Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_opt_tetrahydrofuran.com Output=isavuconazole_2113413_APF_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-4193.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= 4195. 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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 3 forward-backward iterations Error on total polarization charges = 0.00901 SCF Done: E(RAPF) = -1753.54199033 A.U. after 19 cycles NFock= 19 Conv=0.81D-08 -V/T= 2.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.03797 -24.76034 -24.76010 -19.23668 -14.46830 Alpha occ. eigenvalues -- -14.40518 -14.39952 -14.38309 -14.36774 -10.32672 Alpha occ. eigenvalues -- -10.31398 -10.30391 -10.29781 -10.29161 -10.28765 Alpha occ. eigenvalues -- -10.28083 -10.27626 -10.27593 -10.27297 -10.26793 Alpha occ. eigenvalues -- -10.26006 -10.25988 -10.25665 -10.24966 -10.24859 Alpha occ. eigenvalues -- -10.24542 -10.24027 -10.23142 -10.22588 -10.20751 Alpha occ. eigenvalues -- -8.05309 -5.99942 -5.99572 -5.99350 -1.24904 Alpha occ. eigenvalues -- -1.24398 -1.11173 -1.09418 -1.02047 -0.93832 Alpha occ. eigenvalues -- -0.93495 -0.90808 -0.89364 -0.87134 -0.85475 Alpha occ. eigenvalues -- -0.85211 -0.82653 -0.79348 -0.79202 -0.76854 Alpha occ. eigenvalues -- -0.76177 -0.73763 -0.68903 -0.67684 -0.65110 Alpha occ. eigenvalues -- -0.64998 -0.63511 -0.62878 -0.61814 -0.60926 Alpha occ. eigenvalues -- -0.59263 -0.58258 -0.56720 -0.55960 -0.55246 Alpha occ. eigenvalues -- -0.54192 -0.53203 -0.51801 -0.51373 -0.50646 Alpha occ. eigenvalues -- -0.49201 -0.48439 -0.48102 -0.47422 -0.47175 Alpha occ. eigenvalues -- -0.46437 -0.45784 -0.45452 -0.44870 -0.44779 Alpha occ. eigenvalues -- -0.44015 -0.43733 -0.43019 -0.42668 -0.42345 Alpha occ. eigenvalues -- -0.41904 -0.40006 -0.39831 -0.38812 -0.38335 Alpha occ. eigenvalues -- -0.38122 -0.37708 -0.37379 -0.36232 -0.35184 Alpha occ. eigenvalues -- -0.34589 -0.33408 -0.33066 -0.32421 -0.31671 Alpha occ. eigenvalues -- -0.30603 -0.29562 -0.28942 -0.28052 -0.27123 Alpha occ. eigenvalues -- -0.26613 -0.24676 -0.19373 Alpha virt. eigenvalues -- -0.15722 -0.07635 -0.02825 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0.57243 0.57595 0.57766 Alpha virt. eigenvalues -- 0.58590 0.58861 0.59229 0.59623 0.59925 Alpha virt. eigenvalues -- 0.60309 0.61246 0.61776 0.62293 0.62519 Alpha virt. eigenvalues -- 0.63817 0.64295 0.64969 0.65422 0.65664 Alpha virt. eigenvalues -- 0.66135 0.66593 0.66678 0.67262 0.68164 Alpha virt. eigenvalues -- 0.70223 0.70467 0.70631 0.71426 0.72228 Alpha virt. eigenvalues -- 0.72331 0.72985 0.73836 0.74722 0.75754 Alpha virt. eigenvalues -- 0.75999 0.77033 0.77349 0.77723 0.78464 Alpha virt. eigenvalues -- 0.78651 0.79092 0.79699 0.80047 0.80546 Alpha virt. eigenvalues -- 0.82061 0.82361 0.82668 0.83243 0.83426 Alpha virt. eigenvalues -- 0.84081 0.84545 0.85854 0.85971 0.86531 Alpha virt. eigenvalues -- 0.86862 0.87646 0.87959 0.88532 0.88922 Alpha virt. eigenvalues -- 0.89731 0.90194 0.90682 0.91296 0.92362 Alpha virt. eigenvalues -- 0.92832 0.93942 0.94291 0.95041 0.96218 Alpha virt. eigenvalues -- 0.96839 0.97925 0.98836 0.99377 1.00627 Alpha virt. eigenvalues -- 1.01369 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-0.000717 0.000080 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000013 -0.000007 0.017443 4 O 0.000000 0.000000 0.004206 0.008209 -0.000000 0.002698 5 H 0.000000 0.000000 -0.000150 0.000362 -0.000000 -0.000028 6 N 0.000000 -0.041416 -0.030024 0.000012 0.000000 -0.000000 7 N 0.000000 -0.047997 0.002983 -0.000047 -0.000000 -0.000007 8 N 0.000000 0.005421 -0.041320 0.000145 -0.000000 0.000024 9 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000958 10 N 0.887597 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C 0.000000 0.404276 0.005616 -0.000010 0.000000 -0.000000 12 C 0.000000 0.006066 0.391162 0.000687 -0.000000 -0.000005 13 C 0.000000 -0.000133 0.002010 -0.000735 0.000001 -0.001298 14 C 0.000000 0.000003 -0.000259 -0.009148 0.000012 -0.024015 15 C -0.000000 0.000003 0.000094 -0.042661 0.000507 -0.009032 16 C 0.000000 0.000005 0.000046 0.359856 0.005067 -0.000222 17 C 0.000000 0.000001 0.000000 -0.017228 -0.043390 0.000009 18 C -0.000000 0.000000 0.000000 0.006024 0.367443 -0.000015 19 C -0.000000 0.000000 0.000000 0.000081 -0.031145 0.000189 20 C 0.000000 -0.000000 -0.000004 0.003356 0.002740 0.000042 21 C -0.000000 -0.000000 0.000036 0.000595 0.000003 0.350063 22 C 0.000000 -0.000000 -0.000000 -0.000013 -0.000000 -0.027139 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 0.000427 25 C 0.001083 0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005103 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.041200 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.244999 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041247 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004690 -0.000000 -0.000000 0.000000 -0.000000 -0.000006 31 C 4.665123 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.509252 -0.000107 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000107 0.476116 0.000067 0.000000 -0.000001 34 H -0.000000 0.000000 0.000067 0.530116 -0.000131 -0.000026 35 H 0.000000 0.000000 0.000000 -0.000131 0.541394 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000026 0.000000 0.474355 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 -0.005255 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005429 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 -0.000090 -0.000001 -0.000000 0.000474 43 H 0.000000 0.000005 0.001004 -0.000008 -0.000000 0.000115 37 38 39 40 41 42 1 S -0.026750 0.000000 -0.000000 -0.000000 0.000094 -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 0.012093 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002873 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 -0.000175 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004612 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.029420 9 N 0.003803 0.000017 0.000001 -0.000003 0.016022 0.000002 10 N 0.000000 -0.000000 0.000535 0.000510 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000055 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 0.374052 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.029409 15 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.006062 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000058 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 0.001227 21 C -0.000077 0.000000 0.000000 -0.000000 -0.000037 -0.000759 22 C 0.002442 -0.000002 -0.000000 0.000000 -0.000315 0.000148 23 C 0.361013 0.004337 0.000005 0.000001 0.000579 0.000000 24 C -0.006549 -0.010198 -0.000164 -0.000158 -0.011387 0.000000 25 C -0.004653 -0.035043 0.002572 0.002755 -0.038906 0.000000 26 C 0.002309 0.373568 -0.027296 0.000475 0.004360 0.000000 27 C 0.000071 -0.029998 0.379790 0.003864 0.000433 -0.000000 28 C 0.000001 0.003296 -0.038407 -0.039395 0.003371 0.000000 29 C 0.000001 0.000503 0.003781 0.380460 -0.032249 0.000000 30 C -0.000171 0.004302 0.000540 -0.027459 0.377465 -0.000000 31 C 0.000000 -0.000197 -0.005255 -0.005429 -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 -0.000090 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 0.000474 37 H 0.442208 0.002406 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002406 0.528773 -0.004125 0.000014 -0.000129 0.000000 39 H -0.000002 -0.004125 0.510919 -0.000129 0.000014 0.000000 40 H 0.000000 0.000014 -0.000129 0.511823 -0.004001 0.000000 41 H -0.000008 -0.000129 0.000014 -0.004001 0.510578 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.487959 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.017132 43 1 S 0.000983 2 F -0.000000 3 F 0.000126 4 O -0.001412 5 H -0.000284 6 N 0.000110 7 N 0.002523 8 N -0.036523 9 N -0.000024 10 N 0.000000 11 C -0.000214 12 C -0.000899 13 C 0.386853 14 C -0.040412 15 C 0.005797 16 C 0.000009 17 C -0.000000 18 C 0.000000 19 C -0.000000 20 C 0.000016 21 C -0.002528 22 C 0.001066 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 0.001004 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 -0.017132 43 H 0.505395 Mulliken charges: 1 1 S 0.403678 2 F -0.296907 3 F -0.304970 4 O -0.564614 5 H 0.354885 6 N -0.511903 7 N -0.284571 8 N -0.299071 9 N -0.502083 10 N -0.525787 11 C 0.187911 12 C 0.283586 13 C -0.073188 14 C 0.149438 15 C -0.015505 16 C -0.231146 17 C 0.348385 18 C -0.223885 19 C -0.167530 20 C 0.312415 21 C -0.082081 22 C 0.051315 23 C -0.360764 24 C 0.291301 25 C 0.053786 26 C -0.152886 27 C -0.115432 28 C 0.047704 29 C -0.109909 30 C -0.135452 31 C 0.284907 32 H 0.164641 33 H 0.188583 34 H 0.161288 35 H 0.157426 36 H 0.210556 37 H 0.223957 38 H 0.162475 39 H 0.177222 40 H 0.176670 41 H 0.174207 42 H 0.195911 43 H 0.195436 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.403678 2 F -0.296907 3 F -0.304970 4 O -0.209729 6 N -0.511903 7 N -0.284571 8 N -0.299071 9 N -0.502083 10 N -0.525787 11 C 0.352552 12 C 0.472169 13 C 0.318159 14 C 0.149438 15 C -0.015505 16 C -0.069857 17 C 0.348385 18 C -0.066459 19 C -0.167530 20 C 0.312415 21 C 0.128475 22 C 0.051315 23 C -0.136808 24 C 0.291301 25 C 0.053786 26 C 0.009589 27 C 0.061790 28 C 0.047704 29 C 0.066760 30 C 0.038755 31 C 0.284907 Electronic spatial extent (au): = 101938.1297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1700 Y= -8.4802 Z= 5.0546 Tot= 9.8738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.0452 YY= -301.3066 ZZ= -195.4220 XY= -8.7424 XZ= 35.7502 YZ= -41.9547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 43.5460 YY= -74.7153 ZZ= 31.1693 XY= -8.7424 XZ= 35.7502 YZ= -41.9547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1152.8193 YYY= -5465.8020 ZZZ= -5274.8767 XYY= -524.3393 XXY= -1395.7536 XXZ= -1159.5514 XZZ= 40.2802 YZZ= -2382.7299 YYZ= -2047.4213 XYZ= 183.6017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7805.3774 YYYY= -78758.3440 ZZZZ= -111163.9961 XXXY= -8336.7126 XXXZ= -5441.6943 YYYX= -10112.0700 YYYZ= -37704.6153 ZZZX= -1163.2069 ZZZY= -52361.0183 XXYY= -12350.3961 XXZZ= -12515.9019 YYZZ= -36032.0469 XXYZ= -9052.7588 YYXZ= -990.8049 ZZXY= -128.6517 N-N= 2.800969924459D+03 E-N=-9.706906215006D+03 KE= 1.741024606639D+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 -0.001280032 0.001499947 0.004131080 2 9 -0.001538415 -0.002405532 -0.002532996 3 9 0.002654944 0.002341250 0.002359915 4 8 -0.002827530 0.001862947 -0.000052404 5 1 0.002863431 -0.000785665 -0.000311528 6 7 0.000309990 0.001335736 -0.002098919 7 7 0.000013453 -0.001729890 -0.000244673 8 7 -0.000421590 -0.001931945 -0.001529069 9 7 -0.000452595 0.000305012 0.002098992 10 7 -0.000236059 0.000356961 0.000840225 11 6 0.000789461 0.001506241 -0.003172024 12 6 -0.001204129 0.000307390 0.005178174 13 6 0.000901304 0.000635788 0.003515089 14 6 -0.001577332 -0.004241798 -0.001222194 15 6 0.002200746 0.000625064 0.002251311 16 6 0.000567712 -0.001292307 -0.001438679 17 6 0.000848769 0.003016821 0.002822900 18 6 -0.001030725 -0.005296607 -0.000049685 19 6 0.002604264 0.011726415 0.002073315 20 6 -0.005767946 -0.007593337 -0.005620587 21 6 0.000094545 0.000190839 0.001497816 22 6 0.000411303 -0.002843654 -0.001705759 23 6 0.001648595 -0.003032170 -0.005065766 24 6 0.000039076 0.004687792 -0.000710044 25 6 -0.000288382 0.000316358 0.000646946 26 6 0.000353544 -0.001809401 -0.000354806 27 6 -0.000254324 -0.000729537 0.001458785 28 6 0.000325222 -0.000626971 -0.001063429 29 6 -0.000243987 0.002101059 0.000127745 30 6 0.000023803 0.000388335 -0.000203310 31 6 0.000386580 -0.000475334 -0.001407535 32 1 0.000045300 0.000056084 -0.000007795 33 1 0.000104859 0.000582255 0.000246442 34 1 -0.000380103 0.000204021 0.000903993 35 1 0.000155496 -0.000004315 -0.000440476 36 1 0.000331722 0.000144193 -0.000045877 37 1 0.000255850 -0.000054737 -0.000364107 38 1 -0.000257213 0.000625088 0.000405374 39 1 0.000171352 -0.000125781 -0.000711965 40 1 0.000161093 -0.000322825 -0.000495185 41 1 -0.000250837 0.000249404 0.000700131 42 1 0.000060205 -0.000504188 0.000311521 43 1 -0.000311418 0.000740992 -0.000720944 ------------------------------------------------------------------- Cartesian Forces: Max 0.011726415 RMS 0.002155057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007044178 RMS 0.001144859 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=-1.14158692D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03616906 RMS(Int)= 0.00057086 Iteration 2 RMS(Cart)= 0.00089740 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36215 -0.00155 0.00000 -0.00560 -0.00560 3.35656 R2 3.21325 -0.00467 0.00000 -0.01313 -0.01313 3.20012 R3 2.53268 0.00374 0.00000 0.00652 0.00652 2.53921 R4 2.56648 0.00425 0.00000 0.00795 0.00795 2.57442 R5 1.83319 -0.00269 0.00000 -0.00503 -0.00503 1.82815 R6 2.67100 -0.00104 0.00000 -0.00239 -0.00239 2.66861 R7 2.56896 0.00018 0.00000 0.00069 0.00069 2.56965 R8 2.48814 0.00398 0.00000 0.00646 0.00646 2.49460 R9 2.55593 0.00114 0.00000 0.00176 0.00176 2.55769 R10 2.49439 0.00043 0.00000 0.00076 0.00076 2.49516 R11 2.55234 -0.00269 0.00000 -0.00514 -0.00514 2.54720 R12 2.71914 0.00142 0.00000 0.00357 0.00357 2.72271 R13 2.52694 0.00115 0.00000 0.00205 0.00206 2.52900 R14 2.54292 -0.00234 0.00000 -0.00409 -0.00409 2.53883 R15 2.19652 0.00094 0.00000 0.00075 0.00075 2.19726 R16 2.04435 0.00004 0.00000 0.00011 0.00011 2.04446 R17 2.04267 -0.00038 0.00000 -0.00105 -0.00105 2.04161 R18 2.92456 0.00010 0.00000 0.00036 0.00036 2.92492 R19 2.05777 -0.00043 0.00000 -0.00122 -0.00122 2.05655 R20 2.06832 -0.00104 0.00000 -0.00302 -0.00302 2.06530 R21 2.96934 0.00027 0.00000 0.00102 0.00102 2.97036 R22 2.78820 -0.00013 0.00000 -0.00036 -0.00036 2.78784 R23 2.64325 -0.00062 0.00000 -0.00160 -0.00162 2.64164 R24 2.63842 0.00068 0.00000 0.00153 0.00153 2.63995 R25 2.62351 -0.00024 0.00000 -0.00079 -0.00081 2.62270 R26 2.04821 -0.00025 0.00000 -0.00070 -0.00070 2.04750 R27 2.64528 0.00054 0.00000 0.00113 0.00113 2.64641 R28 2.58918 0.00464 0.00000 0.00932 0.00934 2.59852 R29 2.05761 0.00015 0.00000 0.00042 0.00042 2.05804 R30 2.57496 0.00176 0.00000 0.00362 0.00363 2.57859 R31 2.62193 -0.00176 0.00000 -0.00367 -0.00367 2.61825 R32 2.05004 0.00014 0.00000 0.00039 0.00039 2.05043 R33 2.63468 0.00329 0.00000 0.00703 0.00702 2.64171 R34 2.04412 -0.00020 0.00000 -0.00055 -0.00055 2.04356 R35 2.78136 -0.00004 0.00000 -0.00011 -0.00011 2.78125 R36 2.64824 0.00051 0.00000 0.00113 0.00113 2.64936 R37 2.64912 0.00083 0.00000 0.00180 0.00180 2.65092 R38 2.61902 -0.00039 0.00000 -0.00080 -0.00080 2.61822 R39 2.05199 -0.00070 0.00000 -0.00197 -0.00197 2.05002 R40 2.64863 0.00058 0.00000 0.00129 0.00129 2.64993 R41 2.05082 -0.00049 0.00000 -0.00137 -0.00137 2.04944 R42 2.64891 0.00054 0.00000 0.00118 0.00118 2.65009 R43 2.70280 -0.00059 0.00000 -0.00144 -0.00144 2.70136 R44 2.61872 -0.00075 0.00000 -0.00157 -0.00157 2.61714 R45 2.05103 -0.00041 0.00000 -0.00115 -0.00115 2.04989 R46 2.04980 -0.00041 0.00000 -0.00117 -0.00117 2.04863 A1 1.55201 -0.00005 0.00000 -0.00075 -0.00077 1.55124 A2 1.88766 0.00232 0.00000 0.01440 0.01440 1.90206 A3 1.78530 0.00101 0.00000 0.00583 0.00583 1.79114 A4 1.78219 0.00198 0.00000 0.00737 0.00737 1.78957 A5 1.91404 -0.00014 0.00000 -0.00142 -0.00142 1.91262 A6 2.10557 0.00134 0.00000 0.00581 0.00581 2.11138 A7 2.26280 -0.00120 0.00000 -0.00430 -0.00430 2.25850 A8 1.96190 -0.00133 0.00000 -0.00488 -0.00488 1.95702 A9 2.01567 -0.00230 0.00000 -0.00936 -0.00936 2.00631 A10 2.14806 0.00119 0.00000 0.00495 0.00495 2.15301 A11 2.11943 0.00111 0.00000 0.00442 0.00442 2.12385 A12 1.92754 -0.00055 0.00000 -0.00242 -0.00242 1.92512 A13 2.21295 0.00078 0.00000 0.00432 0.00432 2.21727 A14 2.14270 -0.00023 0.00000 -0.00190 -0.00190 2.14080 A15 1.96869 -0.00146 0.00000 -0.00656 -0.00656 1.96214 A16 1.87358 0.00066 0.00000 0.00436 0.00436 1.87794 A17 1.91111 0.00023 0.00000 -0.00076 -0.00076 1.91035 A18 1.91851 0.00035 0.00000 0.00224 0.00224 1.92076 A19 1.87915 0.00060 0.00000 0.00250 0.00249 1.88165 A20 1.91263 -0.00037 0.00000 -0.00181 -0.00181 1.91082 A21 1.83454 -0.00004 0.00000 0.00083 0.00086 1.83540 A22 1.94173 0.00013 0.00000 0.00611 0.00610 1.94783 A23 1.95143 0.00089 0.00000 0.00914 0.00914 1.96057 A24 1.92831 0.00026 0.00000 -0.00202 -0.00207 1.92624 A25 1.95608 -0.00119 0.00000 -0.01173 -0.01175 1.94433 A26 1.85374 -0.00005 0.00000 -0.00227 -0.00235 1.85139 A27 2.09089 -0.00050 0.00000 -0.00163 -0.00163 2.08926 A28 2.11717 0.00113 0.00000 0.00484 0.00484 2.12201 A29 2.07333 -0.00062 0.00000 -0.00314 -0.00315 2.07018 A30 2.08784 -0.00083 0.00000 -0.00503 -0.00509 2.08275 A31 2.12868 -0.00002 0.00000 0.00034 0.00030 2.12898 A32 2.06364 0.00088 0.00000 0.00597 0.00594 2.06958 A33 2.07147 -0.00120 0.00000 -0.00395 -0.00400 2.06748 A34 2.09116 0.00018 0.00000 0.00151 0.00147 2.09263 A35 2.11837 0.00104 0.00000 0.00349 0.00345 2.12182 A36 2.03853 0.00258 0.00000 0.01200 0.01199 2.05053 A37 2.08352 -0.00138 0.00000 -0.00606 -0.00612 2.07740 A38 2.15815 -0.00116 0.00000 -0.00467 -0.00474 2.15342 A39 2.15683 -0.00704 0.00000 -0.02700 -0.02693 2.12990 A40 2.07714 -0.00212 0.00000 -0.00859 -0.00860 2.06853 A41 2.11906 -0.00277 0.00000 -0.01117 -0.01119 2.10787 A42 2.08591 0.00489 0.00000 0.01990 0.01993 2.10584 A43 2.23282 0.00032 0.00000 0.00150 0.00148 2.23430 A44 2.04609 -0.00032 0.00000 -0.00165 -0.00167 2.04442 A45 2.00416 -0.00000 0.00000 0.00031 0.00029 2.00445 A46 1.96393 0.00108 0.00000 0.00429 0.00428 1.96821 A47 2.18896 0.00022 0.00000 0.00073 0.00072 2.18968 A48 2.12930 -0.00131 0.00000 -0.00539 -0.00540 2.12390 A49 1.94528 0.00064 0.00000 0.00261 0.00259 1.94787 