 1.74318 1.75368 1.76103 1.76739 Alpha virt. eigenvalues -- 1.77500 1.78132 1.78929 1.79730 1.80587 Alpha virt. eigenvalues -- 1.81335 1.81771 1.82809 1.83167 1.84244 Alpha virt. eigenvalues -- 1.85124 1.86776 1.87577 1.88077 1.88513 Alpha virt. eigenvalues -- 1.89126 1.90978 1.91198 1.91693 1.91978 Alpha virt. eigenvalues -- 1.92781 1.92845 1.94609 1.94859 1.95692 Alpha virt. eigenvalues -- 1.95830 1.96495 1.96806 1.97981 1.99304 Alpha virt. eigenvalues -- 2.00076 2.00905 2.02295 2.02610 2.03125 Alpha virt. eigenvalues -- 2.04591 2.05043 2.05743 2.06300 2.06902 Alpha virt. eigenvalues -- 2.08241 2.09372 2.09835 2.10547 2.11339 Alpha virt. eigenvalues -- 2.12433 2.12777 2.14479 2.15657 2.16721 Alpha virt. eigenvalues -- 2.18621 2.19871 2.21879 2.22635 2.24241 Alpha virt. eigenvalues -- 2.24446 2.25394 2.26384 2.27482 2.27952 Alpha virt. eigenvalues -- 2.28002 2.29365 2.30261 2.30500 2.31198 Alpha virt. eigenvalues -- 2.31884 2.32543 2.34067 2.35186 2.36630 Alpha virt. eigenvalues -- 2.37397 2.38556 2.39030 2.39404 2.40136 Alpha virt. eigenvalues -- 2.41973 2.42775 2.43302 2.44017 2.44782 Alpha virt. eigenvalues -- 2.47010 2.47186 2.48092 2.48989 2.49288 Alpha virt. eigenvalues -- 2.49674 2.50987 2.51566 2.52623 2.52743 Alpha virt. eigenvalues -- 2.54583 2.55324 2.56950 2.58199 2.59390 Alpha virt. eigenvalues -- 2.59613 2.60251 2.61433 2.62352 2.63103 Alpha virt. eigenvalues -- 2.63563 2.64021 2.64228 2.65814 2.66384 Alpha virt. eigenvalues -- 2.66913 2.68036 2.69571 2.69983 2.70803 Alpha virt. eigenvalues -- 2.71915 2.74391 2.76234 2.77018 2.77791 Alpha virt. eigenvalues -- 2.80552 2.81555 2.82494 2.82959 2.83133 Alpha virt. eigenvalues -- 2.84773 2.87245 2.88853 2.90688 2.93806 Alpha virt. eigenvalues -- 2.95231 2.96211 2.97515 2.98483 3.04247 Alpha virt. eigenvalues -- 3.04878 3.06771 3.07127 3.09195 3.12436 Alpha virt. eigenvalues -- 3.14480 3.16566 3.18202 3.19138 3.21077 Alpha virt. eigenvalues -- 3.25373 3.26460 3.30644 3.33095 3.36045 Alpha virt. eigenvalues -- 3.38914 3.41351 3.41957 3.44569 3.44825 Alpha virt. eigenvalues -- 3.48702 3.51321 3.51838 3.57245 3.67731 Alpha virt. eigenvalues -- 3.79502 3.83650 3.94909 4.03777 4.04673 Alpha virt. eigenvalues -- 4.05964 4.08953 4.11858 4.13137 4.15184 Alpha virt. eigenvalues -- 4.15473 4.17585 4.18855 4.22755 4.23264 Alpha virt. eigenvalues -- 4.29028 4.32448 4.34524 4.38555 4.42021 Alpha virt. eigenvalues -- 4.42734 4.43383 4.47340 4.53871 4.62816 Alpha virt. eigenvalues -- 4.64954 4.71367 4.78718 4.90749 5.21106 Alpha virt. eigenvalues -- 5.49696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.208595 -0.000000 -0.000003 0.022980 -0.000876 0.000000 2 F -0.000000 9.107983 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.149131 0.000010 0.000001 -0.000000 4 O 0.022980 0.000000 0.000010 8.204580 0.289328 -0.000057 5 H -0.000876 0.000000 0.000001 0.289328 0.375037 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000057 0.000004 6.772732 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068127 8 N -0.000031 -0.000000 -0.000365 -0.002383 -0.000191 -0.075766 9 N -0.074396 -0.000000 -0.000006 0.000234 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 0.448605 12 C 0.000002 -0.000000 -0.000009 0.004030 -0.000323 0.504491 13 C -0.000026 0.000000 -0.003496 -0.067817 0.008214 0.005677 14 C -0.002166 -0.000020 -0.001924 0.198933 -0.024763 -0.000043 15 C 0.000886 0.004366 -0.062783 -0.035617 -0.005964 -0.000085 16 C -0.000032 -0.041774 0.002054 -0.003807 0.004676 -0.000193 17 C -0.000010 0.273422 0.000134 0.000888 0.000005 -0.000010 18 C 0.000001 -0.042633 0.001888 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004074 -0.039152 -0.000079 0.000007 0.000001 20 C -0.000068 0.000035 0.240557 0.002494 0.000380 0.000009 21 C -0.074105 0.000000 -0.002908 -0.056128 -0.003743 -0.000000 22 C 0.265088 0.000000 0.000835 -0.007824 0.001204 0.000000 23 C 0.312467 0.000000 0.000000 0.000619 -0.000146 0.000000 24 C -0.071205 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001901 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -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 0.000133 -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 -0.041052 33 H 0.000036 -0.000000 0.000000 0.004315 -0.000159 -0.029630 34 H -0.000064 -0.000890 -0.000015 0.007111 0.001067 0.000003 35 H -0.000000 0.000237 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004223 -0.000000 0.019034 0.002656 -0.000031 -0.000000 37 H -0.027444 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000010 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 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-0.001348 -0.044585 0.002690 -0.000000 -0.000077 -0.001773 15 C 0.000857 -0.005671 -0.000089 -0.000000 0.000335 0.000382 16 C -0.000626 0.003814 -0.000000 0.000000 0.000159 0.001659 17 C 0.000029 -0.000121 -0.000000 0.000000 0.000074 0.000017 18 C -0.000039 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000036 -0.000198 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003481 -0.001965 -0.000021 0.000000 0.000064 -0.000028 21 C -0.000111 0.004787 -0.046866 0.000000 0.000001 0.000272 22 C -0.000001 -0.000005 0.371206 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110593 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.463450 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063762 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005060 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000108 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099053 0.000000 0.000000 29 C -0.000000 0.000000 0.000626 -0.000065 0.000000 -0.000000 30 C 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24 C -0.006385 -0.010175 -0.000166 -0.000157 -0.011215 0.000000 25 C -0.004612 -0.034876 0.002583 0.002744 -0.038567 0.000000 26 C 0.002232 0.374016 -0.027190 0.000458 0.004239 0.000000 27 C 0.000075 -0.029576 0.380129 0.003773 0.000435 -0.000000 28 C 0.000001 0.003301 -0.038093 -0.038998 0.003408 0.000000 29 C 0.000001 0.000500 0.003687 0.380756 -0.032193 -0.000000 30 C -0.000160 0.004157 0.000531 -0.027301 0.377983 -0.000000 31 C 0.000000 -0.000197 -0.005197 -0.005341 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000074 0.000398 37 H 0.435571 0.002460 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002460 0.525012 -0.004092 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004092 0.507990 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.508730 -0.004000 0.000000 41 H -0.000007 -0.000124 0.000014 -0.004000 0.508825 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485859 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017244 43 1 S 0.000994 2 F -0.000000 3 F 0.000152 4 O -0.001392 5 H -0.000279 6 N 0.000118 7 N 0.002492 8 N -0.036296 9 N -0.000025 10 N 0.000000 11 C -0.000210 12 C -0.001012 13 C 0.386803 14 C -0.039882 15 C 0.005716 16 C -0.000000 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000023 21 C -0.002625 22 C 0.001073 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 0.001045 34 H -0.000007 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017244 43 H 0.503558 Mulliken charges: 1 1 S 0.432906 2 F -0.304801 3 F -0.316601 4 O -0.566074 5 H 0.356768 6 N -0.516501 7 N -0.286570 8 N -0.297746 9 N -0.496956 10 N -0.527651 11 C 0.188227 12 C 0.283074 13 C -0.073088 14 C 0.148933 15 C -0.005847 16 C -0.238480 17 C 0.350447 18 C -0.236791 19 C -0.189529 20 C 0.294587 21 C -0.069384 22 C 0.048243 23 C -0.350507 24 C 0.291281 25 C 0.054703 26 C -0.151780 27 C -0.114276 28 C 0.046724 29 C -0.108100 30 C -0.134309 31 C 0.286439 32 H 0.165799 33 H 0.189651 34 H 0.158182 35 H 0.148468 36 H 0.216302 37 H 0.230825 38 H 0.165332 39 H 0.179397 40 H 0.178935 41 H 0.175744 42 H 0.197148 43 H 0.196872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.432906 2 F -0.304801 3 F -0.316601 4 O -0.209305 6 N -0.516501 7 N -0.286570 8 N -0.297746 9 N -0.496956 10 N -0.527651 11 C 0.354026 12 C 0.472726 13 C 0.320933 14 C 0.148933 15 C -0.005847 16 C -0.080297 17 C 0.350447 18 C -0.088323 19 C -0.189529 20 C 0.294587 21 C 0.146917 22 C 0.048243 23 C -0.119681 24 C 0.291281 25 C 0.054703 26 C 0.013552 27 C 0.065122 28 C 0.046724 29 C 0.070835 30 C 0.041434 31 C 0.286439 Electronic spatial extent (au): = 101905.3333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= -9.8628 Z= 7.1534 Tot= 12.1913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7520 YY= -323.7649 ZZ= -170.1755 XY= -8.5525 XZ= 40.0965 YZ= -32.3520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8121 YY= -98.2008 ZZ= 55.3886 XY= -8.5525 XZ= 40.0965 YZ= -32.3520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.2707 YYY= -5752.3039 ZZZ= -5017.6507 XYY= -537.8696 XXY= -1396.2638 XXZ= -1147.7685 XZZ= 83.9058 YZZ= -2225.7184 YYZ= -2016.2271 XYZ= 206.8940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7842.8760 YYYY= -82133.1474 ZZZZ= -108548.3410 XXXY= -8337.2378 XXXZ= -5420.3378 YYYX= -10358.5341 YYYZ= -37792.1202 ZZZX= -805.4597 ZZZY= -50590.8133 XXYY= -12384.6816 XXZZ= -12381.0771 YYZZ= -34961.5601 XXYZ= -8985.7263 YYXZ= -878.8353 ZZXY= 144.8934 N-N= 2.801511716546D+03 E-N=-9.707787047406D+03 KE= 1.741008910813D+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=n-octanol)\\gaussian input\\0,1\S,2.190734387 ,5.3510524963,7.7226658973\F,-0.3469539245,7.4250704823,1.4479547377\F ,2.9432304591,10.1635009904,4.8103953911\O,2.7146591679,5.927656169,5. 0377295399\H,1.7676241159,5.7390028569,4.987024871\N,5.1866350963,6.07 70886075,1.6389622514\N,4.9187942432,8.1426024051,2.5244620459\N,4.749 1054453,7.1925747513,3.4718593\N,1.8761613742,7.7232512771,8.748038100 4\N,-0.0924753334,9.1533275704,15.95280471\C,5.1788337674,7.4230058301 ,1.4478385695\C,4.9081925035,5.9713764988,2.9255233572\C,4.4072564548, 7.5469230536,4.8268245781\C,2.9048025815,7.3201882009,5.1317420565\C,2 .0077621494,8.102987363,4.1148232484\C,1.1915191692,7.4015963394,3.221 4531358\C,0.4332603156,8.1139524828,2.3034963163\C,0.4116919485,9.5106 944422,2.289980928\C,1.2495818739,10.1946038282,3.151261307\C,2.041037 7556,9.4955652502,4.0215337216\C,2.5523723686,7.8413270749,6.469245198 1\C,2.1976329206,7.1193841224,7.593782638\C,1.7606235247,5.4993551281, 9.3465236516\C,1.6376778687,6.844249303,9.7298377072\C,1.2689693779,7. 3170893535,11.0736129813\C,1.0793527142,6.4270468339,12.1398437896\C,0 .7291110252,6.8949565009,13.3967095482\C,0.5637368085,8.2712065553,13. 604792087\C,0.7531509473,9.1706236593,12.5456539704\C,1.1027604116,8.6 921861387,11.2935653453\C,0.2019288957,8.757801781,14.8997953954\H,5.3 763581043,7.8874892843,0.4910572564\H,4.8137098022,5.0594582512,3.4968 625905\H,1.1703395077,6.3190223951,3.182087082\H,-0.304461258,10.01125 23547,1.6386411851\H,2.5636598408,8.9189161647,6.5964667043\H,1.608559 6241,4.6165580877,9.9527089617\H,1.2075730159,5.3590166657,12.00168500 7\H,0.5845318242,6.2013756355,14.217651825\H,0.6250975306,10.235075773 9,12.7093832692\H,1.2505332296,9.3798706579,10.4686025183\H,4.66262906 83,8.5950073855,4.9674214065\H,4.9876992969,6.9317089975,5.518693819\\ Version=ES64L-G16RevA.03\HF=-1753.5442576\RMSD=8.392e-10\RMSF=6.365e-0 7\Dipole=0.167496,-3.8803281,2.8143695\Quadrupole=31.8297781,-73.00985 69,41.1800787,-6.358611,29.8107429,-24.0529019\PG=C01 [X(C21H13F2N5O1S 1)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 7 hours 5 minutes 52.2 seconds. Elapsed time: 0 days 1 hours 46 minutes 36.7 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 10:45:44 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-4146.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.190734387,5.3510524963,7.7226658973 F,0,-0.3469539245,7.4250704823,1.4479547377 F,0,2.9432304591,10.1635009904,4.8103953911 O,0,2.7146591679,5.927656169,5.0377295399 H,0,1.7676241159,5.7390028569,4.987024871 N,0,5.1866350963,6.0770886075,1.6389622514 N,0,4.9187942432,8.1426024051,2.5244620459 N,0,4.7491054453,7.1925747513,3.4718593 N,0,1.8761613742,7.7232512771,8.7480381004 N,0,-0.0924753334,9.1533275704,15.95280471 C,0,5.1788337674,7.4230058301,1.4478385695 C,0,4.9081925035,5.9713764988,2.9255233572 C,0,4.4072564548,7.5469230536,4.8268245781 C,0,2.9048025815,7.3201882009,5.1317420565 C,0,2.0077621494,8.102987363,4.1148232484 C,0,1.1915191692,7.4015963394,3.2214531358 C,0,0.4332603156,8.1139524828,2.3034963163 C,0,0.4116919485,9.5106944422,2.289980928 C,0,1.2495818739,10.1946038282,3.151261307 C,0,2.0410377556,9.4955652502,4.0215337216 C,0,2.5523723686,7.8413270749,6.4692451981 C,0,2.1976329206,7.1193841224,7.593782638 C,0,1.7606235247,5.4993551281,9.3465236516 C,0,1.6376778687,6.844249303,9.7298377072 C,0,1.2689693779,7.3170893535,11.0736129813 C,0,1.0793527142,6.4270468339,12.1398437896 C,0,0.7291110252,6.8949565009,13.3967095482 C,0,0.5637368085,8.2712065553,13.604792087 C,0,0.7531509473,9.1706236593,12.5456539704 C,0,1.1027604116,8.6921861387,11.2935653453 C,0,0.2019288957,8.757801781,14.8997953954 H,0,5.3763581043,7.8874892843,0.4910572564 H,0,4.8137098022,5.0594582512,3.4968625905 H,0,1.1703395077,6.3190223951,3.182087082 H,0,-0.304461258,10.0112523547,1.6386411851 H,0,2.5636598408,8.9189161647,6.5964667043 H,0,1.6085596241,4.6165580877,9.9527089617 H,0,1.2075730159,5.3590166657,12.001685007 H,0,0.5845318242,6.2013756355,14.217651825 H,0,0.6250975306,10.2350757739,12.7093832692 H,0,1.2505332296,9.3798706579,10.4686025183 H,0,4.6626290683,8.5950073855,4.9674214065 H,0,4.9876992969,6.9317089975,5.518693819 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.773 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6864 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3473 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.967 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3594 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3206 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3524 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3208 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3473 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4416 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3418 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3392 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1627 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) 1.5498 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0879 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0927 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5658 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4781 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3987 calculate D2E/DX2 analytically ! ! R24 R(15,20) 1.3961 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3875 calculate D2E/DX2 analytically ! ! R26 R(16,34) 1.0835 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.397 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3826 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0898 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3684 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3826 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0851 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4038 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4715 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4025 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3861 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0845 calculate D2E/DX2 analytically ! ! R40 R(27,28) 1.4017 calculate D2E/DX2 analytically ! ! R41 R(27,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.4024 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.4299 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3852 calculate D2E/DX2 analytically ! ! R45 R(29,40) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(30,41) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(22,1,23) 89.042 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.1824 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4162 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2986 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7465 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0314 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.1924 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2062 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2092 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2579 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5316 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3287 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9619 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7094 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.2622 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6144 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.3138 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.0661 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9402 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6266 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2108 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.9357 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1336 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7626 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 110.9539 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.9519 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8987 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.8998 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.1272 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 118.9503 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3882 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5722 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.2997 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7445 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8824 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.6323 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.3698 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.9121 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.6045 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.5717 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.8224 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.5667 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8113 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9838 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.2039 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6685 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.5134 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.746 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6851 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2477 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0657 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.3953 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.2124 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.3897 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6333 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2082 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1585 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6336 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.823 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5428 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7268 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2809 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9922 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.1105 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.8951 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 119.9943 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6855 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9675 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3471 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6849 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.1077 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2073 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9934 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9871 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3632 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.5767 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0583 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.6526 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.2868 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -44.9198 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 74.0045 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.1326 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7084 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2633 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8185 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2139 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.4065 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.0492 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5347 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.317 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7608 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3186 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.7591 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.1537 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.1079 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.1007 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.6512 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.0871 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.0944 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5781 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.493 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5429 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9899 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.3044 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.8333 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.2147 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.8513 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.011 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.3704 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.2385 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.3761 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2424 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.529 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3346 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.547 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.2586 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0462 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.1482 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.2001 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.4034 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.1263 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.2702 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.5913 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.0122 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.196 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.6836 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.271 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.2414 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.2322 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0534 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.6278 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.0866 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9115 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.2144 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.2648 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8611 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1772 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.0894 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 4.9928 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.7406 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.1872 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.3889 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.3315 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3332 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.5316 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7891 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.8589 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.8203 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2602 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.674 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2947 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1192 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.7046 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.3079 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 3.9131 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -176.0744 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.8469 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4391 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1406 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5735 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8617 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0699 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.126 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9423 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.05 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9572 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6704 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2367 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0568 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9746 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8507 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1179 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0711 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9676 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9603 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) 0.001 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0211 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.952 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9399 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0091 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 2.190734 5.351052 7.722666 2 9 0 -0.346954 7.425070 1.447955 3 9 0 2.943230 10.163501 4.810395 4 8 0 2.714659 5.927656 5.037730 5 1 0 1.767624 5.739003 4.987025 6 7 0 5.186635 6.077089 1.638962 7 7 0 4.918794 8.142602 2.524462 8 7 0 4.749105 7.192575 3.471859 9 7 0 1.876161 7.723251 8.748038 10 7 0 -0.092475 9.153328 15.952805 11 6 0 5.178834 7.423006 1.447839 12 6 0 4.908193 5.971376 2.925523 13 6 0 4.407256 7.546923 4.826825 14 6 0 2.904803 7.320188 5.131742 15 6 0 2.007762 8.102987 4.114823 16 6 0 1.191519 7.401596 3.221453 17 6 0 0.433260 8.113952 2.303496 18 6 0 0.411692 9.510694 2.289981 19 6 0 1.249582 10.194604 3.151261 20 6 0 2.041038 9.495565 4.021534 21 6 0 2.552372 7.841327 6.469245 22 6 0 2.197633 7.119384 7.593783 23 6 0 1.760624 5.499355 9.346524 24 6 0 1.637678 6.844249 9.729838 25 6 0 1.268969 7.317089 11.073613 26 6 0 1.079353 6.427047 12.139844 27 6 0 0.729111 6.894957 13.396710 28 6 0 0.563737 8.271207 13.604792 29 6 0 0.753151 9.170624 12.545654 30 6 0 1.102760 8.692186 11.293565 31 6 0 0.201929 8.757802 14.899795 32 1 0 5.376358 7.887489 0.491057 33 1 0 4.813710 5.059458 3.496863 34 1 0 1.170340 6.319022 3.182087 35 1 0 -0.304461 10.011252 1.638641 36 1 0 2.563660 8.918916 6.596467 37 1 0 1.608560 4.616558 9.952709 38 1 0 1.207573 5.359017 12.001685 39 1 0 0.584532 6.201376 14.217652 40 1 0 0.625098 10.235076 12.709383 41 1 0 1.250533 9.379871 10.468603 42 1 0 4.662629 8.595007 4.967421 43 1 0 4.987699 6.931709 5.518694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079083 0.000000 3 F 5.675141 5.443374 0.000000 4 O 2.795685 4.949970 4.248095 0.000000 5 H 2.795221 4.454131 4.581422 0.966973 0.000000 6 N 6.820117 5.698609 5.638228 4.205308 4.797235 7 N 6.500491 5.422345 3.634883 4.010076 4.665981 8 N 5.292053 5.488175 3.725489 2.861982 3.646619 9 N 2.603396 7.636908 4.753786 4.206380 4.253733 10 N 9.349092 14.609665 11.592638 11.722791 11.634686 11 C 7.252254 5.525788 4.880064 4.603862 5.195965 12 C 5.548149 5.649159 4.998772 3.045474 3.763902 13 C 4.256843 5.833877 2.998353 2.351891 3.203420 14 C 3.331708 4.914795 2.861672 1.408594 1.953014 15 C 4.541272 3.621664 2.367412 2.466480 2.531171 16 C 5.046194 2.347924 3.636117 2.791293 2.492661 17 C 6.331645 1.347310 4.096967 4.178601 3.823904 18 C 7.069772 2.373685 3.631437 5.068722 4.830968 19 C 6.726329 3.622222 2.371105 4.889996 4.846728 20 C 5.558577 4.075876 1.372003 3.770463 3.888276 21 C 2.811283 5.813151 2.880459 2.395352 2.689345 22 C 1.773036 6.658796 4.191635 2.867218 2.980863 23 C 1.686388 8.398670 6.612811 4.433885 4.366086 24 C 2.562079 8.536141 6.076414 4.900603 4.871625 25 C 3.992969 9.760951 7.080473 6.360223 6.307580 26 C 4.680213 10.832677 8.435398 7.305042 7.218722 27 C 6.059270 12.008817 9.450423 8.645844 8.552049 28 C 6.765636 12.220229 9.305062 9.138559 9.062412 29 C 6.317989 11.287875 8.100400 8.410308 8.362897 30 C 5.009809 10.032114 6.898086 7.026829 6.995412 31 C 8.189779 13.528838 10.549252 10.563327 10.479865 32 H 8.299269 5.821150 5.455000 5.621193 6.152453 33 H 4.982212 6.035445 5.592434 2.744823 3.458468 34 H 4.753423 2.555922 4.535917 2.445710 1.987705 35 H 8.059704 2.593550 4.542104 6.111027 5.810106 36 H 3.759927 6.100035 2.209777 3.376403 3.651825 37 H 2.418988 9.167476 7.680710 5.205714 5.093447 38 H 4.390521 10.865834 8.821010 7.147820 7.047234 39 H 6.744463 12.861969 10.476563 9.427796 9.317616 40 H 7.153478 11.647351 8.232428 9.042920 9.008599 41 H 4.965433 9.367246 5.957735 6.599684 6.600833 42 H 4.921878 6.233083 2.332630 3.303679 4.066719 43 H 3.896021 6.728510 3.889218 2.531039 3.474781 6 7 8 9 10 6 N 0.000000 7 N 2.263227 0.000000 8 N 2.189807 1.352371 0.000000 9 N 8.012992 6.940199 6.031044 0.000000 10 N 15.563365 14.368534 13.529947 7.604559 0.000000 11 C 1.359442 1.320817 2.081928 8.018149 15.529802 12 C 1.320585 2.207982 1.347263 6.794406 14.312287 13 C 3.595874 2.432566 1.441650 4.670487 12.108491 14 C 4.353340 3.395650 2.484542 3.781291 11.377147 15 C 4.509921 3.317367 2.959260 4.650613 12.068638 16 C 4.496615 3.863608 3.572508 5.578112 12.915282 17 C 5.213923 4.491065 4.565143 6.615643 13.698917 18 C 5.917225 4.715997 5.058030 6.859018 13.676792 19 C 5.894181 4.250495 4.621864 6.150130 12.913748 20 C 5.220863 3.514714 3.597157 5.050557 12.125355 21 C 5.777847 4.609993 3.772378 2.379937 9.932495 22 C 6.743916 5.843775 4.848260 1.341755 8.902515 23 C 8.454456 7.968772 6.805123 2.305916 7.773573 24 C 8.868252 8.023022 6.997471 1.339197 6.859343 25 C 10.290692 9.332238 8.361430 2.437611 5.388118 26 C 11.280991 10.494761 9.443891 3.717445 4.831610 27 C 12.600915 11.718184 10.712217 4.859212 3.508399 28 C 13.014086 11.906166 11.016219 5.060709 2.592666 29 C 12.172989 10.901087 10.110098 4.216388 3.510564 30 C 10.804079 9.579213 8.759210 2.831376 4.832158 31 C 14.418156 13.258060 12.398567 6.458906 1.162731 32 H 2.152030 2.099805 3.124345 8.969732 16.449198 33 H 2.150916 3.234561 2.134241 6.580261 13.999318 34 H 4.309338 4.220051 3.695217 5.783585 13.142268 35 H 6.754982 5.617733 6.069940 7.780333 14.341417 36 H 6.287514 4.767656 4.185642 2.555685 9.728878 37 H 9.168105 8.863943 7.648549 3.342811 7.712130 38 H 11.123605 10.551742 9.416067 4.077111 5.630121 39 H 13.394709 12.620811 11.567117 5.822464 3.490432 40 H 12.674806 11.249306 10.563906 4.854552 3.493547 41 H 10.215861 8.837213 8.122727 2.469036 5.650794 42 H 4.206321 2.497667 2.052072 4.776759 11.983380 43 H 3.977722 3.230547 2.077140 4.553776 11.815855 11 12 13 14 15 11 C 0.000000 12 C 2.089025 0.000000 13 C 3.468174 2.519569 0.000000 14 C 4.330466 3.271126 1.549758 0.000000 15 C 4.198914 3.790870 2.563928 1.565752 0.000000 16 C 4.364040 3.993340 3.597124 2.567328 1.398682 17 C 4.871347 5.000257 4.741451 3.838953 2.400017 18 C 5.271934 5.757534 5.124111 4.369156 2.803414 19 C 5.101218 5.592141 4.448442 3.863201 2.424489 20 C 4.556882 4.673513 3.169336 2.590544 1.396096 21 C 5.682237 4.648071 2.494958 1.478076 2.430714 22 C 6.837571 5.518849 3.566691 2.569446 3.620316 23 C 8.818947 7.166536 5.623600 4.731698 5.848989 24 C 9.025866 7.599794 5.674844 4.793183 5.766261 25 C 10.390081 9.024758 6.994572 6.162937 7.041889 26 C 11.494201 9.988561 8.112294 7.296812 8.250556 27 C 12.761441 11.312094 9.348622 8.557111 9.447100 28 C 13.031120 11.756287 9.609888 8.841810 9.600678 29 C 12.074864 10.956572 8.693056 7.938501 8.590274 30 C 10.731427 9.586879 7.351874 6.564892 7.259512 31 C 14.405083 13.164204 10.982520 10.236558 10.954699 32 H 1.081754 3.133256 4.455785 5.288324 4.952329 33 H 3.149313 1.080255 2.849822 3.380482 4.185485 34 H 4.504933 3.762742 3.832823 2.794969 2.180322 35 H 6.066461 6.719258 6.199816 5.453710 3.888358 36 H 5.965338 5.259339 2.900491 2.194932 2.670827 37 H 9.641360 7.880638 6.534098 5.677287 6.811421 38 H 11.463622 9.820707 8.154970 7.343221 8.388818 39 H 13.626009 12.093763 10.227969 9.444001 10.378288 40 H 12.468626 11.499911 9.146891 8.432928 8.962367 41 H 10.031702 9.049550 6.719692 5.954912 6.524901 42 H 3.745333 3.333630 1.087871 2.177641 2.831488 43 H 4.104847 2.766422 1.092742 2.153859 3.496108 16 17 18 19 20 16 C 0.000000 17 C 1.387463 0.000000 18 C 2.433940 1.396974 0.000000 19 C 2.794493 2.390439 1.382605 0.000000 20 C 2.397189 2.728636 2.377661 1.368368 0.000000 21 C 3.548723 4.681712 4.983528 4.271322 2.998209 22 C 4.495461 5.664742 6.085907 5.485597 4.293218 23 C 6.438858 7.629040 8.228320 7.790237 6.663621 24 C 6.547424 7.629765 7.997777 7.392778 6.306894 25 C 7.852997 8.845810 9.093900 8.428767 7.421164 26 C 8.972180 10.000841 10.342845 9.747722 8.731987 27 C 10.198350 11.163909 11.415002 10.776260 9.817242 28 C 10.438585 11.303143 11.383514 10.651110 9.773449 29 C 9.500650 10.301489 10.266989 9.463065 8.626985 30 C 8.175114 9.033489 9.067087 8.281059 7.376193 31 C 11.798401 12.614865 12.634012 11.882341 11.057269 32 H 5.020362 5.269766 5.524385 5.424919 5.116105 33 H 4.322236 5.471965 6.375565 6.260365 5.257569 34 H 1.083496 2.130019 3.399731 3.876514 3.399001 35 H 3.399052 2.141498 1.089806 2.176393 3.383116 36 H 3.946612 4.859646 4.850463 3.901746 2.689970 37 H 7.296586 8.492559 9.170740 8.803587 7.692242 38 H 9.014702 10.111582 10.591839 10.085369 9.027099 39 H 11.078147 12.067640 12.379451 11.783597 10.813599 40 H 9.918178 10.621603 10.446732 9.578586 8.833487 41 H 7.512538 8.302978 8.222568 7.362559 6.496382 42 H 4.064633 5.021501 5.106627 4.184022 2.928899 43 H 4.461961 5.698957 6.165679 5.497703 4.183021 21 22 23 24 25 21 C 0.000000 22 C 1.382616 0.000000 23 C 3.793472 2.426432 0.000000 24 C 3.530197 2.225304 1.403847 0.000000 25 C 4.808550 3.607038 2.555136 1.471481 0.000000 26 C 6.027078 4.732500 3.021155 2.508767 1.401777 27 C 7.225625 5.990066 4.406328 3.778097 2.422070 28 C 7.419939 6.334710 5.220014 4.266712 2.795454 29 C 6.475104 5.551139 4.972690 3.758088 2.422512 30 C 5.108757 4.166635 3.797094 2.479163 1.402461 31 C 8.799925 7.748875 6.624638 5.696624 4.225388 32 H 6.611789 7.819398 9.858803 10.021035 11.366023 33 H 4.656984 5.279385 6.613122 7.219601 8.664250 34 H 3.877220 4.599888 6.246645 6.585386 7.955001 35 H 6.017043 7.077223 9.166965 8.903329 9.937449 36 H 1.085132 2.089720 4.461062 3.870362 4.928175 37 H 4.839880 3.489367 1.081626 2.239001 2.943572 38 H 6.211138 4.848579 2.715776 2.748126 2.167749 39 H 8.160860 6.878988 5.060031 4.654340 3.405621 40 H 6.955842 6.192719 5.918217 4.626091 3.406605 41 H 4.478477 3.777749 4.071567 2.669275 2.149754 42 H 2.697534 3.892485 6.097642 5.907291 7.101801 43 H 2.767990 3.482196 5.207489 5.381824 6.695864 26 27 28 29 30 26 C 0.000000 27 C 1.386117 0.000000 28 C 2.410987 1.401682 0.000000 29 C 2.792544 2.429719 1.402356 0.000000 30 C 2.418179 2.791570 2.410299 1.385227 0.000000 31 C 3.717475 2.450996 1.429935 2.452804 3.717620 32 H 12.501655 13.752741 13.974212 12.974351 11.644971 33 H 9.514034 10.865541 11.425753 10.736407 9.367840 34 H 8.958870 10.240356 10.621289 9.797043 8.451778 35 H 11.181982 12.207856 12.123131 10.990365 9.845698 36 H 6.256326 7.328389 7.316819 6.223675 4.924263 37 H 2.888163 4.222046 5.271226 5.309859 4.320240 38 H 1.084535 2.129350 3.386049 3.876951 3.409170 39 H 2.147804 1.084391 2.158756 3.411809 3.875949 40 H 3.877087 3.411691 2.159237 1.084557 2.147839 41 H 3.397281 3.875628 3.396544 2.146000 1.084117 42 H 8.305635 9.455984 9.566083 8.546635 7.259628 43 H 7.705160 8.955448 9.314005 8.504252 7.179218 31 32 33 34 35 31 C 0.000000 32 H 15.334402 0.000000 33 H 12.844187 4.165237 0.000000 34 H 12.007920 5.233768 3.867781 0.000000 35 H 13.329883 6.172441 7.359954 4.264953 0.000000 36 H 8.634176 6.800819 5.437434 4.512070 5.830896 37 H 6.603194 10.696642 7.221295 6.995123 10.093864 38 H 4.578439 12.500660 9.242617 8.871770 11.459591 39 H 2.673391 14.636392 11.581245 11.051728 13.173343 40 H 2.675690 13.318150 11.366707 10.315141 11.111953 41 H 4.595869 10.899589 8.942446 7.903704 8.988040 42 H 10.889279 4.587791 3.832163 4.534712 6.144796 43 H 10.688465 5.132417 2.761050 4.517450 7.248818 36 37 38 39 40 36 H 0.000000 37 H 5.539573 0.000000 38 H 6.612733 2.215928 0.000000 39 H 8.329732 4.663691 2.451175 0.000000 40 H 6.546606 6.335155 4.961458 4.306653 0.000000 41 H 4.114634 4.804527 4.303424 4.960016 2.478638 42 H 2.676635 7.071668 8.478792 10.388797 8.884225 43 H 3.314597 6.036472 7.667587 9.777174 9.036069 41 42 43 41 H 0.000000 42 H 6.520844 0.000000 43 H 6.667946 1.782171 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148745 0.0583569 0.0552110 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5117165462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : n-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.96D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4146.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37255728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3339 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1773 1234. Error on total polarization charges = 0.00934 SCF Done: E(RAPF) = -1753.54425760 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0072 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The smallest alpha delta epsilon is 0.35464565D-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= 9.8629, EpsInf= 2.0435) 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= 9.8629, EpsInf= 2.0435) 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= 1.84D+03 2.10D+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= 3.36D+02 4.27D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.61D+00 2.14D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.97D-02 1.59D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.48D-05 9.01D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.16D-08 2.34D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.22D-10 7.56D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.42D-13 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-13 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 609.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04338 -24.75583 -24.75259 -19.23708 -14.46860 Alpha occ. eigenvalues -- -14.40982 -14.39926 -14.38392 -14.36767 -10.32724 Alpha occ. eigenvalues -- -10.31606 -10.29921 -10.29587 -10.29308 -10.29187 Alpha occ. eigenvalues -- -10.28108 -10.28054 -10.27624 -10.27408 -10.26875 Alpha occ. eigenvalues -- -10.26157 -10.26011 -10.25346 -10.25036 -10.24936 Alpha occ. eigenvalues -- -10.24650 -10.24154 -10.22940 -10.22108 -10.19801 Alpha occ. eigenvalues -- -8.05861 -6.00483 -6.00111 -5.99921 -1.24266 Alpha occ. eigenvalues -- -1.23312 -1.11177 -1.09588 -1.02552 -0.93903 Alpha occ. eigenvalues -- -0.93371 -0.90919 -0.88991 -0.87084 -0.85977 Alpha occ. eigenvalues -- -0.85664 -0.82725 -0.79434 -0.79310 -0.76628 Alpha occ. eigenvalues -- -0.75674 -0.73834 -0.68964 -0.67878 -0.65179 Alpha occ. eigenvalues -- -0.64950 -0.63334 -0.62525 -0.61964 -0.60975 Alpha occ. eigenvalues -- -0.59577 -0.58374 -0.56614 -0.56164 -0.54703 Alpha occ. eigenvalues -- -0.53932 -0.53035 -0.51783 -0.51006 -0.50731 Alpha occ. eigenvalues -- -0.49312 -0.48336 -0.47716 -0.47311 -0.46962 Alpha occ. eigenvalues -- -0.46784 -0.45672 -0.45508 -0.44870 -0.44531 Alpha occ. eigenvalues -- -0.43788 -0.43532 -0.43070 -0.42608 -0.42392 Alpha occ. eigenvalues -- -0.41922 -0.40044 -0.39777 -0.38554 -0.38437 Alpha occ. eigenvalues -- -0.38239 -0.37737 -0.37042 -0.35869 -0.35267 Alpha occ. eigenvalues -- -0.34559 -0.33597 -0.33439 -0.32616 -0.32085 Alpha occ. eigenvalues -- -0.30538 -0.29475 -0.29042 -0.28042 -0.26963 Alpha occ. eigenvalues -- -0.26495 -0.24300 -0.19418 Alpha virt. eigenvalues -- -0.15872 -0.07804 -0.02905 -0.01905 -0.00176 Alpha virt. eigenvalues -- 0.00399 0.00688 0.01222 0.02685 0.03202 Alpha virt. eigenvalues -- 0.05097 0.06419 0.08430 0.09735 0.10185 Alpha virt. eigenvalues -- 0.10735 0.11789 0.12707 0.13803 0.13991 Alpha virt. eigenvalues -- 0.14927 0.15307 0.15645 0.16334 0.16927 Alpha virt. eigenvalues -- 0.17276 0.17527 0.17778 0.18302 0.18943 Alpha virt. eigenvalues -- 0.19930 0.20305 0.20754 0.21866 0.22160 Alpha virt. eigenvalues -- 0.23000 0.23847 0.24738 0.25489 0.26542 Alpha virt. eigenvalues -- 0.27117 0.28491 0.29206 0.29988 0.30584 Alpha virt. eigenvalues -- 0.32088 0.32589 0.34123 0.34635 0.35249 Alpha virt. eigenvalues -- 0.36091 0.37239 0.38324 0.39834 0.40054 Alpha virt. eigenvalues -- 0.41069 0.43112 0.44358 0.45238 0.46888 Alpha virt. eigenvalues -- 0.47664 0.48311 0.49045 0.49588 0.49898 Alpha virt. eigenvalues -- 0.50452 0.51449 0.52145 0.53165 0.53586 Alpha virt. eigenvalues -- 0.53744 0.53997 0.54580 0.54799 0.55474 Alpha virt. eigenvalues -- 0.56084 0.56360 0.57328 0.57642 0.57848 Alpha virt. eigenvalues -- 0.58626 0.58962 0.59319 0.59564 0.59907 Alpha virt. eigenvalues -- 0.60437 0.61390 0.61794 0.62192 0.62439 Alpha virt. eigenvalues -- 0.63823 0.64213 0.64873 0.65438 0.65631 Alpha virt. eigenvalues -- 0.66170 0.66530 0.66755 0.67187 0.68115 Alpha virt. eigenvalues -- 0.69960 0.70360 0.70590 0.71293 0.72054 Alpha virt. eigenvalues -- 0.72292 0.72862 0.73785 0.74539 0.75613 Alpha virt. eigenvalues -- 0.76004 0.77070 0.77364 0.77592 0.78344 Alpha virt. eigenvalues -- 0.78829 0.79103 0.79574 0.80127 0.80498 Alpha virt. eigenvalues -- 0.81887 0.82295 0.83038 0.83385 0.83414 Alpha virt. eigenvalues -- 0.84033 0.84642 0.85736 0.86139 0.86502 Alpha virt. eigenvalues -- 0.86876 0.87607 0.87988 0.88457 0.88892 Alpha virt. eigenvalues -- 0.89915 0.90134 0.90486 0.91566 0.92352 Alpha virt. eigenvalues -- 0.92759 0.93904 0.94411 0.94925 0.96387 Alpha virt. eigenvalues -- 0.97205 0.98001 0.98833 0.99413 1.00656 Alpha virt. eigenvalues -- 1.01495 1.02544 1.04020 1.05405 1.06142 Alpha virt. eigenvalues -- 1.07697 1.09774 1.11049 1.11395 1.12635 Alpha virt. eigenvalues -- 1.13024 1.15024 1.16079 1.16366 1.18000 Alpha virt. eigenvalues -- 1.19254 1.20042 1.21438 1.22420 1.22539 Alpha virt. eigenvalues -- 1.23815 1.23866 1.24898 1.25434 1.27528 Alpha virt. eigenvalues -- 1.27750 1.29431 1.29988 1.30482 1.31035 Alpha virt. eigenvalues -- 1.31438 1.32942 1.34333 1.35148 1.35390 Alpha virt. eigenvalues -- 1.36281 1.36417 1.37007 1.37400 1.38071 Alpha virt. eigenvalues -- 1.39007 1.39881 1.40938 1.41819 1.42290 Alpha virt. eigenvalues -- 1.43590 1.44304 1.45517 1.46219 1.46928 Alpha virt. eigenvalues -- 1.47368 1.48606 1.49400 1.49761 1.50265 Alpha virt. eigenvalues -- 1.51403 1.51545 1.53055 1.53791 1.54803 Alpha virt. eigenvalues -- 1.57402 1.58260 1.61362 1.62482 1.63997 Alpha virt. eigenvalues -- 1.66005 1.66706 1.68477 1.70159 1.71588 Alpha virt. eigenvalues -- 1.72624 1.74318 1.75368 1.76103 1.76739 Alpha virt. eigenvalues -- 1.77500 1.78132 1.78929 1.79730 1.80587 Alpha virt. eigenvalues -- 1.81335 1.81771 1.82809 1.83167 1.84244 Alpha virt. eigenvalues -- 1.85124 1.86776 1.87577 1.88077 1.88513 Alpha virt. eigenvalues -- 1.89126 1.90978 1.91198 1.91693 1.91978 Alpha virt. eigenvalues -- 1.92781 1.92845 1.94609 1.94859 1.95692 Alpha virt. eigenvalues -- 1.95830 1.96495 1.96806 1.97981 1.99304 Alpha virt. eigenvalues -- 2.00076 2.00905 2.02295 2.02610 2.03125 Alpha virt. eigenvalues -- 2.04591 2.05043 2.05743 2.06300 2.06902 Alpha virt. eigenvalues -- 2.08241 2.09372 2.09835 2.10547 2.11339 Alpha virt. eigenvalues -- 2.12433 2.12777 2.14479 2.15657 2.16721 Alpha virt. eigenvalues -- 2.18621 2.19871 2.21879 2.22635 2.24241 Alpha virt. eigenvalues -- 2.24446 2.25394 2.26384 2.27482 2.27952 Alpha virt. eigenvalues -- 2.28002 2.29365 2.30261 2.30500 2.31198 Alpha virt. eigenvalues -- 2.31884 2.32543 2.34067 2.35186 2.36630 Alpha virt. eigenvalues -- 2.37397 2.38556 2.39030 2.39404 2.40136 Alpha virt. eigenvalues -- 2.41973 2.42775 2.43302 2.44017 2.44782 Alpha virt. eigenvalues -- 2.47010 2.47186 2.48092 2.48989 2.49288 Alpha virt. eigenvalues -- 2.49674 2.50987 2.51566 2.52623 2.52743 Alpha virt. eigenvalues -- 2.54583 2.55324 2.56950 2.58199 2.59390 Alpha virt. eigenvalues -- 2.59613 2.60251 2.61433 2.62352 2.63103 Alpha virt. eigenvalues -- 2.63563 2.64021 2.64228 2.65814 2.66384 Alpha virt. eigenvalues -- 2.66913 2.68036 2.69571 2.69983 2.70803 Alpha virt. eigenvalues -- 2.71915 2.74391 2.76234 2.77018 2.77791 Alpha virt. eigenvalues -- 2.80552 2.81555 2.82494 2.82959 2.83133 Alpha virt. eigenvalues -- 2.84773 2.87245 2.88853 2.90688 2.93806 Alpha virt. eigenvalues -- 2.95231 2.96211 2.97515 2.98483 3.04247 Alpha virt. eigenvalues -- 3.04878 3.06771 3.07127 3.09195 3.12436 Alpha virt. eigenvalues -- 3.14480 3.16566 3.18202 3.19138 3.21077 Alpha virt. eigenvalues -- 3.25373 3.26460 3.30644 3.33095 3.36045 Alpha virt. eigenvalues -- 3.38914 3.41351 3.41957 3.44569 3.44825 Alpha virt. eigenvalues -- 3.48702 3.51321 3.51838 3.57245 3.67731 Alpha virt. eigenvalues -- 3.79502 3.83650 3.94909 4.03777 4.04673 Alpha virt. eigenvalues -- 4.05964 4.08953 4.11858 4.13137 4.15184 Alpha virt. eigenvalues -- 4.15473 4.17585 4.18855 4.22755 4.23264 Alpha virt. eigenvalues -- 4.29028 4.32448 4.34524 