A50 2.10203 -0.00070 0.00000 -0.00370 -0.00369 2.09834 A51 2.23580 0.00006 0.00000 0.00104 0.00104 2.23685 A52 2.00157 -0.00034 0.00000 -0.00121 -0.00122 2.00034 A53 2.08922 0.00095 0.00000 0.00373 0.00373 2.09295 A54 2.19232 -0.00061 0.00000 -0.00246 -0.00246 2.18986 A55 2.12703 -0.00116 0.00000 -0.00471 -0.00471 2.12232 A56 2.08094 0.00032 0.00000 0.00119 0.00119 2.08213 A57 2.07522 0.00084 0.00000 0.00351 0.00351 2.07873 A58 2.10845 -0.00056 0.00000 -0.00228 -0.00228 2.10617 A59 2.10348 0.00064 0.00000 0.00341 0.00341 2.10689 A60 2.07123 -0.00009 0.00000 -0.00112 -0.00112 2.07010 A61 2.09237 -0.00059 0.00000 -0.00238 -0.00238 2.08999 A62 2.10196 -0.00028 0.00000 -0.00237 -0.00237 2.09958 A63 2.08886 0.00087 0.00000 0.00475 0.00475 2.09361 A64 2.08964 0.00135 0.00000 0.00559 0.00559 2.09523 A65 2.09481 -0.00051 0.00000 -0.00213 -0.00213 2.09268 A66 2.09873 -0.00084 0.00000 -0.00345 -0.00346 2.09527 A67 2.09374 -0.00094 0.00000 -0.00409 -0.00409 2.08965 A68 2.08823 0.00094 0.00000 0.00496 0.00496 2.09319 A69 2.10121 0.00000 0.00000 -0.00086 -0.00086 2.10035 A70 2.10695 -0.00011 0.00000 -0.00035 -0.00035 2.10660 A71 2.07305 0.00073 0.00000 0.00439 0.00439 2.07744 A72 2.10319 -0.00063 0.00000 -0.00405 -0.00405 2.09914 A73 3.13997 0.00008 0.00000 0.00423 0.00423 3.14420 A74 3.14125 0.00001 0.00000 0.00035 0.00035 3.14160 D1 -0.00381 -0.00011 0.00000 -0.00783 -0.00783 -0.01164 D2 3.09026 -0.00031 0.00000 -0.01650 -0.01654 3.07372 D3 -0.00398 0.00016 0.00000 0.01000 0.00998 0.00600 D4 3.12623 0.00011 0.00000 0.00549 0.00549 3.13171 D5 -2.91536 -0.00030 0.00000 0.00543 0.00543 -2.90992 D6 -0.82793 0.00006 0.00000 0.00676 0.00674 -0.82119 D7 1.24156 0.00067 0.00000 0.01400 0.01402 1.25558 D8 0.00326 -0.00007 0.00000 -0.00256 -0.00255 0.00072 D9 3.13743 -0.00005 0.00000 -0.00168 -0.00168 3.13576 D10 -0.00592 0.00004 0.00000 0.00156 0.00157 -0.00435 D11 3.13374 0.00014 0.00000 0.00516 0.00517 3.13892 D12 -0.00440 -0.00004 0.00000 -0.00124 -0.00125 -0.00565 D13 -3.10779 -0.00005 0.00000 -0.00357 -0.00358 -3.11137 D14 0.00069 0.00007 0.00000 0.00239 0.00238 0.00307 D15 -3.13361 0.00004 0.00000 0.00152 0.00152 -3.13209 D16 0.00688 -0.00001 0.00000 -0.00028 -0.00028 0.00660 D17 -3.13288 -0.00010 0.00000 -0.00371 -0.00370 -3.13658 D18 3.10578 0.00007 0.00000 0.00262 0.00261 3.10839 D19 -0.03398 -0.00002 0.00000 -0.00082 -0.00082 -0.03479 D20 1.78485 0.00002 0.00000 0.00126 0.00126 1.78611 D21 -0.33109 0.00003 0.00000 -0.00043 -0.00043 -0.33153 D22 -2.40616 -0.00002 0.00000 -0.00036 -0.00036 -2.40652 D23 -1.31001 -0.00003 0.00000 -0.00172 -0.00173 -1.31174 D24 2.85723 -0.00002 0.00000 -0.00342 -0.00341 2.85381 D25 0.78216 -0.00007 0.00000 -0.00334 -0.00334 0.77881 D26 0.01084 0.00003 0.00000 0.00332 0.00330 0.01414 D27 -3.08508 0.00018 0.00000 0.01148 0.01145 -3.07362 D28 -0.01428 0.00011 0.00000 0.00462 0.00461 -0.00967 D29 3.14008 0.00005 0.00000 0.00018 0.00016 3.14023 D30 1.14233 -0.00016 0.00000 -0.00518 -0.00519 1.13714 D31 -0.95401 -0.00044 0.00000 -0.01188 -0.01187 -0.96588 D32 -3.01762 0.00022 0.00000 -0.00016 -0.00017 -3.01778 D33 -3.05064 -0.00005 0.00000 -0.00242 -0.00243 -3.05306 D34 1.13621 -0.00032 0.00000 -0.00912 -0.00911 1.12710 D35 -0.92740 0.00034 0.00000 0.00260 0.00259 -0.92481 D36 -0.96816 0.00006 0.00000 -0.00185 -0.00185 -0.97000 D37 -3.06450 -0.00021 0.00000 -0.00854 -0.00853 -3.07303 D38 1.15508 0.00045 0.00000 0.00317 0.00317 1.15825 D39 -0.06835 0.00053 0.00000 0.06626 0.06626 -0.00209 D40 3.13839 0.00052 0.00000 0.06524 0.06524 -3.07956 D41 1.96239 0.00073 0.00000 0.06976 0.06977 2.03216 D42 -1.11406 0.00072 0.00000 0.06874 0.06874 -1.04532 D43 -2.19563 -0.00060 0.00000 0.05298 0.05298 -2.14265 D44 1.01111 -0.00061 0.00000 0.05196 0.05195 1.06306 D45 0.11940 -0.00016 0.00000 0.00542 0.00540 0.12480 D46 -3.00547 -0.00036 0.00000 -0.00697 -0.00698 -3.01245 D47 -1.93535 0.00009 0.00000 0.00606 0.00608 -1.92926 D48 1.22297 -0.00012 0.00000 -0.00633 -0.00630 1.21667 D49 2.24049 0.00050 0.00000 0.01680 0.01678 2.25727 D50 -0.88438 0.00029 0.00000 0.00441 0.00440 -0.87998 D51 -3.10331 -0.00010 0.00000 -0.00595 -0.00595 -3.10926 D52 -0.04668 0.00032 0.00000 0.01232 0.01231 -0.03436 D53 -0.02523 -0.00003 0.00000 -0.00466 -0.00466 -0.02989 D54 3.03141 0.00040 0.00000 0.01361 0.01360 3.04501 D55 0.06554 -0.00001 0.00000 -0.00106 -0.00107 0.06447 D56 -3.12508 0.00010 0.00000 0.00190 0.00188 -3.12320 D57 -3.01155 -0.00002 0.00000 -0.00212 -0.00214 -3.01369 D58 0.08102 0.00008 0.00000 0.00084 0.00082 0.08183 D59 -3.13714 -0.00025 0.00000 -0.01096 -0.01091 3.13513 D60 -0.06654 0.00020 0.00000 0.00621 0.00623 -0.06031 D61 0.08625 -0.00062 0.00000 -0.02830 -0.02830 0.05795 D62 -3.12633 -0.00017 0.00000 -0.01113 -0.01116 -3.13749 D63 -3.11421 0.00042 0.00000 0.01550 0.01553 -3.09868 D64 0.10723 -0.00003 0.00000 -0.00136 -0.00134 0.10589 D65 0.09916 0.00002 0.00000 -0.00165 -0.00163 0.09752 D66 -2.96259 -0.00043 0.00000 -0.01850 -0.01850 -2.98109 D67 -0.04212 -0.00008 0.00000 -0.00293 -0.00292 -0.04504 D68 3.01588 0.00039 0.00000 0.01470 0.01472 3.03060 D69 3.04383 0.00022 0.00000 0.00659 0.00656 3.05039 D70 -0.04752 0.00008 0.00000 0.00345 0.00344 -0.04408 D71 0.07647 0.00006 0.00000 0.00203 0.00202 0.07848 D72 -3.11690 -0.00009 0.00000 -0.00716 -0.00716 -3.12405 D73 -3.08151 0.00026 0.00000 0.01414 0.01414 -3.06737 D74 0.00831 0.00011 0.00000 0.00496 0.00497 0.01328 D75 0.01123 -0.00017 0.00000 -0.01062 -0.01063 0.00060 D76 3.13918 -0.00009 0.00000 -0.00582 -0.00583 3.13335 D77 -3.11789 -0.00011 0.00000 -0.00565 -0.00565 -3.12353 D78 0.01007 -0.00003 0.00000 -0.00085 -0.00086 0.00921 D79 -3.04736 0.00001 0.00000 0.00013 0.00013 -3.04723 D80 0.09332 0.00001 0.00000 0.00025 0.00025 0.09357 D81 0.10850 -0.00007 0.00000 -0.00486 -0.00486 0.10364 D82 -3.03401 -0.00006 0.00000 -0.00474 -0.00474 -3.03874 D83 -3.13789 -0.00001 0.00000 -0.00065 -0.00065 -3.13855 D84 0.01312 -0.00005 0.00000 -0.00211 -0.00211 0.01101 D85 0.00460 -0.00002 0.00000 -0.00077 -0.00077 0.00383 D86 -3.12757 -0.00005 0.00000 -0.00223 -0.00223 -3.12980 D87 3.13805 0.00002 0.00000 0.00107 0.00107 3.13912 D88 -0.00296 0.00003 0.00000 0.00131 0.00131 -0.00164 D89 -0.00442 0.00003 0.00000 0.00118 0.00118 -0.00324 D90 3.13775 0.00003 0.00000 0.00143 0.00143 3.13918 D91 -0.00150 -0.00000 0.00000 -0.00014 -0.00014 -0.00164 D92 -3.13986 -0.00001 0.00000 -0.00054 -0.00054 -3.14039 D93 3.13085 0.00003 0.00000 0.00131 0.00131 3.13215 D94 -0.00751 0.00002 0.00000 0.00091 0.00091 -0.00660 D95 -0.00185 0.00001 0.00000 0.00067 0.00067 -0.00119 D96 3.14148 0.00000 0.00000 0.00007 0.00007 3.14155 D97 3.13653 0.00002 0.00000 0.00105 0.00105 3.13758 D98 -0.00332 0.00001 0.00000 0.00044 0.00044 -0.00288 D99 0.00203 -0.00001 0.00000 -0.00026 -0.00026 0.00177 D100 -3.14030 -0.00001 0.00000 -0.00057 -0.00057 -3.14087 D101 -3.14131 0.00001 0.00000 0.00035 0.00035 -3.14096 D102 -0.00045 0.00000 0.00000 0.00003 0.00003 -0.00042 D103 0.00114 -0.00002 0.00000 -0.00068 -0.00068 0.00046 D104 -3.14105 -0.00002 0.00000 -0.00092 -0.00092 3.14121 D105 -3.13971 -0.00001 0.00000 -0.00036 -0.00036 -3.14007 D106 0.00129 -0.00001 0.00000 -0.00061 -0.00061 0.00068 Item Value Threshold Converged? Maximum Force 0.007044 0.000002 NO RMS Force 0.001145 0.000001 NO Maximum Displacement 0.190586 0.000006 NO RMS Displacement 0.036391 0.000004 NO Predicted change in Energy=-5.889467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187277 5.337060 7.727460 2 9 0 -0.380520 7.438114 1.479714 3 9 0 3.039358 10.160178 4.730343 4 8 0 2.700985 5.923592 5.027255 5 1 0 1.750751 5.744376 4.998436 6 7 0 5.170880 6.093952 1.628750 7 7 0 4.928499 8.148240 2.538982 8 7 0 4.746516 7.189245 3.476584 9 7 0 1.863928 7.711841 8.748160 10 7 0 -0.097470 9.164983 15.949084 11 6 0 5.181771 7.442218 1.452342 12 6 0 4.890335 5.973266 2.913022 13 6 0 4.404626 7.533906 4.833130 14 6 0 2.902459 7.317022 5.136686 15 6 0 2.016593 8.112196 4.110216 16 6 0 1.170773 7.417139 3.240968 17 6 0 0.420973 8.124453 2.311612 18 6 0 0.436291 9.524159 2.269593 19 6 0 1.312410 10.174666 3.106307 20 6 0 2.105835 9.501039 3.988721 21 6 0 2.543130 7.832250 6.471534 22 6 0 2.187043 7.108556 7.598092 23 6 0 1.763082 5.489410 9.359806 24 6 0 1.632790 6.829780 9.734827 25 6 0 1.264938 7.309258 11.076806 26 6 0 1.125097 6.428707 12.158763 27 6 0 0.774520 6.900575 13.413376 28 6 0 0.558863 8.272807 13.605383 29 6 0 0.699353 9.162823 12.530779 30 6 0 1.049458 8.680338 11.280710 31 6 0 0.196975 8.763240 14.898430 32 1 0 5.386861 7.916160 0.501668 33 1 0 4.783746 5.055143 3.472398 34 1 0 1.125682 6.334669 3.227515 35 1 0 -0.277153 10.041448 1.629692 36 1 0 2.549697 8.909079 6.604626 37 1 0 1.613323 4.607826 9.967935 38 1 0 1.296197 5.364862 12.033070 39 1 0 0.669109 6.214081 14.246319 40 1 0 0.532732 10.224039 12.681597 41 1 0 1.160122 9.360425 10.443763 42 1 0 4.668624 8.578897 4.983628 43 1 0 4.978539 6.909986 5.522912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074060 0.000000 3 F 5.742056 5.447181 0.000000 4 O 2.810520 4.937053 4.260436 0.000000 5 H 2.793569 4.448873 4.607785 0.967416 0.000000 6 N 6.831473 5.713758 5.540529 4.204669 4.813966 7 N 6.506714 5.460037 3.524033 4.012777 4.682473 8 N 5.296247 5.507805 3.648664 2.861932 3.657634 9 N 2.604990 7.612016 4.849623 4.212320 4.236055 10 N 9.352442 14.574802 11.691460 11.731339 11.620377 11 C 7.264694 5.562359 4.766816 4.608744 5.218175 12 C 5.557885 5.655269 4.925343 3.043961 3.776020 13 C 4.256749 5.843988 2.961726 2.352273 3.205120 14 C 3.338240 4.915898 2.875306 1.412167 1.954165 15 C 4.562342 3.622165 2.371674 2.469684 2.542868 16 C 5.048625 2.347118 3.637871 2.786226 2.494636 17 C 6.341986 1.343691 4.104921 4.173363 3.827806 18 C 7.098314 2.375431 3.638100 5.069282 4.843671 19 C 6.747064 3.605626 2.370664 4.867218 4.837331 20 C 5.596742 4.090567 1.362326 3.772385 3.906166 21 C 2.816018 5.798391 2.949107 2.398716 2.675276 22 C 1.776213 6.643458 4.273501 2.877061 2.968088 23 C 1.693430 8.395732 6.699020 4.454119 4.368833 24 C 2.562264 8.518825 6.173722 4.911564 4.860598 25 C 3.994796 9.737983 7.180104 6.370194 6.295351 26 C 4.685763 10.831799 8.530515 7.320996 7.220113 27 C 6.063836 12.001473 9.547228 8.659838 8.549914 28 C 6.769071 12.190611 9.406452 9.148321 9.049480 29 C 6.318406 11.236849 8.204702 8.414394 8.338310 30 C 5.009764 9.982359 7.004066 7.030853 6.969839 31 C 8.192853 13.496348 10.649909 10.572312 10.466023 32 H 8.312710 5.869223 5.331799 5.627183 6.177286 33 H 4.992662 6.026523 5.539557 2.740379 3.464519 34 H 4.729874 2.557546 4.533780 2.426855 1.968583 35 H 8.086251 2.609699 4.541737 6.113058 5.824574 36 H 3.761838 6.083965 2.306068 3.379959 3.637789 37 H 2.425064 9.167106 7.764957 5.227291 5.099662 38 H 4.396940 10.884993 8.908618 7.167081 7.059513 39 H 6.750521 12.868030 10.570883 9.444790 9.322763 40 H 7.152871 11.579188 8.337247 9.043457 8.976743 41 H 4.961937 9.296399 6.067479 6.597321 6.563249 42 H 4.918861 6.250812 2.284537 3.305170 4.068010 43 H 3.889122 6.733935 3.866825 2.530989 3.471648 6 7 8 9 10 6 N 0.000000 7 N 2.259949 0.000000 8 N 2.189575 1.353472 0.000000 9 N 8.014955 6.938006 6.030915 0.000000 10 N 15.564662 14.357052 13.525198 7.603420 0.000000 11 C 1.359801 1.320379 2.085905 8.019336 15.523976 12 C 1.320085 2.207233 1.347921 6.799311 14.317966 13 C 3.595645 2.432070 1.440798 4.670575 12.103458 14 C 4.352844 3.397620 2.484514 3.778515 11.372004 15 C 4.492272 3.308968 2.950560 4.657694 12.072134 16 C 4.511201 3.892017 3.590737 5.558460 12.890291 17 C 5.210648 4.513320 4.576253 6.609199 13.686932 18 C 5.881610 4.705917 5.048435 6.877098 13.694611 19 C 5.807167 4.183821 4.565406 6.180629 12.959326 20 C 5.154823 3.449527 3.546812 5.090385 12.166256 21 C 5.777482 4.610292 3.773339 2.378832 9.928389 22 C 6.750240 5.847316 4.852240 1.338288 8.898706 23 C 8.470406 7.975768 6.811946 2.307267 7.771105 24 C 8.875134 8.023729 6.999294 1.343491 6.860317 25 C 10.295587 9.328451 8.360572 2.437920 5.388781 26 C 11.285460 10.486317 9.437867 3.718134 4.832019 27 C 12.603810 11.707461 10.705135 4.858930 3.509661 28 C 13.017597 11.898506 11.013769 5.060680 2.592236 29 C 12.176484 10.897296 10.112022 4.215422 3.509948 30 C 10.809063 9.578513 8.763332 2.831105 4.831566 31 C 14.420445 13.248453 12.394933 6.458327 1.162741 32 H 2.153463 2.101096 3.128669 8.969807 16.439589 33 H 2.151287 3.234110 2.134430 6.589161 14.013734 34 H 4.356331 4.269020 3.728642 5.737519 13.089885 35 H 6.727837 5.613364 6.064926 7.789986 14.347315 36 H 6.289268 4.771482 4.191479 2.549195 9.715547 37 H 9.187317 8.872106 7.656257 3.344483 7.711591 38 H 11.126303 10.539379 9.404601 4.076918 5.631909 39 H 13.397143 12.607344 11.556963 5.822425 3.492116 40 H 12.678149 11.247415 10.568738 4.853364 3.492166 41 H 10.220591 8.840567 8.131288 2.467436 5.650512 42 H 4.205047 2.495855 2.051434 4.773867 11.970813 43 H 3.983391 3.231039 2.078287 4.554778 11.813380 11 12 13 14 15 11 C 0.000000 12 C 2.091971 0.000000 13 C 3.470171 2.521572 0.000000 14 C 4.334204 3.271393 1.547802 0.000000 15 C 4.187065 3.777127 2.561196 1.571845 0.000000 16 C 4.391801 4.003431 3.606442 2.569534 1.397894 17 C 4.885590 4.996449 4.751451 3.845875 2.404398 18 C 5.246137 5.732482 5.126452 4.378773 2.806936 19 C 5.017353 5.521836 4.417842 3.849262 2.399477 20 C 4.487019 4.621229 3.141191 2.592752 1.397001 21 C 5.683910 4.650613 2.497708 1.475261 2.435453 22 C 6.844703 5.526893 3.569819 2.571730 3.633404 23 C 8.833395 7.181563 5.625701 4.740579 5.873795 24 C 9.031606 7.608038 5.674989 4.795036 5.781708 25 C 10.391803 9.031929 6.992252 6.161701 7.052877 26 C 11.493967 9.993407 8.101955 7.297787 8.270914 27 C 12.758667 11.316239 9.338062 8.556001 9.463591 28 C 13.029104 11.763338 9.606679 8.838823 9.607755 29 C 12.074118 10.965348 8.696909 7.933049 8.587481 30 C 10.733396 9.596811 7.358176 6.560586 7.257694 31 C 14.401062 13.170482 10.978427 10.232441 10.959947 32 H 1.081879 3.136240 4.457854 5.292882 4.941533 33 H 3.152329 1.080376 2.852997 3.380117 4.172471 34 H 4.563963 3.795014 3.842869 2.786913 2.175427 35 H 6.048744 6.700745 6.202325 5.461815 3.890538 36 H 5.968713 5.265504 2.910337 2.194068 2.672322 37 H 9.658309 7.897787 6.536019 5.687055 6.837844 38 H 11.461453 9.821571 8.136720 7.345143 8.416557 39 H 13.621978 12.096296 10.212941 9.444033 10.399959 40 H 12.467889 11.510119 9.155698 8.425677 8.951553 41 H 10.034881 9.060872 6.733661 5.947798 6.511946 42 H 3.745042 3.335547 1.088278 2.176027 2.830888 43 H 4.110245 2.774302 1.092910 2.150572 3.494874 16 17 18 19 20 16 C 0.000000 17 C 1.387874 0.000000 18 C 2.433632 1.400420 0.000000 19 C 2.764444 2.372673 1.375077 0.000000 20 C 2.403355 2.747079 2.396521 1.364533 0.000000 21 C 3.534436 4.679090 4.995761 4.280926 3.023317 22 C 4.484702 5.665502 6.106813 5.508370 4.331066 23 C 6.442604 7.643411 8.265028 7.826939 6.712615 24 C 6.536716 7.632090 8.026270 7.431566 6.354301 25 C 7.837146 8.843384 9.119180 8.470045 7.466724 26 C 8.972522 10.016872 10.385180 9.798686 8.783546 27 C 10.193220 11.174616 11.453449 10.827957 9.867064 28 C 10.417663 11.295587 11.405307 10.696517 9.817427 29 C 9.464156 10.275557 10.270916 9.498438 8.663680 30 C 8.139278 9.008259 9.071287 8.314026 7.413677 31 C 11.775258 12.605008 12.654004 11.928557 11.099994 32 H 5.052542 5.289549 5.497214 5.337241 5.043462 33 H 4.322749 5.459109 6.349741 6.196266 5.215725 34 H 1.083492 2.130450 3.400841 3.846444 3.400887 35 H 3.402895 2.151108 1.089065 2.173672 3.396423 36 H 3.929569 4.855623 4.861823 3.920564 2.718528 37 H 7.303436 8.509268 9.209789 8.840939 7.741907 38 H 9.029321 10.143377 10.647285 10.140097 9.081577 39 H 11.082273 12.089182 12.427904 11.840605 10.866766 40 H 9.869714 10.580990 10.435946 9.607107 8.863605 41 H 7.460344 8.258683 8.207789 7.384066 6.525467 42 H 4.076948 5.038723 5.115872 4.163530 2.899668 43 H 4.468060 5.706031 6.168468 5.471619 4.161698 21 22 23 24 25 21 C 0.000000 22 C 1.385519 0.000000 23 C 3.799933 2.430023 0.000000 24 C 3.533094 2.224984 1.397931 0.000000 25 C 4.807892 3.604443 2.551094 1.471774 0.000000 26 C 6.027050 4.731770 3.020508 2.508800 1.401983 27 C 7.223931 5.987989 4.404552 3.778010 2.422208 28 C 7.417763 6.331982 5.217506 4.268120 2.796546 29 C 6.471815 5.546588 4.967953 3.759220 2.422732 30 C 5.106710 4.162485 3.792249 2.480846 1.402808 31 C 8.796805 7.745534 6.621708 5.697599 4.226041 32 H 6.613103 7.826256 9.873575 10.026190 11.366271 33 H 4.661276 5.289680 6.631332 7.231589 8.676984 34 H 3.843899 4.563696 6.223000 6.545793 7.910788 35 H 6.023120 7.091961 9.199906 8.925016 9.954439 36 H 1.085043 2.088151 4.461380 3.868121 4.920409 37 H 4.846265 3.492702 1.081407 2.234234 2.940867 38 H 6.210760 4.848001 2.716585 2.746124 2.167047 39 H 8.159517 6.877728 5.059639 4.654173 3.405913 40 H 6.951780 6.187488 5.913102 4.627588 3.406968 41 H 4.475113 3.771383 4.064884 2.670238 2.149190 42 H 2.699827 3.893015 6.094098 5.903354 7.093932 43 H 2.771583 3.483999 5.203744 5.379656 6.692980 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.411231 1.402282 0.000000 29 C 2.791960 2.429484 1.402369 0.000000 30 C 2.417962 2.791309 2.410574 1.384932 0.000000 31 C 3.717154 2.451217 1.429496 2.453125 3.717727 32 H 12.500520 13.748356 13.969398 12.970212 11.644088 33 H 9.524984 10.876698 11.440296 10.752189 9.383852 34 H 8.931743 10.207611 10.572502 9.732981 8.388201 35 H 11.219605 12.240355 12.134421 10.979947 9.836395 36 H 6.247413 7.317405 7.306083 6.213489 4.916178 37 H 2.890277 4.222719 5.270199 5.305799 4.315863 38 H 1.084823 2.129744 3.387030 3.876654 3.408710 39 H 2.147529 1.084518 2.159006 3.411608 3.875813 40 H 3.876699 3.411652 2.159020 1.084753 2.147674 41 H 3.396678 3.875326 3.397096 2.146390 1.084088 42 H 8.286282 9.436178 9.556070 8.547255 7.263739 43 H 7.688639 8.940542 9.312204 8.514512 7.191945 31 32 33 34 35 31 C 0.000000 32 H 15.327075 0.000000 33 H 12.858564 4.168261 0.000000 34 H 11.957036 5.299905 3.883115 0.000000 35 H 13.338592 6.153888 7.339721 4.273312 0.000000 36 H 8.622282 6.803050 5.445609 4.478871 5.832950 37 H 6.601764 10.714237 7.241800 6.975173 10.130372 38 H 4.579034 12.498635 9.249001 8.860440 11.514172 39 H 2.673270 14.631120 11.590977 11.028918 13.218299 40 H 2.676007 13.313134 11.384109 10.240041 11.083044 41 H 4.596558 10.899380 8.959131 7.825000 8.956416 42 H 10.878094 4.587270 3.835871 4.546749 6.152126 43 H 10.686358 5.137314 2.771822 4.521542 7.251587 36 37 38 39 40 36 H 0.000000 37 H 5.539804 0.000000 38 H 6.603086 2.222263 0.000000 39 H 8.318359 4.666494 2.452119 0.000000 40 H 6.536577 6.330362 4.961357 4.306590 0.000000 41 H 4.107749 4.797813 4.302202 4.959840 2.479384 42 H 2.688216 7.067361 8.449728 10.362718 8.892178 43 H 3.326523 6.031820 7.637356 9.754656 9.055105 41 42 43 41 H 0.000000 42 H 6.537083 0.000000 43 H 6.693261 1.781049 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3142612 0.0582504 0.0551583 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.8728817079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.041457 0.015634 -0.008733 Rot= 0.999999 -0.000197 -0.000101 0.001422 Ang= -0.16 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 4.00D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1713 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3230 1011. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54253235 A.U. after 13 cycles NFock= 13 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 -0.000069745 0.001407886 0.001667327 2 9 -0.001126925 -0.000785872 -0.000867375 3 9 0.001032918 0.001392475 0.002333551 4 8 -0.000081197 0.001946001 0.001053447 5 1 0.000640172 -0.000046781 0.000260599 6 7 0.000444380 -0.000990745 -0.000969950 7 7 0.000103332 0.001348059 0.000964267 8 7 0.000285798 0.000270753 -0.002492575 9 7 -0.000506745 -0.000822432 0.001894445 10 7 -0.000012328 -0.000098788 0.000073449 11 6 -0.000642510 -0.001407449 0.002002641 12 6 -0.000008893 0.000675468 0.000121235 13 6 0.000791764 0.000153791 0.001150098 14 6 -0.000811141 -0.002076661 -0.002245643 15 6 0.001880955 0.000148724 0.002051239 16 6 -0.000327107 -0.000089413 -0.000373179 17 6 0.001036612 0.002207347 0.000584081 18 6 -0.000424142 -0.004413025 -0.000023530 19 6 0.001344518 0.006274599 0.000596716 20 6 -0.003822012 -0.004920304 -0.002449590 21 6 -0.000114646 0.000215631 0.000158310 22 6 0.000177969 -0.001052220 -0.002092169 23 6 0.000062077 -0.001764627 -0.002393661 24 6 0.000311685 0.002930739 0.000184605 25 6 -0.000096658 -0.000010687 0.000265544 26 6 0.000131081 -0.000188185 -0.000512985 27 6 -0.000158912 0.000428687 0.000508029 28 6 0.000135642 -0.000592112 -0.000328550 29 6 -0.000151454 0.000281966 0.000422761 30 6 0.000217584 -0.000581248 -0.000454082 31 6 -0.000028485 0.000331142 0.000076386 32 1 -0.000092133 -0.000047425 0.000193648 33 1 0.000016575 -0.000003035 -0.000191980 34 1 -0.000474771 0.000193473 -0.000327605 35 1 -0.000073332 -0.000043642 -0.000154753 36 1 0.000316005 0.000411835 -0.000336300 37 1 0.000026489 -0.000023740 0.000054869 38 1 -0.000049007 0.000074045 0.000049437 39 1 0.000004264 0.000035854 -0.000036253 40 1 0.000016963 -0.000091294 -0.000016393 41 1 -0.000022332 0.000071985 0.000011517 42 1 0.000031035 -0.000560999 -0.000153038 43 1 0.000086657 -0.000189775 -0.000258588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006274599 RMS 0.001254609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647939 RMS 0.000673361 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= -5.42D-04 DEPred=-5.89D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0454D-01 5.3630D-01 Trust test= 9.20D-01 RLast= 1.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00418 0.01097 0.01138 0.01177 Eigenvalues --- 0.01333 0.01516 0.01538 0.01592 0.01688 Eigenvalues --- 0.01694 0.01700 0.01784 0.01820 0.01927 Eigenvalues --- 0.01987 0.02041 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 0.02429 0.02453 0.02477 Eigenvalues --- 0.02518 0.02568 0.04291 0.05454 0.05536 Eigenvalues --- 0.06648 0.07658 0.09421 0.12375 0.12900 Eigenvalues --- 0.15976 0.15984 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16575 0.17301 0.18637 0.22002 0.22023 Eigenvalues --- 0.22110 0.22971 0.23468 0.23570 0.23658 Eigenvalues --- 0.23811 0.24079 0.24564 0.24958 0.24965 Eigenvalues --- 0.24979 0.24982 0.24987 0.24999 0.24999 Eigenvalues --- 0.25000 0.25894 0.27330 0.27596 0.28484 Eigenvalues --- 0.34054 0.34355 0.34946 0.34962 0.35123 Eigenvalues --- 0.35297 0.35353 0.35368 0.35423 0.35453 Eigenvalues --- 0.35522 0.35531 0.35782 0.35796 0.35880 Eigenvalues --- 0.39644 0.40972 0.41588 0.42341 0.42451 Eigenvalues --- 0.42893 0.43881 0.44251 0.45355 0.45430 Eigenvalues --- 0.46317 0.46560 0.46617 0.46852 0.47557 Eigenvalues --- 0.48188 0.48718 0.51564 0.51724 0.52304 Eigenvalues --- 0.53447 0.53815 0.53941 0.55661 0.56874 Eigenvalues --- 0.59202 0.62655 1.26265 RFO step: Lambda=-1.84628072D-03 EMin= 2.29671935D-03 Quartic linear search produced a step of -0.05186. Iteration 1 RMS(Cart)= 0.09837407 RMS(Int)= 0.00528487 Iteration 2 RMS(Cart)= 0.00924015 RMS(Int)= 0.00007837 Iteration 3 RMS(Cart)= 0.00007316 RMS(Int)= 0.00006953 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35656 -0.00114 0.00029 -0.01395 -0.01366 3.34290 R2 3.20012 -0.00163 0.00068 -0.02785 -0.02718 3.17294 R3 2.53921 0.00161 -0.00034 0.01437 0.01403 2.55324 R4 2.57442 0.00265 -0.00041 0.01906 0.01865 2.59307 R5 1.82815 -0.00063 0.00026 -0.01008 -0.00982 1.81833 R6 2.66861 -0.00206 0.00012 -0.00900 -0.00887 2.65973 R7 2.56965 -0.00012 -0.00004 0.00102 0.00098 2.57064 R8 2.49460 -0.00060 -0.00034 0.01047 0.01013 2.50473 R9 2.55769 -0.00131 -0.00009 0.00065 0.00056 2.55826 R10 2.49516 0.00019 -0.00004 0.00165 0.00161 2.49677 R11 2.54720 0.00003 0.00027 -0.00904 -0.00877 2.53843 R12 2.72271 0.00041 -0.00019 0.00734 0.00715 2.72987 R13 2.52900 0.00140 -0.00011 0.00616 0.00606 2.53506 R14 2.53883 -0.00108 0.00021 -0.00913 -0.00891 2.52992 R15 2.19726 0.00004 -0.00004 0.00135 0.00131 2.19857 R16 2.04446 -0.00021 -0.00001 -0.00040 -0.00040 2.04405 R17 2.04161 -0.00010 0.00005 -0.00213 -0.00208 2.03954 R18 2.92492 0.00082 -0.00002 0.00359 0.00357 2.92849 R19 2.05655 -0.00055 0.00006 -0.00375 -0.00368 2.05286 R20 2.06530 -0.00001 0.00016 -0.00535 -0.00519 2.06011 R21 2.97036 -0.00038 -0.00005 0.00032 0.00026 2.97062 R22 2.78784 -0.00044 0.00002 -0.00188 -0.00186 2.78598 R23 2.64164 0.00057 0.00008 -0.00172 -0.00170 2.63993 R24 2.63995 -0.00048 -0.00008 0.00169 0.00168 2.64163 R25 2.62270 -0.00022 0.00004 -0.00206 -0.00215 2.62055 R26 2.04750 -0.00017 0.00004 -0.00172 -0.00168 2.04582 R27 2.64641 -0.00137 -0.00006 -0.00110 -0.00122 2.64520 R28 2.59852 0.00239 -0.00048 0.02135 0.02093 2.61945 R29 2.05804 0.00012 -0.00002 0.00108 0.00106 2.05910 R30 2.57859 0.00131 -0.00019 0.00908 0.00902 2.58762 R31 2.61825 -0.00068 0.00019 -0.00792 -0.00773 2.61052 R32 2.05043 0.00037 -0.00002 0.00174 0.00172 2.05216 R33 2.64171 0.00164 -0.00036 0.01592 0.01555 2.65726 R34 2.04356 0.00005 0.00003 -0.00084 -0.00082 2.04275 R35 2.78125 -0.00005 0.00001 -0.00035 -0.00034 2.78091 R36 2.64936 -0.00006 -0.00006 0.00186 0.00180 2.65117 R37 2.65092 -0.00037 -0.00009 0.00235 0.00225 2.65317 R38 2.61822 0.00043 0.00004 -0.00049 -0.00045 2.61777 R39 2.05002 -0.00009 0.00010 -0.00373 -0.00362 2.04639 R40 2.64993 -0.00035 -0.00007 0.00152 0.00145 2.65138 R41 2.04944 -0.00005 0.00007 -0.00257 -0.00250 2.04695 R42 2.65009 -0.00007 -0.00006 0.00192 0.00186 2.65195 R43 2.70136 0.00023 0.00007 -0.00198 -0.00191 2.69945 R44 2.61714 0.00035 0.00008 -0.00205 -0.00196 2.61518 R45 2.04989 -0.00009 0.00006 -0.00229 -0.00223 2.04765 R46 2.04863 0.00003 0.00006 -0.00196 -0.00190 2.04673 A1 1.55124 0.00051 0.00004 0.00040 0.00043 1.55167 A2 1.90206 0.00027 -0.00075 0.02690 0.02615 1.92821 A3 1.79114 -0.00145 -0.00030 0.00427 0.00396 1.79510 A4 1.78957 -0.00157 -0.00038 0.00626 0.00588 1.79545 A5 1.91262 0.00092 0.00007 0.00099 0.00106 1.91368 A6 2.11138 -0.00018 -0.00030 0.00965 0.00934 2.12072 A7 2.25850 -0.00074 0.00022 -0.01036 -0.01015 2.24835 A8 1.95702 0.00012 0.00025 -0.00773 -0.00745 1.94957 A9 2.00631 0.00174 0.00049 -0.00870 -0.00821 1.99810 A10 2.15301 -0.00082 -0.00026 0.00512 0.00486 2.15787 A11 2.12385 -0.00092 -0.00023 0.00356 0.00333 2.12718 A12 1.92512 0.00036 0.00013 -0.00281 -0.00269 1.92243 A13 2.21727 -0.00035 -0.00022 0.00580 0.00557 2.22284 A14 2.14080 -0.00001 0.00010 -0.00300 -0.00291 2.13789 A15 1.96214 -0.00009 0.00034 -0.01217 -0.01184 1.95030 A16 1.87794 -0.00000 -0.00023 0.00832 0.00813 1.88607 A17 1.91035 -0.00023 0.00004 -0.00515 -0.00512 1.90522 A18 1.92076 0.00021 -0.00012 0.00697 0.00686 1.92762 A19 1.88165 0.00009 -0.00013 0.00427 0.00408 1.88573 A20 1.91082 0.00001 0.00009 -0.00228 -0.00220 1.90862 A21 1.83540 -0.00097 -0.00004 -0.00164 -0.00171 1.83369 A22 1.94783 0.00076 -0.00032 0.01877 0.01845 1.96628 A23 1.96057 0.00034 -0.00047 0.01431 0.01385 1.97442 A24 1.92624 0.00135 0.00011 0.00656 0.00639 1.93263 A25 1.94433 0.00015 0.00061 -0.02250 -0.02191 1.92241 A26 1.85139 -0.00154 0.00012 -0.01505 -0.01503 1.83636 A27 2.08926 0.00130 0.00008 0.00287 0.00284 2.09209 A28 2.12201 -0.00044 -0.00025 0.00721 0.00684 2.12885 A29 2.07018 -0.00084 0.00016 -0.00858 -0.00850 2.06169 A30 2.08275 -0.00022 0.00026 -0.01072 -0.01071 2.07204 A31 2.12898 0.00070 -0.00002 0.00481 0.00479 2.13377 A32 2.06958 -0.00048 -0.00031 0.00736 0.00706 2.07664 A33 2.06748 -0.00025 0.00021 -0.00800 -0.00778 2.05970 A34 2.09263 -0.00033 -0.00008 0.00125 0.00119 2.09382 A35 2.12182 0.00058 -0.00018 0.00778 0.00738 2.12920 A36 2.05053 0.00152 -0.00062 0.02802 0.02740 2.07793 A37 2.07740 -0.00088 0.00032 -0.01538 -0.01514 2.06225 A38 2.15342 -0.00065 0.00025 -0.01152 -0.01135 2.14207 A39 2.12990 -0.00365 0.00140 -0.06129 -0.05953 2.07038 A40 2.06853 -0.00135 0.00045 -0.02039 -0.02028 2.04825 A41 2.10787 -0.00125 0.00058 -0.02451 -0.02427 2.08360 A42 2.10584 0.00264 -0.00103 0.04648 0.04546 2.15130 A43 2.23430 -0.00054 -0.00008 0.00010 -0.00001 2.23430 A44 2.04442 -0.00020 0.00009 -0.00467 -0.00461 2.03981 A45 2.00445 0.00074 -0.00002 0.00462 0.00458 2.00903 A46 1.96821 -0.00027 -0.00022 0.00660 0.00637 1.97458 A47 2.18968 -0.00045 -0.00004 -0.00063 -0.00070 2.18898 A48 2.12390 0.00072 0.00028 -0.00665 -0.00640 2.11750 A49 1.94787 0.00012 -0.00013 0.00484 0.00470 1.95257 A50 2.09834 -0.00003 0.00019 -0.00638 -0.00619 2.09215 A51 2.23685 -0.00008 -0.00005 0.00161 0.00156 2.23841 A52 2.00034 -0.00048 0.00006 -0.00409 -0.00402 1.99632 A53 2.09295 0.00059 -0.00019 0.00890 0.00870 2.10165 A54 2.18986 -0.00011 0.00013 -0.00480 -0.00467 2.18519 A55 2.12232 0.00010 0.00024 -0.00787 -0.00762 2.11470 A56 2.08213 -0.00015 -0.00006 0.00149 0.00143 2.08356 A57 2.07873 0.00005 -0.00018 0.00638 0.00619 2.08492 A58 2.10617 -0.00004 0.00012 -0.00416 -0.00404 2.10212 A59 2.10689 0.00007 -0.00018 0.00636 0.00619 2.11307 A60 2.07010 -0.00003 0.00006 -0.00218 -0.00213 2.06798 A61 2.08999 -0.00004 0.00012 -0.00432 -0.00420 2.08579 A62 2.09958 0.00002 0.00012 -0.00405 -0.00392 2.09566 A63 2.09361 0.00001 -0.00025 0.00837 0.00813 2.10174 A64 2.09523 0.00007 -0.00029 0.01010 0.00981 2.10504 A65 2.09268 0.00006 0.00011 -0.00352 -0.00341 2.08927 A66 2.09527 -0.00012 0.00018 -0.00658 -0.00640 2.08887 A67 2.08965 -0.00004 0.00021 -0.00737 -0.00715 2.08249 A68 2.09319 0.00002 -0.00026 0.00880 0.00855 2.10173 A69 2.10035 0.00001 0.00004 -0.00144 -0.00139 2.09896 A70 2.10660 0.00000 0.00002 -0.00062 -0.00060 2.10600 A71 2.07744 0.00007 -0.00023 0.00813 0.00790 2.08535 A72 2.09914 -0.00007 0.00021 -0.00752 -0.00730 2.09183 A73 3.14420 -0.00026 -0.00022 -0.00732 -0.00754 3.13666 A74 3.14160 -0.00002 -0.00002 -0.00040 -0.00041 3.14119 D1 -0.01164 0.00021 0.00041 -0.00019 0.00023 -0.01141 D2 3.07372 0.00022 0.00086 -0.01404 -0.01322 3.06050 D3 0.00600 -0.00024 -0.00052 0.00200 0.00148 0.00748 D4 3.13171 -0.00003 -0.00028 0.00631 0.00600 3.13771 D5 -2.90992 -0.00071 -0.00028 -0.00738 -0.00766 -2.91758 D6 -0.82119 0.00074 -0.00035 0.00959 0.00912 -0.81207 D7 1.25558 -0.00047 -0.00073 0.01304 0.01242 1.26801 D8 0.00072 0.00012 0.00013 0.00074 0.00088 0.00159 D9 3.13576 0.00003 0.00009 -0.00169 -0.00161 3.13415 D10 -0.00435 -0.00005 -0.00008 0.00077 0.00068 -0.00367 D11 3.13892 -0.00004 -0.00027 0.00713 0.00687 -3.13740 D12 -0.00565 0.00009 0.00006 0.00222 0.00230 -0.00335 D13 -3.11137 0.00005 0.00019 -0.00490 -0.00477 -3.11614 D14 0.00307 -0.00014 -0.00012 -0.00187 -0.00200 0.00107 D15 -3.13209 -0.00005 -0.00008 0.00051 0.00043 -3.13167 D16 0.00660 -0.00002 0.00001 -0.00199 -0.00198 0.00462 D17 -3.13658 -0.00003 0.00019 -0.00802 -0.00780 3.13880 D18 3.10839 0.00005 -0.00014 0.00648 0.00631 3.11470 D19 -0.03479 0.00003 0.00004 0.00046 0.00048 -0.03431 D20 1.78611 0.00016 -0.00007 0.00759 0.00749 1.79360 D21 -0.33153 -0.00005 0.00002 0.00085 0.00087 -0.33066 D22 -2.40652 0.00006 0.00002 0.00164 0.00169 -2.40483 D23 -1.31174 0.00007 0.00009 -0.00149 -0.00143 -1.31317 D24 2.85381 -0.00014 0.00018 -0.00823 -0.00805 2.84576 D25 0.77881 -0.00003 0.00017 -0.00744 -0.00724 0.77158 D26 0.01414 -0.00011 -0.00017 -0.00183 -0.00202 0.01213 D27 -3.07362 -0.00008 -0.00059 0.01123 0.01063 -3.06299 D28 -0.00967 -0.00008 -0.00024 0.00351 0.00326 -0.00641 D29 3.14023 0.00002 -0.00001 0.00233 0.00230 -3.14065 D30 1.13714 0.00025 0.00027 -0.00609 -0.00586 1.13129 D31 -0.96588 -0.00081 0.00062 -0.03100 -0.03039 -0.99627 D32 -3.01778 0.00014 0.00001 -0.00245 -0.00240 -3.02018 D33 -3.05306 0.00034 0.00013 0.00121 0.00128 -3.05178 D34 1.12710 -0.00072 0.00047 -0.02370 -0.02325 1.10384 D35 -0.92481 0.00023 -0.00013 0.00484 0.00474 -0.92007 D36 -0.97000 0.00053 0.00010 0.00500 0.00507 -0.96493 D37 -3.07303 -0.00053 0.00044 -0.01991 -0.01947 -3.09250 D38 1.15825 0.00042 -0.00016 0.00864 0.00853 1.16678 D39 -0.00209 -0.00077 -0.00344 -0.13893 -0.14241 -0.14449 D40 -3.07956 -0.00116 -0.00338 -0.16643 -0.16995 3.03367 D41 2.03216 -0.00066 -0.00362 -0.12534 -0.12884 1.90331 D42 -1.04532 -0.00104 -0.00356 -0.15285 -0.15639 -1.20171 D43 -2.14265 -0.00064 -0.00275 -0.15786 -0.16054 -2.30319 D44 1.06306 -0.00103 -0.00269 -0.18536 -0.18808 0.87498 D45 0.12480 -0.00055 -0.00028 -0.01162 -0.01194 0.11286 D46 -3.01245 -0.00049 0.00036 -0.02743 -0.02708 -3.03953 D47 -1.92926 0.00034 -0.00032 -0.00389 -0.00405 -1.93332 D48 1.21667 0.00040 0.00033 -0.01970 -0.01919 1.19748 D49 2.25727 -0.00043 -0.00087 0.01012 0.00909 2.26637 D50 -0.87998 -0.00037 -0.00023 -0.00569 -0.00605 -0.88602 D51 -3.10926 0.00003 0.00031 -0.01407 -0.01384 -3.12310 D52 -0.03436 -0.00006 -0.00064 0.01185 0.01116 -0.02320 D53 -0.02989 0.00041 0.00024 0.01318 0.01320 -0.01669 D54 3.04501 0.00032 -0.00071 0.03910 0.03820 3.08322 D55 0.06447 -0.00070 0.00006 -0.02706 -0.02712 0.03734 D56 -3.12320 0.00015 -0.00010 0.01125 0.01101 -3.11219 D57 -3.01369 -0.00116 0.00011 -0.05467 -0.05460 -3.06829 D58 0.08183 -0.00031 -0.00004 -0.01636 -0.01647 0.06536 D59 3.13513 0.00002 0.00057 -0.01926 -0.01872 3.11642 D60 -0.06031 -0.00009 -0.00032 0.00276 0.00231 -0.05800 D61 0.05795 0.00007 0.00147 -0.04423 -0.04283 0.01513 D62 -3.13749 -0.00005 0.00058 -0.02220 -0.02180 3.12390 D63 -3.09868 -0.00025 -0.00081 0.01127 0.01040 -3.08828 D64 0.10589 -0.00011 0.00007 -0.00750 -0.00744 0.09844 D65 0.09752 -0.00014 0.00008 -0.01079 -0.01076 0.08676 D66 -2.98109 0.00000 0.00096 -0.02956 -0.02861 -3.00970 D67 -0.04504 0.00021 0.00015 0.00659 0.00674 -0.03830 D68 3.03060 0.00006 -0.00076 0.02618 0.02540 3.05599 D69 3.05039 0.00086 -0.00034 0.04640 0.04590 3.09630 D70 -0.04408 -0.00001 -0.00018 0.00705 0.00688 -0.03720 D71 0.07848 0.00002 -0.00010 0.00449 0.00434 0.08283 D72 -3.12405 0.00000 0.00037 -0.01011 -0.00974 -3.13379 D73 -3.06737 -0.00004 -0.00073 0.01997 0.01924 -3.04813 D74 0.01328 -0.00006 -0.00026 0.00538 0.00516 0.01843 D75 0.00060 0.00024 0.00055 -0.00355 -0.00300 -0.00240 D76 3.13335 0.00014 0.00030 -0.00221 -0.00192 3.13143 D77 -3.12353 0.00001 0.00029 -0.00819 -0.00791 -3.13144 D78 0.00921 -0.00009 0.00004 -0.00685 -0.00682 0.00239 D79 -3.04723 -0.00009 -0.00001 -0.00569 -0.00569 -3.05293 D80 0.09357 -0.00009 -0.00001 -0.00513 -0.00514 0.08843 D81 0.10364 0.00002 0.00025 -0.00702 -0.00677 0.09686 D82 -3.03874 0.00003 0.00025 -0.00646 -0.00622 -3.04496 D83 -3.13855 -0.00000 0.00003 -0.00113 -0.00109 -3.13963 D84 0.01101 -0.00001 0.00011 -0.00385 -0.00375 0.00726 D85 0.00383 -0.00001 0.00004 -0.00168 -0.00164 0.00219 D86 -3.12980 -0.00002 0.00012 -0.00441 -0.00430 -3.13410 D87 3.13912 -0.00000 -0.00006 0.00159 0.00153 3.14066 D88 -0.00164 0.00000 -0.00007 0.00224 0.00217 0.00053 D89 -0.00324 0.00000 -0.00006 0.00213 0.00207 -0.00117 D90 3.13918 0.00001 -0.00007 0.00278 0.00271 -3.14129 D91 -0.00164 0.00001 0.00001 0.00003 0.00004 -0.00160 D92 -3.14039 0.00000 0.00003 -0.00082 -0.00079 -3.14118 D93 3.13215 0.00001 -0.00007 0.00274 0.00267 3.13482 D94 -0.00660 0.00001 -0.00005 0.00189 0.00184 -0.00476 D95 -0.00119 0.00000 -0.00003 0.00121 0.00117 -0.00001 D96 3.14155 0.00000 -0.00000 0.00024 0.00023 -3.14140 D97 3.13758 0.00001 -0.00005 0.00203 0.00198 3.13956 D98 -0.00288 0.00001 -0.00002 0.00106 0.00104 -0.00184 D99 0.00177 -0.00001 0.00001 -0.00076 -0.00075 0.00103 D100 -3.14087 -0.00000 0.00003 -0.00107 -0.00104 3.14127 D101 -3.14096 -0.00001 -0.00002 0.00021 0.00019 -3.14077 D102 -0.00042 -0.00000 -0.00000 -0.00010 -0.00010 -0.00052 D103 0.00046 0.00000 0.00004 -0.00092 -0.00089 -0.00043 D104 3.14121 -0.00000 0.00005 -0.00157 -0.00152 3.13970 D105 -3.14007 -0.00000 0.00002 -0.00062 -0.00060 -3.14067 D106 0.00068 -0.00001 0.00003 -0.00126 -0.00123 -0.00055 Item Value Threshold Converged? Maximum Force 0.003648 0.000002 NO RMS Force 0.000673 0.000001 NO Maximum Displacement 0.637885 0.000006 NO RMS Displacement 0.102421 0.000004 NO Predicted change in Energy=-1.091885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.159737 5.342689 7.726792 2 9 0 -0.141192 7.503469 1.243518 3 9 0 2.701803 10.146488 5.058715 4 8 0 2.687596 5.897983 5.012097 5 1 0 1.749961 5.685472 4.972745 6 7 0 5.183172 6.039883 1.664995 7 7 0 4.927806 8.103724 2.537430 8 7 0 4.733978 7.161047 3.489526 9 7 0 1.851182 7.728731 8.729425 10 7 0 -0.033746 9.159995 15.955627 11 6 0 5.195038 7.384857 1.461573 12 6 0 4.886272 5.939101 2.952824 13 6 0 4.380186 7.517567 4.843980 14 6 0 2.873054 7.288781 5.122828 15 6 0 1.989705 8.100334 4.106848 16 6 0 1.274750 7.426440 3.113724 17 6 0 0.520768 8.167529 2.216321 18 6 0 0.401775 9.558462 2.318903 19 6 0 1.138781 10.227882 3.283331 20 6 0 1.924632 9.496456 4.133306 21 6 0 2.516895 7.816367 6.452599 22 6 0 2.159876 7.105751 7.582161 23 6 0 1.758174 5.507997 9.348710 24 6 0 1.629475 6.857687 9.721620 25 6 0 1.274273 7.335829 11.067280 26 6 0 1.141876 6.444850 12.142856 27 6 0 0.804648 6.910995 13.402991 28 6 0 0.597284 8.284725 13.598994 29 6 0 0.728510 9.186620 12.531865 30 6 0 1.064640 8.708065 11.277607 31 6 0 0.249602 8.770090 14.896728 32 1 0 5.411901 7.844531 0.506759 33 1 0 4.779238 5.034313 3.531389 34 1 0 1.319770 6.350945 2.998348 35 1 0 -0.303512 10.064193 1.660046 36 1 0 2.543174 8.894979 6.575898 37 1 0 1.621516 4.628308 9.961881 38 1 0 1.304366 5.382278 12.011624 39 1 0 0.704391 6.217791 14.229268 40 1 0 0.567369 10.246905 12.686634 41 1 0 1.166473 9.396230 10.447471 42 1 0 4.640124 8.561265 4.996414 43 1 0 4.949677 6.898394 5.537347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.210831 0.000000 3 F 5.521680 5.442783 0.000000 4 O 2.820737 4.978133 4.248784 0.000000 5 H 2.805387 4.559463 4.562242 0.962220 0.000000 6 N 6.809745 5.537922 5.876966 4.177454 4.780560 7 N 6.497308 5.265857 3.935079 4.000976 4.677328 8 N 5.280869 5.378577 3.937632 2.846267 3.644396 9 N 2.606468 7.749780 4.476965 4.227263 4.277593 10 N 9.332572 14.805464 11.278258 11.739135 11.656656 11 C 7.255100 5.342000 5.175157 4.593939 5.204305 12 C 5.529962 5.535735 5.187368 3.012718 3.739098 13 C 4.239233 5.779825 3.126388 2.348654 3.207996 14 C 3.328172 4.917399 2.863551 1.407471 1.963278 15 C 4.553846 3.618788 2.366406 2.481305 2.576589 16 C 5.138639 2.347019 3.635674 2.817114 2.590898 17 C 6.405562 1.351116 4.092968 4.202659 3.907607 18 C 7.078731 2.382071 3.625255 5.086981 4.884725 19 C 6.682200 3.636151 2.366780 4.912787 4.884787 20 C 5.497472 4.073144 1.372194 3.781983 3.906247 21 C 2.805390 5.856437 2.721501 2.405075 2.705341 22 C 1.768985 6.755108 3.988426 2.888325 2.999046 23 C 1.679046 8.560586 6.388278 4.452205 4.379570 24 C 2.560416 8.685073 5.805926 4.921408 4.892895 25 C 3.989425 9.926628 6.785316 6.382016 6.331929 26 C 4.663948 11.025538 8.143743 7.316833 7.235808 27 C 6.042771 12.210586 9.148473 8.659030 8.571148 28 C 6.751265 12.402156 8.990636 9.154275 9.082783 29 C 6.317668 11.446228 7.788659 8.438013 8.392955 30 C 5.013310 10.177820 6.589688 7.056002 7.025455 31 C 8.173351 13.717405 10.232022 10.578221 10.500066 32 H 8.304497 5.612128 5.776152 5.613284 6.165741 33 H 4.955632 5.961687 5.725625 2.704327 3.417313 34 H 4.907170 2.557762 4.534454 2.476148 2.127478 35 H 8.072522 2.599453 4.537581 6.127012 5.862075 36 H 3.753711 6.129958 1.973140 3.383536 3.674265 37 H 2.407414 9.347916 7.460454 5.220054 5.101526 38 H 4.369555 11.069832 8.543622 7.153507 7.059483 39 H 6.720567 13.076607 10.174643 9.433537 9.330584 40 H 7.154509 11.788698 7.921556 9.072321 9.039319 41 H 4.981953 9.487111 5.653214 6.640395 6.639489 42 H 4.895561 6.169614 2.504775 3.302375 4.077228 43 H 3.872681 6.687303 3.978962 2.528581 3.468160 6 7 8 9 10 6 N 0.000000 7 N 2.255171 0.000000 8 N 2.188080 1.353771 0.000000 9 N 7.991278 6.924380 6.007439 0.000000 10 N 15.529761 14.345059 13.495580 7.603911 0.000000 11 C 1.360322 1.321231 2.091712 8.007577 15.510284 12 C 1.325447 2.204512 1.343278 6.766363 14.270726 13 C 3.596426 2.442056 1.444583 4.640812 12.068516 14 C 4.342004 3.401532 2.479321 3.774297 11.371036 15 C 4.517337 3.330994 2.965532 4.639558 12.066930 16 C 4.392848 3.759740 3.489687 5.653295 13.024279 17 C 5.154498 4.419181 4.514997 6.662061 13.786261 18 C 5.972416 4.759094 5.087823 6.822278 13.649494 19 C 6.042801 4.407394 4.730057 6.034335 12.771150 20 C 5.353367 3.674993 3.709584 4.924891 11.988149 21 C 5.760736 4.606910 3.758286 2.373771 9.930692 22 C 6.729728 5.840093 4.835155 1.341496 8.896451 23 C 8.429293 7.948453 6.776284 2.307342 7.758828 24 C 8.843459 8.002761 6.969144 1.338777 6.850531 25 C 10.264596 9.311086 8.332015 2.439829 5.379073 26 C 11.237510 10.457023 9.396609 3.715236 4.826108 27 C 12.558298 11.682613 10.666722 4.858616 3.503834 28 C 12.980370 11.880420 10.980721 5.059060 2.591914 29 C 12.158734 10.894745 10.095079 4.224261 3.507690 30 C 10.792767 9.574966 8.747087 2.840947 4.826444 31 C 14.383077 13.231851 12.362157 6.456401 1.163434 32 H 2.156521 2.103605 3.134266 8.961270 16.433290 33 H 2.158185 3.229755 2.127628 6.546218 13.948037 34 H 4.098837 4.037648 3.543210 5.918271 13.327185 35 H 6.804322 5.655080 6.095208 7.750690 14.326688 36 H 6.264034 4.756235 4.163152 2.544930 9.730883 37 H 9.138722 8.839262 7.615351 3.344297 7.694224 38 H 11.069341 10.502188 9.356945 4.071570 5.622886 39 H 13.339868 12.573506 11.509534 5.817761 3.490233 40 H 12.668118 11.252244 10.557934 4.863012 3.497002 41 H 10.224032 8.853641 8.132413 2.490193 5.642350 42 H 4.213148 2.517679 2.059158 4.733570 11.929287 43 H 3.973244 3.233079 2.075833 4.525428 11.768174 11 12 13 14 15 11 C 0.000000 12 C 2.099851 0.000000 13 C 3.481705 2.514786 0.000000 14 C 4.336546 3.253245 1.549693 0.000000 15 C 4.217054 3.793784 2.568537 1.571985 0.000000 16 C 4.254408 3.909111 3.556096 2.570996 1.396992 17 C 4.799065 4.956405 4.714037 3.840993 2.395074 18 C 5.332443 5.797615 5.135077 4.372718 2.800787 19 C 5.277767 5.704960 4.504236 3.876824 2.434895 20 C 4.721500 4.776989 3.232770 2.598554 1.397888 21 C 5.680581 4.624555 2.479676 1.474276 2.420974 22 C 6.837522 5.497733 3.549226 2.567185 3.618833 23 C 8.805769 7.132896 5.586226 4.719346 5.852430 24 C 9.012187 7.567505 5.638548 4.783432 5.761910 25 C 10.375183 8.991206 6.957672 6.155878 7.038745 26 C 11.463051 9.936447 8.056734 7.279422 8.248446 27 C 12.731753 11.261005 9.295648 8.542958 9.446542 28 C 13.010230 11.714876 9.568132 8.832691 9.595503 29 C 12.072597 10.935785 8.673180 7.943217 8.587872 30 C 10.731524 9.569433 7.334964 6.570087 7.255679 31 C 14.383310 13.121359 10.940214 10.227703 10.949797 32 H 1.081665 3.144866 4.470215 5.297423 4.973681 33 H 3.159444 1.079276 2.837021 3.353929 4.184869 34 H 4.295154 3.590490 3.759456 2.793858 2.176682 35 H 6.119828 6.754370 6.209651 5.457503 3.886184 36 H 5.955600 5.230104 2.876007 2.190914 2.652168 37 H 9.624129 7.842429 6.492380 5.662234 6.817033 38 H 11.421525 9.757150 8.086734 7.317858 8.387074 39 H 13.584623 12.030128 10.162899 9.422174 10.375904 40 H 12.474320 11.487261 9.137510 8.442621 8.957876 41 H 10.050937 9.053087 6.727291 5.975415 6.523846 42 H 3.766559 3.333556 1.086328 2.181223 2.833462 43 H 4.112029 2.757539 1.090162 2.153275 3.500346 16 17 18 19 20 16 C 0.000000 17 C 1.386735 0.000000 18 C 2.437077 1.399777 0.000000 19 C 2.809863 2.401146 1.386154 0.000000 20 C 2.397261 2.722446 2.369599 1.369308 0.000000 21 C 3.583720 4.696156 4.959442 4.214126 2.924482 22 C 4.566531 5.710190 6.067008 5.410200 4.203023 23 C 6.541343 7.712020 8.225829 7.710368 6.567796 24 C 6.641806 7.698988 7.975064 7.283581 6.187040 25 C 7.954072 8.921825 9.068377 8.304950 7.291864 26 C 9.083303 10.094032 10.332104 9.633406 8.606851 27 C 10.312889 11.260597 11.402999 10.654618 9.688448 28 C 10.542129 11.383533 11.353461 10.511040 9.634801 29 C 9.596769 10.367841 10.224950 9.316003 8.488963 30 C 8.266541 9.093672 9.023355 8.137800 7.238935 31 C 11.903592 12.697611 12.603427 11.738261 10.917169 32 H 4.907859 5.191350 5.596677 5.625768 5.295445 33 H 4.263584 5.448028 6.410946 6.347253 5.331210 34 H 1.082602 2.133060 3.404779 3.891607 3.398268 35 H 3.400270 2.141545 1.089627 2.177627 3.376976 36 H 3.968898 4.860577 4.811216 3.819678 2.590487 37 H 7.405878 8.586700 9.176562 8.728762 7.600199 38 H 9.129737 10.213697 10.592640 9.984507 8.909494 39 H 11.195599 12.171527 12.373699 11.665463 10.684899 40 H 10.004800 10.674897 10.391883 9.420668 8.692799 41 H 7.594448 8.347363 8.166070 7.212303 6.360309 42 H 4.019712 4.985281 5.111464 4.239300 2.998905 43 H 4.433719 5.679361 6.173958 5.539765 4.227547 21 22 23 24 25 21 C 0.000000 22 C 1.381429 0.000000 23 C 3.780435 2.415550 0.000000 24 C 3.520380 2.218141 1.406161 0.000000 25 C 4.803156 3.603233 2.555115 1.471595 0.000000 26 C 6.012550 4.719434 3.010775 2.504111 1.402938 27 C 7.215222 5.979686 4.394862 3.773019 2.420036 28 C 7.414528 6.327239 5.207955 4.258625 2.787165 29 C 6.483316 5.556833 4.972419 3.759407 2.422456 30 C 5.117116 4.174120 3.800272 2.482747 1.404000 31 C 8.795085 7.740935 6.610412 5.687098 4.215652 32 H 6.613234 7.821941 9.848310 10.009709 11.353561 33 H 4.625094 5.249825 6.572094 7.180853 8.623886 34 H 3.938581 4.720895 6.421048 6.749451 8.128945 35 H 5.997998 7.063434 9.171969 8.888593 9.921161 36 H 1.085954 2.088257 4.447062 3.857586 4.920729 37 H 4.824985 3.477158 1.080975 2.242303 2.945023 38 H 6.188520 4.829328 2.704230 2.743474 2.170035 39 H 8.143536 6.862284 5.043224 4.645873 3.401902 40 H 6.969315 6.201498 5.917517 4.626681 3.405347 41 H 4.503178 3.800414 4.083594 2.680566 2.154307 42 H 2.680196 3.867329 6.047360 5.856087 7.048834 43 H 2.756591 3.465148 5.161917 5.341680 6.654330 26 27 28 29 30 26 C 0.000000 27 C 1.385263 0.000000 28 C 2.408746 1.403051 0.000000 29 C 2.799911 2.437853 1.403353 0.000000 30 C 2.424203 2.795409 2.405509 1.383893 0.000000 31 C 3.713045 2.448583 1.428487 2.448556 3.710279 32 H 12.473611 13.726291 13.956393 12.974533 11.647126 33 H 9.453960 10.805916 11.375877 10.707876 9.343371 34 H 9.146720 10.432431 10.799777 9.963864 8.612041 35 H 11.183831 12.209317 12.104396 10.955895 9.808588 36 H 6.241617 7.319007 7.313192 6.233106 4.932249 37 H 2.878634 4.209415 5.258045 5.308530 4.322692 38 H 1.082905 2.126639 3.382884 3.882689 3.414250 39 H 2.143843 1.083197 2.163546 3.419898 3.878600 40 H 3.883474 3.420199 2.164127 1.083570 2.144916 41 H 3.403759 3.878454 3.389914 2.140197 1.083082 42 H 8.233382 9.386416 9.509228 8.513214 7.229041 43 H 7.637918 8.890995 9.265819 8.483956 7.163729 31 32 33 34 35 31 C 0.000000 32 H 15.315913 0.000000 33 H 12.792363 4.176838 0.000000 34 H 12.188888 5.018401 3.739729 0.000000 35 H 13.311288 6.238824 7.391615 4.267822 0.000000 36 H 8.632050 6.794665 5.401273 4.557158 5.799679 37 H 6.587050 10.682249 7.175463 7.179786 10.108167 38 H 4.573141 12.461800 9.171161 9.065192 11.474353 39 H 2.677044 14.598431 11.508675 11.248555 13.183171 40 H 2.677027 13.326299 11.345901 10.469361 11.062435 41 H 4.585694 10.920128 8.939272 8.049019 8.934532 42 H 10.832198 4.611545 3.821654 4.461225 6.150584 43 H 10.639171 5.139614 2.743668 4.463456 7.256152 36 37 38 39 40 36 H 0.000000 37 H 5.524384 0.000000 38 H 6.589449 2.206922 0.000000 39 H 8.313996 4.645231 2.444585 0.000000 40 H 6.562973 6.332784 4.966226 4.316509 0.000000 41 H 4.139522 4.814140 4.310151 4.961651 2.469094 42 H 2.646381 7.016838 8.393236 10.306670 8.863871 43 H 3.294874 5.983849 7.583085 9.697173 9.029367 41 42 43 41 H 0.000000 42 H 6.517472 0.000000 43 H 6.682899 1.775829 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3186338 0.0586455 0.0551237 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2802.7471691172 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 4.02D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-4195.chk" B after Tr= 0.007284 0.012614 -0.006553 Rot= 1.000000 -0.000561 0.000191 -0.000580 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= 37509888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2604 1222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2462 2251. Error on total polarization charges = 0.00895 SCF Done: E(RAPF) = -1753.54066311 A.U. after 15 cycles NFock= 15 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 0.000970821 -0.000444852 -0.002884676 2 9 -0.000148517 0.001864358 0.002440711 3 9 0.004283372 0.004293971 -0.003301319 4 8 0.004821076 0.001147983 0.000550051 5 1 -0.005320416 0.001037592 -0.000890729 6 7 -0.000202707 -0.002875656 0.001718044 7 7 -0.000580244 0.004512731 0.001894136 8 7 0.001301676 0.003980232 -0.001239744 9 7 -0.000511138 -0.002361684 0.001462868 10 7 0.000399275 -0.000346416 -0.001548621 11 6 -0.001643638 -0.004227823 0.007288964 12 6 0.002188755 -0.000009379 -0.007189392 13 6 -0.001273403 -0.000649890 -0.004719670 14 6 -0.001761749 0.004141493 -0.000608544 15 6 0.000407024 0.000718014 0.001265343 16 6 -0.000253506 -0.000290126 0.000768602 17 6 0.000146583 0.001381257 -0.002918934 18 6 0.001258043 -0.001629170 -0.000892310 19 6 -0.001875653 -0.003192819 -0.001208654 20 6 -0.001158172 -0.002064284 0.000589173 21 6 -0.000361942 -0.003079365 0.004981349 22 6 0.001609423 0.002101769 -0.003214069 23 6 -0.001569239 0.000478404 0.003582611 24 6 0.000028821 -0.000439703 0.001015151 25 6 0.000202932 -0.000656894 -0.000519111 26 6 -0.000348298 0.002726396 -0.000406867 27 6 0.000081901 0.002035866 -0.001402862 28 6 -0.000259649 0.000430200 0.000888695 29 6 0.000226717 -0.003072630 0.000480110 30 6 0.000400612 -0.001655742 -0.000564923 31 6 -0.000739381 0.000467610 0.003036539 32 1 -0.000170695 -0.000094865 0.000195212 33 1 -0.000113084 -0.001041639 -0.000642365 34 1 0.000758209 -0.000697151 -0.000040673 35 1 -0.000210654 0.000057156 -0.000065951 36 1 -0.001054015 -0.002799727 0.000508729 37 1 -0.000340844 0.000069783 0.000866194 38 1 0.000331574 -0.000951811 -0.000567227 39 1 -0.000260349 0.000237702 0.001148318 40 1 -0.000230912 0.000397784 0.000796591 41 1 0.000344189 -0.000245130 -0.001179662 42 1 -0.000225265 0.001826977 -0.000563390 43 1 0.000852466 -0.001080522 0.001092302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288964 RMS 0.002033668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010991388 RMS 0.002197437 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= 1.87D-03 DEPred=-1.09D-03 R=-1.71D+00 Trust test=-1.71D+00 RLast= 4.29D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00879 0.01112 0.01137 0.01178 Eigenvalues --- 0.01425 0.01520 0.01543 0.01580 0.01688 Eigenvalues --- 0.01696 0.01698 0.01786 0.01819 0.01944 Eigenvalues --- 0.02025 0.02066 0.02067 0.02090 0.02128 Eigenvalues --- 0.02136 0.02171 0.02171 0.02172 0.02195 Eigenvalues --- 0.02202 0.02206 0.02209 0.02238 0.02255 Eigenvalues --- 0.02276 0.02312 0.02442 0.02451 0.02511 Eigenvalues --- 0.02548 0.03314 0.04389 0.05496 0.06526 Eigenvalues --- 0.06940 0.07478 0.09324 0.12197 0.12857 Eigenvalues --- 0.15990 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16101 Eigenvalues --- 0.16426 0.17039 0.19681 0.22001 0.22041 Eigenvalues --- 0.22136 0.22975 0.23473 0.23572 0.23662 Eigenvalues --- 0.23799 0.24077 0.24648 0.24965 0.24987 Eigenvalues --- 0.24988 0.24997 0.24999 0.24999 0.25000 Eigenvalues --- 0.25888 0.26904 0.27444 0.28004 0.30952 Eigenvalues --- 0.34337 0.34366 0.34949 0.34960 0.35275 Eigenvalues --- 0.35306 0.35354 0.35372 0.35440 0.35522 Eigenvalues --- 0.35527 0.35779 0.35792 0.35878 0.36283 Eigenvalues --- 0.39669 0.40985 0.41558 0.42376 0.42448 Eigenvalues --- 0.42811 0.43939 0.44309 0.45354 0.45511 Eigenvalues --- 0.46215 0.46593 0.46655 0.46841 0.47541 Eigenvalues --- 0.48215 0.48557 0.51533 0.51677 0.52255 Eigenvalues --- 0.53752 0.53829 0.54060 0.55593 0.56975 Eigenvalues --- 0.59384 0.63002 1.26299 RFO step: Lambda=-4.70943327D-04 EMin= 2.29994038D-03 Quartic linear search produced a step of -0.72752. Iteration 1 RMS(Cart)= 0.07913707 RMS(Int)= 0.00302582 Iteration 2 RMS(Cart)= 0.00481278 RMS(Int)= 0.00003795 Iteration 3 RMS(Cart)= 0.00001584 RMS(Int)= 0.00003687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34290 0.00128 0.00994 -0.00478 0.00516 3.34805 R2 3.17294 0.00445 0.01978 -0.00625 0.01352 3.18646 R3 2.55324 -0.00260 -0.01021 0.00400 -0.00621 2.54703 R4 2.59307 0.00223 -0.01357 0.00895 -0.00462 2.58845 R5 1.81833 0.00499 0.00714 -0.00057 0.00657 1.82490 R6 2.65973 -0.00207 0.00646 -0.00666 -0.00020 2.65953 R7 2.57064 -0.00061 -0.00072 -0.00036 -0.00107 2.56957 R8 2.50473 -0.00649 -0.00737 -0.00113 -0.00851 2.49622 R9 2.55826 -0.00358 -0.00041 -0.00323 -0.00364 2.55462 R10 2.49677 -0.00024 -0.00117 0.00044 -0.00072 2.49604 R11 2.53843 0.00427 0.00638 0.00019 0.00657 2.54500 R12 2.72987 -0.00177 -0.00520 0.00119 -0.00402 2.72585 R13 2.53506 0.00155 -0.00441 0.00388 -0.00053 2.53453 R14 2.52992 0.00087 0.00648 -0.00299 0.00350 2.53342 R15 2.19857 -0.00162 -0.00095 -0.00003 -0.00098 2.19759 R16 2.04405 -0.00025 0.00029 -0.00069 -0.00039 2.04366 R17 2.03954 0.00054 0.00151 -0.00027 0.00124 2.04078 R18 2.92849 0.00058 -0.00260 0.00345 0.00085 2.92935 R19 2.05286 0.00162 0.00268 -0.00071 0.00197 2.05484 R20 2.06011 0.00175 0.00378 0.00015 0.00393 2.06403 R21 2.97062 0.00059 -0.00019 -0.00034 -0.00053 2.97009 R22 2.78598 0.00357 0.00136 0.00146 0.00281 2.78879 R23 2.63993 0.00119 0.00124 0.00116 0.00245 2.64238 R24 