4.38555 4.42021 Alpha virt. eigenvalues -- 4.42734 4.43383 4.47340 4.53871 4.62816 Alpha virt. eigenvalues -- 4.64954 4.71367 4.78718 4.90749 5.21106 Alpha virt. eigenvalues -- 5.49696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.208595 -0.000000 -0.000003 0.022980 -0.000876 0.000000 2 F -0.000000 9.107983 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.149131 0.000010 0.000001 -0.000000 4 O 0.022980 0.000000 0.000010 8.204580 0.289328 -0.000057 5 H -0.000876 0.000000 0.000001 0.289328 0.375037 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000057 0.000004 6.772732 7 N 0.000000 0.000000 -0.000056 0.000108 0.000001 -0.068127 8 N -0.000031 -0.000000 -0.000365 -0.002383 -0.000191 -0.075766 9 N -0.074396 -0.000000 -0.000006 0.000234 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 0.448605 12 C 0.000002 -0.000000 -0.000009 0.004030 -0.000323 0.504491 13 C -0.000026 0.000000 -0.003496 -0.067817 0.008214 0.005677 14 C -0.002166 -0.000020 -0.001924 0.198933 -0.024763 -0.000043 15 C 0.000886 0.004366 -0.062783 -0.035617 -0.005964 -0.000085 16 C -0.000032 -0.041774 0.002054 -0.003807 0.004676 -0.000193 17 C -0.000010 0.273422 0.000134 0.000888 0.000005 -0.000010 18 C 0.000001 -0.042633 0.001888 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004074 -0.039152 -0.000079 0.000007 0.000001 20 C -0.000068 0.000035 0.240557 0.002494 0.000380 0.000009 21 C -0.074105 0.000000 -0.002908 -0.056128 -0.003743 -0.000000 22 C 0.265088 0.000000 0.000835 -0.007824 0.001204 0.000000 23 C 0.312467 0.000000 0.000000 0.000619 -0.000146 0.000000 24 C -0.071205 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001901 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000132 -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 0.000133 -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 -0.041052 33 H 0.000036 -0.000000 0.000000 0.004315 -0.000159 -0.029630 34 H -0.000064 -0.000890 -0.000015 0.007111 0.001067 0.000003 35 H -0.000000 0.000237 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004223 -0.000000 0.019034 0.002656 -0.000031 -0.000000 37 H -0.027444 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000010 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 0.000084 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013526 0.002866 -0.000193 -0.000175 43 H 0.000994 -0.000000 0.000152 -0.001392 -0.000279 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074396 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000056 -0.000365 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000108 -0.002383 0.000234 0.000000 0.000008 0.004030 5 H 0.000001 -0.000191 0.000005 0.000000 0.000001 -0.000323 6 N -0.068127 -0.075766 -0.000000 0.000000 0.448605 0.504491 7 N 6.798340 0.280613 -0.000000 0.000000 0.466785 -0.103897 8 N 0.280613 6.747057 0.000000 0.000000 -0.114291 0.374450 9 N -0.000000 0.000000 6.939936 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.738529 0.000000 0.000000 11 C 0.466785 -0.114291 0.000000 0.000000 4.716621 -0.124812 12 C -0.103897 0.374450 -0.000000 0.000000 -0.124812 4.703917 13 C -0.051774 0.233128 -0.000028 -0.000000 0.008971 -0.042036 14 C -0.001348 -0.044585 0.002690 -0.000000 -0.000077 -0.001773 15 C 0.000857 -0.005671 -0.000089 -0.000000 0.000335 0.000382 16 C -0.000626 0.003814 -0.000000 0.000000 0.000159 0.001659 17 C 0.000029 -0.000121 -0.000000 0.000000 0.000074 0.000017 18 C -0.000039 0.000030 0.000000 0.000000 -0.000003 0.000001 19 C -0.000036 -0.000198 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003481 -0.001965 -0.000021 0.000000 0.000064 -0.000028 21 C -0.000111 0.004787 -0.046866 0.000000 0.000001 0.000272 22 C -0.000001 -0.000005 0.371206 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110593 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.463450 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063762 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005060 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000124 -0.000108 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.099053 0.000000 0.000000 29 C -0.000000 0.000000 0.000626 -0.000065 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010043 -0.000091 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.887479 0.000000 0.000000 32 H -0.047625 0.005322 -0.000000 0.000000 0.404121 0.005986 33 H 0.003007 -0.041107 -0.000000 0.000000 0.005485 0.391258 34 H -0.000035 0.000130 0.000000 0.000000 -0.000005 0.000547 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000032 0.000747 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003693 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000021 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000528 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000513 -0.000000 0.000000 41 H -0.000000 0.000000 0.015247 -0.000000 0.000000 -0.000000 42 H 0.004542 -0.028641 0.000002 0.000000 -0.000054 0.003824 43 H 0.002492 -0.036296 -0.000025 0.000000 -0.000210 -0.001012 13 14 15 16 17 18 1 S -0.000026 -0.002166 0.000886 -0.000032 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004366 -0.041774 0.273422 -0.042633 3 F -0.003496 -0.001924 -0.062783 0.002054 0.000134 0.001888 4 O -0.067817 0.198933 -0.035617 -0.003807 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4.970701 31 C 0.001110 0.005086 -0.040907 0.245790 -0.041250 0.004731 32 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000013 0.000000 -0.000000 0.000000 0.000000 -0.000005 37 H -0.004612 0.002232 0.000075 0.000001 0.000001 -0.000160 38 H -0.034876 0.374016 -0.029576 0.003301 0.000500 0.004157 39 H 0.002583 -0.027190 0.380129 -0.038093 0.003687 0.000531 40 H 0.002744 0.000458 0.003773 -0.038998 0.380756 -0.027301 41 H -0.038567 0.004239 0.000435 0.003408 -0.032193 0.377983 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 0.000036 -0.000064 -0.000000 0.004223 2 F 0.000000 -0.000000 -0.000000 -0.000890 0.000237 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 -0.000010 0.019034 4 O 0.000000 0.000000 0.004315 0.007111 -0.000000 0.002656 5 H 0.000000 0.000000 -0.000159 0.001067 -0.000000 -0.000031 6 N 0.000000 -0.041052 -0.029630 0.000003 0.000000 -0.000000 7 N 0.000000 -0.047625 0.003007 -0.000035 -0.000000 -0.000007 8 N 0.000000 0.005322 -0.041107 0.000130 -0.000000 0.000032 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000747 10 N 0.887479 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.404121 0.005485 -0.000005 0.000000 -0.000000 12 C 0.000000 0.005986 0.391258 0.000547 -0.000000 -0.000005 13 C 0.000000 -0.000130 0.001929 -0.000695 0.000000 -0.001388 14 C 0.000000 0.000003 -0.000268 -0.009190 0.000013 -0.023315 15 C -0.000000 0.000003 0.000103 -0.043383 0.000581 -0.009267 16 C 0.000000 0.000004 0.000044 0.359274 0.005294 -0.000200 17 C -0.000000 0.000001 -0.000000 -0.016434 -0.045439 0.000009 18 C -0.000000 0.000000 0.000000 0.006115 0.366330 -0.000015 19 C -0.000000 0.000000 0.000000 -0.000074 -0.031246 0.000170 20 C 0.000000 -0.000000 -0.000004 0.003326 0.002885 -0.000331 21 C -0.000000 -0.000000 0.000037 0.000552 0.000002 0.347872 22 C 0.000000 -0.000000 -0.000000 -0.000014 -0.000000 -0.026233 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 0.000429 25 C 0.001110 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005086 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040907 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245790 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 0.004731 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.662434 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.507685 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.474400 0.000049 0.000000 -0.000001 34 H -0.000000 0.000000 0.000049 0.534616 -0.000143 -0.000024 35 H 0.000000 0.000000 0.000000 -0.000143 0.553027 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000024 0.000000 0.468712 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000197 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005197 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005341 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000074 42 H 0.000000 -0.000020 -0.000086 0.000000 -0.000000 0.000398 43 H -0.000000 0.000005 0.001045 -0.000007 -0.000000 0.000125 37 38 39 40 41 42 1 S -0.027444 0.000010 -0.000000 -0.000000 0.000084 -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 0.013526 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002866 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000193 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004542 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028641 9 N 0.003693 0.000021 0.000001 -0.000003 0.015247 0.000002 10 N 0.000000 -0.000000 0.000528 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000054 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003824 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372877 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028909 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006282 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000040 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 0.000105 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001075 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000033 -0.000804 22 C 0.002587 -0.000001 -0.000000 0.000000 -0.000286 0.000171 23 C 0.361245 0.004217 0.000005 0.000001 0.000550 0.000000 24 C -0.006385 -0.010175 -0.000166 -0.000157 -0.011215 0.000000 25 C -0.004612 -0.034876 0.002583 0.002744 -0.038567 0.000000 26 C 0.002232 0.374016 -0.027190 0.000458 0.004239 0.000000 27 C 0.000075 -0.029576 0.380129 0.003773 0.000435 -0.000000 28 C 0.000001 0.003301 -0.038093 -0.038998 0.003408 0.000000 29 C 0.000001 0.000500 0.003687 0.380756 -0.032193 -0.000000 30 C -0.000160 0.004157 0.000531 -0.027301 0.377983 -0.000000 31 C 0.000000 -0.000197 -0.005197 -0.005341 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000086 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000074 0.000398 37 H 0.435571 0.002460 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002460 0.525012 -0.004092 0.000014 -0.000124 0.000000 39 H -0.000002 -0.004092 0.507990 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.508730 -0.004000 0.000000 41 H -0.000007 -0.000124 0.000014 -0.004000 0.508825 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485859 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017244 43 1 S 0.000994 2 F -0.000000 3 F 0.000152 4 O -0.001392 5 H -0.000279 6 N 0.000118 7 N 0.002492 8 N -0.036296 9 N -0.000025 10 N 0.000000 11 C -0.000210 12 C -0.001012 13 C 0.386803 14 C -0.039882 15 C 0.005716 16 C -0.000000 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000023 21 C -0.002625 22 C 0.001073 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 0.001045 34 H -0.000007 35 H -0.000000 36 H 0.000125 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017244 43 H 0.503558 Mulliken charges: 1 1 S 0.432906 2 F -0.304801 3 F -0.316601 4 O -0.566074 5 H 0.356768 6 N -0.516501 7 N -0.286570 8 N -0.297746 9 N -0.496956 10 N -0.527651 11 C 0.188227 12 C 0.283075 13 C -0.073088 14 C 0.148933 15 C -0.005847 16 C -0.238480 17 C 0.350447 18 C -0.236792 19 C -0.189529 20 C 0.294587 21 C -0.069384 22 C 0.048243 23 C -0.350507 24 C 0.291282 25 C 0.054703 26 C -0.151780 27 C -0.114276 28 C 0.046724 29 C -0.108100 30 C -0.134309 31 C 0.286439 32 H 0.165799 33 H 0.189651 34 H 0.158182 35 H 0.148468 36 H 0.216302 37 H 0.230825 38 H 0.165332 39 H 0.179397 40 H 0.178935 41 H 0.175744 42 H 0.197148 43 H 0.196872 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.432906 2 F -0.304801 3 F -0.316601 4 O -0.209305 6 N -0.516501 7 N -0.286570 8 N -0.297746 9 N -0.496956 10 N -0.527651 11 C 0.354026 12 C 0.472726 13 C 0.320933 14 C 0.148933 15 C -0.005847 16 C -0.080297 17 C 0.350447 18 C -0.088323 19 C -0.189529 20 C 0.294587 21 C 0.146918 22 C 0.048243 23 C -0.119681 24 C 0.291282 25 C 0.054703 26 C 0.013552 27 C 0.065122 28 C 0.046724 29 C 0.070835 30 C 0.041434 31 C 0.286439 APT charges: 1 1 S 0.470195 2 F -0.804702 3 F -0.355084 4 O -0.528322 5 H 0.239189 6 N -0.623432 7 N -0.308517 8 N -0.392335 9 N 0.073421 10 N -0.601211 11 C 0.286704 12 C 0.426609 13 C 0.566273 14 C 0.033630 15 C 0.389076 16 C -0.276124 17 C 0.783463 18 C 0.633095 19 C -0.938269 20 C 0.112530 21 C 0.631805 22 C -0.118636 23 C -0.685189 24 C -0.156954 25 C 0.197758 26 C -0.182603 27 C 0.054757 28 C -0.100597 29 C -0.000654 30 C -0.218239 31 C 0.499931 32 H 0.075270 33 H 0.121789 34 H 0.117373 35 H -0.071457 36 H 0.080523 37 H 0.178593 38 H 0.093928 39 H 0.060813 40 H 0.064723 41 H 0.113259 42 H 0.066148 43 H -0.008532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.470195 2 F -0.804702 3 F -0.355084 4 O -0.289132 6 N -0.623432 7 N -0.308517 8 N -0.392335 9 N 0.073421 10 N -0.601211 11 C 0.361974 12 C 0.548398 13 C 0.623889 14 C 0.033630 15 C 0.389076 16 C -0.158751 17 C 0.783463 18 C 0.561638 19 C -0.938269 20 C 0.112530 21 C 0.712329 22 C -0.118636 23 C -0.506596 24 C -0.156954 25 C 0.197758 26 C -0.088675 27 C 0.115571 28 C -0.100597 29 C 0.064068 30 C -0.104980 31 C 0.499931 Electronic spatial extent (au): = 101905.3333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= -9.8628 Z= 7.1534 Tot= 12.1913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.7520 YY= -323.7650 ZZ= -170.1755 XY= -8.5525 XZ= 40.0965 YZ= -32.3520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8122 YY= -98.2008 ZZ= 55.3887 XY= -8.5525 XZ= 40.0965 YZ= -32.3520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.2707 YYY= -5752.3049 ZZZ= -5017.6509 XYY= -537.8695 XXY= -1396.2637 XXZ= -1147.7685 XZZ= 83.9060 YZZ= -2225.7183 YYZ= -2016.2272 XYZ= 206.8942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7842.8759 YYYY= -82133.1600 ZZZZ= -108548.3533 XXXY= -8337.2376 XXXZ= -5420.3377 YYYX= -10358.5335 YYYZ= -37792.1222 ZZZX= -805.4572 ZZZY= -50590.8177 XXYY= -12384.6812 XXZZ= -12381.0766 YYZZ= -34961.5612 XXYZ= -8985.7259 YYXZ= -878.8338 ZZXY= 144.8953 N-N= 2.801511716546D+03 E-N=-9.707787044738D+03 KE= 1.741008910508D+03 Exact polarizability: 223.250 -63.698 503.488 18.688-271.1371100.375 Approx polarizability: 322.125-233.8441282.938 261.904********2225.992 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 --- -4.5586 -1.6783 -0.0005 0.0007 0.0021 5.6474 Low frequencies --- 13.2348 16.9760 28.4859 Diagonal vibrational polarizability: 292.5618770 206.7639697 341.2621584 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 -- 12.5896 16.7876 28.4483 Red. masses -- 5.9294 5.0798 8.3613 Frc consts -- 0.0006 0.0008 0.0040 IR Inten -- 0.8249 0.1882 3.2496 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.01 -0.01 -0.03 0.00 -0.00 0.17 0.07 0.01 2 9 0.11 0.00 -0.16 0.09 -0.06 -0.12 0.02 0.06 -0.07 3 9 -0.07 0.02 0.01 -0.10 0.01 0.01 -0.06 0.08 -0.01 4 8 -0.08 0.02 -0.00 -0.02 0.01 0.00 -0.06 0.08 0.00 5 1 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.06 0.08 0.05 6 7 0.04 -0.03 0.09 0.05 0.04 0.05 -0.02 -0.24 0.13 7 7 0.03 -0.02 0.06 0.01 0.04 0.05 -0.09 -0.16 -0.09 8 7 -0.02 -0.01 0.06 -0.01 0.03 0.04 -0.04 -0.06 0.01 9 7 -0.07 0.01 0.00 -0.06 -0.00 0.00 0.03 0.05 0.02 10 7 0.14 -0.04 0.07 0.14 0.00 0.05 -0.19 -0.14 0.00 11 6 0.06 -0.03 0.08 0.04 0.04 0.05 -0.08 -0.26 -0.02 12 6 -0.00 -0.02 0.08 0.02 0.04 0.05 0.00 -0.12 0.14 13 6 -0.06 0.00 0.05 -0.04 0.03 0.03 -0.05 0.06 -0.02 14 6 -0.07 0.02 -0.00 -0.05 0.01 0.00 -0.05 0.08 -0.01 15 6 -0.03 0.01 -0.04 -0.03 -0.01 -0.03 -0.04 0.07 -0.03 16 6 0.02 0.01 -0.08 0.02 -0.03 -0.06 -0.02 0.07 -0.04 17 6 0.06 0.01 -0.12 0.04 -0.04 -0.09 -0.00 0.06 -0.06 18 6 0.06 0.01 -0.13 0.01 -0.04 -0.09 0.00 0.06 -0.07 19 6 0.02 0.01 -0.08 -0.04 -0.03 -0.06 -0.02 0.07 -0.06 20 6 -0.03 0.01 -0.04 -0.06 -0.01 -0.03 -0.04 0.07 -0.03 21 6 -0.10 0.02 -0.01 -0.07 0.01 -0.00 -0.03 0.09 -0.01 22 6 -0.09 0.02 -0.01 -0.05 0.00 -0.00 0.04 0.07 0.01 23 6 -0.04 0.01 0.00 -0.02 -0.01 0.00 0.21 0.04 0.02 24 6 -0.03 0.01 0.01 -0.04 -0.01 0.00 0.11 0.04 0.02 25 6 -0.00 0.00 0.02 -0.01 -0.01 0.01 0.08 0.01 0.02 26 6 0.21 0.01 0.06 -0.21 -0.02 -0.04 0.01 -0.02 -0.01 27 6 0.24 -0.00 0.07 -0.17 -0.02 -0.03 -0.05 -0.06 -0.02 28 6 0.07 -0.02 0.04 0.06 -0.00 0.03 -0.04 -0.06 0.02 29 6 -0.14 -0.03 0.00 0.24 0.01 0.07 0.03 -0.03 0.06 30 6 -0.17 -0.02 -0.01 0.21 0.01 0.06 0.09 0.00 0.06 31 6 0.11 -0.03 0.06 0.10 0.00 0.04 -0.12 -0.10 0.01 32 1 0.10 -0.04 0.08 0.06 0.04 0.06 -0.11 -0.36 -0.07 33 1 -0.03 -0.01 0.08 0.02 0.03 0.04 0.05 -0.06 0.24 34 1 0.03 0.01 -0.08 0.05 -0.03 -0.06 -0.02 0.07 -0.03 35 1 0.10 0.01 -0.17 0.03 -0.06 -0.12 0.02 0.06 -0.10 36 1 -0.12 0.02 -0.01 -0.10 0.01 -0.01 -0.08 0.09 -0.02 37 1 -0.03 0.01 0.00 0.01 -0.01 0.00 0.30 0.03 0.03 38 1 0.35 0.02 0.08 -0.40 -0.04 -0.08 -0.01 -0.02 -0.04 39 1 0.40 0.00 0.11 -0.32 -0.03 -0.07 -0.11 -0.08 -0.05 40 1 -0.27 -0.04 -0.02 0.42 0.03 0.12 0.04 -0.03 0.08 41 1 -0.32 -0.02 -0.04 0.35 0.02 0.10 0.15 0.03 0.09 42 1 -0.06 0.00 0.05 -0.06 0.04 0.04 -0.05 0.07 -0.11 43 1 -0.09 0.01 0.07 -0.05 0.04 0.05 -0.05 0.12 0.03 4 5 6 A A A Frequencies -- 31.0225 43.4994 44.5591 Red. masses -- 8.3305 7.2002 8.9350 Frc consts -- 0.0047 0.0080 0.0105 IR Inten -- 0.7158 1.5686 2.6019 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 0.04 -0.08 0.13 -0.06 0.03 0.01 -0.10 -0.00 2 9 -0.18 -0.01 0.16 -0.17 0.12 0.02 0.15 0.11 -0.12 3 9 0.01 0.04 -0.07 0.00 -0.05 -0.02 -0.15 0.02 0.23 4 8 0.07 0.04 -0.03 -0.12 -0.04 -0.06 0.02 -0.02 -0.06 5 1 0.08 0.02 -0.07 -0.13 -0.03 0.01 0.02 -0.03 -0.05 6 7 0.30 -0.13 0.16 0.14 0.05 0.04 0.10 -0.04 0.04 7 7 0.01 -0.07 -0.06 0.18 0.02 0.13 -0.19 -0.03 -0.08 8 7 0.09 0.00 0.03 -0.01 -0.02 0.05 0.01 0.00 -0.01 9 7 -0.03 0.03 -0.04 -0.07 -0.06 -0.03 0.01 -0.10 -0.01 10 7 0.14 -0.06 0.03 -0.04 0.12 -0.08 0.03 0.22 -0.12 11 6 0.14 -0.15 0.02 0.27 0.06 0.12 -0.13 -0.05 -0.04 12 6 0.26 -0.03 0.16 -0.03 -0.00 0.00 0.18 -0.01 0.06 13 6 0.03 0.09 -0.01 -0.09 -0.06 0.04 0.00 0.02 -0.02 14 6 0.04 0.05 -0.03 -0.11 -0.04 -0.04 0.01 -0.02 -0.01 15 6 -0.00 0.03 -0.01 -0.07 -0.01 -0.04 -0.01 0.02 0.04 16 6 -0.05 0.01 0.05 -0.12 0.03 -0.03 0.07 0.04 -0.06 17 6 -0.12 0.00 0.10 -0.11 0.08 -0.00 0.05 0.08 -0.02 18 6 -0.15 0.00 0.10 -0.05 0.08 0.01 -0.06 0.08 0.13 19 6 -0.10 0.02 0.04 -0.01 0.03 -0.00 -0.14 0.06 0.22 20 6 -0.03 0.03 -0.02 -0.02 -0.01 -0.02 -0.10 0.03 0.17 21 6 0.01 0.04 -0.03 -0.13 -0.05 -0.04 0.01 -0.08 0.01 22 6 -0.03 0.04 -0.05 -0.05 -0.07 -0.02 0.02 -0.11 -0.00 23 6 -0.12 0.02 -0.09 0.18 -0.06 0.05 0.01 -0.10 0.00 24 6 -0.08 0.02 -0.06 0.05 -0.06 0.01 0.01 -0.10 -0.01 25 6 -0.06 0.00 -0.05 0.04 -0.03 -0.00 0.00 -0.06 -0.02 26 6 -0.03 -0.01 -0.06 0.03 -0.01 0.02 0.01 -0.01 0.02 27 6 0.01 -0.03 -0.04 0.01 0.03 0.00 0.01 0.06 0.00 28 6 0.03 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.06 -0.07 29 6 0.00 -0.01 -0.01 0.03 0.01 -0.06 0.00 0.01 -0.11 30 6 -0.04 0.00 -0.03 0.04 -0.03 -0.04 -0.00 -0.05 -0.09 31 6 0.09 -0.04 0.01 -0.02 0.08 -0.06 0.02 0.14 -0.09 32 1 0.11 -0.22 -0.02 0.42 0.10 0.17 -0.25 -0.08 -0.08 33 1 0.36 0.01 0.25 -0.17 -0.03 -0.06 0.35 0.01 0.12 34 1 -0.04 0.01 0.04 -0.17 0.04 -0.03 0.16 0.05 -0.16 35 1 -0.21 -0.01 0.16 -0.05 0.11 0.03 -0.08 0.09 0.16 36 1 0.03 0.04 -0.02 -0.20 -0.05 -0.04 0.00 -0.09 0.05 37 1 -0.17 0.02 -0.11 0.31 -0.05 0.08 0.00 -0.09 0.01 38 1 -0.04 -0.01 -0.08 0.01 -0.01 0.04 0.01 -0.01 0.07 39 1 0.04 -0.04 -0.05 -0.01 0.05 0.02 0.02 0.10 0.04 40 1 0.02 -0.01 0.01 0.03 0.01 -0.09 -0.00 0.02 -0.16 41 1 -0.06 0.01 -0.02 0.06 -0.05 -0.06 -0.01 -0.09 -0.12 42 1 -0.01 0.11 -0.07 -0.08 -0.07 0.09 -0.04 0.03 -0.03 43 1 0.04 0.16 0.05 -0.14 -0.09 0.06 0.03 0.05 -0.01 7 8 9 A A A Frequencies -- 58.5726 62.9752 85.8494 Red. masses -- 7.9223 7.4507 8.1036 Frc consts -- 0.0160 0.0174 0.0352 IR Inten -- 0.1726 0.7237 0.3913 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.02 0.05 0.14 0.02 0.00 -0.05 -0.04 -0.09 2 9 -0.05 0.04 0.05 0.07 -0.02 -0.00 -0.03 -0.08 0.11 3 9 0.13 -0.03 -0.07 -0.07 0.06 0.07 -0.01 0.10 -0.04 4 8 0.02 -0.01 0.00 0.06 0.04 0.02 0.08 0.10 0.04 5 1 0.02 -0.03 0.07 0.06 0.03 0.02 0.10 0.06 -0.03 6 7 -0.00 0.04 0.03 -0.18 -0.10 -0.03 -0.20 -0.05 0.13 7 7 -0.23 0.02 -0.01 0.26 -0.05 -0.01 0.07 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.02 -0.02 0.02 0.09 0.10 9 7 -0.17 -0.03 -0.03 -0.07 0.01 -0.03 0.02 -0.09 0.04 10 7 0.25 0.05 0.05 0.24 0.00 0.05 -0.04 0.24 -0.18 11 6 -0.22 0.03 -0.01 0.13 -0.09 -0.01 -0.07 -0.06 0.06 12 6 0.13 0.03 0.05 -0.25 -0.05 -0.04 -0.15 0.04 0.15 13 6 -0.00 0.01 0.04 0.04 0.04 -0.03 0.02 0.17 0.07 14 6 -0.01 -0.00 0.01 0.05 0.04 0.00 0.02 0.11 0.05 15 6 0.01 -0.00 0.00 0.03 0.03 0.02 0.01 0.07 0.03 16 6 -0.04 0.01 0.04 0.07 0.01 -0.01 -0.01 0.03 0.08 17 6 0.01 0.02 0.00 0.02 -0.01 0.03 0.01 -0.03 0.03 18 6 0.13 0.02 -0.08 -0.09 -0.01 0.10 0.07 -0.03 -0.10 19 6 0.17 0.00 -0.11 -0.12 0.02 0.12 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.06 0.03 0.07 0.03 0.06 -0.05 21 6 -0.07 -0.01 -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 0.01 23 6 0.11 -0.03 0.03 0.04 0.01 -0.02 -0.03 -0.12 -0.08 24 6 -0.09 -0.03 -0.01 -0.07 0.01 -0.04 0.01 -0.14 -0.00 25 6 -0.15 -0.03 -0.03 -0.14 -0.01 -0.05 0.04 -0.14 0.00 26 6 -0.14 -0.02 -0.02 -0.13 -0.01 -0.06 0.04 -0.10 0.03 27 6 -0.09 -0.01 -0.01 -0.09 -0.01 -0.04 0.04 -0.05 0.02 28 6 -0.05 -0.00 -0.01 -0.05 -0.01 -0.03 0.04 -0.04 -0.05 29 6 -0.11 -0.02 -0.03 -0.11 -0.01 -0.04 0.06 -0.08 -0.08 30 6 -0.16 -0.03 -0.04 -0.16 -0.01 -0.05 0.06 -0.13 -0.05 31 6 0.10 0.02 0.02 0.09 -0.00 0.01 0.01 0.08 -0.10 32 1 -0.37 0.03 -0.04 0.27 -0.12 0.01 -0.06 -0.12 0.03 33 1 0.31 0.04 0.09 -0.48 -0.04 -0.05 -0.22 0.08 0.19 34 1 -0.13 0.01 0.10 0.15 0.01 -0.05 -0.04 0.02 0.15 35 1 0.17 0.04 -0.11 -0.14 -0.03 0.14 0.11 -0.05 -0.16 36 1 -0.15 -0.00 -0.02 0.00 0.04 0.00 -0.03 0.05 0.11 37 1 0.23 -0.03 0.06 0.07 0.00 -0.02 -0.05 -0.14 -0.12 38 1 -0.16 -0.03 -0.01 -0.14 -0.01 -0.06 0.04 -0.11 0.07 39 1 -0.06 -0.00 0.00 -0.06 -0.01 -0.04 0.04 -0.01 0.05 40 1 -0.09 -0.02 -0.04 -0.10 -0.01 -0.03 0.06 -0.07 -0.12 41 1 -0.18 -0.04 -0.05 -0.18 -0.01 -0.06 0.06 -0.17 -0.08 42 1 -0.00 0.00 0.06 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.01 -0.01 0.02 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.4319 127.8294 138.9252 Red. masses -- 6.7321 7.7489 9.5543 Frc consts -- 0.0433 0.0746 0.1086 IR Inten -- 3.4934 1.4110 1.5914 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 -0.03 2 9 -0.04 -0.01 0.03 0.07 -0.04 -0.06 -0.15 0.02 0.08 3 9 -0.12 0.04 0.09 0.10 0.04 -0.18 -0.18 -0.01 0.17 4 8 -0.02 0.02 0.00 -0.20 0.04 0.06 -0.04 -0.03 -0.02 5 1 -0.02 0.01 0.09 -0.22 0.15 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 -0.09 0.04 0.09 -0.01 0.15 9 7 0.17 -0.03 0.09 0.22 0.03 0.10 0.28 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 -0.03 0.01 -0.00 0.10 13 6 -0.06 0.06 -0.14 -0.02 -0.15 0.06 0.01 -0.04 0.12 14 6 -0.03 0.02 0.01 -0.05 0.02 0.02 -0.03 -0.03 -0.02 15 6 -0.09 0.03 0.06 0.02 0.03 -0.03 0.02 -0.02 -0.05 16 6 -0.10 0.02 0.08 0.04 0.02 -0.04 0.01 -0.01 -0.05 17 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.03 18 6 0.14 0.00 -0.17 -0.14 -0.01 0.06 0.08 -0.00 -0.10 19 6 0.11 0.01 -0.14 -0.13 -0.00 0.04 0.06 -0.00 -0.07 20 6 -0.03 0.03 0.00 -0.00 0.03 -0.05 -0.02 -0.02 -0.00 21 6 0.11 -0.02 0.07 0.07 0.08 0.03 0.05 -0.03 -0.01 22 6 0.13 -0.02 0.08 0.13 0.08 0.05 0.16 -0.03 -0.00 23 6 -0.06 -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 -0.06 26 6 -0.06 -0.03 0.05 -0.03 -0.08 0.01 -0.00 0.08 -0.08 27 6 -0.08 -0.02 0.04 -0.11 -0.09 0.00 -0.10 0.09 -0.12 28 6 -0.08 -0.01 0.03 -0.12 -0.09 -0.00 -0.11 0.09 -0.15 29 6 -0.08 -0.03 0.02 -0.12 -0.09 0.00 -0.09 0.09 -0.15 30 6 -0.06 -0.04 0.03 -0.04 -0.08 0.02 0.01 0.07 -0.12 31 6 -0.01 0.03 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.09 32 1 0.30 -0.05 -0.09 -0.05 0.13 0.09 -0.20 0.06 0.11 33 1 -0.05 0.03 -0.08 0.11 -0.09 -0.08 0.05 -0.01 0.09 34 1 -0.17 0.02 0.15 0.11 0.02 -0.07 -0.02 -0.01 -0.04 35 1 0.27 0.01 -0.30 -0.22 -0.03 0.13 0.15 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 0.01 0.03 0.08 -0.06 39 1 -0.08 -0.01 0.05 -0.13 -0.10 -0.01 -0.14 0.11 -0.12 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 -0.07 0.03 0.04 0.05 -0.13 42 1 -0.10 0.08 -0.20 0.11 -0.19 0.14 0.01 -0.05 0.17 43 1 0.02 0.12 -0.16 -0.12 -0.28 0.03 -0.07 -0.07 0.15 13 14 15 A A A Frequencies -- 153.9187 164.3068 173.9421 Red. masses -- 8.4303 8.8491 9.4199 Frc consts -- 0.1177 0.1408 0.1679 IR Inten -- 10.1218 16.3911 1.4233 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.11 -0.08 -0.02 0.09 -0.01 0.01 -0.10 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 0.15 -0.13 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 -0.17 -0.04 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 0.03 8 7 -0.03 -0.14 -0.01 0.10 0.05 0.02 0.17 -0.07 0.02 9 7 -0.14 0.08 -0.05 0.04 0.11 -0.01 -0.01 -0.06 -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 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.07 0.00 0.11 -0.10 0.01 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 0.05 0.02 -0.14 -0.11 0.16 0.11 -0.15 16 6 0.06 -0.01 0.06 0.00 -0.08 -0.14 0.20 0.09 -0.18 17 6 0.06 -0.04 0.05 -0.02 0.01 -0.07 0.01 0.03 -0.07 18 6 0.13 -0.04 -0.05 0.05 0.01 -0.02 -0.07 0.02 -0.09 19 6 0.08 0.00 -0.03 0.05 -0.03 0.03 -0.05 0.03 -0.12 20 6 -0.01 0.02 0.07 -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 0.05 -0.09 0.02 0.10 -0.02 -0.07 -0.03 0.08 24 6 -0.09 0.04 -0.07 0.05 0.11 -0.00 -0.06 -0.01 0.03 25 6 -0.05 -0.01 -0.06 0.03 0.03 0.03 -0.06 0.00 0.05 26 6 0.01 -0.04 -0.07 0.02 -0.05 -0.03 -0.03 0.01 0.07 27 6 0.09 -0.06 -0.04 -0.03 -0.16 0.00 0.01 -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 0.08 -0.04 -0.00 -0.06 -0.11 0.15 0.00 -0.01 0.12 30 6 -0.00 -0.01 -0.03 -0.02 0.00 0.12 -0.04 0.00 0.09 31 6 0.05 -0.04 -0.05 -0.03 -0.07 0.06 -0.01 0.02 0.12 32 1 -0.00 0.14 0.06 -0.10 -0.05 -0.04 -0.18 0.05 -0.03 33 1 0.10 -0.14 -0.18 0.02 0.05 0.07 0.15 -0.08 -0.09 34 1 0.07 -0.01 0.09 -0.05 -0.08 -0.19 0.27 0.09 -0.19 35 1 0.17 -0.06 -0.11 0.07 0.05 -0.01 -0.15 -0.00 -0.02 36 1 0.04 0.10 -0.04 -0.06 0.01 -0.15 0.01 -0.10 -0.01 37 1 0.08 0.04 -0.10 0.01 0.10 -0.02 -0.10 -0.01 0.10 38 1 -0.01 -0.03 -0.11 0.05 -0.04 -0.09 -0.05 0.01 0.07 39 1 0.12 -0.08 -0.05 -0.03 -0.23 -0.06 0.04 -0.03 0.08 40 1 0.09 -0.04 0.04 -0.09 -0.13 0.23 0.02 -0.01 0.13 41 1 -0.03 0.00 -0.02 -0.02 0.07 0.18 -0.06 0.03 0.11 42 1 0.15 -0.23 0.08 -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 -0.16 0.03 16 17 18 A A A Frequencies -- 190.3521 220.7115 239.2044 Red. masses -- 7.5150 7.2396 6.9503 Frc consts -- 0.1604 0.2078 0.2343 IR Inten -- 2.5110 7.9667 4.8284 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.11 2 9 0.04 -0.07 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.12 3 9 0.00 0.07 0.05 0.01 0.09 -0.04 -0.07 -0.00 -0.02 4 8 0.02 0.01 -0.03 -0.01 -0.04 -0.15 0.09 0.00 -0.06 5 1 0.02 0.02 -0.09 -0.02 -0.06 0.09 0.10 -0.04 -0.03 6 7 0.03 -0.01 -0.04 -0.04 0.00 0.02 -0.07 0.00 -0.11 7 7 -0.00 -0.01 -0.06 0.03 -0.00 0.06 0.13 -0.05 0.06 8 7 -0.03 -0.01 -0.05 0.06 -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 0.17 0.02 0.06 0.04 0.11 -0.13 -0.01 -0.03 0.11 11 6 0.03 -0.01 -0.05 -0.03 0.01 0.04 -0.07 0.02 -0.02 12 6 -0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.06 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 0.01 14 6 0.03 0.00 -0.00 -0.01 -0.05 -0.03 0.05 0.00 -0.02 15 6 0.06 0.04 0.01 -0.11 0.06 0.13 -0.13 -0.00 0.10 16 6 0.09 0.02 0.02 -0.19 0.05 0.22 -0.26 0.01 0.18 17 6 0.06 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.01 0.03 18 6 0.03 -0.02 0.02 0.02 0.01 -0.02 0.02 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 -0.13 -0.01 -0.04 0.03 -0.11 -0.03 0.06 0.03 -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 0.08 0.07 -0.03 -0.07 24 6 0.17 0.01 0.05 0.01 0.12 -0.04 0.01 -0.06 0.01 25 6 0.20 0.01 0.06 0.03 0.14 -0.08 0.01 -0.08 0.05 26 6 0.09 0.01 0.04 0.06 0.03 -0.17 -0.01 -0.01 0.11 27 6 -0.13 -0.01 -0.02 0.03 -0.13 -0.14 -0.03 0.07 0.09 28 6 -0.21 -0.01 -0.04 -0.01 -0.15 -0.04 -0.03 0.08 0.05 29 6 -0.12 -0.01 -0.02 -0.02 -0.03 0.06 -0.01 0.01 -0.00 30 6 0.10 0.00 0.04 0.01 0.12 0.01 0.01 -0.07 0.03 31 6 -0.11 -0.00 -0.01 0.01 -0.14 -0.05 -0.03 0.08 0.06 32 1 0.05 -0.02 -0.05 -0.06 0.01 0.03 -0.21 0.07 -0.03 33 1 -0.01 -0.01 -0.05 0.02 -0.01 0.03 0.22 -0.11 -0.11 34 1 0.11 0.02 0.02 -0.23 0.05 0.27 -0.34 0.01 0.22 35 1 -0.01 -0.03 0.05 0.10 0.00 -0.12 0.12 0.02 -0.19 36 1 -0.11 -0.02 -0.02 0.07 -0.11 -0.01 0.12 0.03 -0.04 37 1 0.53 0.01 0.15 -0.07 0.14 0.15 0.14 -0.07 -0.09 38 1 0.14 0.01 0.06 0.10 0.05 -0.28 -0.03 -0.02 0.18 39 1 -0.20 -0.01 -0.04 0.04 -0.21 -0.20 -0.04 0.10 0.12 40 1 -0.18 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.02 -0.10 0.00 42 1 0.02 0.00 -0.05 -0.04 -0.01 0.04 0.16 -0.08 0.02 43 1 0.05 0.00 -0.05 -0.04 -0.01 0.05 -0.01 -0.10 0.08 19 20 21 A A A Frequencies -- 274.7668 285.0617 293.4494 Red. masses -- 10.6305 6.1281 6.7767 Frc consts -- 0.4729 0.2934 0.3438 IR Inten -- 4.2175 3.0977 3.6990 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.03 0.17 -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 0.12 -0.12 -0.00 -0.03 -0.00 -0.04 0.13 -0.05 4 8 0.19 0.02 0.41 -0.11 0.03 0.11 0.33 -0.09 -0.08 5 1 0.22 -0.07 0.18 -0.12 0.14 -0.04 0.39 -0.35 -0.20 6 7 0.03 0.01 -0.10 -0.04 -0.01 -0.02 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 0.03 -0.11 -0.01 0.11 0.05 -0.01 -0.23 -0.14 0.03 9 7 -0.13 -0.00 0.04 0.06 0.00 0.03 0.10 0.02 0.02 10 7 0.10 -0.05 -0.13 -0.12 -0.02 -0.08 -0.08 0.00 0.00 11 6 -0.01 0.03 -0.01 -0.02 -0.02 -0.06 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 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.03 0.03 14 6 0.09 0.06 0.12 0.01 0.02 0.02 0.03 -0.05 0.01 15 6 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.00 0.01 16 6 -0.01 -0.00 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 0.02 17 6 -0.03 0.03 -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 -0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -0.04 -0.04 22 6 -0.05 -0.00 0.07 -0.03 -0.01 0.01 0.01 0.01 -0.00 23 6 -0.08 -0.00 0.13 0.29 0.01 0.13 0.12 0.01 -0.00 24 6 -0.07 0.01 0.05 0.13 0.02 0.05 0.09 0.01 0.01 25 6 0.05 0.00 0.02 -0.10 0.01 -0.03 -0.04 -0.00 -0.01 26 6 0.10 -0.04 -0.03 -0.18 -0.02 -0.07 -0.10 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -0.06 -0.14 0.21 -0.01 0.02 0.10 0.01 0.04 29 6 0.02 -0.01 -0.08 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 30 6 0.10 0.01 -0.05 -0.18 -0.00 -0.06 -0.10 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.10 0.01 0.04 32 1 -0.04 0.10 0.01 -0.07 -0.06 -0.08 0.14 0.14 0.19 33 1 0.09 -0.13 -0.17 0.08 0.06 0.04 -0.15 -0.15 -0.13 34 1 -0.04 -0.01 -0.03 -0.00 -0.01 -0.02 -0.04 0.02 0.03 35 1 -0.04 0.01 -0.07 0.00 -0.00 -0.02 0.01 0.01 -0.02 36 1 -0.04 0.07 0.16 0.17 0.00 0.11 -0.06 -0.03 -0.11 37 1 -0.09 0.03 0.16 0.49 0.02 0.20 0.17 0.01 -0.01 38 1 0.16 -0.03 -0.05 -0.32 -0.03 -0.12 -0.18 -0.01 -0.04 39 1 -0.01 -0.02 -0.05 0.01 -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 -0.09 -0.16 -0.01 -0.03 42 1 0.17 -0.03 -0.09 0.01 0.02 0.02 0.01 -0.02 -0.10 43 1 0.09 -0.01 0.02 0.03 0.02 -0.01 0.01 0.01 0.04 22 23 24 A A A Frequencies -- 311.9361 343.9077 359.1748 Red. masses -- 10.4945 7.8863 4.5967 Frc consts -- 0.6016 0.5496 0.3494 IR Inten -- 6.8140 22.4546 14.3861 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 0.30 -0.10 0.01 -0.11 -0.01 4 8 -0.03 0.04 0.35 -0.11 -0.26 0.04 -0.00 0.11 -0.17 5 1 -0.02 0.13 -0.10 -0.13 -0.18 0.07 -0.02 0.18 -0.06 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 -0.08 -0.08 0.00 0.05 8 7 -0.05 -0.01 0.01 -0.01 0.14 -0.02 -0.10 -0.01 0.01 9 7 0.03 -0.13 -0.19 -0.07 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 0.07 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 0.06 0.04 0.02 -0.26 0.03 0.09 0.07 0.02 15 6 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 0.01 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.02 -0.03 17 6 -0.01 -0.00 0.01 0.03 -0.04 0.01 -0.01 -0.02 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.02 -0.00 -0.02 -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 0.09 0.04 0.00 0.18 -0.12 -0.01 0.34 -0.00 0.12 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 -0.06 -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 0.02 -0.02 0.03 0.03 0.00 0.00 27 6 0.01 0.04 -0.03 0.01 0.01 0.02 0.02 -0.00 0.00 28 6 -0.05 -0.00 0.16 -0.02 0.01 0.00 -0.03 -0.01 -0.02 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 0.03 0.01 0.01 31 6 -0.07 -0.03 0.22 -0.03 0.02 -0.00 -0.04 -0.01 -0.02 32 1 0.03 0.02 0.04 0.04 -0.14 -0.06 0.08 0.02 0.08 33 1 -0.03 -0.01 0.00 -0.07 0.18 0.20 -0.11 -0.00 0.03 34 1 -0.03 -0.02 0.01 0.02 -0.05 0.04 0.06 -0.02 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.04 0.01 0.03 -0.04 -0.10 36 1 0.09 0.02 0.16 0.44 -0.11 -0.12 0.67 -0.02 0.22 37 1 0.10 -0.05 -0.09 0.11 0.01 -0.04 0.24 -0.00 0.07 38 1 0.03 0.17 -0.13 0.02 -0.02 0.05 0.04 0.01 0.00 39 1 0.05 -0.10 -0.13 0.01 0.02 0.03 0.05 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.03 0.00 0.01 41 1 -0.05 0.29 0.20 0.04 -0.04 0.00 0.07 0.01 0.02 42 1 0.06 -0.00 -0.01 -0.21 -0.06 0.17 0.19 -0.05 0.06 43 1 0.02 -0.01 -0.00 0.10 -0.07 -0.09 0.03 -0.12 -0.04 25 26 27 A A A Frequencies -- 377.2391 394.2423 400.5383 Red. masses -- 7.7463 3.0529 2.9683 Frc consts -- 0.6495 0.2796 0.2806 IR Inten -- 2.6130 29.5078 3.2654 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 0.05 -0.01 -0.19 -0.06 0.09 -0.05 0.05 -0.11 0.05 3 9 -0.06 0.05 0.19 0.04 0.06 -0.00 0.01 -0.03 0.01 4 8 -0.00 0.04 -0.01 -0.07 0.06 -0.08 -0.02 -0.11 0.08 5 1 -0.01 0.06 0.06 -0.10 0.11 0.23 -0.00 -0.11 -0.18 6 7 0.01 0.00 0.01 -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 0.00 -0.00 0.03 -0.09 0.03 0.03 -0.05 0.03 9 7 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 11 6 0.01 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.04 -0.07 -0.05 0.03 -0.04 -0.01 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.05 14 6 0.03 0.02 0.00 -0.02 0.03 0.00 -0.03 -0.09 -0.01 15 6 0.10 0.03 -0.10 -0.02 -0.01 0.04 -0.01 -0.00 -0.02 16 6 -0.10 0.00 0.06 0.05 -0.10 0.01 -0.00 0.09 -0.07 17 6 -0.23 -0.05 0.12 0.04 -0.11 0.01 -0.04 0.10 -0.03 18 6 -0.25 -0.05 0.23 0.05 -0.12 0.06 -0.06 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 0.02 -0.01 0.06 0.02 -0.00 -0.03 21 6 0.04 0.01 0.01 -0.01 0.02 0.01 0.12 -0.05 0.02 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 23 6 0.01 0.00 0.01 -0.00 -0.01 0.00 0.03 0.01 -0.00 24 6 -0.01 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 -0.02 -0.01 -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 -0.00 -0.00 -0.01 30 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.03 -0.01 0.01 31 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.01 -0.01 32 1 0.02 0.00 0.01 -0.05 0.10 0.05 -0.05 0.07 0.04 33 1 -0.03 0.00 0.01 0.06 -0.11 -0.12 0.04 -0.07 -0.06 34 1 -0.08 -0.00 0.12 0.15 -0.10 0.05 -0.05 0.09 -0.14 35 1 -0.42 0.02 0.47 0.02 -0.14 0.08 -0.05 0.17 0.02 36 1 0.05 0.01 0.02 -0.01 0.02 0.03 0.29 -0.05 0.01 37 1 0.03 0.01 0.02 -0.00 -0.01 -0.01 0.10 0.02 0.02 38 1 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 39 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.08 0.01 0.03 40 1 0.00 -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 0.08 -0.01 0.01 42 1 0.07 -0.02 0.03 -0.32 0.27 -0.40 -0.41 0.23 -0.35 43 1 0.02 -0.05 -0.02 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 405.5585 444.5476 450.3348 Red. masses -- 2.9311 8.8453 6.2178 Frc consts -- 0.2840 1.0299 0.7429 IR Inten -- 0.0057 320.6952 62.6824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 0.00 0.04 -0.07 -0.00 0.06 -0.07 2 9 -0.00 0.01 -0.00 -0.18 -0.20 -0.14 0.08 0.09 0.07 3 9 -0.00 0.00 -0.00 0.22 0.11 0.15 -0.11 -0.04 -0.09 4 8 0.00 0.01 -0.01 0.09 -0.01 -0.01 0.00 -0.03 -0.07 5 1 0.00 0.01 0.02 0.11 -0.17 0.17 0.03 -0.05 -0.44 6 7 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 7 7 0.00 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.00 -0.03 8 7 -0.00 0.00 -0.00 0.03 0.02 -0.01 0.02 0.01 -0.01 9 7 0.00 -0.00 0.00 -0.01 -0.08 0.11 0.01 -0.10 0.19 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 -0.03 12 6 -0.00 0.00 0.00 0.03 0.01 -0.01 0.03 0.00 -0.02 13 6 0.01 -0.01 0.01 -0.03 -0.05 0.02 -0.02 -0.01 0.02 14 6 0.00 0.01 -0.00 -0.05 0.01 0.06 -0.04 -0.02 0.05 15 6 0.00 0.00 0.00 -0.09 0.08 0.06 -0.02 -0.05 0.05 16 6 0.00 -0.01 0.01 -0.03 0.16 -0.13 0.07 -0.05 0.00 17 6 0.00 -0.01 0.00 -0.12 -0.02 -0.24 0.05 0.03 0.10 18 6 0.01 -0.01 0.00 -0.03 0.01 -0.08 -0.04 0.01 0.06 19 6 -0.00 -0.00 0.00 0.01 -0.21 0.09 0.06 0.06 -0.10 20 6 -0.00 0.00 0.00 0.08 0.08 0.23 -0.04 -0.05 -0.09 21 6 -0.02 0.01 -0.00 -0.03 0.01 0.08 -0.07 -0.02 0.10 22 6 0.01 -0.00 0.00 -0.01 0.01 0.09 0.01 0.01 0.14 23 6 -0.01 -0.00 -0.00 0.03 -0.11 0.01 0.08 -0.15 0.00 24 6 -0.00 -0.00 0.00 -0.02 -0.12 0.06 -0.06 -0.14 0.10 25 6 0.01 0.00 0.00 -0.04 0.10 -0.02 -0.15 0.12 -0.02 26 6 -0.20 -0.01 -0.05 0.01 0.08 -0.06 0.01 0.10 -0.06 27 6 0.20 0.02 0.05 0.03 0.00 -0.04 0.09 0.00 -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 0.06 0.04 0.06 0.09 0.07 30 6 0.20 0.02 0.05 -0.01 0.12 0.00 -0.02 0.17 0.01 31 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.00 -0.12 -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 0.05 0.02 0.01 0.05 0.00 -0.02 34 1 0.00 -0.01 0.02 0.04 0.15 -0.04 0.07 -0.05 -0.13 35 1 0.01 -0.02 -0.00 0.05 0.26 0.03 -0.11 -0.08 0.07 36 1 -0.05 0.01 -0.01 -0.03 0.01 0.08 -0.10 -0.01 0.04 37 1 0.01 -0.01 -0.00 0.07 -0.18 -0.08 0.16 -0.25 -0.11 38 1 -0.46 -0.04 -0.12 0.05 0.10 -0.13 0.11 0.12 -0.15 39 1 0.42 0.03 0.10 0.07 -0.03 -0.06 0.20 -0.02 -0.03 40 1 -0.45 -0.04 -0.11 0.02 0.04 0.13 0.15 0.08 0.21 41 1 0.42 0.04 0.11 0.00 0.16 0.03 0.05 0.21 0.05 42 1 0.04 -0.02 0.04 0.11 -0.10 0.15 -0.02 -0.02 0.04 43 1 -0.01 -0.05 -0.01 -0.13 -0.20 -0.03 -0.02 -0.03 0.00 31 32 33 A A A Frequencies -- 461.1908 484.1936 494.1449 Red. masses -- 5.5202 5.3022 1.1844 Frc consts -- 0.6918 0.7324 0.1704 IR Inten -- 0.5995 13.2697 29.8662 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 -0.01 2 9 0.02 0.01 0.03 0.02 -0.02 -0.00 0.01 0.01 0.02 3 9 -0.04 -0.04 -0.03 -0.03 0.02 0.03 -0.02 -0.03 -0.00 4 8 -0.01 -0.03 -0.03 -0.06 0.02 -0.03 0.02 -0.02 -0.01 5 1 -0.01 -0.03 0.09 -0.10 0.13 0.16 -0.02 -0.10 0.97 6 7 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 7 7 0.01 0.00 -0.00 -0.03 -0.01 0.00 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 -0.10 -0.00 -0.06 -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 0.05 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.06 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.24 -0.06 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.01 0.01 -0.01 17 6 0.01 0.04 0.00 -0.02 0.03 -0.00 0.04 0.02 -0.01 18 6 -0.06 0.04 0.01 0.09 0.03 -0.11 -0.03 0.02 -0.00 19 6 0.04 0.01 -0.07 -0.21 -0.04 0.23 -0.01 0.01 -0.02 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.01 0.01 -0.02 21 6 0.07 -0.02 0.08 -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 0.02 -0.02 0.00 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 0.08 0.01 0.04 0.02 -0.01 -0.00 -0.02 26 6 0.02 0.05 -0.02 0.01 0.03 -0.01 -0.00 0.01 -0.02 27 6 -0.17 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.01 -0.01 28 6 0.10 -0.00 0.01 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 -0.00 -0.02 -0.00 0.02 32 1 -0.01 -0.00 -0.01 0.02 0.02 0.01 -0.00 -0.01 -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 -0.47 0.01 0.28 -0.01 0.01 0.10 35 1 -0.11 0.03 0.06 0.23 0.06 -0.24 -0.09 0.01 0.05 36 1 0.19 -0.02 0.07 -0.06 0.02 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.12 -0.13 0.00 -0.11 -0.05 0.04 -0.02 -0.00 38 1 -0.13 0.04 -0.11 0.00 0.04 -0.05 0.00 0.01 -0.01 39 1 -0.41 -0.05 -0.14 -0.03 -0.00 -0.02 0.03 -0.01 -0.02 40 1 -0.44 -0.01 -0.04 -0.05 0.02 0.05 0.03 -0.00 -0.00 41 1 -0.17 0.08 -0.02 -0.02 0.06 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 0.18 0.21 0.04 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 536.0575 543.8262 558.6339 Red. masses -- 6.1564 7.1918 6.3131 Frc consts -- 1.0423 1.2532 1.1608 IR Inten -- 729.5173 51.9053 2.1470 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 -0.04 -0.03 0.13 0.13 -0.07 -0.03 -0.01 2 9 -0.06 0.02 -0.06 -0.02 0.01 -0.02 0.03 -0.00 0.04 3 9 0.10 -0.04 0.09 0.03 -0.01 0.04 -0.02 0.05 -0.01 4 8 0.06 -0.10 0.07 0.02 -0.04 0.02 0.06 0.04 -0.02 5 1 0.10 -0.29 0.08 0.05 -0.09 -0.41 0.10 -0.16 -0.03 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 -0.05 0.04 -0.14 0.01 -0.03 10 7 0.02 -0.04 -0.10 -0.07 0.12 0.23 -0.10 -0.01 -0.02 11 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -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 -0.05 15 6 -0.00 0.17 -0.11 0.01 0.06 -0.05 -0.05 -0.04 -0.03 16 6 0.04 -0.07 0.07 0.01 -0.03 0.04 -0.02 -0.04 -0.03 17 6 0.04 -0.15 0.02 0.01 -0.06 0.01 0.03 0.01 -0.00 18 6 0.06 -0.15 0.04 0.03 -0.07 0.01 0.04 0.01 0.05 19 6 -0.14 0.31 -0.03 -0.06 0.12 -0.00 0.02 -0.03 0.07 20 6 -0.00 0.23 -0.12 0.01 0.09 -0.06 0.07 -0.05 -0.03 21 6 0.06 -0.07 -0.02 0.02 -0.02 0.01 0.01 0.08 0.02 22 6 -0.01 -0.02 -0.01 -0.03 0.02 0.03 0.37 0.03 0.09 23 6 0.01 0.01 -0.03 -0.02 -0.13 0.05 0.11 0.01 0.03 24 6 -0.03 0.02 0.04 0.00 -0.11 -0.06 -0.16 0.01 -0.05 25 6 -0.01 0.03 0.09 0.06 -0.06 -0.20 -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 0.04 0.06 -0.21 -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 0.06 0.06 0.06 -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 0.30 0.04 -0.03 0.08 -0.11 -0.04 0.00 35 1 0.03 -0.39 -0.12 0.02 -0.16 -0.05 0.03 0.03 0.07 36 1 0.27 -0.07 0.00 0.14 -0.02 0.02 -0.23 0.09 -0.03 37 1 0.08 -0.01 -0.04 0.01 -0.16 0.01 0.25 0.02 0.08 38 1 -0.01 0.00 0.05 0.05 0.01 -0.13 0.30 0.02 0.07 39 1 -0.06 0.04 0.11 0.07 -0.07 -0.31 0.02 -0.01 0.00 40 1 -0.05 0.04 0.11 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.03 0.04 0.04 -0.06 -0.11 0.29 0.03 0.07 42 1 -0.14 -0.04 0.03 -0.05 -0.01 0.01 0.00 -0.09 0.11 43 1 -0.16 -0.06 -0.01 -0.07 -0.02 -0.00 -0.32 -0.19 -0.01 37 38 39 A A A Frequencies -- 568.0855 570.2869 581.0303 Red. masses -- 3.7467 6.7226 3.6629 Frc consts -- 0.7124 1.2882 0.7286 IR Inten -- 48.5160 2.7077 55.4317 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.00 -0.00 0.05 -0.00 0.02 0.01 -0.00 2 9 -0.01 0.00 0.06 -0.00 0.01 -0.02 -0.03 0.01 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 -0.03 0.01 -0.03 -0.01 0.01 5 1 0.10 -0.12 -0.22 -0.04 0.04 0.05 -0.04 0.08 -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 0.02 0.02 0.01 0.00 -0.04 0.02 0.11 0.01 0.02 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.08 -0.00 -0.03 11 6 -0.01 -0.01 -0.01 0.01 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 0.08 0.02 0.01 14 6 -0.10 0.05 0.01 0.04 -0.03 0.02 0.07 -0.03 0.03 15 6 -0.08 -0.03 0.04 0.04 0.02 -0.01 -0.01 0.02 0.06 16 6 -0.07 -0.01 0.02 0.03 0.02 0.01 -0.02 0.04 0.05 17 6 0.21 0.01 -0.17 -0.07 -0.01 0.06 0.12 -0.01 -0.11 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.05 -0.01 -0.01 19 6 -0.02 -0.03 0.06 -0.02 0.01 -0.03 -0.02 -0.01 -0.04 20 6 0.14 -0.05 -0.11 -0.04 0.03 0.02 0.01 0.02 -0.03 21 6 0.05 0.05 0.06 -0.03 -0.04 0.00 -0.02 -0.04 -0.01 22 6 -0.10 0.01 -0.02 0.00 -0.02 0.02 -0.16 -0.02 -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 0.02 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 0.11 -0.04 0.03 -0.01 0.02 27 6 0.02 -0.04 0.02 -0.01 -0.20 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.03 0.03 -0.04 -0.16 0.06 -0.20 -0.01 -0.05 29 6 0.02 -0.05 0.01 0.00 -0.23 0.03 -0.02 0.01 -0.00 30 6 -0.03 0.01 -0.02 0.02 0.09 -0.07 0.05 -0.00 0.02 31 6 -0.09 0.11 -0.05 0.04 0.50 -0.15 0.22 -0.01 0.06 32 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 33 1 0.08 0.00 0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.01 34 1 -0.38 -0.01 0.20 0.14 0.02 -0.04 -0.14 0.04 0.14 35 1 -0.31 -0.00 0.38 0.09 -0.02 -0.15 -0.25 -0.04 0.19 36 1 0.28 0.04 0.14 -0.09 -0.04 -0.02 0.09 -0.05 0.02 37 1 -0.04 0.03 0.01 0.01 -0.09 -0.04 -0.07 0.02 -0.01 38 1 -0.11 0.01 -0.08 0.11 0.15 -0.22 0.40 0.02 0.11 39 1 -0.04 -0.08 -0.03 0.08 -0.35 -0.02 0.33 0.05 0.09 40 1 -0.06 -0.06 0.02 0.01 -0.26 0.21 0.31 0.04 0.07 41 1 -0.13 0.03 -0.02 0.03 0.25 0.07 0.39 0.01 0.10 42 1 0.01 -0.07 0.10 -0.02 0.04 -0.04 0.02 0.04 -0.05 43 1 -0.25 -0.15 -0.01 0.13 0.08 0.01 0.16 0.08 0.01 40 41 42 A A A Frequencies -- 594.2649 602.2024 635.9315 Red. masses -- 3.9292 7.5527 8.5071 Frc consts -- 0.8175 1.6137 2.0270 IR Inten -- 83.7797 47.5289 1023.3582 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.01 -0.02 0.11 0.08 0.01 -0.14 -0.06 2 9 -0.05 0.02 -0.00 -0.03 -0.12 -0.01 -0.11 -0.17 -0.11 3 9 0.01 -0.04 0.03 -0.05 0.09 -0.06 -0.05 0.04 -0.07 4 8 -0.06 -0.04 0.02 -0.02 0.04 0.06 -0.04 -0.04 -0.06 5 1 -0.09 0.15 -0.23 -0.04 0.13 0.11 -0.08 0.08 0.24 6 7 0.02 0.01 0.01 0.02 0.02 0.06 0.04 -0.01 -0.03 7 7 -0.04 0.00 0.00 -0.07 0.01 0.03 -0.04 -0.01 -0.04 8 7 0.01 -0.00 0.00 0.03 -0.01 -0.01 0.03 0.01 0.02 9 7 -0.08 -0.02 -0.04 0.03 -0.18 -0.05 -0.05 0.17 0.14 10 7 0.03 0.00 -0.00 0.01 -0.02 -0.06 -0.02 0.01 0.07 11 6 0.01 0.00 0.01 0.00 0.02 0.05 0.02 -0.01 -0.03 12 6 -0.04 -0.00 -0.00 -0.06 -0.01 0.03 -0.04 0.00 -0.04 13 6 0.13 0.02 0.01 0.08 -0.00 -0.08 0.15 0.03 0.11 14 6 0.10 -0.05 0.02 0.07 0.03 -0.19 0.06 -0.05 0.12 15 6 -0.01 0.04 0.10 -0.09 -0.08 -0.09 -0.02 -0.06 -0.01 16 6 -0.03 0.06 0.09 -0.13 -0.12 -0.08 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.16 0.05 -0.01 -0.11 -0.02 -0.03 -0.09 18 6 -0.08 -0.03 -0.01 0.13 0.06 0.21 0.14 0.06 0.19 19 6 -0.03 -0.00 -0.07 0.19 0.19 0.06 0.11 0.36 0.09 20 6 -0.02 0.05 -0.03 -0.08 -0.03 0.10 -0.03 -0.00 -0.03 21 6 -0.06 -0.06 -0.05 0.07 0.05 -0.20 -0.07 -0.03 0.16 22 6 0.24 -0.04 0.06 0.01 0.00 -0.15 -0.01 0.07 0.19 23 6 0.03 0.00 0.02 -0.02 -0.14 0.07 0.03 0.08 -0.09 24 6 -0.05 -0.01 -0.01 -0.00 -0.12 0.02 -0.00 0.08 0.02 25 6 0.07 0.00 0.02 -0.01 0.03 0.02 0.01 -0.02 -0.01 26 6 0.00 -0.00 0.01 -0.02 0.05 0.06 0.03 -0.07 -0.10 27 6 -0.01 0.00 0.00 -0.02 -0.01 0.08 0.03 -0.00 -0.12 28 6 0.08 0.01 0.02 -0.01 -0.02 -0.00 0.00 0.01 -0.00 29 6 -0.01 0.00 0.00 -0.01 0.01 0.03 0.00 0.01 -0.01 30 6 -0.01 -0.00 0.00 -0.00 0.05 0.00 0.00 -0.03 0.01 31 6 -0.06 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 0.09 0.03 