2.64163 0.00148 -0.00122 0.00076 -0.00048 2.64115 R25 2.62055 0.00043 0.00157 -0.00082 0.00081 2.62136 R26 2.04582 0.00073 0.00122 -0.00017 0.00105 2.04687 R27 2.64520 -0.00421 0.00088 -0.00510 -0.00421 2.64099 R28 2.61945 -0.00184 -0.01523 0.00719 -0.00809 2.61136 R29 2.05910 0.00020 -0.00077 0.00064 -0.00013 2.05896 R30 2.58762 0.00089 -0.00656 0.00451 -0.00211 2.58550 R31 2.61052 0.00135 0.00562 -0.00203 0.00359 2.61412 R32 2.05216 -0.00275 -0.00125 -0.00097 -0.00223 2.04993 R33 2.65726 -0.00130 -0.01132 0.00530 -0.00602 2.65124 R34 2.04275 0.00048 0.00059 0.00026 0.00085 2.04360 R35 2.78091 -0.00009 0.00025 -0.00025 -0.00000 2.78091 R36 2.65117 -0.00100 -0.00131 -0.00026 -0.00157 2.64960 R37 2.65317 -0.00203 -0.00164 -0.00126 -0.00290 2.65028 R38 2.61777 0.00145 0.00033 0.00134 0.00167 2.61944 R39 2.04639 0.00105 0.00264 -0.00021 0.00242 2.04882 R40 2.65138 -0.00164 -0.00106 -0.00117 -0.00223 2.64915 R41 2.04695 0.00075 0.00182 -0.00011 0.00170 2.04865 R42 2.65195 -0.00100 -0.00135 -0.00027 -0.00163 2.65033 R43 2.69945 0.00148 0.00139 0.00091 0.00230 2.70175 R44 2.61518 0.00187 0.00143 0.00111 0.00254 2.61771 R45 2.04765 0.00054 0.00163 -0.00030 0.00133 2.04898 R46 2.04673 0.00078 0.00138 0.00022 0.00160 2.04833 A1 1.55167 0.00134 -0.00031 0.00290 0.00255 1.55422 A2 1.92821 -0.00388 -0.01903 0.00089 -0.01814 1.91008 A3 1.79510 -0.00322 -0.00288 -0.00742 -0.01030 1.78480 A4 1.79545 -0.00499 -0.00428 -0.00862 -0.01290 1.78255 A5 1.91368 0.00156 -0.00077 0.00464 0.00386 1.91754 A6 2.12072 -0.00279 -0.00679 -0.00134 -0.00813 2.11260 A7 2.24835 0.00123 0.00739 -0.00314 0.00426 2.25261 A8 1.94957 0.00288 0.00542 0.00193 0.00733 1.95689 A9 1.99810 0.00563 0.00597 0.00983 0.01581 2.01391 A10 2.15787 -0.00280 -0.00354 -0.00450 -0.00804 2.14983 A11 2.12718 -0.00283 -0.00242 -0.00535 -0.00778 2.11940 A12 1.92243 0.00101 0.00195 0.00158 0.00353 1.92596 A13 2.22284 -0.00159 -0.00405 -0.00234 -0.00638 2.21646 A14 2.13789 0.00058 0.00212 0.00075 0.00288 2.14076 A15 1.95030 0.00310 0.00861 0.00053 0.00915 1.95945 A16 1.88607 -0.00133 -0.00591 -0.00066 -0.00659 1.87948 A17 1.90522 -0.00067 0.00373 -0.00333 0.00039 1.90562 A18 1.92762 -0.00125 -0.00499 0.00097 -0.00402 1.92360 A19 1.88573 -0.00060 -0.00297 0.00144 -0.00150 1.88423 A20 1.90862 0.00074 0.00160 0.00101 0.00262 1.91123 A21 1.83369 0.00399 0.00125 -0.00168 -0.00035 1.83334 A22 1.96628 -0.00348 -0.01342 -0.00068 -0.01405 1.95223 A23 1.97442 -0.00530 -0.01008 -0.00994 -0.01995 1.95447 A24 1.93263 -0.00390 -0.00465 0.00603 0.00133 1.93396 A25 1.92241 0.00034 0.01594 -0.00087 0.01496 1.93737 A26 1.83636 0.00797 0.01094 0.00725 0.01808 1.85444 A27 2.09209 -0.00925 -0.00206 -0.00596 -0.00801 2.08408 A28 2.12885 0.01099 -0.00497 0.01209 0.00713 2.13598 A29 2.06169 -0.00179 0.00618 -0.00600 0.00028 2.06197 A30 2.07204 0.00200 0.00779 -0.00135 0.00662 2.07866 A31 2.13377 -0.00147 -0.00348 0.00231 -0.00119 2.13258 A32 2.07664 -0.00052 -0.00514 -0.00062 -0.00577 2.07087 A33 2.05970 0.00116 0.00566 -0.00095 0.00463 2.06433 A34 2.09382 -0.00095 -0.00086 -0.00136 -0.00229 2.09153 A35 2.12920 -0.00024 -0.00537 0.00210 -0.00320 2.12600 A36 2.07793 -0.00089 -0.01993 0.00972 -0.01020 2.06772 A37 2.06225 0.00043 0.01102 -0.00581 0.00523 2.06749 A38 2.14207 0.00046 0.00826 -0.00384 0.00445 2.14652 A39 2.07038 0.00355 0.04331 -0.01979 0.02340 2.09378 A40 2.04825 0.00572 0.01476 -0.00287 0.01182 2.06006 A41 2.08360 -0.00308 0.01766 -0.01307 0.00452 2.08813 A42 2.15130 -0.00268 -0.03307 0.01585 -0.01737 2.13394 A43 2.23430 -0.00304 0.00000 -0.00545 -0.00544 2.22885 A44 2.03981 0.00262 0.00335 0.00145 0.00480 2.04461 A45 2.00903 0.00043 -0.00333 0.00401 0.00068 2.00972 A46 1.97458 -0.00293 -0.00463 -0.00219 -0.00685 1.96773 A47 2.18898 0.00054 0.00051 -0.00085 -0.00033 2.18865 A48 2.11750 0.00241 0.00466 0.00312 0.00779 2.12529 A49 1.95257 -0.00101 -0.00342 0.00012 -0.00334 1.94922 A50 2.09215 0.00132 0.00451 0.00056 0.00507 2.09721 A51 2.23841 -0.00030 -0.00113 -0.00052 -0.00166 2.23675 A52 1.99632 -0.00027 0.00293 -0.00259 0.00030 1.99662 A53 2.10165 -0.00053 -0.00633 0.00311 -0.00321 2.09844 A54 2.18519 0.00079 0.00340 -0.00057 0.00284 2.18803 A55 2.11470 0.00216 0.00554 0.00085 0.00640 2.12110 A56 2.08356 -0.00091 -0.00104 -0.00104 -0.00208 2.08148 A57 2.08492 -0.00125 -0.00450 0.00019 -0.00432 2.08060 A58 2.10212 0.00084 0.00294 -0.00012 0.00282 2.10494 A59 2.11307 -0.00090 -0.00450 0.00045 -0.00405 2.10903 A60 2.06798 0.00006 0.00155 -0.00033 0.00122 2.06920 A61 2.08579 0.00089 0.00306 -0.00011 0.00294 2.08873 A62 2.09566 0.00052 0.00286 0.00026 0.00311 2.09877 A63 2.10174 -0.00141 -0.00591 -0.00015 -0.00606 2.09568 A64 2.10504 -0.00210 -0.00714 0.00016 -0.00698 2.09806 A65 2.08927 0.00074 0.00248 0.00019 0.00267 2.09195 A66 2.08887 0.00136 0.00466 -0.00035 0.00431 2.09318 A67 2.08249 0.00151 0.00521 -0.00005 0.00516 2.08765 A68 2.10173 -0.00152 -0.00622 -0.00006 -0.00627 2.09546 A69 2.09896 0.00001 0.00101 0.00010 0.00112 2.10007 A70 2.10600 0.00012 0.00044 -0.00006 0.00038 2.10638 A71 2.08535 -0.00106 -0.00575 0.00047 -0.00528 2.08006 A72 2.09183 0.00094 0.00531 -0.00041 0.00491 2.09674 A73 3.13666 0.00047 0.00549 -0.00555 -0.00006 3.13660 A74 3.14119 0.00001 0.00030 -0.00061 -0.00031 3.14088 D1 -0.01141 0.00022 -0.00017 0.01347 0.01329 0.00188 D2 3.06050 0.00069 0.00962 0.01487 0.02447 3.08496 D3 0.00748 -0.00027 -0.00108 -0.01505 -0.01616 -0.00868 D4 3.13771 -0.00011 -0.00436 -0.00192 -0.00627 3.13144 D5 -2.91758 0.00187 0.00557 -0.00120 0.00440 -2.91319 D6 -0.81207 -0.00226 -0.00664 0.00470 -0.00197 -0.81404 D7 1.26801 0.00182 -0.00904 0.00652 -0.00251 1.26550 D8 0.00159 0.00006 -0.00064 0.00442 0.00380 0.00539 D9 3.13415 0.00011 0.00117 0.00136 0.00253 3.13668 D10 -0.00367 -0.00001 -0.00049 -0.00122 -0.00169 -0.00536 D11 -3.13740 -0.00020 -0.00500 -0.00096 -0.00595 3.13984 D12 -0.00335 0.00006 -0.00167 0.00454 0.00284 -0.00051 D13 -3.11614 0.00002 0.00347 -0.00045 0.00304 -3.11309 D14 0.00107 -0.00007 0.00146 -0.00561 -0.00417 -0.00310 D15 -3.13167 -0.00012 -0.00031 -0.00261 -0.00292 -3.13459 D16 0.00462 -0.00001 0.00144 -0.00210 -0.00068 0.00395 D17 3.13880 0.00016 0.00568 -0.00236 0.00331 -3.14107 D18 3.11470 -0.00006 -0.00459 0.00341 -0.00117 3.11353 D19 -0.03431 0.00011 -0.00035 0.00315 0.00282 -0.03149 D20 1.79360 -0.00048 -0.00545 0.00202 -0.00342 1.79018 D21 -0.33066 0.00002 -0.00063 0.00093 0.00029 -0.33036 D22 -2.40483 0.00027 -0.00123 0.00197 0.00072 -2.40411 D23 -1.31317 -0.00051 0.00104 -0.00416 -0.00310 -1.31627 D24 2.84576 -0.00001 0.00586 -0.00525 0.00061 2.84637 D25 0.77158 0.00025 0.00526 -0.00421 0.00104 0.77262 D26 0.01213 -0.00007 0.00147 -0.00777 -0.00632 0.00581 D27 -3.06299 -0.00044 -0.00773 -0.00894 -0.01670 -3.07969 D28 -0.00641 -0.00016 -0.00237 -0.00396 -0.00634 -0.01275 D29 -3.14065 -0.00004 -0.00167 0.00242 0.00072 -3.13993 D30 1.13129 0.00038 0.00426 -0.00067 0.00361 1.13490 D31 -0.99627 0.00427 0.02211 -0.00216 0.01996 -0.97631 D32 -3.02018 -0.00337 0.00175 -0.01407 -0.01235 -3.03254 D33 -3.05178 -0.00009 -0.00093 -0.00050 -0.00141 -3.05319 D34 1.10384 0.00380 0.01692 -0.00199 0.01495 1.11879 D35 -0.92007 -0.00384 -0.00345 -0.01390 -0.01737 -0.93744 D36 -0.96493 -0.00029 -0.00369 0.00219 -0.00149 -0.96642 D37 -3.09250 0.00360 0.01416 0.00070 0.01487 -3.07763 D38 1.16678 -0.00404 -0.00620 -0.01121 -0.01745 1.14933 D39 -0.14449 0.00161 0.10360 -0.01379 0.08980 -0.05469 D40 3.03367 0.00297 0.12365 -0.01776 0.10595 3.13962 D41 1.90331 0.00181 0.09374 -0.01233 0.08131 1.98462 D42 -1.20171 0.00317 0.11378 -0.01630 0.09746 -1.10425 D43 -2.30319 0.00484 0.11679 -0.00599 0.11080 -2.19239 D44 0.87498 0.00620 0.13684 -0.00996 0.12695 1.00192 D45 0.11286 0.00133 0.00869 -0.01488 -0.00617 0.10669 D46 -3.03953 0.00158 0.01970 -0.01287 0.00685 -3.03268 D47 -1.93332 -0.00057 0.00295 -0.00590 -0.00293 -1.93625 D48 1.19748 -0.00032 0.01396 -0.00388 0.01009 1.20757 D49 2.26637 -0.00070 -0.00662 -0.01675 -0.02340 2.24297 D50 -0.88602 -0.00046 0.00440 -0.01474 -0.01038 -0.89640 D51 -3.12310 0.00013 0.01007 -0.00003 0.01003 -3.11307 D52 -0.02320 0.00049 -0.00812 0.00946 0.00132 -0.02189 D53 -0.01669 -0.00090 -0.00961 0.00416 -0.00528 -0.02197 D54 3.08322 -0.00054 -0.02779 0.01366 -0.01400 3.06922 D55 0.03734 0.00346 0.01973 0.01113 0.03093 0.06828 D56 -3.11219 -0.00095 -0.00801 -0.00282 -0.01081 -3.12300 D57 -3.06829 0.00495 0.03973 0.00724 0.04706 -3.02123 D58 0.06536 0.00055 0.01198 -0.00672 0.00531 0.07067 D59 3.11642 0.00120 0.01362 0.00894 0.02258 3.13900 D60 -0.05800 0.00034 -0.00168 0.00165 0.00002 -0.05798 D61 0.01513 0.00088 0.03116 -0.00032 0.03089 0.04601 D62 3.12390 0.00002 0.01586 -0.00761 0.00832 3.13222 D63 -3.08828 -0.00050 -0.00757 -0.01142 -0.01894 -3.10722 D64 0.09844 -0.00059 0.00542 -0.01327 -0.00783 0.09062 D65 0.08676 0.00034 0.00783 -0.00401 0.00384 0.09060 D66 -3.00970 0.00025 0.02081 -0.00585 0.01496 -2.99474 D67 -0.03830 -0.00061 -0.00491 0.00132 -0.00357 -0.04187 D68 3.05599 -0.00051 -0.01848 0.00322 -0.01523 3.04077 D69 3.09630 -0.00437 -0.03340 -0.01026 -0.04350 3.05280 D70 -0.03720 0.00008 -0.00501 0.00392 -0.00113 -0.03833 D71 0.08283 -0.00016 -0.00316 -0.00037 -0.00352 0.07930 D72 -3.13379 0.00014 0.00709 0.00093 0.00803 -3.12577 D73 -3.04813 -0.00041 -0.01400 -0.00234 -0.01634 -3.06447 D74 0.01843 -0.00011 -0.00375 -0.00104 -0.00479 0.01364 D75 -0.00240 0.00031 0.00218 0.01445 0.01663 0.01423 D76 3.13143 0.00018 0.00140 0.00773 0.00911 3.14054 D77 -3.13144 0.00012 0.00575 -0.00006 0.00570 -3.12574 D78 0.00239 -0.00002 0.00496 -0.00678 -0.00182 0.00057 D79 -3.05293 -0.00007 0.00414 -0.00808 -0.00394 -3.05686 D80 0.08843 -0.00009 0.00374 -0.00790 -0.00416 0.08427 D81 0.09686 0.00007 0.00493 -0.00096 0.00397 0.10083 D82 -3.04496 0.00005 0.00452 -0.00078 0.00374 -3.04122 D83 -3.13963 -0.00000 0.00079 -0.00044 0.00035 -3.13928 D84 0.00726 0.00004 0.00272 -0.00098 0.00175 0.00901 D85 0.00219 0.00001 0.00119 -0.00061 0.00058 0.00277 D86 -3.13410 0.00006 0.00313 -0.00115 0.00198 -3.13212 D87 3.14066 -0.00002 -0.00112 0.00012 -0.00099 3.13967 D88 0.00053 -0.00002 -0.00158 0.00054 -0.00104 -0.00051 D89 -0.00117 -0.00004 -0.00151 0.00029 -0.00121 -0.00238 D90 -3.14129 -0.00004 -0.00197 0.00071 -0.00126 3.14063 D91 -0.00160 0.00002 -0.00003 0.00039 0.00036 -0.00124 D92 -3.14118 0.00002 0.00057 0.00007 0.00064 -3.14054 D93 3.13482 -0.00003 -0.00194 0.00092 -0.00102 3.13380 D94 -0.00476 -0.00002 -0.00134 0.00060 -0.00074 -0.00550 D95 -0.00001 -0.00002 -0.00085 0.00015 -0.00071 -0.00072 D96 -3.14140 -0.00000 -0.00017 0.00015 -0.00002 -3.14142 D97 3.13956 -0.00003 -0.00144 0.00047 -0.00097 3.13859 D98 -0.00184 -0.00001 -0.00076 0.00048 -0.00028 -0.00211 D99 0.00103 0.00000 0.00054 -0.00046 0.00008 0.00111 D100 3.14127 0.00002 0.00076 -0.00020 0.00055 -3.14136 D101 -3.14077 -0.00002 -0.00014 -0.00047 -0.00061 -3.14137 D102 -0.00052 -0.00001 0.00007 -0.00021 -0.00013 -0.00066 D103 -0.00043 0.00003 0.00065 0.00024 0.00088 0.00046 D104 3.13970 0.00003 0.00110 -0.00018 0.00092 3.14062 D105 -3.14067 0.00002 0.00044 -0.00002 0.00042 -3.14026 D106 -0.00055 0.00001 0.00090 -0.00044 0.00045 -0.00010 Item Value Threshold Converged? Maximum Force 0.010991 0.000002 NO RMS Force 0.002197 0.000001 NO Maximum Displacement 0.502619 0.000006 NO RMS Displacement 0.080233 0.000004 NO Predicted change in Energy=-7.007783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.174689 5.366544 7.711955 2 9 0 -0.319439 7.412297 1.423512 3 9 0 2.920853 10.203737 4.792740 4 8 0 2.702657 5.946759 5.041796 5 1 0 1.755997 5.757852 5.014957 6 7 0 5.181316 6.047457 1.657154 7 7 0 4.936376 8.125100 2.527260 8 7 0 4.748733 7.183389 3.478813 9 7 0 1.876891 7.735233 8.749132 10 7 0 -0.072892 9.123367 15.969109 11 6 0 5.189605 7.392491 1.457774 12 6 0 4.895155 5.956297 2.943505 13 6 0 4.405715 7.550261 4.831006 14 6 0 2.900403 7.337134 5.133591 15 6 0 2.007671 8.124104 4.106962 16 6 0 1.205097 7.413591 3.209047 17 6 0 0.445829 8.113826 2.283086 18 6 0 0.407992 9.510770 2.266922 19 6 0 1.234588 10.202228 3.131909 20 6 0 2.028369 9.518339 4.011768 21 6 0 2.550479 7.857888 6.469347 22 6 0 2.190312 7.134113 7.591859 23 6 0 1.738445 5.508662 9.334535 24 6 0 1.632359 6.851422 9.727069 25 6 0 1.268706 7.318784 11.074256 26 6 0 1.105374 6.424183 12.141454 27 6 0 0.759875 6.885214 13.402203 28 6 0 0.573621 8.258728 13.611977 29 6 0 0.736644 9.162931 12.552344 30 6 0 1.081575 8.690817 11.296555 31 6 0 0.217422 8.738574 14.910795 32 1 0 5.397016 7.847327 0.498790 33 1 0 4.788136 5.051227 3.522858 34 1 0 1.190013 6.330907 3.180711 35 1 0 -0.309585 10.003169 1.611361 36 1 0 2.571783 8.934295 6.602131 37 1 0 1.576447 4.622769 9.933230 38 1 0 1.252102 5.359150 12.001313 39 1 0 0.636019 6.188514 14.223505 40 1 0 0.592200 10.224796 12.717352 41 1 0 1.208849 9.382048 10.471385 42 1 0 4.672011 8.595672 4.967327 43 1 0 4.979592 6.934030 5.526645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.067552 0.000000 3 F 5.698861 5.444568 0.000000 4 O 2.783010 4.936886 4.269836 0.000000 5 H 2.757212 4.465770 4.601322 0.965697 0.000000 6 N 6.794414 5.672361 5.675936 4.196391 4.805364 7 N 6.489808 5.417558 3.676338 4.007189 4.680525 8 N 5.276942 5.473850 3.766968 2.856326 3.653542 9 N 2.602904 7.654597 4.778745 4.198198 4.227140 10 N 9.345904 14.647966 11.620711 11.713268 11.604523 11 C 7.232493 5.509185 4.916537 4.595679 5.207231 12 C 5.521491 5.623371 5.035701 3.034793 3.766247 13 C 4.248054 5.827274 3.040923 2.348629 3.204306 14 C 3.325334 4.913015 2.886868 1.407364 1.953938 15 C 4.541807 3.622569 2.372566 2.469363 2.546948 16 C 5.040505 2.347838 3.638244 2.784466 2.511230 17 C 6.325278 1.347829 4.097785 4.171323 3.838004 18 C 7.067122 2.375728 3.629660 5.066319 4.842852 19 C 6.726400 3.621786 2.366824 4.889981 4.854918 20 C 5.563290 4.080034 1.369751 3.777805 3.901518 21 C 2.809286 5.821978 2.907094 2.390288 2.675183 22 C 1.771713 6.665188 4.217979 2.859217 2.953497 23 C 1.686201 8.393033 6.638503 4.421453 4.326795 24 C 2.561186 8.548284 6.102937 4.890372 4.838924 25 C 3.992132 9.780992 7.107038 6.350531 6.276071 26 C 4.677874 10.857290 8.460768 7.292763 7.187090 27 C 6.056978 12.038761 9.476564 8.634321 8.521097 28 C 6.763018 12.250416 9.331211 9.128308 9.031121 29 C 6.317428 11.315075 8.128068 8.403410 8.333417 30 C 5.009496 10.053577 6.926144 7.019955 6.965314 31 C 8.186867 13.562966 10.574984 10.553093 10.448901 32 H 8.280545 5.807084 5.488357 5.613434 6.165931 33 H 4.947531 6.005766 5.625630 2.731003 3.452470 34 H 4.736218 2.556481 4.537979 2.428848 2.003295 35 H 8.055257 2.597692 4.538407 6.107041 5.820122 36 H 3.757425 6.123212 2.237683 3.373002 3.643408 37 H 2.417676 9.153750 7.705794 5.191091 5.050748 38 H 4.387461 10.889216 8.844109 7.133321 7.015842 39 H 6.741174 12.893811 10.501515 9.414522 9.286398 40 H 7.152684 11.674419 8.259693 9.037133 8.979694 41 H 4.967050 9.385073 5.987749 6.596447 6.573186 42 H 4.919031 6.234867 2.383885 3.301612 4.069230 43 H 3.885881 6.718940 3.932938 2.528679 3.469407 6 7 8 9 10 6 N 0.000000 7 N 2.265762 0.000000 8 N 2.189957 1.351844 0.000000 9 N 8.003997 6.944360 6.027294 0.000000 10 N 15.553134 14.379589 13.528454 7.606355 0.000000 11 C 1.359756 1.320848 2.079108 8.015949 15.532824 12 C 1.320945 2.208769 1.346755 6.780844 14.296090 13 C 3.596291 2.432958 1.442457 4.666999 12.107432 14 C 4.353325 3.399858 2.485608 3.778650 11.377151 15 C 4.515090 3.327577 2.965289 4.660265 12.084610 16 C 4.481630 3.859212 3.561338 5.589929 12.937379 17 C 5.204470 4.497194 4.561848 6.633327 13.733007 18 C 5.928825 4.742796 5.072220 6.879625 13.716094 19 C 5.917236 4.287574 4.645745 6.168615 12.948635 20 C 5.247124 3.549843 3.624420 5.064092 12.146987 21 C 5.775480 4.615621 3.772342 2.380374 9.936245 22 C 6.734066 5.845775 4.844078 1.341216 8.902670 23 C 8.431243 7.963134 6.793823 2.306401 7.769465 24 C 8.852400 8.023468 6.990186 1.340627 6.858036 25 C 10.276508 9.335582 8.355817 2.439165 5.386648 26 C 11.255034 10.488204 9.428246 3.717788 4.829580 27 C 12.577645 11.715155 10.699232 4.860178 3.505971 28 C 13.001476 11.913121 11.012218 5.061603 2.592614 29 C 12.172364 10.918660 10.116541 4.219349 3.511580 30 C 10.803392 9.595835 8.765699 2.834613 4.832458 31 C 14.406296 13.266379 12.395225 6.459615 1.162916 32 H 2.151248 2.098580 3.121158 8.970618 16.458400 33 H 2.151259 3.234484 2.132981 6.556919 13.968575 34 H 4.281597 4.204921 3.671523 5.783705 13.150509 35 H 6.767551 5.646780 6.084828 7.802050 14.386626 36 H 6.292558 4.780237 4.190453 2.555433 9.735005 37 H 9.138832 8.854594 7.634112 3.343619 7.707628 38 H 11.086664 10.534801 9.390808 4.075882 5.627463 39 H 13.363862 12.611328 11.547840 5.822446 3.487556 40 H 12.682197 11.274687 10.577217 4.857481 3.497058 41 H 10.226958 8.864734 8.140083 2.474760 5.651083 42 H 4.208329 2.499051 2.053315 4.780701 11.992988 43 H 3.974879 3.227510 2.075835 4.544568 11.805331 11 12 13 14 15 11 C 0.000000 12 C 2.087282 0.000000 13 C 3.466708 2.518518 0.000000 14 C 4.330720 3.268367 1.550143 0.000000 15 C 4.204539 3.793492 2.569854 1.571706 0.000000 16 C 4.352436 3.976273 3.590736 2.565888 1.398286 17 C 4.868764 4.988746 4.742383 3.841037 2.401245 18 C 5.292036 5.764258 5.138084 4.376596 2.804917 19 C 5.132203 5.609205 4.469442 3.871749 2.422186 20 C 4.586450 4.695508 3.193158 2.603188 1.397635 21 C 5.683084 4.641672 2.494133 1.475763 2.438520 22 C 6.832972 5.505509 3.564197 2.566813 3.627388 23 C 8.803561 7.142162 5.618206 4.726668 5.851542 24 C 9.018203 7.580491 5.670214 4.789979 5.774616 25 C 10.385355 9.006477 6.990893 6.160705 7.052504 26 C 11.478657 9.959098 8.099566 7.291486 8.261776 27 C 12.749479 11.284848 9.338087 8.553131 9.460093 28 