32 1 0.02 0.01 0.02 0.03 0.01 0.06 0.02 -0.00 -0.03 33 1 -0.10 -0.00 -0.01 -0.15 0.00 0.04 -0.13 -0.01 -0.08 34 1 -0.17 0.06 0.21 -0.23 -0.12 -0.05 -0.15 -0.09 0.01 35 1 -0.36 -0.10 0.24 0.01 0.14 0.39 0.15 0.11 0.20 36 1 -0.40 -0.05 -0.14 0.18 0.05 -0.16 -0.15 -0.01 0.04 37 1 0.05 -0.01 -0.00 0.03 -0.23 -0.05 -0.01 0.15 -0.00 38 1 -0.15 -0.01 -0.02 -0.01 0.06 0.03 0.03 -0.07 -0.09 39 1 -0.18 -0.01 -0.03 -0.02 0.00 0.09 0.04 -0.03 -0.14 40 1 -0.16 -0.01 -0.04 -0.01 -0.00 0.09 0.01 0.01 -0.06 41 1 -0.14 -0.02 -0.03 -0.00 0.07 0.02 -0.00 -0.03 0.01 42 1 0.01 0.06 -0.09 0.13 -0.02 -0.06 0.02 0.08 0.00 43 1 0.24 0.14 0.02 0.00 -0.05 -0.06 0.30 0.15 0.08 43 44 45 A A A Frequencies -- 657.5834 668.0548 670.5542 Red. masses -- 7.5199 4.5747 4.8401 Frc consts -- 1.9159 1.2029 1.2822 IR Inten -- 2.6410 129.5642 35.0552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.08 0.02 -0.01 -0.11 0.03 2 9 0.01 0.01 0.01 0.03 0.04 0.03 0.00 0.02 0.00 3 9 -0.01 0.00 -0.01 0.03 0.00 0.03 0.03 -0.01 0.02 4 8 0.01 0.04 0.02 0.01 -0.05 -0.00 -0.01 -0.07 -0.02 5 1 0.01 0.02 0.06 0.03 -0.12 -0.10 -0.02 0.01 -0.20 6 7 -0.01 0.00 -0.00 0.14 -0.00 0.01 -0.09 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.06 0.08 0.02 0.05 8 7 -0.02 -0.00 -0.00 0.27 0.01 0.07 -0.15 -0.01 -0.06 9 7 0.03 -0.08 -0.03 0.01 0.02 0.07 -0.13 0.02 0.06 10 7 0.00 -0.06 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 11 6 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.04 12 6 0.02 -0.00 0.00 -0.20 -0.00 -0.06 0.10 0.00 0.06 13 6 -0.01 0.00 -0.01 -0.02 -0.00 0.03 0.00 -0.04 -0.09 14 6 -0.01 0.03 -0.01 -0.04 -0.02 -0.06 0.06 -0.05 -0.04 15 6 -0.01 -0.00 -0.00 0.01 0.01 -0.04 0.07 0.00 -0.04 16 6 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.02 0.02 0.04 17 6 -0.01 0.01 0.01 0.03 0.00 0.01 0.04 -0.01 -0.03 18 6 0.00 0.00 -0.00 -0.05 -0.03 -0.03 -0.04 -0.02 -0.00 19 6 -0.00 -0.03 0.01 -0.01 -0.07 -0.05 0.02 -0.01 -0.06 20 6 0.02 -0.01 -0.00 -0.04 0.02 0.04 -0.09 0.03 0.07 21 6 0.00 -0.08 0.00 0.02 0.14 -0.06 0.03 0.19 -0.08 22 6 -0.01 -0.12 -0.03 -0.03 0.17 -0.01 0.04 0.23 0.00 23 6 0.00 -0.04 0.02 0.00 -0.05 0.01 -0.02 -0.07 -0.00 24 6 -0.03 -0.02 -0.01 -0.04 -0.04 0.00 0.17 -0.05 0.07 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 0.02 -0.02 -0.03 -0.04 -0.03 -0.06 27 6 0.06 0.04 -0.29 0.00 0.00 -0.05 0.05 0.00 -0.05 28 6 0.01 0.07 -0.02 0.01 0.01 0.00 -0.04 0.00 -0.01 29 6 -0.08 0.23 0.22 -0.02 0.03 0.03 0.02 0.04 0.04 30 6 -0.07 -0.08 0.34 0.00 0.00 0.04 -0.05 0.00 0.04 31 6 0.00 0.25 -0.11 -0.00 0.04 -0.01 0.00 0.05 -0.01 32 1 -0.00 0.00 0.00 -0.05 -0.01 -0.03 0.03 -0.00 0.04 33 1 0.05 -0.00 0.01 -0.70 -0.02 -0.17 0.38 0.03 0.16 34 1 0.01 -0.00 -0.01 -0.03 0.01 0.03 -0.08 0.02 0.07 35 1 0.02 0.02 -0.01 -0.07 -0.06 -0.03 -0.09 -0.05 0.03 36 1 -0.01 -0.09 0.11 0.21 0.16 -0.16 -0.01 0.23 -0.32 37 1 0.08 -0.10 -0.06 0.08 -0.04 0.04 -0.39 -0.06 -0.08 38 1 0.03 -0.29 -0.10 -0.00 -0.02 -0.04 0.07 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.03 -0.01 -0.06 0.18 0.01 -0.03 40 1 -0.09 0.24 0.15 -0.05 0.02 0.02 0.14 0.05 0.08 41 1 -0.08 -0.13 0.30 -0.02 0.00 0.04 0.03 0.02 0.06 42 1 0.04 -0.01 0.02 -0.08 0.01 0.07 -0.06 -0.01 -0.16 43 1 -0.06 -0.05 -0.02 -0.10 0.04 0.13 0.11 0.04 -0.12 46 47 48 A A A Frequencies -- 675.4842 697.5301 699.4420 Red. masses -- 3.7360 3.6908 5.4733 Frc consts -- 1.0043 1.0580 1.5776 IR Inten -- 11.7935 46.9314 20.5166 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.00 0.00 0.01 -0.01 -0.01 -0.04 0.03 2 9 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 -0.01 0.03 4 8 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.04 0.05 0.02 6 7 0.06 -0.00 0.00 0.24 0.01 0.06 0.07 0.02 0.06 7 7 -0.05 -0.00 -0.02 0.23 0.01 0.05 0.07 0.02 0.04 8 7 0.10 0.00 0.03 -0.09 -0.00 -0.02 -0.04 -0.01 -0.04 9 7 -0.18 -0.03 -0.08 -0.01 0.00 -0.00 0.06 -0.02 0.02 10 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 11 6 -0.00 -0.00 -0.01 -0.26 -0.01 -0.06 -0.09 0.01 0.02 12 6 -0.07 -0.00 -0.02 -0.10 -0.00 -0.02 -0.03 -0.01 0.03 13 6 -0.03 0.00 0.01 -0.02 -0.01 -0.00 0.09 -0.02 -0.08 14 6 -0.02 0.01 -0.00 -0.00 0.01 0.01 0.08 -0.04 -0.00 15 6 -0.07 0.00 0.06 0.06 -0.00 -0.06 -0.22 0.01 0.28 16 6 0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.08 0.02 -0.03 17 6 -0.03 -0.00 0.03 0.02 0.00 -0.02 -0.08 -0.01 0.06 18 6 0.03 0.00 -0.01 -0.02 -0.00 0.02 0.07 0.02 -0.07 19 6 -0.03 0.02 0.04 0.03 -0.01 -0.02 -0.10 0.06 0.09 20 6 0.08 -0.01 -0.08 -0.06 0.01 0.06 0.22 -0.03 -0.22 21 6 0.04 -0.04 0.04 -0.00 -0.03 0.02 -0.01 0.12 -0.09 22 6 0.08 -0.07 0.01 0.00 -0.03 0.01 -0.02 0.12 -0.06 23 6 -0.04 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.05 0.01 24 6 0.30 0.02 0.07 0.01 0.01 0.00 -0.07 -0.04 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 26 6 -0.09 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.02 0.00 -0.00 0.00 -0.02 0.00 -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 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.02 30 6 -0.08 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 0.00 0.03 31 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 32 1 -0.04 -0.00 -0.02 -0.79 -0.03 -0.18 -0.26 -0.01 -0.03 33 1 -0.26 -0.01 -0.07 -0.30 -0.00 -0.05 -0.08 0.01 0.05 34 1 0.11 -0.01 -0.08 -0.12 -0.00 0.08 0.50 0.02 -0.31 35 1 0.05 0.00 -0.03 -0.00 0.00 0.00 0.00 0.02 0.00 36 1 -0.18 -0.04 0.04 -0.00 -0.03 0.05 -0.08 0.14 -0.26 37 1 -0.62 -0.00 -0.18 -0.02 0.01 -0.00 0.12 -0.06 0.03 38 1 0.09 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.31 0.03 0.09 0.01 -0.00 0.00 -0.08 -0.00 -0.02 40 1 0.29 0.03 0.08 0.01 -0.00 -0.00 -0.09 0.00 0.01 41 1 0.07 0.00 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.03 42 1 -0.00 -0.01 0.05 -0.01 -0.01 -0.03 0.07 -0.01 -0.13 43 1 -0.09 -0.03 0.04 -0.00 -0.01 -0.01 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 744.8379 749.0281 774.9861 Red. masses -- 3.0488 6.2422 6.4951 Frc consts -- 0.9966 2.0634 2.2984 IR Inten -- 12.1114 116.5846 20.0654 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.01 -0.02 0.03 0.06 0.00 -0.00 -0.01 2 9 0.01 0.00 0.01 -0.06 -0.04 -0.08 -0.09 -0.05 -0.10 3 9 0.01 0.01 0.00 -0.06 -0.06 -0.05 -0.17 -0.15 -0.15 4 8 0.00 0.01 0.01 0.00 -0.07 -0.08 0.02 0.03 0.02 5 1 0.00 0.01 0.01 0.02 -0.14 -0.09 0.05 -0.05 -0.04 6 7 -0.00 0.00 0.01 0.02 -0.04 -0.11 -0.01 0.02 0.07 7 7 -0.01 0.00 0.01 0.03 -0.04 -0.07 -0.04 0.04 0.03 8 7 0.01 -0.00 -0.01 -0.07 0.02 0.08 0.11 -0.01 -0.04 9 7 -0.03 0.01 0.01 0.02 -0.11 -0.14 0.01 0.01 0.03 10 7 0.02 0.01 0.01 0.02 -0.02 -0.06 -0.01 0.01 0.03 11 6 -0.00 0.00 0.01 0.02 -0.04 -0.09 -0.01 0.02 0.05 12 6 -0.00 -0.00 0.01 0.03 0.05 -0.08 -0.01 -0.02 0.05 13 6 -0.00 -0.01 -0.04 -0.09 0.03 0.31 -0.13 -0.08 -0.23 14 6 0.00 0.01 -0.02 -0.03 -0.06 0.17 -0.01 0.02 -0.06 15 6 -0.01 -0.00 -0.02 0.13 0.02 0.06 0.20 0.12 0.08 16 6 -0.01 -0.01 -0.01 0.06 0.10 0.07 0.12 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 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.10 -0.03 0.11 19 6 -0.00 -0.00 -0.00 0.03 0.06 0.02 0.08 -0.05 0.08 20 6 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.05 21 6 0.02 -0.03 0.01 0.01 0.23 0.02 0.00 -0.03 -0.00 22 6 -0.03 -0.01 0.01 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.07 0.01 0.02 0.02 -0.05 0.01 0.00 0.01 0.01 24 6 0.07 0.01 0.03 0.05 -0.03 -0.08 -0.02 0.01 0.03 25 6 -0.22 -0.01 -0.05 -0.04 -0.03 -0.06 0.00 0.01 0.03 26 6 0.09 -0.00 0.02 0.01 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.03 -0.04 0.05 0.03 0.01 -0.03 -0.01 28 6 0.23 0.02 0.05 0.05 0.02 0.04 -0.00 -0.01 -0.02 29 6 -0.12 -0.01 -0.04 -0.04 -0.01 0.05 0.01 0.02 -0.02 30 6 0.11 0.02 0.02 0.01 -0.04 0.08 0.00 0.03 -0.03 31 6 -0.07 -0.00 -0.01 -0.00 -0.02 -0.05 -0.00 0.01 0.02 32 1 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.02 -0.01 0.04 33 1 -0.02 0.00 0.02 0.11 -0.01 -0.15 -0.19 0.01 0.08 34 1 -0.02 -0.01 -0.00 0.08 0.10 0.14 0.27 0.28 0.36 35 1 0.00 -0.01 -0.01 0.05 0.06 0.05 0.16 0.13 0.17 36 1 -0.07 -0.03 0.00 0.16 0.23 0.02 -0.18 -0.03 0.02 37 1 -0.60 0.01 -0.15 -0.16 -0.06 -0.06 0.01 0.01 -0.00 38 1 0.41 0.03 0.08 0.07 0.05 0.14 -0.01 -0.03 -0.05 39 1 -0.21 -0.02 -0.05 -0.06 0.05 0.03 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.06 -0.01 0.03 -0.00 0.02 -0.01 41 1 0.36 0.03 0.07 0.06 0.02 0.14 -0.01 -0.01 -0.06 42 1 0.02 -0.01 -0.03 -0.28 0.09 0.25 -0.10 -0.10 -0.18 43 1 -0.02 -0.02 -0.04 0.05 0.16 0.32 -0.18 -0.06 -0.18 52 53 54 A A A Frequencies -- 790.3778 803.6010 818.2287 Red. masses -- 6.8581 1.6906 3.0663 Frc consts -- 2.5242 0.6432 1.2095 IR Inten -- 16.3327 71.3722 165.8405 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.02 0.01 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 3 9 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.05 -0.06 5 1 0.01 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.08 -0.07 6 7 -0.01 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.06 7 7 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.02 0.04 0.01 8 7 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.07 -0.01 -0.04 9 7 -0.02 0.16 0.05 -0.04 0.00 -0.00 0.03 -0.08 -0.06 10 7 0.05 -0.07 -0.18 0.00 0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.04 12 6 -0.00 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.02 0.04 13 6 0.00 -0.01 -0.10 0.01 0.01 0.02 -0.01 -0.09 -0.16 14 6 -0.01 0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.01 0.12 15 6 0.00 0.01 -0.02 -0.00 0.01 0.00 0.03 -0.06 0.02 16 6 0.01 0.01 -0.01 -0.00 0.01 0.01 0.06 -0.06 -0.05 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 18 6 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.06 0.02 -0.00 19 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.07 -0.03 20 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.01 21 6 -0.01 -0.12 0.03 -0.02 -0.01 -0.02 0.00 0.16 0.14 22 6 -0.02 0.04 0.10 0.04 0.01 0.01 -0.02 -0.08 -0.04 23 6 -0.00 -0.10 -0.05 -0.17 -0.00 -0.04 -0.04 0.05 -0.00 24 6 0.05 -0.05 -0.13 0.12 0.00 0.04 0.01 0.03 -0.01 25 6 0.04 -0.07 -0.19 -0.06 -0.00 -0.01 -0.01 -0.00 -0.01 26 6 -0.02 0.31 0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 27 6 -0.02 0.24 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 28 6 -0.02 0.04 0.11 0.07 0.00 0.01 0.01 0.00 0.01 29 6 -0.02 -0.19 0.14 -0.04 0.00 -0.01 -0.01 -0.01 0.00 30 6 -0.03 -0.21 0.19 -0.00 0.01 -0.01 -0.00 -0.02 0.01 31 6 0.04 -0.05 -0.13 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.00 0.02 -0.00 0.00 -0.00 0.01 -0.02 0.02 33 1 -0.06 -0.00 0.04 0.02 -0.00 -0.01 -0.20 0.02 0.07 34 1 -0.06 0.01 0.06 0.06 0.01 -0.02 -0.49 -0.06 0.23 35 1 0.05 0.01 -0.03 -0.01 0.01 0.03 0.10 -0.03 -0.22 36 1 -0.09 -0.12 0.03 0.12 -0.02 -0.00 -0.41 0.17 0.18 37 1 0.05 -0.02 0.08 0.87 0.00 0.23 0.25 0.05 0.07 38 1 -0.09 0.27 0.28 0.20 0.01 0.04 0.02 0.00 0.03 39 1 0.01 0.10 -0.14 0.06 -0.00 0.01 0.00 0.01 0.00 40 1 0.02 -0.17 -0.02 0.10 0.01 0.03 0.03 -0.01 -0.01 41 1 -0.08 0.06 0.42 0.24 0.02 0.05 0.05 -0.01 0.02 42 1 0.07 -0.03 -0.07 0.02 0.01 0.02 -0.10 -0.06 -0.23 43 1 -0.03 -0.05 -0.10 -0.00 -0.00 0.01 0.12 0.04 -0.16 55 56 57 A A A Frequencies -- 844.4696 849.2255 859.8558 Red. masses -- 1.5899 1.3540 1.5956 Frc consts -- 0.6680 0.5753 0.6950 IR Inten -- 37.2932 10.2643 215.0441 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 2 9 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 1 0.00 -0.00 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 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 -0.00 9 7 0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 10 7 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.00 0.01 13 6 -0.03 -0.04 -0.03 0.00 0.00 -0.00 0.00 -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 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.01 -0.02 16 6 -0.13 -0.03 0.10 0.00 0.00 -0.00 0.02 -0.01 -0.04 17 6 0.04 0.00 -0.04 -0.00 -0.00 0.00 -0.08 -0.01 0.07 18 6 0.01 0.03 -0.03 0.00 -0.00 -0.00 0.14 0.00 -0.11 19 6 0.00 0.01 -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 -0.03 0.03 0.02 21 6 -0.00 0.05 0.05 -0.01 0.00 -0.00 -0.02 0.02 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 0.02 0.01 -0.00 0.01 -0.01 0.02 0.04 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.02 25 6 0.00 -0.00 -0.00 0.06 0.00 0.01 -0.00 0.00 0.00 26 6 -0.00 0.01 -0.00 -0.11 -0.01 -0.03 0.00 0.01 -0.00 27 6 -0.00 0.01 -0.01 -0.09 -0.00 -0.02 0.01 0.01 -0.01 28 6 -0.00 0.00 0.00 0.04 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 -0.01 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 -0.10 0.01 0.01 -0.00 -0.00 0.00 -0.07 0.00 -0.00 34 1 0.74 -0.03 -0.55 -0.01 0.00 0.01 -0.17 -0.01 0.10 35 1 -0.14 0.02 0.13 -0.01 -0.00 0.01 -0.61 -0.02 0.70 36 1 -0.09 0.04 0.09 0.02 0.00 0.01 0.13 0.01 0.07 37 1 0.01 0.04 0.04 0.00 0.01 0.02 -0.04 0.04 0.06 38 1 0.00 0.01 0.01 0.64 0.06 0.16 -0.03 0.01 -0.00 39 1 0.01 0.00 -0.01 0.61 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.01 -0.01 -0.01 -0.26 -0.02 -0.07 0.02 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.26 -0.02 -0.06 0.02 -0.01 0.01 42 1 -0.08 -0.02 -0.06 0.01 0.00 -0.01 -0.02 -0.00 -0.04 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.04 0.02 -0.00 58 59 60 A A A Frequencies -- 867.8817 872.5960 879.3161 Red. masses -- 1.4798 1.6169 3.1750 Frc consts -- 0.6567 0.7254 1.4464 IR Inten -- 14.1675 34.8390 421.1971 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 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.26 0.01 6 7 0.04 0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.02 7 7 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 8 7 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 9 7 0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.02 -0.07 -0.02 10 7 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 11 6 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 12 6 -0.18 -0.01 -0.04 0.00 -0.00 0.00 0.01 -0.02 0.01 13 6 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.17 0.07 -0.03 14 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.10 0.04 0.02 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.08 0.10 -0.08 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.04 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 18 6 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.06 0.09 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.07 0.03 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.01 21 6 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.10 0.09 0.01 22 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.04 -0.03 0.01 23 6 -0.00 0.01 0.01 0.03 0.00 0.02 -0.02 0.07 0.10 24 6 -0.00 0.00 0.01 -0.08 -0.00 -0.02 0.00 0.02 0.06 25 6 0.00 0.00 0.00 0.12 0.01 0.03 -0.02 0.01 0.01 26 6 -0.00 0.01 -0.00 -0.04 -0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.02 0.03 -0.03 28 6 0.00 0.00 0.00 0.08 0.01 0.02 -0.02 0.00 0.01 29 6 -0.00 -0.01 -0.00 -0.11 -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 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 33 1 0.95 0.01 0.18 -0.02 -0.00 -0.00 -0.07 -0.02 0.00 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.07 0.05 0.03 35 1 -0.03 -0.00 0.04 0.03 0.00 -0.02 0.31 0.00 -0.17 36 1 -0.04 0.02 0.03 0.03 0.00 0.01 0.57 0.06 0.24 37 1 0.00 0.02 0.02 -0.12 0.01 -0.02 -0.13 0.12 0.15 38 1 -0.00 0.00 0.00 0.13 0.01 0.03 -0.05 0.02 0.00 39 1 0.00 0.00 -0.01 0.15 0.01 0.03 -0.05 0.00 -0.08 40 1 0.01 -0.01 -0.00 0.71 0.05 0.18 -0.06 -0.05 -0.07 41 1 0.01 -0.00 0.01 0.56 0.04 0.14 -0.06 -0.05 0.00 42 1 -0.01 -0.00 -0.03 0.02 0.00 -0.00 0.33 0.04 -0.07 43 1 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.14 -0.02 -0.08 61 62 63 A A A Frequencies -- 902.7379 904.0325 911.1172 Red. masses -- 1.9728 1.4617 4.4736 Frc consts -- 0.9472 0.7038 2.1881 IR Inten -- 222.8764 22.6014 11.4137 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.03 0.00 -0.00 -0.01 0.02 -0.01 -0.09 2 9 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.03 -0.02 -0.03 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.01 0.06 -0.00 -0.00 -0.02 0.00 0.03 0.13 0.02 5 1 0.03 -0.06 0.02 -0.01 0.02 -0.01 0.02 0.18 0.00 6 7 0.01 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.01 -0.01 7 7 0.01 0.03 -0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 0.02 9 7 -0.02 0.03 -0.02 0.01 -0.01 0.01 -0.02 -0.12 0.04 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 11 6 -0.07 0.01 -0.01 -0.17 -0.01 -0.04 -0.00 -0.01 -0.01 12 6 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 0.02 -0.01 13 6 0.02 -0.04 -0.05 -0.00 0.02 0.02 -0.10 -0.08 0.03 14 6 -0.04 -0.01 0.07 0.01 0.00 -0.02 0.09 -0.06 -0.04 15 6 0.05 -0.04 0.03 -0.01 0.01 -0.01 0.04 -0.06 0.09 16 6 0.01 -0.02 0.03 -0.00 0.01 -0.01 0.05 -0.04 0.03 17 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.02 0.01 0.01 18 6 -0.03 0.04 -0.03 0.01 -0.01 0.01 -0.07 0.06 -0.01 19 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.06 -0.02 20 6 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.02 21 6 -0.15 -0.02 -0.03 0.05 0.01 0.01 -0.05 -0.02 -0.13 22 6 0.06 -0.00 0.02 -0.02 0.00 -0.01 0.03 0.01 -0.01 23 6 0.03 -0.03 -0.07 -0.01 0.01 0.02 -0.05 0.12 0.20 24 6 0.02 -0.01 -0.05 -0.00 0.00 0.01 -0.05 0.04 0.17 25 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.02 0.03 0.07 26 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 0.06 -0.03 27 6 -0.00 -0.03 0.03 0.00 0.01 -0.01 0.03 0.09 -0.11 28 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.02 29 6 -0.00 0.04 0.00 0.00 -0.01 -0.00 0.02 -0.14 -0.01 30 6 -0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.08 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.39 -0.01 0.08 0.91 0.04 0.21 0.03 -0.02 -0.01 33 1 -0.02 -0.00 0.03 -0.13 -0.00 -0.04 -0.02 0.02 -0.01 34 1 0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.09 -0.04 0.07 35 1 -0.03 0.02 -0.04 0.01 -0.01 0.02 0.11 0.03 -0.24 36 1 0.80 -0.05 0.17 -0.24 0.02 -0.05 0.44 -0.02 -0.21 37 1 -0.08 -0.07 -0.16 0.02 0.02 0.05 -0.13 0.21 0.30 38 1 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.02 0.07 0.00 39 1 -0.02 -0.00 0.05 0.01 0.00 -0.01 0.01 0.01 -0.19 40 1 -0.01 0.04 0.04 0.00 -0.01 -0.01 0.04 -0.13 -0.12 41 1 -0.00 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.09 0.02 42 1 -0.03 -0.02 -0.13 0.03 0.01 0.05 -0.33 -0.03 -0.01 43 1 0.09 0.03 -0.05 -0.03 -0.02 0.01 -0.01 0.08 0.10 64 65 66 A A A Frequencies -- 935.7417 950.0507 977.6830 Red. masses -- 3.5348 3.9435 6.8826 Frc consts -- 1.8236 2.0971 3.8761 IR Inten -- 700.2732 99.9706 11.4969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.04 0.02 0.01 -0.08 -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 0.02 0.00 5 1 -0.06 -0.03 0.09 -0.04 -0.01 -0.00 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 0.04 -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 -0.02 -0.10 0.05 0.01 0.14 -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 -0.02 0.14 -0.05 -0.00 -0.03 0.06 14 6 -0.04 0.07 -0.10 -0.01 0.04 0.01 -0.01 -0.01 -0.00 15 6 0.10 -0.09 0.08 0.07 -0.05 0.05 -0.00 -0.00 0.00 16 6 0.05 -0.01 0.07 0.05 -0.07 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 -0.04 0.06 -0.07 -0.05 0.09 -0.05 0.00 -0.00 0.00 19 6 -0.00 0.04 -0.01 0.00 0.06 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.01 -0.01 0.01 0.01 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 0.12 -0.16 -0.07 -0.17 0.28 -0.00 0.00 -0.00 24 6 -0.02 0.03 0.08 0.03 -0.02 -0.09 -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 -0.04 0.01 0.00 0.00 -0.00 27 6 0.00 0.05 -0.04 0.00 -0.05 0.04 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 0.00 29 6 0.01 -0.06 -0.01 -0.01 0.06 0.00 0.00 -0.01 -0.00 30 6 -0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 32 1 -0.04 0.07 0.03 -0.04 0.05 0.02 0.12 -0.13 -0.43 33 1 0.01 -0.06 -0.05 0.02 -0.06 -0.04 0.03 -0.44 -0.29 34 1 0.06 -0.01 0.07 0.04 -0.08 0.07 -0.00 0.00 -0.00 35 1 -0.17 0.01 0.04 -0.05 0.09 -0.05 -0.00 -0.01 0.00 36 1 0.07 0.01 0.06 0.05 0.00 0.05 -0.07 -0.00 -0.06 37 1 0.07 0.00 -0.34 -0.15 0.03 0.57 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.00 -0.04 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.07 -0.08 -0.02 0.05 0.01 0.00 -0.00 40 1 0.02 -0.06 -0.05 -0.02 0.06 0.04 0.00 -0.00 -0.00 41 1 -0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 -0.00 42 1 0.49 0.04 0.28 0.35 0.02 0.22 -0.02 -0.01 -0.02 43 1 -0.37 -0.30 -0.16 -0.29 -0.24 -0.16 -0.03 0.02 0.12 67 68 69 A A A Frequencies -- 981.5525 1002.6130 1005.8356 Red. masses -- 1.3386 1.3352 3.0389 Frc consts -- 0.7598 0.7908 1.8114 IR Inten -- 1.5585 0.4387 249.6252 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.03 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.56 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 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.10 -0.07 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.23 -0.07 0.17 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.05 16 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.07 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.03 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.06 0.04 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 -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 -0.00 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 -0.01 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 -0.12 0.02 -0.15 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.05 -0.01 36 1 0.01 0.00 0.00 0.00 -0.00 -0.00 0.23 0.01 -0.09 37 1 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.05 38 1 -0.63 -0.06 -0.15 -0.04 -0.00 -0.01 0.01 0.00 -0.01 39 1 0.71 0.06 0.17 0.04 -0.00 0.01 -0.01 -0.01 0.00 40 1 0.05 0.00 0.01 -0.62 -0.05 -0.16 0.02 0.01 0.01 41 1 -0.05 -0.01 -0.01 0.72 0.05 0.17 -0.03 -0.01 -0.01 42 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.12 -0.04 0.34 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.28 -0.25 -0.29 70 71 72 A A A Frequencies -- 1031.6404 1036.0714 1044.8754 Red. masses -- 3.7513 2.9155 3.0962 Frc consts -- 2.3523 1.8439 1.9916 IR Inten -- 1122.0101 10.1663 89.6578 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 9 0.03 0.03 0.03 0.00 0.00 0.00 0.00 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 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.14 0.00 5 1 -0.01 0.04 0.16 -0.00 0.01 0.03 0.10 -0.35 -0.02 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 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 0.04 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 0.00 -0.00 0.01 0.00 -0.01 0.01 0.07 0.09 -0.05 14 6 0.01 0.02 -0.11 0.01 0.01 -0.05 -0.19 -0.15 0.20 15 6 0.07 -0.16 0.09 0.01 -0.03 0.02 0.03 -0.03 -0.02 16 6 -0.07 0.25 -0.07 -0.01 0.04 -0.01 -0.02 0.06 0.00 17 6 -0.05 -0.00 -0.04 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 18 6 0.06 -0.22 0.05 0.01 -0.03 0.01 0.03 -0.05 0.01 19 6 -0.02 0.10 -0.03 -0.00 0.02 -0.01 -0.00 0.04 -0.01 20 6 -0.06 -0.12 -0.04 -0.01 -0.02 -0.01 -0.03 -0.03 -0.01 21 6 -0.03 0.04 0.04 -0.01 0.01 0.01 0.07 -0.07 -0.04 22 6 0.00 -0.05 0.00 -0.00 -0.01 0.01 -0.01 0.08 -0.02 23 6 -0.01 -0.06 0.05 -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 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.00 26 6 0.00 -0.04 0.01 -0.00 