C 13.030055 11.738533 9.606890 8.840039 9.613529 29 C 12.085230 10.950137 8.699532 7.940610 8.603438 30 C 10.740724 9.580942 7.358947 6.566789 7.271112 31 C 14.405496 13.146798 10.979802 10.235045 10.968381 32 H 1.081456 3.131212 4.454102 5.289117 4.958142 33 H 3.147581 1.079933 2.846519 3.373925 4.185062 34 H 4.482433 3.731579 3.814582 2.784182 2.177627 35 H 6.089361 6.726151 6.214252 5.460575 3.889548 36 H 5.974492 5.258524 2.900990 2.194430 2.683375 37 H 9.620791 7.851649 6.527454 5.670730 6.811072 38 H 11.436984 9.781222 8.133852 7.334502 8.398609 39 H 13.606932 12.059543 10.211955 9.437866 10.390977 40 H 12.487440 11.500591 9.159175 8.436814 8.975260 41 H 10.052360 9.055032 6.737157 5.961131 6.536546 42 H 3.745999 3.333459 1.087373 2.179485 2.839245 43 H 4.100000 2.763278 1.092240 2.154068 3.502012 16 17 18 19 20 16 C 0.000000 17 C 1.387163 0.000000 18 C 2.433338 1.397550 0.000000 19 C 2.789860 2.388319 1.381875 0.000000 20 C 2.398354 2.732294 2.381210 1.368190 0.000000 21 C 3.554858 4.692531 4.998264 4.285557 3.011544 22 C 4.500866 5.673282 6.097550 5.497081 4.304394 23 C 6.436989 7.627626 8.230318 7.794614 6.670339 24 C 6.556158 7.642932 8.014050 7.408257 6.319331 25 C 7.866038 8.865320 9.116730 8.449633 7.435985 26 C 8.987590 10.023838 10.369173 9.770478 8.747430 27 C 10.216547 11.191197 11.446041 10.803096 9.834770 28 C 10.456289 11.330539 11.415136 10.679228 9.791166 29 C 9.517186 10.326803 10.296548 9.490663 8.645016 30 C 8.188672 9.054265 9.091771 8.304771 7.392519 31 C 11.817868 12.645218 12.668865 11.912980 11.075936 32 H 5.010570 5.269629 5.548306 5.459366 5.145977 33 H 4.303186 5.456389 6.375780 6.270037 5.273561 34 H 1.083160 2.130338 3.399720 3.871886 3.399003 35 H 3.398938 2.142775 1.089557 2.176273 3.385711 36 H 3.961488 4.883339 4.879380 3.929146 2.710422 37 H 7.289803 8.484720 9.166794 8.803704 7.696399 38 H 9.029224 10.133226 10.616348 10.105545 9.040701 39 H 11.096980 12.096141 12.411659 11.810661 10.830788 40 H 9.934102 10.646668 10.476414 9.606971 8.851489 41 H 7.524387 8.320988 8.244462 7.385206 6.512822 42 H 4.063048 5.029706 5.129469 4.214933 2.958590 43 H 4.455115 5.698035 6.177775 5.517330 4.205143 21 22 23 24 25 21 C 0.000000 22 C 1.383330 0.000000 23 C 3.793094 2.425530 0.000000 24 C 3.531101 2.224938 1.402976 0.000000 25 C 4.810277 3.607015 2.554178 1.471592 0.000000 26 C 6.026329 4.730741 3.019561 2.507888 1.402106 27 C 7.226123 5.989007 4.404363 3.777430 2.422030 28 C 7.421981 6.334057 5.216913 4.265436 2.794041 29 C 6.480430 5.552987 4.971074 3.758664 2.422542 30 C 5.114038 4.168621 3.795670 2.479924 1.402465 31 C 8.802091 7.748124 6.621217 5.695121 4.223746 32 H 6.614412 7.816857 9.845045 10.016268 11.364982 33 H 4.643949 5.257745 6.579169 7.189707 8.634340 34 H 3.872682 4.593905 6.232690 6.581901 7.955511 35 H 6.031769 7.088535 9.167467 8.920167 9.962094 36 H 1.084775 2.089435 4.460431 3.871191 4.930294 37 H 4.838720 3.487936 1.081427 2.238866 2.943661 38 H 6.207424 4.844999 2.714882 2.746571 2.167919 39 H 8.159592 6.876680 5.057625 4.652964 3.405227 40 H 6.962375 6.194914 5.916016 4.626378 3.406219 41 H 4.487688 3.782612 4.071366 2.671598 2.150371 42 H 2.702090 3.896557 6.099832 5.910756 7.106864 43 H 2.764560 3.476381 5.199686 5.371625 6.685410 26 27 28 29 30 26 C 0.000000 27 C 1.386148 0.000000 28 C 2.410551 1.401869 0.000000 29 C 2.793839 2.431214 1.402492 0.000000 30 C 2.419102 2.792392 2.409544 1.385235 0.000000 31 C 3.716734 2.450520 1.429706 2.451931 3.716420 32 H 12.489803 13.745065 13.978200 12.989921 11.658741 33 H 9.472484 10.825519 11.394759 10.716918 9.349630 34 H 8.961629 10.245545 10.625806 9.800684 8.452683 35 H 11.211339 12.242931 12.158862 11.022962 9.872212 36 H 6.255808 7.329579 7.320314 6.230975 4.931290 37 H 2.888469 4.221282 5.268685 5.308304 4.318862 38 H 1.084187 2.129237 3.385576 3.877897 3.409658 39 H 2.147270 1.084098 2.159548 3.413220 3.876478 40 H 3.878101 3.413202 2.160121 1.084273 2.147381 41 H 3.398354 3.876268 3.395391 2.145082 1.083930 42 H 8.300865 9.453973 9.572895 8.563958 7.277322 43 H 7.682787 8.934921 9.302688 8.504766 7.181413 31 32 33 34 35 31 C 0.000000 32 H 15.340418 0.000000 33 H 12.813005 4.163400 0.000000 34 H 12.014062 5.214509 3.834206 0.000000 35 H 13.369813 6.200869 7.359506 4.265813 0.000000 36 H 8.638011 6.812798 5.428846 4.515864 5.861106 37 H 6.600224 10.677228 7.182715 6.975929 10.087583 38 H 4.577789 12.477154 9.191439 8.874187 11.487249 39 H 2.674023 14.621443 11.534182 11.057599 13.210297 40 H 2.675913 13.342859 11.353873 10.318298 11.144746 41 H 4.594056 10.924687 8.935847 7.903401 9.010631 42 H 10.896621 4.588407 3.829238 4.521666 6.169268 43 H 10.676934 5.127152 2.756224 4.497563 7.261161 36 37 38 39 40 36 H 0.000000 37 H 5.538607 0.000000 38 H 6.608660 2.219104 0.000000 39 H 8.328977 4.662877 2.450620 0.000000 40 H 6.555919 6.332676 4.962126 4.308364 0.000000 41 H 4.126646 4.803694 4.304214 4.960363 2.476862 42 H 2.682947 7.072953 8.464503 10.380775 8.908523 43 H 3.309875 6.028376 7.635165 9.749759 9.043484 41 42 43 41 H 0.000000 42 H 6.550308 0.000000 43 H 6.682945 1.780026 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150074 0.0582897 0.0551257 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.4355005211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-4195.chk" B after Tr= 0.031386 -0.008302 0.003481 Rot= 0.999999 0.000029 -0.000175 -0.001434 Ang= 0.17 deg. B after Tr= 0.020228 -0.019552 0.009735 Rot= 1.000000 0.000588 -0.000335 -0.000692 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2844 1273. Error on total polarization charges = 0.00898 SCF Done: E(RAPF) = -1753.54283358 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000523180 -0.000606558 -0.000381321 2 9 0.000273434 0.000601452 0.000476320 3 9 0.000592233 -0.001176514 0.001173550 4 8 0.001237472 -0.000839428 -0.000455711 5 1 -0.001359549 0.000155729 -0.000496959 6 7 -0.000503282 0.000920390 0.000809108 7 7 -0.000539807 -0.000938171 -0.000501388 8 7 -0.000144279 0.000519820 0.001847721 9 7 -0.000322719 -0.000519761 0.000626590 10 7 0.000137386 0.000025641 -0.000496178 11 6 0.000753061 0.000332077 -0.001160852 12 6 0.000285678 -0.000314604 -0.000468810 13 6 -0.000267737 -0.000144680 -0.000875993 14 6 -0.000129180 0.001309701 -0.000934406 15 6 0.000579573 0.000165729 0.001002091 16 6 -0.000512621 -0.000086068 0.000459164 17 6 -0.000287165 0.000002404 -0.000470781 18 6 0.000083910 -0.000153628 -0.000114039 19 6 -0.000597878 -0.001064934 -0.000244802 20 6 0.000730394 -0.000548569 -0.000446133 21 6 -0.000029743 0.000647099 0.000508923 22 6 0.000782301 0.000779849 -0.000342506 23 6 0.000566122 0.000040207 0.000936840 24 6 -0.000503506 0.000288709 -0.000439739 25 6 0.000066703 -0.000300971 -0.000172135 26 6 -0.000108911 0.000679267 0.000060508 27 6 0.000096012 0.000295306 -0.000540534 28 6 -0.000070484 0.000389424 0.000195960 29 6 0.000122014 -0.000802202 -0.000122226 30 6 0.000019570 -0.000049025 0.000072637 31 6 -0.000226986 -0.000175361 0.000834724 32 1 0.000066216 0.000069365 -0.000240707 33 1 -0.000101549 -0.000233336 0.000023698 34 1 0.000228262 -0.000105361 -0.000392396 35 1 -0.000021018 0.000058092 -0.000035438 36 1 -0.000182705 0.000452681 -0.000284656 37 1 -0.000069553 0.000039268 0.000244556 38 1 0.000094127 -0.000265045 -0.000124478 39 1 -0.000053561 0.000019242 0.000266982 40 1 -0.000057248 0.000140160 0.000188635 41 1 0.000085001 -0.000064817 -0.000253227 42 1 -0.000191856 0.000660776 -0.000148542 43 1 0.000005045 -0.000203355 0.000415952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847721 RMS 0.000527230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003371148 RMS 0.000573494 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= -3.01D-04 DEPred=-7.01D-04 R= 4.30D-01 Trust test= 4.30D-01 RLast= 1.72D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00880 0.01121 0.01134 0.01176 Eigenvalues --- 0.01414 0.01507 0.01551 0.01608 0.01689 Eigenvalues --- 0.01691 0.01731 0.01785 0.01820 0.01950 Eigenvalues --- 0.02032 0.02067 0.02067 0.02092 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02176 0.02203 Eigenvalues --- 0.02203 0.02206 0.02215 0.02251 0.02260 Eigenvalues --- 0.02279 0.02314 0.02447 0.02460 0.02510 Eigenvalues --- 0.02548 0.03260 0.04381 0.05486 0.06616 Eigenvalues --- 0.07221 0.07555 0.09452 0.11672 0.12863 Eigenvalues --- 0.15983 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16009 0.16162 Eigenvalues --- 0.16291 0.17121 0.19572 0.22002 0.22130 Eigenvalues --- 0.22214 0.22983 0.23470 0.23602 0.23686 Eigenvalues --- 0.23865 0.24085 0.24684 0.24965 0.24972 Eigenvalues --- 0.24988 0.24998 0.24999 0.25000 0.25327 Eigenvalues --- 0.26312 0.26813 0.27625 0.28036 0.34289 Eigenvalues --- 0.34348 0.34949 0.34950 0.35059 0.35293 Eigenvalues --- 0.35350 0.35366 0.35432 0.35506 0.35524 Eigenvalues --- 0.35643 0.35786 0.35802 0.35897 0.38363 Eigenvalues --- 0.39741 0.40985 0.41582 0.42218 0.42355 Eigenvalues --- 0.43718 0.44093 0.44861 0.45357 0.45599 Eigenvalues --- 0.46507 0.46599 0.46638 0.47304 0.48141 Eigenvalues --- 0.48279 0.49875 0.51525 0.52048 0.52230 Eigenvalues --- 0.53778 0.53906 0.54233 0.55541 0.57250 Eigenvalues --- 0.59429 0.63209 1.26325 RFO step: Lambda=-1.63707637D-04 EMin= 2.30282144D-03 Quartic linear search produced a step of -0.26346. Iteration 1 RMS(Cart)= 0.02512444 RMS(Int)= 0.00011539 Iteration 2 RMS(Cart)= 0.00021926 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34805 0.00078 0.00224 -0.00100 0.00124 3.34929 R2 3.18646 0.00089 0.00360 -0.00245 0.00115 3.18761 R3 2.54703 -0.00077 -0.00206 0.00159 -0.00047 2.54656 R4 2.58845 0.00047 -0.00370 0.00540 0.00170 2.59015 R5 1.82490 0.00132 0.00086 0.00083 0.00168 1.82659 R6 2.65953 0.00075 0.00239 -0.00234 0.00005 2.65958 R7 2.56957 -0.00033 0.00002 -0.00056 -0.00053 2.56903 R8 2.49622 0.00006 -0.00043 -0.00005 -0.00048 2.49574 R9 2.55462 0.00066 0.00081 -0.00065 0.00016 2.55477 R10 2.49604 0.00004 -0.00023 0.00031 0.00008 2.49612 R11 2.54500 0.00029 0.00058 0.00006 0.00064 2.54564 R12 2.72585 -0.00043 -0.00083 0.00018 -0.00064 2.72521 R13 2.53453 0.00030 -0.00146 0.00235 0.00089 2.53542 R14 2.53342 -0.00048 0.00143 -0.00234 -0.00091 2.53251 R15 2.19759 -0.00048 -0.00009 -0.00019 -0.00028 2.19731 R16 2.04366 0.00025 0.00021 0.00011 0.00032 2.04398 R17 2.04078 0.00022 0.00022 0.00017 0.00039 2.04117 R18 2.92935 -0.00046 -0.00117 0.00072 -0.00045 2.92890 R19 2.05484 0.00057 0.00045 0.00048 0.00093 2.05577 R20 2.06403 0.00038 0.00033 0.00055 0.00088 2.06492 R21 2.97009 -0.00269 0.00007 -0.00685 -0.00678 2.96331 R22 2.78879 0.00111 -0.00025 0.00244 0.00219 2.79098 R23 2.64238 0.00023 -0.00020 0.00080 0.00062 2.64299 R24 2.64115 -0.00257 -0.00032 -0.00336 -0.00367 2.63747 R25 2.62136 0.00029 0.00035 0.00003 0.00040 2.62175 R26 2.04687 0.00011 0.00017 0.00002 0.00019 2.04707 R27 2.64099 -0.00033 0.00143 -0.00271 -0.00128 2.63971 R28 2.61136 -0.00021 -0.00338 0.00394 0.00054 2.61191 R29 2.05896 0.00006 -0.00024 0.00044 0.00020 2.05916 R30 2.58550 0.00000 -0.00182 0.00233 0.00050 2.58600 R31 2.61412 0.00049 0.00109 -0.00062 0.00047 2.61459 R32 2.04993 0.00041 0.00013 0.00049 0.00062 2.05055 R33 2.65124 -0.00023 -0.00251 0.00276 0.00025 2.65149 R34 2.04360 0.00011 -0.00001 0.00028 0.00027 2.04387 R35 2.78091 -0.00014 0.00009 -0.00038 -0.00029 2.78062 R36 2.64960 -0.00027 -0.00006 -0.00042 -0.00048 2.64912 R37 2.65028 -0.00023 0.00017 -0.00080 -0.00063 2.64965 R38 2.61944 0.00008 -0.00032 0.00069 0.00037 2.61981 R39 2.04882 0.00029 0.00032 0.00026 0.00058 2.04940 R40 2.64915 -0.00023 0.00021 -0.00080 -0.00059 2.64856 R41 2.04865 0.00020 0.00021 0.00019 0.00040 2.04905 R42 2.65033 -0.00019 -0.00006 -0.00031 -0.00037 2.64996 R43 2.70175 0.00028 -0.00010 0.00077 0.00066 2.70242 R44 2.61771 0.00020 -0.00015 0.00069 0.00054 2.61825 R45 2.04898 0.00017 0.00024 0.00008 0.00032 2.04930 R46 2.04833 0.00016 0.00008 0.00031 0.00039 2.04872 A1 1.55422 0.00010 -0.00078 0.00182 0.00102 1.55524 A2 1.91008 -0.00071 -0.00211 -0.00128 -0.00339 1.90669 A3 1.78480 0.00099 0.00167 -0.00087 0.00079 1.78559 A4 1.78255 0.00100 0.00185 -0.00095 0.00089 1.78344 A5 1.91754 -0.00076 -0.00130 0.00042 -0.00088 1.91667 A6 2.11260 0.00012 -0.00032 -0.00002 -0.00033 2.11226 A7 2.25261 0.00064 0.00155 -0.00041 0.00115 2.25376 A8 1.95689 0.00065 0.00003 0.00201 0.00204 1.95893 A9 2.01391 -0.00106 -0.00200 0.00118 -0.00083 2.01308 A10 2.14983 0.00049 0.00084 -0.00051 0.00032 2.15015 A11 2.11940 0.00057 0.00117 -0.00062 0.00054 2.11994 A12 1.92596 -0.00016 -0.00022 0.00024 0.00002 1.92598 A13 2.21646 -0.00001 0.00021 -0.00101 -0.00079 2.21566 A14 2.14076 0.00017 0.00001 0.00077 0.00078 2.14154 A15 1.95945 0.00025 0.00071 0.00023 0.00093 1.96038 A16 1.87948 -0.00017 -0.00041 -0.00195 -0.00235 1.87713 A17 1.90562 0.00020 0.00125 0.00102 0.00226 1.90788 A18 1.92360 -0.00032 -0.00075 -0.00204 -0.00279 1.92081 A19 1.88423 -0.00013 -0.00068 0.00127 0.00059 1.88482 A20 1.91123 0.00018 -0.00011 0.00155 0.00144 1.91268 A21 1.83334 0.00033 0.00054 0.00296 0.00352 1.83686 A22 1.95223 -0.00007 -0.00116 0.00141 0.00026 1.95250 A23 1.95447 0.00089 0.00161 0.00444 0.00606 1.96053 A24 1.93396 -0.00042 -0.00203 -0.00184 -0.00389 1.93007 A25 1.93737 -0.00027 0.00183 -0.00352 -0.00171 1.93566 A26 1.85444 -0.00047 -0.00080 -0.00347 -0.00430 1.85015 A27 2.08408 0.00253 0.00136 0.00459 0.00596 2.09004 A28 2.13598 -0.00337 -0.00368 -0.00346 -0.00714 2.12884 A29 2.06197 0.00083 0.00216 -0.00114 0.00104 2.06301 A30 2.07866 -0.00063 0.00108 -0.00275 -0.00164 2.07702 A31 2.13258 0.00046 -0.00095 0.00275 0.00179 2.13438 A32 2.07087 0.00016 -0.00034 -0.00008 -0.00043 2.07044 A33 2.06433 0.00033 0.00083 -0.00018 0.00063 2.06497 A34 2.09153 -0.00026 0.00029 -0.00149 -0.00121 2.09032 A35 2.12600 -0.00007 -0.00110 0.00152 0.00044 2.12644 A36 2.06772 -0.00017 -0.00453 0.00540 0.00086 2.06859 A37 2.06749 0.00012 0.00261 -0.00310 -0.00049 2.06700 A38 2.14652 0.00005 0.00182 -0.00231 -0.00049 2.14603 A39 2.09378 0.00017 0.00952 -0.01142 -0.00192 2.09185 A40 2.06006 -0.00208 0.00223 -0.00751 -0.00528 2.05478 A41 2.08813 0.00223 0.00520 -0.00081 0.00439 2.09252 A42 2.13394 -0.00013 -0.00740 0.00862 0.00120 2.13513 A43 2.22885 0.00181 0.00144 0.00284 0.00428 2.23313 A44 2.04461 -0.00118 -0.00005 -0.00346 -0.00351 2.04110 A45 2.00972 -0.00063 -0.00139 0.00061 -0.00077 2.00894 A46 1.96773 -0.00068 0.00013 -0.00235 -0.00224 1.96550 A47 2.18865 0.00128 0.00027 0.00282 0.00309 2.19174 A48 2.12529 -0.00059 -0.00037 -0.00024 -0.00061 2.12468 A49 1.94922 -0.00021 -0.00036 -0.00033 -0.00070 1.94853 A50 2.09721 0.00034 0.00030 0.00118 0.00148 2.09869 A51 2.23675 -0.00013 0.00003 -0.00085 -0.00082 2.23592 A52 1.99662 0.00015 0.00098 -0.00108 -0.00011 1.99651 A53 2.09844 -0.00024 -0.00145 0.00126 -0.00019 2.09825 A54 2.18803 0.00010 0.00048 -0.00014 0.00034 2.18837 A55 2.12110 0.00037 0.00032 0.00102 0.00134 2.12244 A56 2.08148 -0.00015 0.00017 -0.00078 -0.00061 2.08087 A57 2.08060 -0.00022 -0.00049 -0.00023 -0.00073 2.07988 A58 2.10494 0.00015 0.00032 0.00015 0.00048 2.10542 A59 2.10903 -0.00018 -0.00056 -0.00013 -0.00069 2.10834 A60 2.06920 0.00002 0.00024 -0.00003 0.00021 2.06941 A61 2.08873 0.00021 0.00033 0.00031 0.00064 2.08938 A62 2.09877 0.00009 0.00021 0.00046 0.00067 2.09944 A63 2.09568 -0.00030 -0.00055 -0.00077 -0.00131 2.09436 A64 2.09806 -0.00044 -0.00075 -0.00068 -0.00142 2.09664 A65 2.09195 0.00009 0.00019 0.00020 0.00040 2.09234 A66 2.09318 0.00035 0.00055 0.00048 0.00103 2.09421 A67 2.08765 0.00031 0.00053 0.00055 0.00108 2.08873 A68 2.09546 -0.00033 -0.00060 -0.00079 -0.00139 2.09407 A69 2.10007 0.00002 0.00007 0.00024 0.00031 2.10038 A70 2.10638 -0.00002 0.00006 -0.00011 -0.00005 2.10633 A71 2.08006 -0.00022 -0.00069 -0.00033 -0.00102 2.07905 A72 2.09674 0.00024 0.00063 0.00044 0.00107 2.09781 A73 3.13660 0.00043 0.00200 0.01257 0.01457 3.15117 A74 3.14088 0.00003 0.00019 0.00093 0.00113 3.14200 D1 0.00188 -0.00033 -0.00356 -0.00665 -0.01021 -0.00833 D2 3.08496 -0.00021 -0.00296 -0.00230 -0.00526 3.07970 D3 -0.00868 0.00037 0.00387 0.00703 0.01091 0.00223 D4 3.13144 0.00008 0.00007 0.00265 0.00272 3.13416 D5 -2.91319 0.00052 0.00086 0.01217 0.01304 -2.90015 D6 -0.81404 0.00017 -0.00188 0.01256 0.01067 -0.80337 D7 1.26550 0.00014 -0.00261 0.01213 0.00951 1.27501 D8 0.00539 -0.00022 -0.00123 -0.00369 -0.00492 0.00047 D9 3.13668 0.00001 -0.00024 0.00103 0.00079 3.13747 D10 -0.00536 0.00008 0.00027 0.00118 0.00144 -0.00392 D11 3.13984 0.00001 -0.00024 -0.00004 -0.00028 3.13956 D12 -0.00051 -0.00019 -0.00135 -0.00348 -0.00483 -0.00534 D13 -3.11309 -0.00013 0.00045 -0.00326 -0.00279 -3.11589 D14 -0.00310 0.00026 0.00162 0.00451 0.00613 0.00303 D15 -3.13459 0.00004 0.00066 -0.00013 0.00053 -3.13406 D16 0.00395 0.00007 0.00070 0.00149 0.00219 0.00614 D17 -3.14107 0.00013 0.00118 0.00264 0.00383 -3.13724 D18 3.11353 -0.00001 -0.00136 0.00125 -0.00010 3.11343 D19 -0.03149 0.00005 -0.00087 0.00241 0.00154 -0.02995 D20 1.79018 -0.00026 -0.00107 -0.00543 -0.00650 1.78368 D21 -0.33036 0.00010 -0.00031 -0.00171 -0.00201 -0.33237 D22 -2.40411 -0.00013 -0.00064 -0.00301 -0.00364 -2.40775 D23 -1.31627 -0.00017 0.00119 -0.00517 -0.00398 -1.32025 D24 2.84637 0.00019 0.00196 -0.00145 0.00051 2.84688 D25 0.77262 -0.00004 0.00163 -0.00276 -0.00113 0.77150 D26 0.00581 0.00020 0.00220 0.00432 0.00651 0.01232 D27 -3.07969 0.00001 0.00160 0.00003 0.00164 -3.07805 D28 -0.01275 0.00008 0.00081 0.00115 0.00195 -0.01080 D29 -3.13993 -0.00005 -0.00080 -0.00106 -0.00186 3.14140 D30 1.13490 -0.00020 0.00059 0.00591 0.00650 1.14140 D31 -0.97631 -0.00009 0.00275 0.00342 0.00617 -0.97014 D32 -3.03254 0.00093 0.00389 0.01114 0.01502 -3.01752 D33 -3.05319 -0.00046 0.00003 0.00219 0.00223 -3.05096 D34 1.11879 -0.00035 0.00219 -0.00030 0.00190 1.12069 D35 -0.93744 0.00067 0.00333 0.00742 0.01075 -0.92669 D36 -0.96642 -0.00051 -0.00094 0.00366 0.00272 -0.96371 D37 -3.07763 -0.00041 0.00121 0.00117 0.00238 -3.07525 D38 1.14933 0.00061 0.00235 0.00889 0.01123 1.16056 D39 -0.05469 0.00023 0.01386 0.00257 0.01643 -0.03826 D40 3.13962 0.00029 0.01686 0.00257 0.01944 -3.12413 D41 1.98462 0.00033 0.01252 0.00598 0.01849 2.00311 D42 -1.10425 0.00039 0.01553 0.00597 0.02150 -1.08275 D43 -2.19239 -0.00053 0.01310 -0.00146 0.01164 -2.18075 D44 1.00192 -0.00047 0.01611 -0.00146 0.01465 1.01657 D45 0.10669 0.00036 0.00477 0.00285 0.00762 0.11431 D46 -3.03268 0.00041 0.00533 0.00589 0.01122 -3.02146 D47 -1.93625 -0.00045 0.00184 -0.00140 0.00044 -1.93580 D48 1.20757 -0.00040 0.00240 0.00164 0.00404 1.21161 D49 2.24297 0.00050 0.00377 0.00496 0.00873 2.25170 D50 -0.89640 0.00055 0.00433 0.00801 0.01233 -0.88407 D51 -3.11307 0.00014 0.00100 0.00230 0.00332 -3.10976 D52 -0.02189 -0.00008 -0.00329 0.00038 -0.00291 -0.02479 D53 -0.02197 -0.00005 -0.00209 0.00222 0.00017 -0.02180 D54 3.06922 -0.00027 -0.00638 0.00030 -0.00606 3.06316 D55 0.06828 -0.00030 -0.00100 -0.00817 -0.00916 0.05912 D56 -3.12300 0.00008 -0.00005 -0.00116 -0.00119 -3.12420 D57 -3.02123 -0.00029 0.00199 -0.00834 -0.00634 -3.02758 D58 0.07067 0.00009 0.00294 -0.00133 0.00162 0.07230 D59 3.13900 0.00001 -0.00102 0.00345 0.00243 3.14143 D60 -0.05798 0.00000 -0.00061 0.00020 -0.00040 -0.05838 D61 0.04601 0.00022 0.00315 0.00521 0.00836 0.05438 D62 3.13222 0.00020 0.00355 0.00197 0.00553 3.13775 D63 -3.10722 -0.00003 0.00225 -0.00610 -0.00385 -3.11107 D64 0.09062 0.00000 0.00402 -0.00572 -0.00169 0.08893 D65 0.09060 -0.00004 0.00182 -0.00285 -0.00103 0.08957 D66 -2.99474 -0.00000 0.00360 -0.00247 0.00112 -2.99362 D67 -0.04187 0.00006 -0.00084 0.00358 0.00275 -0.03912 D68 3.04077 0.00002 -0.00268 0.00317 0.00049 3.04126 D69 3.05280 0.00017 -0.00063 0.00536 0.00475 3.05755 D70 -0.03833 -0.00009 -0.00151 -0.00159 -0.00311 -0.04144 D71 0.07930 0.00001 -0.00022 0.00055 0.00034 0.07964 D72 -3.12577 0.00015 0.00045 0.00522 0.00567 -3.12009 D73 -3.06447 -0.00004 -0.00076 -0.00244 -0.00321 -3.06768 D74 0.01364 0.00010 -0.00010 0.00222 0.00213 0.01577 D75 0.01423 -0.00034 -0.00359 -0.00633 -0.00992 0.00431 D76 3.14054 -0.00022 -0.00189 -0.00398 -0.00588 3.13466 D77 -3.12574 -0.00002 0.00058 -0.00152 -0.00093 -3.12668 D78 0.00057 0.00010 0.00228 0.00083 0.00310 0.00368 D79 -3.05686 0.00006 0.00254 -0.00144 0.00110 -3.05576 D80 0.08427 0.00005 0.00245 -0.00178 0.00068 0.08494 D81 0.10083 -0.00008 0.00074 -0.00390 -0.00316 0.09768 D82 -3.04122 -0.00009 0.00065 -0.00423 -0.00358 -3.04480 D83 -3.13928 0.00000 0.00019 -0.00009 0.00010 -3.13918 D84 0.00901 0.00001 0.00053 -0.00015 0.00037 0.00938 D85 0.00277 0.00002 0.00028 0.00024 0.00052 0.00329 D86 -3.13212 0.00003 0.00061 0.00018 0.00079 -3.13133 D87 3.13967 -0.00000 -0.00014 -0.00005 -0.00019 3.13948 D88 -0.00051 -0.00001 -0.00030 0.00016 -0.00014 -0.00065 D89 -0.00238 -0.00002 -0.00023 -0.00037 -0.00060 -0.00298 D90 3.14063 -0.00002 -0.00038 -0.00017 -0.00055 3.14008 D91 -0.00124 -0.00000 -0.00011 0.00008 -0.00003 -0.00127 D92 -3.14054 0.00000 0.00004 0.00000 0.00004 -3.14050 D93 3.13380 -0.00001 -0.00043 0.00014 -0.00030 3.13351 D94 -0.00550 -0.00001 -0.00029 0.00006 -0.00023 -0.00573 D95 -0.00072 -0.00001 -0.00012 -0.00027 -0.00040 -0.00111 D96 -3.14142 -0.00001 -0.00006 -0.00014 -0.00020 3.14156 D97 3.13859 -0.00001 -0.00027 -0.00020 -0.00046 3.13813 D98 -0.00211 -0.00001 -0.00020 -0.00007 -0.00027 -0.00238 D99 0.00111 0.00001 0.00018 0.00014 0.00032 0.00142 D100 -3.14136 0.00001 0.00013 0.00017 0.00030 -3.14107 D101 -3.14137 0.00001 0.00011 0.00001 0.00012 -3.14125 D102 -0.00066 0.00000 0.00006 0.00004 0.00010 -0.00056 D103 0.00046 0.00000 0.00000 0.00018 0.00018 0.00064 D104 3.14062 0.00000 0.00016 -0.00002 0.00013 3.14075 D105 -3.14026 0.00001 0.00005 0.00016 0.00021 -3.14005 D106 -0.00010 0.00001 0.00020 -0.00005 0.00016 0.00006 Item Value Threshold Converged? Maximum Force 0.003371 0.000002 NO RMS Force 0.000573 0.000001 NO Maximum Displacement 0.101989 0.000006 NO RMS Displacement 0.025121 0.000004 NO Predicted change in Energy=-1.233420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182213 5.343627 7.727436 2 9 0 -0.344862 7.440632 1.441008 3 9 0 2.960248 10.160316 4.805944 4 8 0 2.701814 5.922596 5.028604 5 1 0 1.753923 5.737480 4.989495 6 7 0 5.183350 6.083199 1.632698 7 7 0 4.923371 8.145014 2.533473 8 7 0 4.746339 7.188394 3.472220 9 7 0 1.871487 7.716793 8.748094 10 7 0 -0.087762 9.169986 15.950064 11 6 0 5.184263 7.430796 1.453390 12 6 0 4.900171 5.970389 2.917729 13 6 0 4.403306 7.533632 4.829733 14 6 0 2.899223 7.312282 5.131301 15 6 0 2.009976 8.105493 4.111965 16 6 0 1.190804 7.409391 3.217249 17 6 0 0.439435 8.125358 2.296577 18 6 0 0.425771 9.522103 2.283573 19 6 0 1.267266 10.198393 3.146645 20 6 0 2.054359 9.497405 4.019435 21 6 0 2.547837 7.831671 6.468487 22 6 0 2.191944 7.110988 7.594652 23 6 0 1.755677 5.494378 9.352450 24 6 0 1.634306 6.839438 9.732972 25 6 0 1.267385 7.315151 11.076177 26 6 0 1.112254 6.430009 12.152116 27 6 0 0.763264 6.900027 13.408794 28 6 0 0.564983 8.273336 13.606448 29 6 0 0.720325 9.167918 12.537791 30 6 0 1.068950 8.687225 11.285969 31 6 0 0.204874 8.762129 14.901232 32 1 0 5.386807 7.901298 0.500751 33 1 0 4.799030 5.055158 3.482376 34 1 0 1.160268 6.327114 3.182621 35 1 0 -0.287278 10.027896 1.633112 36 1 0 2.561490 8.909090 6.596691 37 1 0 1.602389 4.612487 9.959548 38 1 0 1.268574 5.364781 12.021817 39 1 0 0.645736 6.210531 14.237352 40 1 0 0.566802 10.230082 12.693513 41 1 0 1.190507 9.371216 10.453667 42 1 0 4.663530 8.579454 4.978028 43 1 0 4.980651 6.911343 5.517802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.092441 0.000000 3 F 5.686910 5.444560 0.000000 4 O 2.808716 4.945454 4.251427 0.000000 5 H 2.799084 4.460649 4.588070 0.966588 0.000000 6 N 6.833713 5.695657 5.624461 4.209037 4.811297 7 N 6.506840 5.426225 3.616547 4.012497 4.676928 8 N 5.299507 5.487238 3.715005 2.864378 3.655383 9 N 2.601963 7.640810 4.764111 4.212267 4.249537 10 N 9.349086 14.614016 11.595797 11.730540 11.632195 11 C 7.261696 5.529148 4.861701 4.606449 5.209470 12 C 5.559983 5.643820 4.988401 3.048090 3.774299 13 C 4.257471 5.834142 2.997074 2.351609 3.204827 14 C 3.336109 4.915163 2.867207 1.407389 1.952388 15 C 4.552933 3.622335 2.367894 2.466557 2.538327 16 C 5.058859 2.348251 3.636272 2.788317 2.500648 17 C 6.345828 1.347580 4.097862 4.175462 3.831664 18 C 7.083813 2.374092 3.632251 5.066756 4.838324 19 C 6.737176 3.621243 2.370847 4.886935 4.851049 20 C 5.569514 4.078586 1.370650 3.770528 3.894652 21 C 2.812294 5.813447 2.890798 2.396151 2.683906 22 C 1.772369 6.664187 4.203044 2.873472 2.977453 23 C 1.686811 8.413744 6.625155 4.446819 4.369723 24 C 2.561216 8.546065 6.087853 4.910321 4.871262 25 C 3.992228 9.769932 7.090597 6.369453 6.306620 26 C 4.680046 10.856905 8.443726 7.316324 7.224574 27 C 6.059177 12.031131 9.458607 8.656843 8.556723 28 C 6.764718 12.227802 9.313799 9.147209 9.060685 29 C 6.316790 11.280813 8.110707 8.417025 8.355418 30 C 5.008209 10.023778 6.909249 7.033067 6.986828 31 C 8.188979 13.536108 10.557550 10.571965 10.478100 32 H 8.308795 5.826519 5.433787 5.623691 6.166747 33 H 4.995146 6.026384 5.585301 2.746195 3.465494 34 H 4.760983 2.557061 4.535255 2.438780 1.991202 35 H 8.073509 2.595024 4.542117 6.108806 5.817171 36 H 3.759650 6.097895 2.220664 3.376054 3.646142 37 H 2.419315 9.184537 7.692972 5.219132 5.098039 38 H 4.390545 10.902562 8.827669 7.160333 7.058896 39 H 6.744723 12.893442 10.483760 9.439884 9.326023 40 H 7.151848 11.628888 8.243009 9.047848 8.996923 41 H 4.963597 9.344118 5.970883 6.603661 6.586247 42 H 4.918003 6.236299 2.330216 3.302996 4.067279 43 H 3.895057 6.727666 3.891605 2.531805 3.474023 6 7 8 9 10 6 N 0.000000 7 N 2.264965 0.000000 8 N 2.190041 1.351927 0.000000 9 N 8.016604 6.936777 6.031486 0.000000 10 N 15.565984 14.358514 13.527447 7.603867 0.000000 11 C 1.359474 1.320890 2.079954 8.016793 15.523291 12 C 1.320690 2.208435 1.347094 6.798236 14.316377 13 C 3.596284 2.432501 1.442117 4.668748 12.104094 14 C 4.355239 3.396958 2.485907 3.781675 11.376237 15 C 4.506301 3.313769 2.956016 4.654456 12.069558 16 C 4.495555 3.865326 3.571509 5.581046 12.917391 17 C 5.207291 4.490232 4.561739 6.621160 13.703535 18 C 5.906290 4.710332 5.052365 6.865805 13.680668 19 C 5.878994 4.237859 4.611946 6.156270 12.915931 20 C 5.209981 3.502609 3.588556 5.056108 12.125831 21 C 5.778230 4.607133 3.771582 2.380600 9.931655 22 C 6.749056 5.843408 4.850295 1.341686 8.902216 23 C 8.467009 7.972365 6.811083 2.306032 7.774114 24 C 8.875926 8.022173 7.000253 1.340146 6.859242 25 C 10.297174 9.329131 8.362975 2.438488 5.388099 26 C 11.285046 10.487332 9.440461 3.717474 4.834451 27 C 12.604793 11.710212 10.709040 4.859772 3.512123 28 C 13.019090 11.900537 11.016506 5.061650 2.592796 29 C 12.180113 10.899463 10.114934 4.218145 3.506652 30 C 10.811794 9.578973 8.764950 2.833128 4.829578 31 C 14.422756 13.251660 12.398543 6.459987 1.162768 32 H 2.151320 2.099078 3.122188 8.967172 16.439639 33 H 2.150786 3.234669 2.133911 6.586547 14.009132 34 H 4.318211 4.229313 3.699402 5.780270 13.139524 35 H 6.744509 5.613087 6.064848 7.786169 14.344021 36 H 6.284986 4.761516 4.182903 2.554645 9.724823 37 H 9.182740 8.868723 7.655400 3.343165 7.714511 38 H 11.125439 10.541152 9.408295 4.075871 5.634745 39 H 13.397144 12.610359 11.561108 5.822649 3.497109 40 H 12.682697 11.249605 10.571313 4.856456 3.486743 41 H 10.225623 8.841228 8.133219 2.471807 5.646666 42 H 4.206273 2.496418 2.051673 4.770019 11.971177 43 H 3.977556 3.229774 2.077514 4.555264 11.816190 11 12 13 14 15 11 C 0.000000 12 C 2.087531 0.000000 13 C 3.467010 2.519199 0.000000 14 C 4.331567 3.271753 1.549905 0.000000 15 C 4.195156 3.786568 2.563250 1.568117 0.000000 16 C 4.365703 3.989968 3.596625 2.567434 1.398612 17 C 4.868960 4.992784 4.741233 3.840222 2.400547 18 C 5.263650 5.747790 5.124230 4.371593 2.803481 19 C 5.086214 5.579106 4.446177 3.864166 2.421506 20 C 4.544421 4.663931 3.167103 2.593222 1.395690 21 C 5.680020 4.648196 2.493413 1.476924 2.432584 22 C 6.838957 5.523501 3.565603 2.570770 3.626467 23 C 8.826101 7.177748 5.623475 4.736093 5.860484 24 C 9.027922 7.607145 5.673713 4.795725 5.774058 25 C 10.390059 9.031378 6.992839 6.164775 7.048143 26 C 11.491108 9.991670 8.103475 7.298185 8.261790 27 C 12.757688 11.315506 9.340859 8.558573 9.457191 28 C 13.028600 11.762063 9.607841 8.843100 9.605279 29 C 12.075110 10.965441 8.697667 7.940220 8.589907 30 C 10.732847 9.596191 7.357424 6.566605 7.258806 31 C 14.401778 13.169813 10.980489 10.237829 10.958916 32 H 1.081627 3.131614 4.454496 5.289329 4.948288 33 H 3.147831 1.080140 2.848650 3.379768 4.180879 34 H 4.516734 3.766204 3.832226 2.791392 2.179062 35 H 6.059289 6.709935 6.200106 5.455792 3.888151 36 H 5.959684 5.257391 2.899364 2.193452 2.669045 37 H 9.650254 7.893445 6.534006 5.681782 6.823595 38 H 11.458301 9.820370 8.139811 7.343772 8.403983 39 H 13.620460 12.095112 10.216321 9.445222 10.391125 40 H 12.469856 11.510388 9.155799 8.434501 8.957656 41 H 10.035950 9.061876 6.732565 5.957055 6.518494 42 H 3.743481 3.332874 1.087865 2.177613 2.831264 43 H 4.102528 2.766271 1.092707 2.154641 3.496753 16 17 18 19 20 16 C 0.000000 17 C 1.387372 0.000000 18 C 2.433225 1.396873 0.000000 19 C 2.790944 2.388596 1.382163 0.000000 20 C 2.397715 2.731068 2.380363 1.368453 0.000000 21 C 3.548296 4.683635 4.987407 4.275028 3.002672 22 C 4.500331 5.671845 6.094293 5.492893 4.300708 23 C 6.451903 7.644599 8.243801 7.802456 6.674914 24 C 6.555623 7.640764 8.009420 7.402501 6.315516 25 C 7.859866 8.855693 9.104331 8.437450 7.428267 26 C 8.988727 10.022901 10.364384 9.763363 8.742824 27 C 10.213218 11.184260 11.435022 10.790966 9.827174 28 C 10.443826 11.311536 11.392379 10.658637 9.778926 29 C 9.496646 10.297975 10.264561 9.463333 8.628476 30 C 8.170186 9.028906 9.063875 8.280795 7.377664 31 C 11.803280 12.622909 12.642456 11.889569 11.062311 32 H 5.022725 5.267986 5.515191 5.408143 5.102343 33 H 4.316479 5.462446 6.365228 6.248115 5.249306 34 H 1.083260 2.130342 3.399372 3.872924 3.398588 35 H 3.398645 2.141949 1.089662 2.176340 3.385148 36 H 3.943160 4.858841 4.851811 3.903862 2.691755 37 H 7.310996 8.509633 9.187457 8.816480 7.704002 38 H 9.039186 10.143399 10.622008 10.106062 9.040694 39 H 11.098515 12.095091 12.405955 11.802251 10.825598 40 H 9.906829 10.608599 10.434941 9.572584 8.831153 41 H 7.497633 8.285794 8.207194 7.354094 6.493189 42 H 4.065613 5.023879 5.109528 4.184440 2.927338 43 H 4.461338 5.698488 6.166299 5.496937 4.182822 21 22 23 24 25 21 C 0.000000 22 C 1.383579 0.000000 23 C 3.795748 2.427676 0.000000 24 C 3.532129 2.226458 1.403108 0.000000 25 C 4.810110 3.607979 2.554384 1.471439 0.000000 26 C 6.027371 4.732858 3.021180 2.508471 1.401851 27 C 7.226377 5.990817 4.406206 3.778101 2.422306 28 C 7.421406 6.335594 5.218894 4.266536 2.795310 29 C 6.477794 5.552590 4.971242 3.758217 2.422465 30 C 5.111478 4.167909 3.795307 2.479061 1.402132 31 C 8.801501 7.749893 6.623607 5.696572 4.225367 32 H 6.608969 7.820176 9.865645 10.022111 11.364543 33 H 4.657656 5.285276 6.626665 7.229736 8.674440 34 H 3.871169 4.598350 6.254179 6.587434 7.955873 35 H 6.020143 7.084833 9.182300 8.914398 9.947233 36 H 1.085106 2.089417 4.461368 3.870322 4.927590 37 H 4.841955 3.490389 1.081572 2.238675 2.943380 38 H 6.209794 4.847849 2.716538 2.747213 2.167529 39 H 8.160965 6.879466 5.060346 4.654270 3.405827 40 H 6.959011 6.194210 5.916335 4.626104 3.406379 41 H 4.482656 3.779614 4.069639 2.669505 2.149611 42 H 2.693846 3.887396 6.091705 5.900284 7.093637 43 H 2.769366 3.482821 5.206993 5.382458 6.696785 26 27 28 29 30 26 C 0.000000 27 C 1.386344 0.000000 28 C 2.410900 1.401556 0.000000 29 C 2.792579 2.429777 1.402296 0.000000 30 C 2.418079 2.791757 2.410376 1.385520 0.000000 31 C 3.717494 2.450836 1.430057 2.452796 3.717845 32 H 12.497631 13.747627 13.969527 12.971920 11.643989 33 H 9.520868 10.873119 11.435937 10.749474 9.380910 34 H 8.970213 10.249900 10.620655 9.786875 8.440539 35 H 11.205040 12.229223 12.131183 10.984847 9.839431 36 H 6.253709 7.326302 7.316209 6.225235 4.926076 37 H 2.889805 4.223064 5.270475 5.308232 4.318268 38 H 1.084493 2.129795 3.386117 3.876939 3.408806 39 H 2.148027 1.084309 2.158639 3.411774 3.876052 40 H 3.877007 3.411670 2.159238 1.084441 2.147963 41 H 3.397285 3.875833 3.396564 2.146153 1.084133 42 H 8.288499 9.439828 9.557271 8.546647 7.261042 43 H 7.694822 8.947303 9.315543 8.516029 7.192142 31 32 33 34 35 31 C 0.000000 32 H 15.328643 0.000000 33 H 12.854501 4.163662 0.000000 34 H 12.006994 5.247295 3.866304 0.000000 35 H 13.337444 6.164405 7.349722 4.265226 0.000000 36 H 8.633692 6.794008 5.436758 4.503987 5.831323 37 H 6.602486 10.705463 7.236590 7.004438 10.110739 38 H 4.578697 12.495147 9.245650 8.892086 11.493063 39 H 2.673153 14.629786 11.586814 11.067312 13.202638 40 H 2.675799 13.316123 11.381417 10.297690 11.095171 41 H 4.596008 10.900923 8.958164 7.882612 8.967568 42 H 10.880394 4.585742 3.830927 4.535345 6.147922 43 H 10.690286 5.129890 2.760684 4.515497 7.249468 36 37 38 39 40 36 H 0.000000 37 H 5.539809 0.000000 38 H 6.608006 2.220435 0.000000 39 H 8.326586 4.665676 2.451901 0.000000 40 H 6.549431 6.332802 4.961332 4.306560 0.000000 41 H 4.119396 4.802010 4.303104 4.960138 2.478623 42 H 2.673444 7.065618 8.454277 10.367716 8.890246 43 H 3.317730 6.035437 7.646801 9.762846 9.054663 41 42 43 41 H 0.000000 42 H 6.532335 0.000000 43 H 6.691706 1.781717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3147626 0.0583160 0.0551578 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2800.9414233754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.014891 0.003253 0.001537 Rot= 1.000000 -0.000013 0.000087 0.000651 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= 37403883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1928 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3006 857. Error on total polarization charges = 0.00899 SCF Done: E(RAPF) = -1753.54294434 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 0.000284087 -0.000424964 -0.000668662 2 9 0.000336575 0.000343129 0.000300904 3 9 -0.000026352 -0.000082240 0.000297926 4 8 0.000319888 -0.000630957 0.000426052 5 1 -0.000322604 0.000042490 -0.000000741 6 7 0.000035397 0.000535167 0.000617034 7 7 0.000405558 -0.000643263 -0.000295512 8 7 -0.000393236 -0.000126730 0.001199570 9 7 0.000086733 0.000004377 0.000173994 10 7 0.000027936 -0.000418644 -0.000005960 11 6 -0.000180697 0.000437755 -0.001033787 12 6 0.000076467 -0.000257615 -0.000170079 13 6 0.000129405 0.000023872 -0.000407822 14 6 0.000386718 0.000950008 -0.000753396 15 6 -0.000079259 -0.000641633 0.000272673 16 6 -0.000093623 0.000104410 0.000244336 17 6 -0.000365137 -0.000455262 -0.000124117 18 6 0.000130644 0.000543260 0.000069528 19 6 -0.000058485 -0.000815866 -0.000113410 20 6 -0.000061451 0.000562124 -0.000236942 21 6 -0.000326685 0.000055157 0.000489163 22 6 -0.000267082 0.000376209 0.000114157 23 6 -0.000177973 0.000193647 0.000309667 24 6 0.000147479 -0.000061555 -0.000465838 25 6 0.000075176 -0.000224586 -0.000033767 26 6 -0.000089662 0.000180222 0.000177347 27 6 0.000110046 -0.000090473 -0.000441867 28 6 -0.000063738 -0.000251461 0.000351182 29 6 0.000063919 -0.000198020 -0.000194995 30 6 -0.000090199 0.000282935 0.000247625 31 6 -0.000009347 0.000817068 -0.000160386 32 1 0.000048483 