0.19 -0.05 -0.00 0.01 0.00 27 6 0.00 0.03 -0.02 -0.01 -0.18 0.09 -0.00 -0.01 0.00 28 6 -0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.00 -0.00 29 6 0.00 -0.04 0.01 -0.01 0.20 -0.05 -0.00 0.01 0.00 30 6 0.00 0.03 -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 -0.00 -0.00 -0.02 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 -0.18 0.27 -0.41 -0.03 0.04 -0.05 0.03 0.06 -0.12 35 1 -0.10 -0.57 -0.06 -0.01 -0.09 -0.02 -0.09 -0.15 0.06 36 1 0.10 0.02 0.23 0.02 0.01 0.05 -0.16 -0.01 -0.65 37 1 -0.04 -0.04 0.09 -0.01 0.06 0.05 -0.01 0.09 0.09 38 1 -0.03 -0.06 0.09 0.06 0.25 -0.37 -0.01 0.00 0.01 39 1 -0.01 0.09 0.03 0.06 -0.43 -0.10 0.01 -0.02 -0.01 40 1 -0.01 -0.05 0.05 0.08 0.26 -0.34 0.00 0.01 -0.01 41 1 -0.01 0.10 0.04 0.05 -0.45 -0.12 0.00 -0.03 -0.01 42 1 -0.04 0.01 0.01 -0.02 0.00 -0.01 0.22 0.03 0.11 43 1 -0.06 -0.01 0.05 -0.01 0.01 0.03 0.07 -0.15 -0.26 73 74 75 A A A Frequencies -- 1053.0880 1100.6140 1149.2285 Red. masses -- 4.3339 2.1494 1.3465 Frc consts -- 2.8318 1.5340 1.0477 IR Inten -- 53.5916 32.7099 14.6835 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 -0.01 0.01 -0.00 -0.00 -0.00 5 1 -0.04 0.15 0.01 -0.01 0.05 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 0.02 0.01 -0.06 -0.00 0.00 0.01 15 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -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 -0.01 -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 0.00 -0.01 -0.02 23 6 -0.00 0.01 -0.00 0.01 0.12 -0.05 0.00 -0.02 -0.01 24 6 -0.00 -0.00 0.00 0.02 -0.08 -0.07 -0.00 -0.01 0.01 25 6 -0.00 0.00 0.00 0.04 -0.07 -0.14 -0.01 -0.03 0.05 26 6 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.06 0.04 27 6 0.00 0.00 -0.00 -0.01 -0.02 0.04 0.02 0.03 -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 0.04 0.05 30 6 0.00 -0.00 -0.00 0.01 0.05 -0.04 0.02 0.00 -0.07 31 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 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 -0.30 -0.00 0.01 0.00 0.00 -0.00 0.00 34 1 -0.02 0.00 -0.03 -0.00 0.00 0.01 -0.01 0.00 -0.01 35 1 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 36 1 -0.01 -0.01 -0.08 0.01 -0.01 0.01 -0.01 0.00 0.02 37 1 0.00 0.01 0.00 -0.15 0.59 0.56 0.00 -0.03 -0.03 38 1 0.00 0.00 -0.00 -0.09 -0.08 0.32 -0.08 0.02 0.34 39 1 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.10 -0.28 -0.33 40 1 -0.00 -0.00 0.00 -0.07 0.05 0.24 -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 0.15 -0.03 0.02 0.05 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 1177.4439 1180.2250 1190.4199 Red. masses -- 1.7128 1.8968 1.9389 Frc consts -- 1.3991 1.5567 1.6189 IR Inten -- 93.8267 26.3646 228.5948 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 9 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.03 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 4 8 -0.00 0.06 0.01 -0.00 0.01 0.00 0.00 -0.02 -0.00 5 1 0.05 -0.17 -0.03 0.01 -0.03 -0.01 -0.03 0.13 -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 -0.04 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 8 7 -0.00 0.09 -0.04 0.01 -0.01 -0.07 0.00 -0.02 0.01 9 7 -0.00 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.01 -0.03 0.04 0.01 0.17 -0.08 0.00 -0.00 -0.00 12 6 0.01 -0.07 -0.03 -0.01 -0.14 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 -0.11 -0.09 0.01 -0.02 -0.02 0.01 0.04 0.03 15 6 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 17 6 -0.01 -0.02 -0.02 -0.00 -0.01 -0.00 -0.06 -0.05 -0.07 18 6 -0.01 0.01 -0.00 0.00 0.00 0.00 0.04 -0.01 0.04 19 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 20 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.14 -0.10 -0.13 21 6 -0.01 0.06 0.03 -0.00 0.01 0.01 -0.00 -0.01 0.01 22 6 0.00 -0.04 0.01 0.00 -0.01 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 -0.01 -0.03 0.05 -0.05 0.65 0.12 0.01 -0.03 -0.02 33 1 0.06 -0.27 -0.32 -0.12 0.19 0.61 -0.01 0.05 0.04 34 1 0.16 -0.01 0.25 0.03 -0.00 0.06 0.37 0.03 0.53 35 1 0.04 0.12 0.03 0.02 0.04 0.01 0.23 0.54 0.24 36 1 -0.02 0.04 0.26 -0.01 0.01 0.05 0.05 0.02 -0.22 37 1 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.02 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 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 41 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 1 -0.39 0.06 0.47 -0.13 0.03 0.19 0.06 -0.01 -0.12 43 1 0.26 -0.09 -0.30 0.02 0.00 0.02 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1209.5138 1215.6909 1240.5483 Red. masses -- 1.2177 1.4605 3.2987 Frc consts -- 1.0496 1.2717 2.9910 IR Inten -- 5.3961 4.3760 74.5936 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 0.02 0.00 5 1 -0.00 0.01 -0.00 -0.02 0.16 -0.06 0.01 -0.01 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 7 7 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.02 8 7 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.02 -0.01 9 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 10 7 -0.01 0.01 0.03 0.00 -0.00 -0.00 0.03 -0.04 -0.11 11 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 -0.00 -0.00 0.01 -0.02 0.02 0.00 -0.04 -0.03 15 6 -0.00 -0.00 -0.00 -0.07 -0.02 -0.07 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 18 6 -0.00 0.00 0.00 -0.05 0.03 -0.05 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.06 0.05 0.05 -0.01 0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.05 -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 0.01 -0.01 -0.01 0.04 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.05 0.07 24 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 25 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.09 26 6 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.03 -0.10 -0.08 27 6 -0.01 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.09 28 6 0.02 -0.03 -0.09 -0.00 0.00 0.00 -0.08 0.12 0.30 29 6 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.02 0.04 0.08 30 6 0.00 -0.04 0.01 0.00 0.00 -0.00 0.03 0.02 -0.12 31 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.04 32 1 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.03 -0.17 -0.08 33 1 -0.00 0.00 0.00 -0.01 0.05 0.06 -0.04 0.10 0.16 34 1 0.02 0.00 0.02 0.39 0.01 0.56 -0.01 -0.00 -0.02 35 1 0.00 0.01 0.00 -0.29 -0.54 -0.24 0.04 0.08 0.02 36 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 -0.09 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.03 0.08 -0.21 -0.28 38 1 0.08 0.08 -0.40 -0.00 -0.00 0.01 0.12 -0.05 -0.48 39 1 -0.14 0.50 0.39 0.00 -0.01 -0.01 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.49 -0.00 0.00 -0.00 -0.00 0.07 -0.00 41 1 0.07 -0.29 -0.18 0.00 0.00 -0.00 0.13 -0.33 -0.41 42 1 -0.00 0.00 -0.00 0.09 -0.01 -0.06 0.05 0.01 -0.00 43 1 -0.00 -0.00 0.00 -0.04 0.01 0.04 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.1394 1251.7347 1256.5361 Red. masses -- 1.5810 1.8716 3.9313 Frc consts -- 1.4419 1.7278 3.6571 IR Inten -- 12.5135 76.6718 153.7233 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 0.01 0.01 0.01 -0.08 -0.07 -0.09 3 9 0.01 0.01 0.01 -0.00 0.00 -0.00 0.04 0.04 0.04 4 8 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.00 5 1 -0.02 0.06 -0.00 0.00 -0.03 -0.00 -0.03 0.12 0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.01 0.00 0.05 -0.02 7 7 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.02 0.05 8 7 -0.01 0.05 0.06 0.01 0.01 -0.04 0.02 0.03 -0.07 9 7 0.00 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 0.00 0.01 10 7 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.00 -0.00 11 6 -0.00 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 12 6 0.00 0.02 -0.00 0.00 -0.02 -0.01 0.00 -0.05 -0.01 13 6 0.01 -0.04 -0.04 -0.01 0.00 0.01 -0.00 -0.02 0.03 14 6 -0.00 0.07 0.03 0.00 0.03 0.03 0.02 0.08 0.03 15 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.10 0.06 -0.10 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.04 0.05 0.05 17 6 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.15 0.18 0.16 18 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.08 0.04 0.08 19 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.13 0.03 20 6 -0.02 -0.02 -0.02 0.01 -0.01 0.01 -0.15 -0.08 -0.15 21 6 0.00 -0.03 -0.01 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.03 -0.00 0.01 0.08 -0.04 -0.00 -0.03 0.01 23 6 0.00 -0.01 -0.01 0.03 -0.08 -0.09 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.00 0.01 -0.00 25 6 -0.01 0.01 0.02 -0.04 0.07 0.14 0.00 -0.00 -0.01 26 6 0.01 -0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 6 -0.00 0.01 0.01 0.00 0.02 -0.03 -0.00 0.00 0.01 28 6 -0.02 0.02 0.06 -0.02 0.02 0.07 -0.00 0.00 0.01 29 6 -0.00 -0.00 0.01 0.01 -0.05 -0.01 -0.00 0.00 0.01 30 6 0.00 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.00 -0.01 31 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 32 1 -0.08 0.60 0.27 0.02 -0.19 -0.08 0.03 -0.26 -0.10 33 1 0.11 -0.33 -0.55 -0.03 0.07 0.15 -0.04 0.09 0.21 34 1 0.01 0.01 0.01 0.04 -0.00 0.05 -0.08 0.07 -0.12 35 1 -0.04 -0.12 -0.03 -0.00 0.02 0.01 -0.14 -0.56 -0.13 36 1 -0.00 -0.03 -0.02 -0.07 -0.08 0.29 0.07 0.03 -0.24 37 1 -0.02 0.05 0.08 -0.14 0.38 0.54 -0.00 -0.00 0.01 38 1 0.03 -0.00 -0.13 0.05 0.03 -0.28 0.00 -0.00 -0.01 39 1 -0.00 -0.00 0.00 0.02 -0.03 -0.06 -0.01 0.01 0.02 40 1 0.02 0.01 -0.06 0.08 0.00 -0.30 -0.00 0.00 0.02 41 1 0.03 -0.10 -0.10 0.06 -0.23 -0.18 0.01 -0.02 -0.03 42 1 -0.05 -0.02 -0.07 -0.08 0.01 0.08 -0.29 0.03 0.19 43 1 0.08 0.03 -0.03 0.08 -0.00 -0.06 0.17 -0.01 -0.11 85 86 87 A A A Frequencies -- 1277.6252 1292.3712 1306.7898 Red. masses -- 3.6189 3.2160 1.6437 Frc consts -- 3.4805 3.1648 1.6539 IR Inten -- 134.7292 208.4398 64.0755 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 0.03 0.01 0.01 0.01 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 4 8 0.01 -0.06 -0.00 -0.05 -0.04 -0.01 0.06 -0.03 0.00 5 1 -0.03 0.08 -0.01 0.07 -0.58 -0.04 -0.11 0.71 0.05 6 7 -0.00 0.04 0.01 -0.00 0.02 0.00 -0.00 0.02 0.01 7 7 -0.01 -0.04 0.04 -0.00 -0.03 0.03 -0.00 -0.02 0.01 8 7 0.03 0.07 -0.08 0.02 0.06 -0.05 0.01 0.05 -0.06 9 7 0.02 -0.13 -0.07 -0.02 0.10 0.07 -0.00 0.01 0.00 10 7 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 12 6 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.04 -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 0.20 0.04 0.05 0.23 0.10 -0.12 0.02 -0.04 15 6 0.03 -0.01 0.03 0.04 0.01 0.04 0.02 -0.00 0.02 16 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.04 -0.04 -0.04 -0.05 -0.06 -0.05 -0.01 -0.02 -0.02 18 6 -0.02 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 19 6 0.00 0.04 0.00 0.01 0.05 0.00 0.01 0.02 0.01 20 6 0.02 -0.03 0.03 0.03 -0.05 0.04 0.03 0.02 0.03 21 6 -0.01 -0.15 0.01 0.04 0.00 -0.11 0.00 0.03 0.04 22 6 -0.00 0.25 0.01 0.01 -0.14 -0.05 -0.01 -0.08 0.03 23 6 -0.02 0.00 0.09 0.00 0.06 -0.01 0.01 -0.03 -0.02 24 6 -0.00 0.12 0.00 -0.01 -0.12 0.06 0.01 0.02 -0.02 25 6 0.02 0.03 -0.09 0.01 -0.09 0.00 -0.01 0.02 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 -0.01 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 0.00 -0.04 -0.00 0.00 0.02 -0.02 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 0.00 -0.09 -0.00 0.00 -0.08 -0.01 -0.01 0.02 0.04 33 1 0.00 -0.02 0.05 0.01 -0.01 0.04 0.00 -0.03 -0.00 34 1 0.03 -0.01 0.04 0.02 -0.01 0.01 -0.06 -0.01 -0.06 35 1 -0.02 0.01 -0.00 -0.05 -0.09 -0.07 -0.00 0.08 0.02 36 1 -0.08 -0.18 0.24 0.06 0.03 -0.42 0.14 0.11 -0.56 37 1 0.10 -0.36 -0.39 -0.01 0.12 0.05 -0.02 0.05 0.09 38 1 -0.06 -0.06 0.32 0.05 0.05 -0.24 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.00 40 1 -0.02 -0.00 0.08 -0.03 0.01 0.12 0.01 0.00 -0.05 41 1 0.01 -0.05 -0.02 -0.04 0.19 0.12 0.01 -0.05 -0.04 42 1 -0.32 0.02 0.17 -0.22 -0.00 0.14 -0.08 0.00 -0.00 43 1 0.29 0.05 -0.14 0.19 0.07 -0.09 0.18 0.04 -0.05 88 89 90 A A A Frequencies -- 1326.9303 1332.9326 1340.6397 Red. masses -- 1.6197 2.7148 2.0643 Frc consts -- 1.6803 2.8419 2.1860 IR Inten -- 60.8538 4.3725 68.1543 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 -0.02 0.01 0.01 5 1 -0.07 0.48 0.02 0.00 -0.02 -0.01 0.03 -0.18 -0.01 6 7 -0.00 -0.02 0.00 0.00 0.17 -0.03 -0.00 -0.04 0.01 7 7 -0.00 0.00 0.02 0.03 -0.02 -0.15 -0.01 0.00 0.04 8 7 0.00 0.01 0.01 0.01 -0.02 -0.11 -0.01 0.01 0.01 9 7 -0.01 0.03 0.01 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 0.00 0.02 -0.03 -0.04 -0.16 0.19 0.01 0.04 -0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.01 0.00 0.02 0.01 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.03 0.04 0.01 -0.02 0.01 0.05 0.02 -0.06 15 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 0.01 0.02 0.01 16 6 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -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 0.01 -0.01 0.01 21 6 0.02 -0.02 -0.05 -0.00 -0.01 0.01 -0.03 0.00 0.08 22 6 0.02 0.04 -0.08 -0.00 0.03 0.01 -0.03 0.03 0.13 23 6 -0.01 0.04 0.03 -0.00 0.01 0.01 0.00 -0.01 -0.00 24 6 -0.01 -0.06 0.04 0.00 -0.03 0.00 0.01 -0.01 -0.05 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 -0.02 0.00 0.06 26 6 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.07 27 6 -0.01 0.03 0.02 -0.00 0.01 0.00 0.00 -0.00 -0.01 28 6 -0.00 0.03 0.00 -0.00 0.03 -0.01 0.00 0.13 -0.05 29 6 0.00 0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.03 -0.01 30 6 0.01 -0.00 -0.02 0.00 -0.01 -0.01 0.01 -0.05 -0.02 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 0.02 -0.07 -0.07 -0.12 0.43 0.50 0.03 -0.09 -0.11 33 1 -0.00 -0.00 -0.01 -0.04 0.10 0.21 0.02 -0.03 -0.07 34 1 -0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 35 1 0.03 0.07 0.04 0.01 -0.00 0.00 -0.01 -0.04 -0.03 36 1 -0.13 -0.08 0.47 -0.02 -0.01 0.08 0.10 0.05 -0.34 37 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 38 1 0.08 0.07 -0.36 0.05 0.04 -0.22 0.10 0.07 -0.46 39 1 0.05 -0.19 -0.15 0.04 -0.14 -0.12 0.10 -0.37 -0.30 40 1 -0.07 -0.04 0.30 -0.04 -0.03 0.16 -0.08 -0.10 0.37 41 1 -0.07 0.28 0.20 -0.04 0.13 0.10 -0.07 0.22 0.19 42 1 0.01 -0.00 -0.04 -0.03 0.02 0.00 -0.08 0.01 0.04 43 1 0.13 -0.02 -0.11 -0.31 0.03 0.33 -0.08 -0.01 0.05 91 92 93 A A A Frequencies -- 1361.9782 1371.2268 1383.0096 Red. masses -- 2.9093 2.2147 6.0988 Frc consts -- 3.1797 2.4535 6.8730 IR Inten -- 433.2845 9.4397 67.6275 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 3 9 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 4 8 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 5 1 0.01 -0.09 0.01 0.01 -0.05 0.01 0.04 -0.31 -0.03 6 7 0.01 0.03 -0.05 0.01 0.03 -0.06 -0.01 -0.01 0.03 7 7 0.01 0.03 -0.05 0.01 0.04 -0.05 -0.01 -0.01 0.03 8 7 0.01 -0.04 0.04 0.01 -0.05 0.07 0.02 0.04 -0.06 9 7 -0.04 -0.03 0.16 0.03 -0.01 -0.09 -0.00 -0.05 0.02 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 -0.04 0.01 0.00 0.01 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.02 13 6 -0.09 0.01 0.04 -0.10 0.01 0.04 -0.07 -0.01 0.06 14 6 0.01 -0.00 0.00 0.01 0.00 -0.07 0.06 0.05 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.25 0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.07 -0.08 0.09 17 6 0.00 0.01 0.00 0.02 -0.04 0.03 -0.11 0.30 -0.13 18 6 -0.00 -0.01 -0.01 0.00 0.03 0.01 -0.00 -0.18 -0.01 19 6 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.08 -0.06 0.10 20 6 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 0.31 -0.07 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.05 -0.02 -0.02 0.05 22 6 0.03 -0.06 -0.10 -0.02 0.04 0.07 0.00 0.02 -0.01 23 6 0.01 -0.07 -0.03 -0.01 0.03 0.02 -0.00 -0.04 0.01 24 6 0.00 0.14 -0.02 0.00 -0.04 -0.01 0.01 0.11 -0.04 25 6 0.01 0.10 -0.07 -0.01 -0.08 0.06 -0.00 -0.11 0.04 26 6 -0.01 -0.05 0.05 0.01 0.03 -0.03 0.01 0.02 -0.06 27 6 0.00 -0.07 0.01 -0.01 0.06 0.00 -0.02 0.08 0.05 28 6 -0.00 0.18 -0.05 0.00 -0.10 0.03 -0.00 -0.09 0.03 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.05 0.02 0.03 -0.09 30 6 0.02 -0.09 -0.04 -0.01 0.06 0.02 -0.01 0.05 0.04 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.09 0.08 -0.02 0.09 0.06 -0.00 0.01 0.00 33 1 -0.01 0.01 0.08 -0.01 -0.00 0.08 0.02 -0.05 -0.08 34 1 0.00 -0.00 0.01 -0.03 0.02 -0.03 0.22 -0.10 0.26 35 1 -0.01 0.02 0.02 0.00 0.01 -0.01 0.05 -0.07 0.05 36 1 0.00 0.01 -0.01 0.02 0.01 -0.08 0.09 0.00 -0.22 37 1 -0.04 0.06 0.16 0.02 -0.05 -0.08 -0.00 -0.04 0.03 38 1 0.00 -0.05 -0.01 0.01 0.04 -0.07 0.02 0.02 -0.09 39 1 0.04 -0.20 -0.08 -0.00 0.05 -0.01 0.03 -0.09 -0.08 40 1 -0.07 -0.08 0.30 0.02 0.03 -0.09 -0.03 -0.01 0.13 41 1 -0.02 0.04 0.08 -0.00 0.02 -0.01 -0.02 0.07 0.05 42 1 0.37 -0.08 -0.08 0.37 -0.08 -0.06 0.32 -0.07 -0.16 43 1 0.52 0.05 -0.43 0.63 0.05 -0.54 0.18 0.13 -0.02 94 95 96 A A A Frequencies -- 1389.1837 1390.9472 1424.9715 Red. masses -- 3.5894 3.6160 3.9528 Frc consts -- 4.0812 4.1219 4.7290 IR Inten -- 236.6006 507.4528 75.4655 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 0.01 0.01 0.01 -0.02 0.00 -0.03 3 9 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -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 0.13 -0.00 -0.01 0.04 0.02 0.01 -0.14 0.01 6 7 0.03 0.04 -0.13 0.02 0.02 -0.07 -0.00 -0.00 0.00 7 7 0.01 0.05 -0.07 0.01 0.03 -0.04 0.00 -0.00 -0.01 8 7 -0.04 -0.09 0.19 -0.04 -0.07 0.13 -0.00 -0.00 0.01 9 7 0.01 0.05 -0.06 -0.02 -0.08 0.09 0.00 -0.01 -0.01 10 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 12 6 -0.02 -0.00 0.09 -0.01 0.01 0.05 0.00 0.00 -0.01 13 6 0.07 0.00 -0.11 0.10 0.01 -0.11 -0.00 -0.01 -0.02 14 6 -0.04 0.08 0.01 -0.00 0.02 0.02 0.06 0.04 0.03 15 6 0.01 -0.10 0.02 0.02 0.07 0.01 -0.18 -0.08 -0.18 16 6 0.03 -0.03 0.04 -0.02 -0.01 -0.02 0.11 0.12 0.13 17 6 -0.06 0.10 -0.06 0.00 -0.04 -0.00 0.10 -0.03 0.11 18 6 -0.01 -0.07 -0.01 -0.01 0.03 -0.01 -0.15 -0.18 -0.16 19 6 0.04 -0.01 0.05 0.01 -0.00 0.01 0.08 0.13 0.08 20 6 -0.02 0.11 -0.03 0.01 -0.03 0.02 0.06 -0.07 0.07 21 6 0.01 0.00 -0.03 -0.02 -0.01 0.03 0.00 -0.00 -0.01 22 6 -0.01 -0.01 0.05 0.01 -0.01 -0.05 -0.01 -0.00 0.03 23 6 -0.00 0.06 0.00 0.00 -0.10 -0.01 0.00 -0.01 -0.00 24 6 -0.00 -0.14 0.03 0.01 0.23 -0.05 -0.00 0.01 -0.00 25 6 -0.00 0.08 -0.02 0.00 -0.12 0.03 0.00 -0.00 0.00 26 6 -0.01 -0.00 0.06 0.02 0.00 -0.10 0.00 -0.00 -0.01 27 6 0.02 -0.06 -0.06 -0.03 0.10 0.09 -0.00 0.01 0.01 28 6 0.00 0.05 -0.02 -0.00 -0.08 0.04 -0.00 -0.00 0.00 29 6 -0.02 -0.02 0.08 0.03 0.03 -0.13 0.00 -0.00 -0.01 30 6 0.01 -0.03 -0.03 -0.02 0.05 0.05 -0.00 0.00 0.01 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 33 1 -0.04 0.05 0.20 -0.02 0.05 0.11 -0.00 0.02 0.02 34 1 0.05 -0.04 0.05 -0.04 -0.02 -0.05 -0.25 0.16 -0.33 35 1 0.01 -0.05 -0.00 -0.05 -0.03 -0.02 0.10 0.65 0.22 36 1 0.01 0.00 -0.03 0.06 0.02 -0.18 0.01 0.01 -0.06 37 1 0.02 0.02 -0.06 -0.03 -0.03 0.12 -0.00 -0.00 0.01 38 1 -0.01 -0.00 0.04 0.01 -0.00 -0.06 -0.00 -0.00 0.00 39 1 -0.03 0.10 0.08 0.05 -0.17 -0.12 0.00 -0.01 -0.01 40 1 0.04 0.02 -0.16 -0.06 -0.04 0.27 -0.00 -0.01 0.02 41 1 0.02 -0.05 -0.04 -0.02 0.07 0.07 0.00 -0.01 -0.00 42 1 -0.56 0.08 0.44 -0.57 0.10 0.37 -0.04 -0.03 0.14 43 1 0.10 -0.17 -0.31 -0.23 -0.18 -0.01 0.03 0.09 0.05 97 98 99 A A A Frequencies -- 1433.1367 1462.4336 1463.9743 Red. masses -- 4.2450 2.0457 3.2770 Frc consts -- 5.1369 2.5777 4.1380 IR Inten -- 19.4576 213.1490 123.2352 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 0.01 3 9 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.03 -0.02 -0.00 0.02 0.00 6 7 0.04 0.06 -0.19 0.01 0.01 -0.03 -0.00 -0.00 0.01 7 7 -0.04 0.09 0.18 0.00 -0.02 -0.00 0.00 0.00 -0.00 8 7 0.00 0.15 -0.03 -0.02 0.05 0.05 0.01 -0.01 -0.01 9 7 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.04 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 6 0.05 -0.20 -0.19 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.05 -0.10 0.27 0.00 -0.04 -0.00 0.00 0.00 -0.00 13 6 0.02 -0.04 0.00 -0.01 -0.04 -0.09 -0.00 0.01 0.03 14 6 0.01 -0.01 0.02 -0.01 0.02 0.01 -0.01 -0.00 0.00 15 6 -0.01 -0.01 -0.01 0.00 -0.08 0.00 0.00 0.01 0.00 16 6 0.00 0.01 0.00 -0.05 0.02 -0.07 0.02 -0.00 0.02 17 6 0.01 -0.01 0.01 0.07 0.06 0.08 -0.02 -0.02 -0.02 18 6 -0.00 -0.00 -0.00 0.04 -0.01 0.04 -0.00 0.01 -0.00 19 6 -0.00 0.01 -0.00 -0.11 0.00 -0.12 0.02 0.00 0.03 20 6 0.01 -0.01 0.01 0.06 0.02 0.07 -0.02 -0.00 -0.02 21 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.05 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.12 0.03 25 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.11 -0.04 26 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.05 -0.08 -0.16 27 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.05 0.04 0.17 28 6 -0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.11 -0.06 29 6 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.04 -0.10 -0.15 30 6 -0.00 -0.00 0.00 -0.01 0.01 0.03 -0.05 0.07 0.19 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.34 0.03 0.01 -0.05 -0.03 -0.00 0.01 0.01 33 1 0.06 -0.46 -0.24 -0.01 -0.01 0.06 0.00 0.01 -0.00 34 1 -0.00 0.01 -0.00 0.20 0.02 0.27 -0.05 -0.00 -0.07 35 1 0.01 0.03 0.01 0.10 0.11 0.08 -0.02 -0.05 -0.03 36 1 -0.01 -0.01 0.03 0.01 -0.00 -0.05 -0.03 0.00 0.10 37 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.01 0.02 -0.06 38 1 -0.00 -0.00 0.00 -0.01 -0.03 0.06 -0.08 -0.19 0.39 39 1 -0.00 -0.00 0.00 0.01 -0.07 -0.03 0.07 -0.39 -0.14 40 1 -0.00 -0.00 0.00 -0.01 -0.03 0.04 -0.06 -0.20 0.29 41 1 -0.00 -0.00 0.00 0.01 -0.08 -0.03 0.07 -0.42 -0.17 42 1 0.06 0.01 -0.46 0.26 -0.18 0.47 -0.06 0.05 -0.16 43 1 -0.27 -0.09 0.19 0.10 0.53 0.34 -0.01 -0.15 -0.11 100 101 102 A A A Frequencies -- 1473.9093 1492.5410 1500.8291 Red. masses -- 1.9207 4.4366 3.3391 Frc consts -- 2.4584 5.8231 4.4314 IR Inten -- 123.4411 378.8958 32.5781 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 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 9 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.03 -0.00 6 7 0.00 0.01 -0.02 0.00 0.00 -0.00 0.01 0.03 -0.06 7 7 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.03 -0.11 -0.10 8 7 -0.02 0.05 0.03 -0.00 0.01 0.00 -0.05 0.24 0.19 9 7 0.00 0.00 -0.01 0.05 0.04 -0.19 -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 0.00 0.00 -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 -0.08 -0.00 -0.00 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.08 0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.05 -0.02 0.06 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.07 -0.07 -0.08 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.02 0.04 -0.02 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.09 -0.02 0.10 -0.02 -0.00 -0.02 0.00 0.00 0.00 20 6 -0.08 -0.02 -0.08 0.01 -0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.01 22 6 -0.00 0.00 0.01 -0.02 0.01 0.08 -0.01 -0.01 0.02 23 6 0.00 -0.01 -0.00 0.04 -0.17 -0.15 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.01 -0.09 0.10 0.35 0.00 0.02 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.02 -0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.03 0.04 -0.11 -0.00 -0.00 0.01 27 6 -0.00 -0.00 0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.03 0.03 0.09 0.00 -0.01 -0.00 29 6 0.00 0.00 -0.00 0.01 0.06 -0.05 -0.00 0.00 0.00 30 6 0.00 -0.00 -0.00 0.02 -0.10 -0.06 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 0.01 -0.03 -0.02 0.00 -0.01 -0.00 0.03 -0.32 -0.09 33 1 -0.01 -0.02 0.04 -0.00 0.00 0.01 -0.07 0.00 0.31 34 1 -0.19 -0.02 -0.25 0.04 -0.01 0.06 0.00 -0.00 0.00 35 1 -0.10 -0.15 -0.10 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.09 -0.01 0.01 0.04 -0.02 0.01 0.04 37 1 -0.00 0.01 0.01 -0.11 0.22 0.41 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 -0.08 -0.03 0.32 0.01 0.01 -0.03 39 1 -0.00 0.01 0.01 -0.08 0.22 0.26 0.00 -0.00 -0.01 40 1 -0.00 0.00 0.01 -0.09 0.00 0.35 0.00 0.01 -0.02 41 1 -0.00 0.01 0.01 -0.07 0.22 0.21 0.00 0.00 -0.00 42 1 0.38 -0.20 0.40 0.01 -0.00 -0.03 0.06 0.03 -0.71 43 1 0.10 0.54 0.35 0.00 -0.01 -0.00 -0.15 -0.25 -0.06 103 104 105 A A A Frequencies -- 1561.4271 1574.9622 1580.1486 Red. masses -- 3.7023 5.3736 7.9258 Frc consts -- 5.3182 7.8534 11.6597 IR Inten -- 69.1429 117.3027 1253.3201 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 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 4 8 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 5 1 0.00 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.01 6 7 0.00 -0.01 -0.01 -0.01 0.02 0.05 0.01 -0.02 -0.06 7 7 0.00 -0.01 -0.01 -0.01 0.04 0.03 0.01 -0.04 -0.03 8 7 -0.00 0.01 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.03 9 7 -0.01 0.02 0.03 -0.01 -0.05 0.03 0.00 0.06 -0.02 10 7 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.00 0.00 0.01 11 6 -0.00 0.02 0.02 0.01 -0.07 -0.05 -0.01 0.07 0.05 12 6 -0.00 -0.00 0.02 0.02 -0.02 -0.07 -0.02 0.03 0.09 13 6 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 14 6 0.03 0.00 -0.04 -0.03 -0.01 0.03 0.02 -0.05 -0.07 15 6 -0.03 -0.05 -0.03 0.06 0.16 0.06 0.10 0.33 0.09 16 6 0.01 0.03 0.01 -0.03 -0.09 -0.03 -0.08 -0.16 -0.08 17 6 0.01 -0.07 0.01 -0.02 0.19 -0.02 0.01 0.30 -0.01 18 6 0.00 0.05 0.01 -0.02 -0.15 -0.03 -0.07 -0.28 -0.09 19 6 0.01 -0.02 0.01 -0.00 0.05 -0.00 0.05 0.09 0.05 20 6 -0.01 0.05 -0.01 0.00 -0.14 0.02 -0.01 -0.23 0.02 21 6 -0.06 -0.06 0.18 0.07 0.07 -0.21 -0.08 -0.07 0.23 22 6 0.05 0.06 -0.18 -0.06 -0.06 0.22 0.07 0.08 -0.23 23 6 -0.01 0.06 0.04 -0.01 0.04 0.03 -0.01 0.03 0.03 24 6 0.02 -0.11 -0.08 0.05 0.00 -0.20 -0.03 -0.10 0.10 25 6 -0.04 0.07 0.16 -0.04 0.09 0.14 0.01 -0.05 -0.04 26 6 0.02 0.06 -0.11 0.01 0.03 -0.04 0.01 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.06 -0.06 -0.01 -0.00 0.03 28 6 -0.04 0.06 0.13 -0.03 -0.01 0.13 0.01 0.04 -0.06 29 6 0.03 0.05 -0.12 0.03 0.06 -0.13 -0.01 -0.04 0.07 30 6 0.02 -0.10 -0.03 0.01 -0.10 -0.02 -0.01 0.05 0.01 31 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.01 -0.05 -0.02 -0.02 0.16 0.05 0.02 -0.17 -0.05 33 1 0.00 -0.02 -0.02 -0.02 0.10 0.10 0.02 -0.11 -0.11 34 1 -0.03 0.04 -0.04 0.05 -0.11 0.09 0.08 -0.19 0.15 35 1 -0.03 -0.04 -0.04 0.06 0.11 0.11 0.07 0.24 0.20 36 1 0.09 -0.02 -0.27 -0.11 0.03 0.32 0.08 -0.02 -0.27 37 1 0.03 -0.03 -0.10 0.04 -0.10 -0.17 -0.01 0.04 0.04 38 1 -0.10 -0.03 0.44 -0.06 -0.01 0.25 0.01 -0.00 -0.02 39 1 -0.09 0.26 0.27 -0.06 0.20 0.16 0.01 -0.08 -0.03 40 1 -0.09 -0.03 0.38 -0.08 -0.01 0.32 0.04 -0.01 -0.14 41 1 -0.08 0.24 0.26 -0.07 0.19 0.23 0.03 -0.09 -0.11 42 1 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.06 -0.02 0.02 43 1 -0.03 -0.02 0.01 0.04 0.02 -0.02 -0.05 0.05 0.08 106 107 108 A A A Frequencies -- 1583.5593 1628.5666 1647.2560 Red. masses -- 4.6284 7.0713 7.9820 Frc consts -- 6.8383 11.0500 12.7610 IR Inten -- 45.6694 0.4931 174.2184 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.02 3 9 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 6 7 0.04 -0.07 -0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 7 7 0.02 -0.12 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.03 -0.04 -0.15 -0.00 0.00 0.00 -0.00 0.00 0.01 9 7 -0.00 -0.02 0.01 -0.00 0.04 -0.00 -0.00 0.00 0.00 10 7 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 11 6 -0.05 0.23 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.07 0.11 0.30 0.00 -0.00 -0.00 0.00 -0.00 -0.01 13 6 -0.01 -0.00 0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.02 0.01 0.03 0.01 -0.00 -0.01 0.02 0.00 -0.02 15 6 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.13 0.04 -0.14 16 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.28 -0.07 0.32 17 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.21 0.15 -0.25 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.14 0.06 0.15 19 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.24 0.03 -0.26 20 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.20 0.18 21 6 0.04 0.03 -0.11 -0.02 -0.02 0.06 -0.02 -0.01 0.05 22 6 -0.03 -0.03 0.10 0.02 0.01 -0.07 0.01 0.01 -0.03 23 6 0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 24 6 0.01 0.02 -0.05 -0.01 -0.09 0.06 -0.00 0.00 0.02 25 6 -0.01 0.02 0.03 0.01 0.36 -0.16 0.00 0.00 -0.01 26 6 -0.00 0.00 0.00 -0.03 -0.19 0.17 -0.00 -0.00 0.00 27 6 0.00 -0.00 -0.01 -0.03 0.27 0.05 -0.00 0.00 0.00 28 6 -0.01 -0.02 0.03 0.00 -0.33 0.09 0.00 -0.01 0.00 29 6 0.01 0.02 -0.03 0.02 0.16 -0.14 0.00 0.00 -0.00 30 6 0.00 -0.02 -0.00 0.02 -0.24 -0.02 0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 32 1 0.06 -0.54 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 0.09 -0.36 -0.41 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.33 -0.06 -0.41 35 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.02 -0.26 0.04 36 1 -0.05 0.01 0.14 0.02 -0.01 -0.07 0.02 0.01 -0.10 37 1 0.01 -0.02 -0.04 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.03 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.04 0.02 0.10 -0.17 -0.33 0.00 -0.00 -0.01 40 1 -0.02 0.00 0.07 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.02 0.04 0.05 -0.07 0.07 0.25 -0.00 0.00 0.00 42 1 0.01 -0.01 0.07 -0.00 0.00 -0.00 -0.04 0.01 -0.01 43 1 -0.02 0.07 0.11 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1681.0936 2363.8614 3122.9882 Red. masses -- 6.1006 12.6795 1.0651 Frc consts -- 10.1580 41.7441 6.1202 IR Inten -- 33.8514 206.2329 8.9055 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.01 0.01 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.05 -0.06 -0.20 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 -0.08 0.02 0.31 -0.00 0.00 0.01 0.00 -0.00 0.00 27 6 0.07 -0.16 -0.24 0.00 -0.01 -0.01 0.00 -0.00 0.00 28 6 -0.05 0.06 0.17 0.03 -0.04 -0.11 -0.00 0.00 0.00 29 6 0.08 -0.02 -0.30 0.00 0.00 -0.01 -0.00 0.00 0.00 30 6 -0.08 0.17 0.25 -0.00 0.00 0.01 0.00 -0.00 -0.00 31 6 0.00 -0.00 -0.01 -0.20 0.27 0.73 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 35 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 37 1 -0.00 0.02 0.02 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 0.40 0.05 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.48 -0.52 0.57 112 113 114 A A A Frequencies -- 3168.3798 3216.6632 3232.6798 Red. masses -- 1.0886 1.1029 1.0888 Frc consts -- 6.4386 6.7236 6.7039 IR Inten -- 239.5374 1.2291 5.3667 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.09 0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -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 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 35 1 0.65 -0.47 0.59 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 0.79 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.37 0.44 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.05 42 1 -0.00 -0.00 -0.00 0.21 0.88 0.12 0.00 0.00 0.00 43 1 0.00 0.00 -0.00 -0.22 0.23 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3237.3546 3246.2534 3246.7940 Red. masses -- 1.0899 1.0891 1.0912 Frc consts -- 6.7298 6.7622 6.7774 IR Inten -- 1.1868 23.9028 1.7670 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 0.02 0.00 -0.00 -0.08 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.00 -0.02 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 0.01 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.24 -0.01 0.01 0.96 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 0.96 0.11 0.00 0.24 0.03 37 1 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 38 1 0.01 -0.09 -0.01 -0.00 0.03 0.00 0.00 -0.04 -0.01 39 1 0.01 0.05 -0.06 0.01 0.03 -0.03 -0.01 -0.04 0.04 40 1 -0.10 0.83 0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.07 -0.32 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 0.01 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 -- 3246.9278 3251.3557 3284.9390 Red. masses -- 1.0963 1.0958 1.0975 Frc consts -- 6.8099 6.8254 6.9776 IR Inten -- 8.0626 3.1697 5.3774 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 0.01 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 -0.06 -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 0.04 0.01 -0.00 0.00 0.00 30 6 0.00 0.01 -0.01 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.18 -0.42 0.88 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 -0.00 -0.08 -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 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.01 0.04 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 0.07 -0.57 -0.08 -0.01 0.08 0.01 -0.00 0.00 0.00 39 1 -0.11 -0.51 0.60 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 0.01 -0.06 -0.01 0.06 -0.49 -0.08 0.00 -0.00 -0.00 41 1 -0.02 -0.08 0.09 -0.11 -0.54 0.64 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.4142 3305.8180 3823.0537 Red. masses -- 1.0942 1.1004 1.0663 Frc consts -- 6.9844 7.0850 9.1822 IR Inten -- 34.4406 1.6464 56.1959 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.00 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.06 6 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.01 -0.08 0.05 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.01 -0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 0.00 -0.00 -0.02 -0.04 0.08 -0.00 0.00 -0.00 33 1 0.00 0.00 -0.00 0.09 0.84 -0.52 -0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.14 0.81 -0.56 -0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 -0.01 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5731.62151******************** X -0.20879 -0.67913 0.70370 Y 0.01609 0.71708 0.69681 Z 0.97783 -0.15681 0.13880 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): 0.31487 0.05836 0.05521 Zero-point vibrational energy 801890.6 (Joules/Mol) 191.65646 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.11 24.15 40.93 44.63 62.59 (Kelvin) 64.11 84.27 90.61 123.52 150.25 183.92 199.88 221.45 236.40 250.26 273.87 317.55 344.16 395.33 410.14 422.21 448.81 494.81 516.77 542.76 567.23 576.29 583.51 639.60 647.93 663.55 696.65 710.96 771.27 782.44 803.75 817.35 820.52 835.97 855.01 866.43 914.96 946.12 961.18 964.78 971.87 1003.59 1006.34 1071.66 1077.68 1115.03 1137.18 1156.20 1177.25 1215.00 1221.85 1237.14 1248.69 1255.47 1265.14 1298.84 1300.70 1310.89 1346.32 1366.91 1406.67 1412.24 1442.54 1447.17 1484.30 1490.68 1503.34 1515.16 1583.54 1653.48 1694.08 1698.08 1712.75 1740.22 1749.11 1784.87 1790.04 1800.97 1807.88 1838.22 1859.43 1880.18 1909.16 1917.79 1928.88 1959.58 1972.89 1989.84 1998.73 2001.26 2050.22 2061.96 2104.12 2106.33 2120.63 2147.43 2159.36 2246.55 2266.02 2273.48 2278.39 2343.14 2370.03 2418.72 3401.07 4493.28 4558.59 4628.06 4651.11 4657.83 4670.63 4671.41 4671.60 4677.98 4726.29 4735.61 4756.33 5500.52 Zero-point correction= 0.305424 (Hartree/Particle) Thermal correction to Energy= 0.330470 Thermal correction to Enthalpy= 0.331414 Thermal correction to Gibbs Free Energy= 0.246114 Sum of electronic and zero-point Energies= -1753.238834 Sum of electronic and thermal Energies= -1753.213787 Sum of electronic and thermal Enthalpies= -1753.212843 Sum of electronic and thermal Free Energies= -1753.298143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.373 95.400 179.529 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.596 89.438 98.523 Vibration 1 0.593 1.987 7.554 Vibration 2 0.593 1.986 6.982 Vibration 3 0.593 1.984 5.935 Vibration 4 0.594 1.983 5.763 Vibration 5 0.595 1.980 5.093 Vibration 6 0.595 1.980 5.045 Vibration 7 0.596 1.974 4.505 Vibration 8 0.597 1.972 4.362 Vibration 9 0.601 1.959 3.752 Vibration 10 0.605 1.946 3.370 Vibration 11 0.611 1.925 2.978 Vibration 12 0.615 1.914 2.819 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.500 Vibration 15 0.627 1.875 2.392 Vibration 16 0.634 1.853 2.224 Vibration 17 0.647 1.810 1.953 Vibration 18 0.657 1.781 1.809 Vibration 19 0.677 1.720 1.566 Vibration 20 0.683 1.701 1.503 Vibration 21 0.688 1.686 1.454 Vibration 22 0.700 1.651 1.352 Vibration 23 0.723 1.588 1.194 Vibration 24 0.734 1.556 1.126 Vibration 25 0.748 1.519 1.050 Vibration 26 0.761 1.482 0.984 Vibration 27 0.766 1.469 0.961 Vibration 28 0.771 1.458 0.942 Vibration 29 0.804 1.373 0.812 Vibration 30 0.809 1.360 0.795 Vibration 31 0.819 1.336 0.763 Vibration 32 0.840 1.285 0.699 Vibration 33 0.850 1.263 0.673 Vibration 34 0.891 1.170 0.574 Vibration 35 0.899 1.153 0.557 Vibration 36 0.914 1.121 0.527 Vibration 37 0.924 1.100 0.508 Vibration 38 0.926 1.096 0.504 Vibration 39 0.938 1.072 0.483 Vibration 40 0.952 1.044 0.460 Vibration 41 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.624268-113 -113.204629 -260.663291 Total V=0 0.190783D+28 27.280539 62.815763 Vib (Bot) 0.674572-129 -129.170972 -297.427154 Vib (Bot) 1 0.164575D+02 1.216363 2.800780 Vib (Bot) 2 0.123406D+02 1.091335 2.512891 Vib (Bot) 3 0.727854D+01 0.862044 1.984930 Vib (Bot) 4 0.667358D+01 0.824359 1.898156 Vib (Bot) 5 0.475512D+01 0.677161 1.559222 Vib (Bot) 6 0.464161D+01 0.666668 1.535061 Vib (Bot) 7 0.352616D+01 0.547302 1.260210 Vib (Bot) 8 0.327795D+01 0.515602 1.187217 Vib (Bot) 9 0.239664D+01 0.379603 0.874067 Vib (Bot) 10 0.196346D+01 0.293022 0.674709 Vib (Bot) 11 0.159568D+01 0.202946 0.467301 Vib (Bot) 12 0.146406D+01 0.165557 0.381210 Vib (Bot) 13 0.131587D+01 0.119212 0.274496 Vib (Bot) 14 0.122876D+01 0.089468 0.206009 Vib (Bot) 15 0.115707D+01 0.063361 0.145894 Vib (Bot) 16 0.105129D+01 0.021721 0.050014 Vib (Bot) 17 0.895941D+00 -0.047721 -0.109881 Vib (Bot) 18 0.820016D+00 -0.086177 -0.198431 Vib (Bot) 19 0.701644D+00 -0.153883 -0.354330 Vib (Bot) 20 0.672642D+00 -0.172216 -0.396542 Vib (Bot) 21 0.650442D+00 -0.186791 -0.430103 Vib (Bot) 22 0.605508D+00 -0.217880 -0.501688 Vib (Bot) 23 0.538587D+00 -0.268744 -0.618805 Vib (Bot) 24 0.510590D+00 -0.291928 -0.672189 Vib (Bot) 25 0.480209D+00 -0.318570 -0.733534 Vib (Bot) 26 0.453995D+00 -0.342949 -0.789669 Vib (Bot) 27 0.444816D+00 -0.351820 -0.810094 Vib (Bot) 28 0.437688D+00 -0.358836 -0.826250 Vib (Bot) 29 0.387458D+00 -0.411775 -0.948148 Vib (Bot) 30 0.380695D+00 -0.419422 -0.965756 Vib (Bot) 31 0.368438D+00 -0.433636 -0.998483 Vib (Bot) 32 0.344168D+00 -0.463230 -1.066627 Vib (Bot) 33 0.334325D+00 -0.475831 -1.095642 Vib (Bot) 34 0.296656D+00 -0.527747 -1.215182 Vib (Bot) 35 0.290278D+00 -0.537186 -1.236916 Vib (Bot) 36 0.278588D+00 -0.555037 -1.278020 Vib (Bot) 37 0.271431D+00 -0.566340 -1.304047 Vib (Bot) 38 0.269797D+00 -0.568963 -1.310087 Vib (Bot) 39 0.261991D+00 -0.581714 -1.339446 Vib (Bot) 40 0.252748D+00 -0.597311 -1.375360 Vib (Bot) 41 0.247394D+00 -0.606611 -1.396774 Vib (V=0) 0.206156D+12 11.314196 26.051900 Vib (V=0) 1 0.169651D+02 1.229556 2.831157 Vib (V=0) 2 0.128507D+02 1.108926 2.553396 Vib (V=0) 3 0.779569D+01 0.891855 2.053571 Vib (V=0) 4 0.719228D+01 0.856867 1.973009 Vib (V=0) 5 0.528133D+01 0.722744 1.664179 Vib (V=0) 6 0.516846D+01 0.713361 1.642575 Vib (V=0) 7 0.406143D+01 0.608679 1.401536 Vib (V=0) 8 0.381586D+01 0.581592 1.339166 Vib (V=0) 9 0.294824D+01 0.469563 1.081208 Vib (V=0) 10 0.252612D+01 0.402455 0.926686 Vib (V=0) 11 0.217218D+01 0.336897 0.775733 Vib (V=0) 12 0.204708D+01 0.311135 0.716414 Vib (V=0) 13 0.190766D+01 0.280501 0.645878 Vib (V=0) 14 0.182660D+01 0.261643 0.602455 Vib (V=0) 15 0.176048D+01 0.245632 0.565588 Vib (V=0) 16 0.166413D+01 0.221188 0.509303 Vib (V=0) 17 0.152602D+01 0.183559 0.422661 Vib (V=0) 18 0.146043D+01 0.164481 0.378731 Vib (V=0) 19 0.136157D+01 0.134040 0.308639 Vib (V=0) 20 0.133812D+01 0.126496 0.291267 Vib (V=0) 21 0.132041D+01 0.120709 0.277943 Vib (V=0) 22 0.128526D+01 0.108992 0.250964 Vib (V=0) 23 0.123490D+01 0.091631 0.210989 Vib (V=0) 24 0.121463D+01 0.084445 0.194443 Vib (V=0) 25 0.119325D+01 0.076733 0.176684 Vib (V=0) 26 0.117536D+01 0.070171 0.161575 Vib (V=0) 27 0.116922D+01 0.067898 0.156341 Vib (V=0) 28 0.116451D+01 0.066142 0.152298 Vib (V=0) 29 0.113255D+01 0.054059 0.124475 Vib (V=0) 30 0.112843D+01 0.052476 0.120831 Vib (V=0) 31 0.112108D+01 0.049639 0.114297 Vib (V=0) 32 0.110700D+01 0.044148 0.101655 Vib (V=0) 33 0.110148D+01 0.041975 0.096651 Vib (V=0) 34 0.108138D+01 0.033979 0.078240 Vib (V=0) 35 0.107815D+01 0.032681 0.075250 Vib (V=0) 36 0.107237D+01 0.030346 0.069874 Vib (V=0) 37 0.106892D+01 0.028947 0.066653 Vib (V=0) 38 0.106815D+01 0.028631 0.065925 Vib (V=0) 39 0.106448D+01 0.027138 0.062488 Vib (V=0) 40 0.106025D+01 0.025409 0.058506 Vib (V=0) 41 0.105786D+01 0.024427 0.056245 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272484D+08 7.435341 17.120504 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000204 0.000000022 0.000000052 2 9 -0.000001283 -0.000000144 0.000000588 3 9 -0.000000513 -0.000000044 -0.000000243 4 8 -0.000000431 -0.000000037 -0.000000089 5 1 -0.000000437 -0.000000048 0.000000134 6 7 -0.000001225 -0.000000093 -0.000000678 7 7 -0.000001029 -0.000000082 -0.000000663 8 7 -0.000000805 -0.000000061 -0.000000592 9 7 0.000000433 0.000000038 0.000000049 10 7 0.000002108 0.000000192 0.000000498 11 6 -0.000001281 -0.000000107 -0.000000701 12 6 -0.000000923 -0.000000069 -0.000000613 13 6 -0.000000493 -0.000000029 -0.000000519 14 6 -0.000000416 -0.000000027 -0.000000164 15 6 -0.000000657 -0.000000079 0.000000032 16 6 -0.000000854 -0.000000093 0.000000242 17 6 -0.000001086 -0.000000119 0.000000391 18 6 -0.000001105 -0.000000128 0.000000362 19 6 -0.000000903 -0.000000046 0.000000149 20 6 -0.000000678 -0.000000085 -0.000000004 21 6 -0.000000109 -0.000000009 -0.000000093 22 6 0.000000165 0.000000021 0.000000003 23 6 0.000000591 0.000000044 0.000000128 24 6 0.000000667 0.000000066 0.000000143 25 6 0.000000978 0.000000094 0.000000213 26 6 0.000001229 0.000000107 0.000000289 27 6 0.000001518 0.000000166 0.000000362 28 6 0.000001560 0.000000146 0.000000381 29 6 0.000001310 0.000000102 0.000000318 30 6 0.000001023 0.000000099 0.000000228 31 6 0.000001880 0.000000148 0.000000383 32 1 -0.000001507 -0.000000124 -0.000000759 33 1 -0.000000783 -0.000000060 -0.000000563 34 1 -0.000000866 -0.000000089 0.000000260 35 1 -0.000001253 -0.000000135 0.000000524 36 1 -0.000000082 -0.000000011 -0.000000124 37 1 0.000000733 0.000000065 0.000000198 38 1 0.000001210 0.000000106 0.000000274 39 1 0.000001725 0.000000156 0.000000395 40 1 0.000001343 0.000000118 0.000000296 41 1 0.000000822 0.000000074 0.000000172 42 1 -0.000000463 -0.000000030 -0.000000611 43 1 -0.000000319 -0.000000011 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002108 RMS 0.000000636 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000051 RMS 0.000000006 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 --- 0.00055 0.00295 0.00327 0.00511 0.00644 Eigenvalues --- 0.00825 0.01070 0.01280 0.01522 0.01565 Eigenvalues --- 0.01631 0.01694 0.01746 0.01840 0.01848 Eigenvalues --- 0.02059 0.02101 0.02294 0.02332 0.02353 Eigenvalues --- 0.02441 0.02611 0.02634 0.02713 0.02732 Eigenvalues --- 0.02773 0.02850 0.03102 0.03315 0.03546 Eigenvalues --- 0.03748 0.04240 0.04299 0.04747 0.05133 Eigenvalues --- 0.05618 0.05875 0.06351 0.06535 0.07030 Eigenvalues --- 0.07349 0.08022 0.08277 0.09882 0.10713 Eigenvalues --- 0.10723 0.11092 0.11285 0.11369 0.11680 Eigenvalues --- 0.11829 0.11929 0.11979 0.12235 0.12740 Eigenvalues --- 0.14091 0.14952 0.15461 0.15727 0.16162 Eigenvalues --- 0.17710 0.17815 0.18088 0.18193 0.19001 Eigenvalues --- 0.19347 0.19538 0.19866 0.20561 0.21385 Eigenvalues --- 0.22468 0.23439 0.23697 0.24476 0.25754 Eigenvalues --- 0.26821 0.27572 0.27927 0.28145 0.29800 Eigenvalues --- 0.30775 0.31777 0.32039 0.34627 0.34701 Eigenvalues --- 0.35195 0.35409 0.36003 0.36322 0.36754 Eigenvalues --- 0.36850 0.36941 0.37262 0.37384 0.37402 Eigenvalues --- 0.37751 0.37868 0.37902 0.38320 0.38394 Eigenvalues --- 0.39675 0.40145 0.40309 0.41360 0.43206 Eigenvalues --- 0.43271 0.43398 0.44137 0.44705 0.46670 Eigenvalues --- 0.47352 0.47607 0.48146 0.49117 0.50209 Eigenvalues --- 0.52361 0.52639 0.52921 0.53397 0.53805 Eigenvalues --- 0.56185 0.62402 1.26013 Angle between quadratic step and forces= 80.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35055 -0.00000 0.00000 -0.00000 -0.00000 3.35055 R2 3.18681 -0.00000 0.00000 -0.00000 -0.00000 3.18681 R3 2.54605 0.00000 0.00000 0.00000 0.00000 2.54605 R4 2.59271 -0.00000 0.00000 -0.00000 -0.00000 2.59271 R5 1.82731 -0.00000 0.00000 -0.00000 -0.00000 1.82731 R6 2.66186 0.00000 0.00000 -0.00000 -0.00000 2.66186 R7 2.56897 -0.00000 0.00000 -0.00000 -0.00000 2.56897 R8 2.49554 0.00000 0.00000 0.00000 0.00000 2.49554 R9 2.55561 0.00000 0.00000 0.00000 0.00000 2.55561 R10 2.49598 -0.00000 0.00000 -0.00000 -0.00000 2.49598 R11 2.54596 0.00000 0.00000 0.00000 0.00000 2.54596 R12 2.72432 0.00000 0.00000 0.00000 0.00000 2.72432 R13 2.53555 -0.00000 0.00000 -0.00000 -0.00000 2.53555 R14 2.53072 0.00000 0.00000 0.00000 0.00000 2.53072 R15 2.19724 0.00000 0.00000 0.00000 0.00000 2.19724 R16 2.04422 -0.00000 0.00000 -0.00000 -0.00000 2.04422 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92862 -0.00000 0.00000 -0.00000 -0.00000 2.92862 R19 2.05578 -0.00000 0.00000 -0.00000 -0.00000 2.05578 R20 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R21 2.95884 -0.00000 0.00000 0.00000 0.00000 2.95884 R22 2.79316 -0.00000 0.00000 -0.00000 -0.00000 2.79316 R23 2.64313 -0.00000 0.00000 0.00000 0.00000 2.64313 R24 2.63824 0.00000 0.00000 0.00000 0.00000 2.63824 R25 2.62192 0.00000 0.00000 0.00000 0.00000 2.62192 R26 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R27 2.63990 0.00000 0.00000 0.00000 0.00000 2.63990 R28 2.61274 0.00000 0.00000 0.00000 0.00000 2.61274 R29 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R30 2.58584 0.00000 0.00000 0.00000 0.00000 2.58584 R31 2.61276 -0.00000 0.00000 -0.00000 -0.00000 2.61276 R32 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R33 2.65289 0.00000 0.00000 0.00000 0.00000 2.65289 R34 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R35 2.78070 0.00000 0.00000 0.00000 0.00000 2.78070 R36 2.64897 0.00000 0.00000 0.00000 0.00000 2.64897 R37 2.65027 -0.00000 0.00000 0.00000 0.00000 2.65027 R38 2.61938 -0.00000 0.00000 -0.00000 -0.00000 2.61938 R39 2.04947 0.00000 0.00000 -0.00000 -0.00000 2.04947 R40 2.64879 -0.00000 0.00000 -0.00000 -0.00000 2.64879 R41 2.04920 -0.00000 0.00000 -0.00000 -0.00000 2.04920 R42 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R43 2.70219 -0.00000 0.00000 -0.00000 -0.00000 2.70218 R44 2.61770 -0.00000 0.00000 -0.00000 -0.00000 2.61770 R45 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04952 R46 2.04868 0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90559 0.00000 0.00000 0.00000 0.00000 1.90559 A3 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A4 1.78545 0.00000 0.00000 0.00000 0.00000 1.78545 A5 1.91544 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 2.11240 -0.00000 0.00000 -0.00000 -0.00000 2.11240 A7 2.25483 0.00000 0.00000 0.00000 0.00000 2.25483 A8 1.95837 -0.00000 0.00000 0.00000 0.00000 1.95837 A9 2.01078 0.00000 0.00000 0.00000 0.00000 2.01078 A10 2.15126 -0.00000 0.00000 -0.00000 -0.00000 2.15126 A11 2.12113 -0.00000 0.00000 -0.00000 -0.00000 2.12113 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21590 0.00000 0.00000 0.00000 0.00000 2.21590 A14 2.14168 -0.00000 0.00000 -0.00000 -0.00000 2.14168 A15 1.95935 0.00000 0.00000 -0.00000 -0.00000 1.95935 A16 1.87823 -0.00000 0.00000 -0.00000 -0.00000 1.87823 A17 1.90789 -0.00000 0.00000 0.00000 0.00000 1.90789 A18 1.92102 0.00000 0.00000 0.00000 0.00000 1.92102 A19 1.88391 0.00000 0.00000 0.00000 0.00000 1.88391 A20 1.91335 -0.00000 0.00000 0.00000 0.00000 1.91335 A21 1.83627 0.00000 0.00000 0.00000 0.00000 1.83627 A22 1.95365 -0.00000 0.00000 0.00000 0.00000 1.95365 A23 1.95710 -0.00000 0.00000 0.00000 0.00000 1.95710 A24 1.93317 0.00000 0.00000 0.00000 0.00000 1.93317 A25 1.93651 -0.00000 0.00000 0.00000 0.00000 1.93651 A26 1.84921 0.00000 0.00000 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2.01069 -0.00000 0.00000 -0.00000 -0.00000 2.01069 A46 1.96644 0.00000 0.00000 -0.00000 -0.00000 1.96644 A47 2.19062 0.00000 0.00000 0.00000 0.00000 2.19062 A48 2.12487 -0.00000 0.00000 -0.00000 -0.00000 2.12487 A49 1.94927 -0.00000 0.00000 0.00000 0.00000 1.94927 A50 2.09872 0.00000 0.00000 -0.00000 -0.00000 2.09872 A51 2.23517 -0.00000 0.00000 0.00000 0.00000 2.23517 A52 1.99657 -0.00000 0.00000 -0.00000 -0.00000 1.99657 A53 2.09810 -0.00000 0.00000 -0.00000 -0.00000 2.09810 A54 2.18846 0.00000 0.00000 0.00000 0.00000 2.18846 A55 2.12290 0.00000 0.00000 0.00000 0.00000 2.12290 A56 2.08058 0.00000 0.00000 -0.00000 -0.00000 2.08058 A57 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A58 2.10545 -0.00000 0.00000 0.00000 0.00000 2.10545 A59 2.10876 0.00000 0.00000 0.00000 0.00000 2.10876 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08963 0.00000 0.00000 0.00000 0.00000 2.08963 A62 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A63 2.09426 0.00000 0.00000 0.00000 0.00000 2.09426 A64 2.09632 0.00000 0.00000 -0.00000 -0.00000 2.09632 A65 2.09256 -0.00000 0.00000 0.00000 0.00000 2.09256 A66 2.09430 -0.00000 0.00000 0.00000 0.00000 2.09430 A67 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A68 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A69 2.10045 -0.00000 0.00000 -0.00000 -0.00000 2.10045 A70 2.10635 -0.00000 0.00000 0.00000 0.00000 2.10635 A71 2.07882 0.00000 0.00000 -0.00000 -0.00000 2.07882 A72 2.09801 0.00000 0.00000 -0.00000 -0.00000 2.09801 A73 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 A74 3.14137 -0.00000 0.00000 -0.00000 -0.00000 3.14137 D1 -0.00634 0.00000 0.00000 0.00000 0.00000 -0.00634 D2 3.08185 0.00000 0.00000 0.00000 0.00000 3.08185 D3 0.00102 -0.00000 0.00000 0.00000 0.00000 0.00102 D4 3.13553 -0.00000 0.00000 0.00000 0.00000 3.13553 D5 -2.88480 0.00000 0.00000 0.00000 0.00000 -2.88480 D6 -0.78400 0.00000 0.00000 0.00000 0.00000 -0.78400 D7 1.29162 -0.00000 0.00000 0.00000 0.00000 1.29162 D8 0.00231 0.00000 0.00000 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0.01009 D27 -3.08038 -0.00000 0.00000 -0.00000 -0.00000 -3.08038 D28 -0.00947 0.00000 0.00000 0.00000 0.00000 -0.00947 D29 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D30 1.13978 0.00000 0.00000 0.00000 0.00000 1.13978 D31 -0.97447 0.00000 0.00000 0.00000 0.00000 -0.97447 D32 -3.02317 0.00000 0.00000 0.00000 0.00000 -3.02317 D33 -3.05173 -0.00000 0.00000 0.00000 0.00000 -3.05173 D34 1.11720 0.00000 0.00000 0.00000 0.00000 1.11720 D35 -0.93149 -0.00000 0.00000 0.00000 0.00000 -0.93149 D36 -0.96409 0.00000 0.00000 0.00000 0.00000 -0.96409 D37 -3.07834 0.00000 0.00000 0.00000 0.00000 -3.07834 D38 1.15615 0.00000 0.00000 0.00000 0.00000 1.15615 D39 -0.04414 -0.00000 0.00000 0.00000 0.00000 -0.04414 D40 -3.12998 -0.00000 0.00000 0.00000 0.00000 -3.12998 D41 1.99922 -0.00000 0.00000 0.00000 0.00000 1.99922 D42 -1.08662 -0.00000 0.00000 0.00000 0.00000 -1.08662 D43 -2.18247 -0.00000 0.00000 0.00000 0.00000 -2.18247 D44 1.01488 -0.00000 0.00000 0.00000 0.00000 1.01488 D45 0.10821 -0.00000 0.00000 -0.00000 -0.00000 0.10821 D46 -3.02646 -0.00000 0.00000 -0.00000 -0.00000 -3.02646 D47 -1.93952 -0.00000 0.00000 -0.00000 -0.00000 -1.93952 D48 1.20899 -0.00000 0.00000 -0.00000 -0.00000 1.20899 D49 2.24434 -0.00000 0.00000 -0.00000 -0.00000 2.24434 D50 -0.89033 -0.00000 0.00000 -0.00000 -0.00000 -0.89033 D51 -3.11011 -0.00000 0.00000 -0.00000 -0.00000 -3.11011 D52 -0.02938 -0.00000 0.00000 -0.00000 -0.00000 -0.02938 D53 -0.02218 -0.00000 0.00000 0.00000 0.00000 -0.02218 D54 3.05854 -0.00000 0.00000 -0.00000 -0.00000 3.05854 D55 0.05641 -0.00000 0.00000 0.00000 0.00000 0.05641 D56 -3.12507 0.00000 0.00000 0.00000 0.00000 -3.12507 D57 -3.03038 -0.00000 0.00000 0.00000 0.00000 -3.03038 D58 0.07132 0.00000 0.00000 0.00000 0.00000 0.07132 D59 3.14005 -0.00000 0.00000 -0.00000 -0.00000 3.14005 D60 -0.05610 -0.00000 0.00000 -0.00000 -0.00000 -0.05610 D61 0.05698 -0.00000 0.00000 -0.00000 -0.00000 0.05698 D62 -3.13917 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D63 -3.10978 0.00000 0.00000 0.00000 0.00000 -3.10978 D64 0.08883 -0.00000 0.00000 0.00000 0.00000 0.08883 D65 0.08714 0.00000 0.00000 0.00000 0.00000 0.08714 D66 -2.99744 0.00000 0.00000 0.00000 0.00000 -2.99744 D67 -0.03817 -0.00000 0.00000 -0.00000 -0.00000 -0.03817 D68 3.04366 0.00000 0.00000 -0.00000 -0.00000 3.04366 D69 3.06011 0.00000 0.00000 -0.00000 -0.00000 3.06011 D70 -0.04072 -0.00000 0.00000 -0.00000 -0.00000 -0.04072 D71 0.07909 -0.00000 0.00000 0.00000 0.00000 0.07909 D72 -3.12046 -0.00000 0.00000 0.00000 0.00000 -3.12046 D73 -3.06932 -0.00000 0.00000 0.00000 0.00000 -3.06932 D74 0.01432 -0.00000 0.00000 0.00000 0.00000 0.01432 D75 0.00454 0.00000 0.00000 -0.00000 -0.00000 0.00454 D76 3.13590 -0.00000 0.00000 0.00000 0.00000 3.13590 D77 -3.12928 0.00000 0.00000 -0.00000 -0.00000 -3.12928 D78 0.00208 -0.00000 0.00000 -0.00000 -0.00000 0.00208 D79 -3.08408 -0.00000 0.00000 -0.00001 -0.00001 -3.08409 D80 0.05773 -0.00000 0.00000 -0.00001 -0.00001 0.05772 D81 0.06830 -0.00000 0.00000 -0.00001 -0.00001 0.06828 D82 -3.07308 -0.00000 0.00000 -0.00001 -0.00001 -3.07309 D83 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13892 D84 0.00766 0.00000 0.00000 -0.00000 -0.00000 0.00766 D85 0.00245 0.00000 0.00000 -0.00000 -0.00000 0.00245 D86 -3.13415 0.00000 0.00000 -0.00000 -0.00000 -3.13415 D87 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00220 0.00000 0.00000 0.00000 0.00000 -0.00220 D90 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D91 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 D92 -3.14085 -0.00000 0.00000 -0.00000 -0.00000 -3.14085 D93 3.13584 -0.00000 0.00000 0.00000 0.00000 3.13584 D94 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D97 3.13899 -0.00000 0.00000 0.00000 0.00000 3.13899 D98 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 D99 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D100 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D101 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14090 D102 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D103 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D104 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D105 -3.14054 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D106 -0.00016 0.00000 0.00000 -0.00000 -0.00000 -0.00016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.602233D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.773 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6864 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3473 -DE/DX = 0.0 ! ! R4 R(3,20) 1.372 -DE/DX = 0.0 ! ! R5 R(4,5) 0.967 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4086 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3594 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3206 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3524 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3473 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4416 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3418 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3392 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -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) 1.5498 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5658 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4781 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3987 -DE/DX = 0.0 ! ! R24 R(15,20) 1.3961 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3875 -DE/DX = 0.0 ! ! R26 R(16,34) 1.0835 -DE/DX = 0.0 ! ! R27 R(17,18) 1.397 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3826 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0898 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3684 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3826 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4038 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4715 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4025 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R40 R(27,28) 1.4017 -DE/DX = 0.0 ! ! R41 R(27,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(28,29) 1.4024 -DE/DX = 0.0 ! ! R43 R(28,31) 1.4299 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3852 -DE/DX = 0.0 ! ! R45 R(29,40) 1.0846 -DE/DX = 0.0 ! ! R46 R(30,41) 1.0841 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.042 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1824 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4162 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2986 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7465 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0314 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.1924 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2062 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2092 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2579 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5316 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3287 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9619 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7094 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2622 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6144 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.3138 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.0661 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9402 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6266 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2108 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.9357 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1336 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7626 -DE/DX = 0.0 ! ! A25 A(13,14,21) 110.9539 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.9519 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8987 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8998 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1272 -DE/DX = 0.0 ! ! A30 A(15,16,17) 118.9503 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3882 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5722 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.2997 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7445 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8824 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.6323 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.3698 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9121 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.6044 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.5717 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.8224 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.5667 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8113 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9838 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.2039 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6685 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.5134 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.746 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6851 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2477 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0657 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.3953 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.2124 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.3898 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6333 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2082 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1585 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6336 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.823 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5428 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7268 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2809 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9922 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.1105 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.8951 -DE/DX = 0.0 ! ! A66 A(29,28,31) 119.9943 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6855 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9675 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3471 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6849 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.1077 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2073 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9934 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9871 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3632 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.5768 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0583 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.6527 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.2867 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -44.9198 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 74.0045 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.1326 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7084 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2633 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8185 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2139 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.4065 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.0492 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5347 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.317 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7608 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3186 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7591 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1537 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.1079 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.1007 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6512 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.0872 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.0944 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5781 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.493 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5428 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9899 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.3044 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8333 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.2147 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8513 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.011 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.3703 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2385 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.3761 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2425 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.529 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3346 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.547 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.2586 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0462 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1482 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.2 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.4034 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.1264 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2701 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.5913 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0122 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.196 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.6836 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.271 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.2414 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.2322 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0534 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.6278 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.0866 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9115 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2144 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.2648 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8611 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1772 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.0894 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 4.9928 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.7406 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.1872 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.3889 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.3315 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3332 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5316 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7891 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8589 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.8204 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2601 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.674 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2947 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1192 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.7052 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.3073 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 3.9124 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -176.075 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.8469 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.439 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1406 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5735 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8617 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0699 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.126 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9424 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.05 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9572 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6705 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2367 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0568 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9746 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8507 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1179 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0711 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9676 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9603 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) 0.001 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0211 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.952 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9399 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0091 -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 0.479643D+01 0.121913D+02 0.406658D+02 x 0.167497D+00 0.425736D+00 0.142010D+01 y -0.388033D+01 -0.986281D+01 -0.328988D+02 z 0.281437D+01 0.715342D+01 0.238612D+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 0.609038D+03 0.902500D+02 0.100417D+03 aniso 0.914244D+03 0.135477D+03 0.150738D+03 xx 0.223250D+03 0.330823D+02 0.368090D+02 yx -0.636976D+02 -0.943901D+01 -0.105023D+02 yy 0.503488D+03 0.746092D+02 0.830139D+02 zx 0.186881D+02 0.276929D+01 0.308125D+01 zy -0.271137D+03 -0.401783D+02 -0.447044D+02 zz 0.110037D+04 0.163059D+03 0.181427D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.80711395 17.82124133 0.52697455 9 -0.50087648 10.44583407 -9.76879311 9 5.58213544 18.73743669 -10.00981776 8 4.99301087 14.37433634 -3.29708213 1 3.20174814 14.05549843 -3.12738849 7 9.89009618 9.42739409 -7.13103847 7 9.39539904 13.06542247 -9.32460127 7 8.98049565 13.45329798 -6.83290341 7 3.22526187 22.01203890 -1.98343733 7 -0.91940191 34.54820670 3.68917020 6 9.93326180 10.62928219 -9.40110970 6 9.27586131 11.26754658 -5.56123138 6 8.25749702 15.90668732 -5.89477130 6 5.39270213 16.07055501 -5.30918941 6 3.79229002 15.35483469 -7.69271125 6 2.28635608 13.18285266 -7.66488222 6 0.93910084 12.54488328 -9.82182116 6 0.94625988 14.07426467 -11.97356528 6 2.49459866 16.17850689 -12.00882178 6 3.90813383 16.75947961 -9.92292557 6 4.65648736 18.68207589 -4.64610689 6 3.88814194 19.58777363 -2.31889873 6 2.89277557 20.45397540 2.07243846 6 2.68057466 22.52905211 0.43328297 6 1.91158311 25.09598907 1.17608503 6 1.45322666 25.73146652 3.70652821 6 0.72467490 28.16068374 4.36171914 6 0.44497605 30.00125322 2.47752606 6 0.90279743 29.38702062 -0.05939777 6 1.62948592 26.95339657 -0.69323847 6 -0.30730398 32.50913198 3.14567512 1 10.38500918 9.68890874 -11.15907750 1 9.02906652 11.12534811 -3.53981419 1 2.21253714 11.92000129 -6.05489436 1 -0.34620894 13.61016075 -13.50829777 1 4.70566170 20.07337300 -6.15171050 1 2.53593195 20.39544474 4.08417352 1 1.66852458 24.33875539 5.19459700 1 0.37415856 28.64080688 6.32280269 1 0.68600681 30.81485686 -1.51363224 1 1.98609961 26.46068771 -2.64955504 1 8.76569557 17.29388653 -7.32432968 1 9.28717524 16.30088657 -4.14876854 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.479643D+01 0.121913D+02 0.406658D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.479643D+01 0.121913D+02 0.406658D+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 0.609038D+03 0.902500D+02 0.100417D+03 aniso 0.914244D+03 0.135477D+03 0.150738D+03 xx 0.221175D+03 0.327748D+02 0.364669D+02 yx -0.425113D+02 -0.629953D+01 -0.700917D+01 yy 0.635508D+03 0.941726D+02 0.104781D+03 zx 0.298848D+02 0.442848D+01 0.492735D+01 zy 0.367482D+03 0.544552D+02 0.605896D+02 zz 0.970429D+03 0.143803D+03 0.160002D+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,2.190734387,5.3510524963,7 .7226658973\F,-0.3469539245,7.4250704823,1.4479547377\F,2.9432304591,1 0.1635009904,4.8103953911\O,2.7146591679,5.927656169,5.0377295399\H,1. 7676241159,5.7390028569,4.987024871\N,5.1866350963,6.0770886075,1.6389 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TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 2 hours 45 minutes 45.4 seconds. Elapsed time: 0 days 0 hours 41 minutes 28.9 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 11:27:14 2023.