0.000040581 -0.000102010 33 1 -0.000038193 -0.000074387 0.000061905 34 1 0.000066767 -0.000079292 -0.000247587 35 1 0.000026750 0.000037263 0.000000076 36 1 0.000022774 0.000068698 -0.000028582 37 1 -0.000034225 0.000036860 0.000048575 38 1 0.000022335 -0.000094878 -0.000037706 39 1 -0.000007857 -0.000025095 0.000058967 40 1 -0.000017775 0.000073232 0.000048776 41 1 0.000025873 -0.000033230 -0.000035423 42 1 -0.000048179 0.000020497 0.000005592 43 1 -0.000077251 -0.000098809 0.000043539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199570 RMS 0.000319527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851145 RMS 0.000208033 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= -1.11D-04 DEPred=-1.23D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 4.2426D-01 2.0979D-01 Trust test= 8.98D-01 RLast= 6.99D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00232 0.00828 0.01122 0.01128 0.01175 Eigenvalues --- 0.01413 0.01422 0.01546 0.01579 0.01688 Eigenvalues --- 0.01703 0.01784 0.01819 0.01896 0.02023 Eigenvalues --- 0.02042 0.02067 0.02067 0.02121 0.02129 Eigenvalues --- 0.02137 0.02162 0.02171 0.02172 0.02201 Eigenvalues --- 0.02203 0.02206 0.02212 0.02251 0.02280 Eigenvalues --- 0.02310 0.02354 0.02446 0.02488 0.02511 Eigenvalues --- 0.02593 0.03355 0.04462 0.05482 0.06636 Eigenvalues --- 0.07275 0.08159 0.09441 0.12083 0.12886 Eigenvalues --- 0.15968 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16040 Eigenvalues --- 0.16215 0.17022 0.19505 0.22000 0.22045 Eigenvalues --- 0.22949 0.23023 0.23478 0.23596 0.23720 Eigenvalues --- 0.23845 0.23952 0.24713 0.24944 0.24967 Eigenvalues --- 0.24982 0.24995 0.24999 0.25000 0.25669 Eigenvalues --- 0.26698 0.27566 0.28041 0.28419 0.34260 Eigenvalues --- 0.34345 0.34449 0.34948 0.34985 0.35282 Eigenvalues --- 0.35314 0.35358 0.35369 0.35439 0.35519 Eigenvalues --- 0.35530 0.35777 0.35795 0.35879 0.36479 Eigenvalues --- 0.39709 0.40977 0.41585 0.42346 0.42620 Eigenvalues --- 0.43653 0.44053 0.44479 0.45351 0.45600 Eigenvalues --- 0.46136 0.46595 0.46641 0.46701 0.48155 Eigenvalues --- 0.48606 0.49203 0.51474 0.51861 0.52192 Eigenvalues --- 0.53350 0.53824 0.54164 0.55658 0.56995 Eigenvalues --- 0.59356 0.62985 1.26261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.19095919D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89436 0.10564 Iteration 1 RMS(Cart)= 0.00961429 RMS(Int)= 0.00009160 Iteration 2 RMS(Cart)= 0.00009847 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34929 0.00024 -0.00013 0.00101 0.00088 3.35017 R2 3.18761 0.00033 -0.00012 0.00088 0.00075 3.18836 R3 2.54656 -0.00056 0.00005 -0.00074 -0.00069 2.54586 R4 2.59015 0.00011 -0.00018 0.00128 0.00110 2.59125 R5 1.82659 0.00031 -0.00018 0.00107 0.00090 1.82748 R6 2.65958 0.00055 -0.00000 0.00075 0.00074 2.66032 R7 2.56903 -0.00007 0.00006 -0.00033 -0.00027 2.56876 R8 2.49574 0.00013 0.00005 -0.00001 0.00004 2.49579 R9 2.55477 0.00053 -0.00002 0.00075 0.00073 2.55550 R10 2.49612 -0.00003 -0.00001 0.00002 0.00001 2.49613 R11 2.54564 0.00006 -0.00007 0.00030 0.00023 2.54587 R12 2.72521 -0.00025 0.00007 -0.00068 -0.00061 2.72460 R13 2.53542 -0.00024 -0.00009 0.00016 0.00006 2.53548 R14 2.53251 -0.00035 0.00010 -0.00101 -0.00091 2.53159 R15 2.19731 -0.00016 0.00003 -0.00020 -0.00017 2.19714 R16 2.04398 0.00012 -0.00003 0.00036 0.00032 2.04430 R17 2.04117 0.00010 -0.00004 0.00035 0.00031 2.04148 R18 2.92890 -0.00004 0.00005 -0.00018 -0.00014 2.92876 R19 2.05577 0.00001 -0.00010 0.00042 0.00032 2.05609 R20 2.06492 0.00004 -0.00009 0.00042 0.00033 2.06524 R21 2.96331 -0.00048 0.00072 -0.00388 -0.00317 2.96014 R22 2.79098 0.00010 -0.00023 0.00126 0.00103 2.79201 R23 2.64299 0.00002 -0.00007 0.00031 0.00024 2.64323 R24 2.63747 0.00006 0.00039 -0.00114 -0.00075 2.63672 R25 2.62175 0.00008 -0.00004 0.00029 0.00024 2.62200 R26 2.04707 0.00009 -0.00002 0.00027 0.00025 2.04732 R27 2.63971 0.00017 0.00014 -0.00038 -0.00024 2.63946 R28 2.61191 -0.00048 -0.00006 -0.00021 -0.00027 2.61164 R29 2.05916 -0.00000 -0.00002 0.00011 0.00009 2.05925 R30 2.58600 -0.00038 -0.00005 -0.00019 -0.00024 2.58576 R31 2.61459 -0.00051 -0.00005 -0.00075 -0.00080 2.61378 R32 2.05055 0.00007 -0.00007 0.00021 0.00015 2.05070 R33 2.65149 -0.00010 -0.00003 0.00018 0.00016 2.65165 R34 2.04387 0.00000 -0.00003 0.00012 0.00009 2.04396 R35 2.78062 -0.00003 0.00003 -0.00018 -0.00015 2.78046 R36 2.64912 -0.00009 0.00005 -0.00034 -0.00029 2.64883 R37 2.64965 0.00018 0.00007 0.00004 0.00010 2.64975 R38 2.61981 -0.00020 -0.00004 -0.00014 -0.00017 2.61964 R39 2.04940 0.00010 -0.00006 0.00042 0.00036 2.04976 R40 2.64856 0.00014 0.00006 -0.00003 0.00003 2.64859 R41 2.04905 0.00006 -0.00004 0.00027 0.00023 2.04928 R42 2.64996 -0.00003 0.00004 -0.00019 -0.00015 2.64981 R43 2.70242 -0.00002 -0.00007 0.00024 0.00017 2.70259 R44 2.61825 -0.00017 -0.00006 -0.00004 -0.00010 2.61815 R45 2.04930 0.00008 -0.00003 0.00028 0.00025 2.04954 R46 2.04872 0.00001 -0.00004 0.00017 0.00013 2.04884 A1 1.55524 -0.00040 -0.00011 -0.00056 -0.00067 1.55457 A2 1.90669 -0.00019 0.00036 -0.00213 -0.00177 1.90491 A3 1.78559 0.00068 -0.00008 0.00221 0.00213 1.78772 A4 1.78344 0.00070 -0.00009 0.00248 0.00238 1.78583 A5 1.91667 -0.00046 0.00009 -0.00150 -0.00141 1.91526 A6 2.11226 0.00021 0.00004 0.00044 0.00048 2.11274 A7 2.25376 0.00025 -0.00012 0.00106 0.00094 2.25470 A8 1.95893 -0.00026 -0.00022 -0.00013 -0.00034 1.95859 A9 2.01308 -0.00078 0.00009 -0.00277 -0.00268 2.01039 A10 2.15015 0.00038 -0.00003 0.00129 0.00126 2.15141 A11 2.11994 0.00040 -0.00006 0.00146 0.00140 2.12135 A12 1.92598 -0.00013 -0.00000 -0.00041 -0.00042 1.92556 A13 2.21566 0.00009 0.00008 -0.00003 0.00006 2.21572 A14 2.14154 0.00005 -0.00008 0.00044 0.00036 2.14190 A15 1.96038 -0.00001 -0.00010 0.00028 0.00018 1.96056 A16 1.87713 0.00006 0.00025 -0.00004 0.00021 1.87734 A17 1.90788 0.00000 -0.00024 0.00040 0.00016 1.90804 A18 1.92081 -0.00000 0.00029 -0.00089 -0.00060 1.92021 A19 1.88482 -0.00010 -0.00006 -0.00073 -0.00079 1.88403 A20 1.91268 0.00005 -0.00015 0.00104 0.00088 1.91356 A21 1.83686 -0.00014 -0.00037 0.00115 0.00078 1.83765 A22 1.95250 0.00024 -0.00003 0.00075 0.00072 1.95321 A23 1.96053 -0.00022 -0.00064 -0.00089 -0.00153 1.95900 A24 1.93007 0.00015 0.00041 0.00005 0.00046 1.93053 A25 1.93566 0.00028 0.00018 0.00060 0.00079 1.93645 A26 1.85015 -0.00029 0.00045 -0.00161 -0.00116 1.84899 A27 2.09004 0.00063 -0.00063 0.00319 0.00256 2.09260 A28 2.12884 -0.00063 0.00075 -0.00345 -0.00270 2.12615 A29 2.06301 0.00000 -0.00011 0.00018 0.00007 2.06308 A30 2.07702 -0.00014 0.00017 -0.00096 -0.00079 2.07623 A31 2.13438 0.00021 -0.00019 0.00129 0.00110 2.13548 A32 2.07044 -0.00007 0.00005 -0.00058 -0.00054 2.06990 A33 2.06497 0.00006 -0.00007 0.00033 0.00027 2.06524 A34 2.09032 -0.00011 0.00013 -0.00085 -0.00072 2.08959 A35 2.12644 0.00005 -0.00005 0.00061 0.00056 2.12700 A36 2.06859 -0.00016 -0.00009 0.00020 0.00011 2.06869 A37 2.06700 0.00012 0.00005 0.00006 0.00012 2.06711 A38 2.14603 0.00004 0.00005 -0.00027 -0.00021 2.14582 A39 2.09185 0.00031 0.00020 -0.00080 -0.00060 2.09125 A40 2.05478 -0.00020 0.00056 -0.00244 -0.00188 2.05290 A41 2.09252 0.00027 -0.00046 0.00166 0.00120 2.09372 A42 2.13513 -0.00007 -0.00013 0.00091 0.00078 2.13591 A43 2.23313 -0.00080 -0.00045 -0.00149 -0.00195 2.23118 A44 2.04110 0.00036 0.00037 0.00013 0.00050 2.04160 A45 2.00894 0.00044 0.00008 0.00135 0.00144 2.01038 A46 1.96550 0.00039 0.00024 0.00025 0.00048 1.96598 A47 2.19174 -0.00061 -0.00033 -0.00067 -0.00100 2.19074 A48 2.12468 0.00022 0.00006 0.00049 0.00055 2.12523 A49 1.94853 0.00004 0.00007 -0.00005 0.00003 1.94855 A50 2.09869 0.00005 -0.00016 0.00080 0.00065 2.09933 A51 2.23592 -0.00009 0.00009 -0.00076 -0.00067 2.23525 A52 1.99651 0.00023 0.00001 0.00050 0.00051 1.99702 A53 2.09825 -0.00017 0.00002 -0.00043 -0.00041 2.09784 A54 2.18837 -0.00006 -0.00004 -0.00006 -0.00010 2.18827 A55 2.12244 0.00003 -0.00014 0.00060 0.00046 2.12290 A56 2.08087 -0.00000 0.00006 -0.00027 -0.00020 2.08067 A57 2.07988 -0.00003 0.00008 -0.00033 -0.00026 2.07962 A58 2.10542 -0.00001 -0.00005 0.00011 0.00006 2.10548 A59 2.10834 -0.00002 0.00007 -0.00033 -0.00026 2.10808 A60 2.06941 0.00003 -0.00002 0.00022 0.00020 2.06960 A61 2.08938 0.00009 -0.00007 0.00051 0.00044 2.08982 A62 2.09944 -0.00003 -0.00007 0.00020 0.00013 2.09957 A63 2.09436 -0.00006 0.00014 -0.00071 -0.00057 2.09380 A64 2.09664 -0.00010 0.00015 -0.00081 -0.00066 2.09598 A65 2.09234 0.00021 -0.00004 0.00078 0.00073 2.09308 A66 2.09421 -0.00011 -0.00011 0.00004 -0.00007 2.09413 A67 2.08873 0.00004 -0.00011 0.00052 0.00040 2.08913 A68 2.09407 -0.00006 0.00015 -0.00075 -0.00061 2.09347 A69 2.10038 0.00002 -0.00003 0.00023 0.00020 2.10058 A70 2.10633 0.00001 0.00001 0.00001 0.00002 2.10634 A71 2.07905 -0.00006 0.00011 -0.00062 -0.00051 2.07853 A72 2.09781 0.00005 -0.00011 0.00061 0.00050 2.09831 A73 3.15117 -0.00085 -0.00154 -0.03253 -0.03407 3.11710 A74 3.14200 -0.00004 -0.00012 -0.00132 -0.00144 3.14057 D1 -0.00833 0.00008 0.00108 0.00027 0.00134 -0.00698 D2 3.07970 0.00007 0.00056 0.00155 0.00211 3.08181 D3 0.00223 -0.00008 -0.00115 0.00015 -0.00100 0.00122 D4 3.13416 -0.00003 -0.00029 -0.00044 -0.00072 3.13344 D5 -2.90015 -0.00003 -0.00138 0.00502 0.00365 -2.89650 D6 -0.80337 0.00019 -0.00113 0.00621 0.00508 -0.79828 D7 1.27501 -0.00016 -0.00100 0.00405 0.00305 1.27806 D8 0.00047 0.00014 0.00052 0.00261 0.00313 0.00359 D9 3.13747 -0.00004 -0.00008 -0.00091 -0.00099 3.13648 D10 -0.00392 -0.00006 -0.00015 -0.00107 -0.00122 -0.00514 D11 3.13956 -0.00007 0.00003 -0.00215 -0.00212 3.13743 D12 -0.00534 0.00011 0.00051 0.00210 0.00261 -0.00273 D13 -3.11589 0.00009 0.00030 0.00197 0.00226 -3.11362 D14 0.00303 -0.00016 -0.00065 -0.00296 -0.00361 -0.00058 D15 -3.13406 0.00001 -0.00006 0.00049 0.00043 -3.13362 D16 0.00614 -0.00004 -0.00023 -0.00066 -0.00089 0.00524 D17 -3.13724 -0.00003 -0.00040 0.00036 -0.00004 -3.13728 D18 3.11343 -0.00001 0.00001 -0.00054 -0.00053 3.11290 D19 -0.02995 -0.00000 -0.00016 0.00049 0.00033 -0.02962 D20 1.78368 0.00007 0.00069 -0.00085 -0.00017 1.78351 D21 -0.33237 0.00003 0.00021 0.00011 0.00033 -0.33205 D22 -2.40775 -0.00006 0.00038 -0.00132 -0.00093 -2.40869 D23 -1.32025 0.00006 0.00042 -0.00096 -0.00054 -1.32079 D24 2.84688 0.00002 -0.00005 0.00001 -0.00005 2.84683 D25 0.77150 -0.00007 0.00012 -0.00143 -0.00131 0.77019 D26 0.01232 -0.00007 -0.00069 -0.00063 -0.00131 0.01100 D27 -3.07805 -0.00002 -0.00017 -0.00182 -0.00199 -3.08004 D28 -0.01080 0.00001 -0.00021 0.00075 0.00055 -0.01025 D29 3.14140 0.00002 0.00020 0.00027 0.00046 -3.14132 D30 1.14140 0.00008 -0.00069 -0.00543 -0.00612 1.13528 D31 -0.97014 -0.00020 -0.00065 -0.00704 -0.00770 -0.97783 D32 -3.01752 -0.00011 -0.00159 -0.00545 -0.00704 -3.02456 D33 -3.05096 0.00016 -0.00024 -0.00591 -0.00615 -3.05711 D34 1.12069 -0.00012 -0.00020 -0.00752 -0.00773 1.11296 D35 -0.92669 -0.00004 -0.00114 -0.00594 -0.00707 -0.93376 D36 -0.96371 0.00015 -0.00029 -0.00561 -0.00590 -0.96961 D37 -3.07525 -0.00013 -0.00025 -0.00723 -0.00748 -3.08272 D38 1.16056 -0.00004 -0.00119 -0.00564 -0.00682 1.15374 D39 -0.03826 -0.00024 -0.00174 0.00155 -0.00019 -0.03845 D40 -3.12413 -0.00027 -0.00205 0.00325 0.00120 -3.12293 D41 2.00311 -0.00017 -0.00195 0.00348 0.00153 2.00464 D42 -1.08275 -0.00020 -0.00227 0.00519 0.00292 -1.07984 D43 -2.18075 0.00008 -0.00123 0.00326 0.00203 -2.17872 D44 1.01657 0.00005 -0.00155 0.00497 0.00342 1.01999 D45 0.11431 -0.00012 -0.00081 -0.00226 -0.00307 0.11125 D46 -3.02146 -0.00010 -0.00119 -0.00013 -0.00132 -3.02277 D47 -1.93580 0.00002 -0.00005 -0.00354 -0.00358 -1.93939 D48 1.21161 0.00004 -0.00043 -0.00141 -0.00183 1.20978 D49 2.25170 -0.00014 -0.00092 -0.00295 -0.00387 2.24783 D50 -0.88407 -0.00012 -0.00130 -0.00082 -0.00212 -0.88619 D51 -3.10976 0.00002 -0.00035 0.00157 0.00122 -3.10853 D52 -0.02479 -0.00010 0.00031 -0.00372 -0.00342 -0.02821 D53 -0.02180 0.00002 -0.00002 -0.00019 -0.00021 -0.02201 D54 3.06316 -0.00010 0.00064 -0.00548 -0.00484 3.05832 D55 0.05912 -0.00015 0.00097 -0.00543 -0.00446 0.05466 D56 -3.12420 0.00000 0.00013 -0.00181 -0.00169 -3.12588 D57 -3.02758 -0.00020 0.00067 -0.00385 -0.00318 -3.03075 D58 0.07230 -0.00005 -0.00017 -0.00023 -0.00040 0.07190 D59 3.14143 -0.00006 -0.00026 -0.00054 -0.00080 3.14064 D60 -0.05838 0.00002 0.00004 0.00127 0.00131 -0.05707 D61 0.05438 0.00005 -0.00088 0.00450 0.00361 0.05799 D62 3.13775 0.00013 -0.00058 0.00631 0.00572 -3.13972 D63 -3.11107 0.00004 0.00041 0.00002 0.00042 -3.11065 D64 0.08893 0.00004 0.00018 0.00013 0.00030 0.08923 D65 0.08957 -0.00005 0.00011 -0.00186 -0.00175 0.08782 D66 -2.99362 -0.00005 -0.00012 -0.00175 -0.00187 -2.99549 D67 -0.03912 0.00003 -0.00029 0.00140 0.00111 -0.03801 D68 3.04126 0.00003 -0.00005 0.00130 0.00124 3.04250 D69 3.05755 0.00016 -0.00050 0.00322 0.00272 3.06027 D70 -0.04144 0.00002 0.00033 -0.00038 -0.00005 -0.04149 D71 0.07964 -0.00006 -0.00004 -0.00173 -0.00177 0.07788 D72 -3.12009 -0.00007 -0.00060 -0.00034 -0.00094 -3.12104 D73 -3.06768 -0.00008 0.00034 -0.00383 -0.00349 -3.07117 D74 0.01577 -0.00009 -0.00022 -0.00245 -0.00267 0.01310 D75 0.00431 0.00006 0.00105 -0.00055 0.00050 0.00481 D76 3.13466 0.00004 0.00062 -0.00003 0.00059 3.13525 D77 -3.12668 0.00001 0.00010 0.00008 0.00018 -3.12649 D78 0.00368 -0.00001 -0.00033 0.00060 0.00027 0.00395 D79 -3.05576 -0.00003 -0.00012 -0.00204 -0.00216 -3.05792 D80 0.08494 -0.00003 -0.00007 -0.00191 -0.00199 0.08296 D81 0.09768 -0.00002 0.00033 -0.00259 -0.00226 0.09542 D82 -3.04480 -0.00001 0.00038 -0.00246 -0.00209 -3.04689 D83 -3.13918 0.00000 -0.00001 0.00019 0.00018 -3.13901 D84 0.00938 0.00000 -0.00004 0.00029 0.00025 0.00964 D85 0.00329 -0.00000 -0.00005 0.00006 0.00000 0.00330 D86 -3.13133 -0.00000 -0.00008 0.00017 0.00008 -3.13124 D87 3.13948 -0.00000 0.00002 -0.00023 -0.00021 3.13927 D88 -0.00065 -0.00001 0.00001 -0.00039 -0.00038 -0.00103 D89 -0.00298 0.00000 0.00006 -0.00010 -0.00004 -0.00302 D90 3.14008 -0.00000 0.00006 -0.00027 -0.00021 3.13987 D91 -0.00127 0.00000 0.00000 0.00002 0.00003 -0.00124 D92 -3.14050 0.00000 -0.00000 0.00008 0.00007 -3.14043 D93 3.13351 -0.00000 0.00003 -0.00008 -0.00005 3.13345 D94 -0.00573 0.00000 0.00002 -0.00003 -0.00000 -0.00573 D95 -0.00111 0.00000 0.00004 -0.00006 -0.00002 -0.00114 D96 3.14156 0.00000 0.00002 -0.00005 -0.00003 3.14154 D97 3.13813 0.00000 0.00005 -0.00012 -0.00007 3.13806 D98 -0.00238 -0.00000 0.00003 -0.00010 -0.00007 -0.00246 D99 0.00142 -0.00000 -0.00003 0.00002 -0.00001 0.00141 D100 -3.14107 -0.00000 -0.00003 0.00009 0.00006 -3.14101 D101 -3.14125 -0.00000 -0.00001 0.00001 -0.00001 -3.14126 D102 -0.00056 0.00000 -0.00001 0.00008 0.00006 -0.00049 D103 0.00064 -0.00000 -0.00002 0.00006 0.00004 0.00069 D104 3.14075 0.00001 -0.00001 0.00023 0.00022 3.14096 D105 -3.14005 -0.00000 -0.00002 -0.00001 -0.00003 -3.14008 D106 0.00006 0.00000 -0.00002 0.00016 0.00014 0.00020 Item Value Threshold Converged? Maximum Force 0.000851 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.073511 0.000006 NO RMS Displacement 0.009621 0.000004 NO Predicted change in Energy=-3.101738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183793 5.349891 7.722534 2 9 0 -0.351939 7.441014 1.448365 3 9 0 2.960329 10.159227 4.806721 4 8 0 2.707481 5.927262 5.033288 5 1 0 1.759256 5.741588 4.993232 6 7 0 5.188866 6.069594 1.641152 7 7 0 4.920517 8.135938 2.523781 8 7 0 4.748262 7.187287 3.472011 9 7 0 1.874313 7.722191 8.747721 10 7 0 -0.090973 9.131085 15.962310 11 6 0 5.181301 7.415118 1.448058 12 6 0 4.907908 5.965432 2.927424 13 6 0 4.404641 7.543211 4.826268 14 6 0 2.901836 7.318130 5.131061 15 6 0 2.008773 8.106095 4.113570 16 6 0 1.187122 7.409093 3.221634 17 6 0 0.434171 8.125171 2.302146 18 6 0 0.422452 9.521778 2.286608 19 6 0 1.265865 10.198517 3.147226 20 6 0 2.053718 9.497456 4.019071 21 6 0 2.550123 7.839352 6.468048 22 6 0 2.194465 7.117976 7.593321 23 6 0 1.754950 5.498684 9.347536 24 6 0 1.635090 6.843374 9.730141 25 6 0 1.267584 7.317264 11.073742 26 6 0 1.107503 6.430808 12.147674 27 6 0 0.757844 6.899631 13.404511 28 6 0 0.563688 8.273140 13.604961 29 6 0 0.724055 9.168892 12.538134 30 6 0 1.073352 8.689612 11.286015 31 6 0 0.202819 8.761157 14.899927 32 1 0 5.380657 7.878391 0.491020 33 1 0 4.811650 5.054039 3.499395 34 1 0 1.158394 6.326709 3.184721 35 1 0 -0.290628 10.027516 1.636064 36 1 0 2.561967 8.917020 6.595000 37 1 0 1.599473 4.616408 9.953599 38 1 0 1.260597 5.365154 12.015454 39 1 0 0.636500 6.209029 14.231757 40 1 0 0.573768 10.231338 12.695990 41 1 0 1.199013 9.374538 10.455005 42 1 0 4.659876 8.591745 4.965004 43 1 0 4.984569 6.929138 5.519799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.082932 0.000000 3 F 5.677560 5.444112 0.000000 4 O 2.799938 4.950068 4.245562 0.000000 5 H 2.789757 4.462206 4.581801 0.967063 0.000000 6 N 6.821410 5.711259 5.631368 4.205248 4.806896 7 N 6.502211 5.425701 3.625997 4.009165 4.671689 8 N 5.293342 5.492866 3.716259 2.861823 3.652166 9 N 2.602805 7.636483 4.759208 4.208676 4.246436 10 N 9.346973 14.614344 11.610973 11.727718 11.628960 11 C 7.253914 5.533301 4.872727 4.602974 5.203783 12 C 5.549123 5.659589 4.991266 3.045980 3.772490 13 C 4.258071 5.834872 2.988304 2.352551 3.204962 14 C 3.332458 4.915731 2.860149 1.407781 1.951915 15 C 4.544437 3.621963 2.366700 2.466046 2.535144 16 C 5.048937 2.348236 3.635932 2.790950 2.499294 17 C 6.335926 1.347213 4.097774 4.178262 3.831352 18 C 7.075044 2.373166 3.632923 5.068151 4.837633 19 C 6.729428 3.620393 2.372061 4.886625 4.849267 20 C 5.561911 4.077337 1.371231 3.768597 3.891304 21 C 2.811645 5.811872 2.882724 2.395702 2.683499 22 C 1.772832 6.659506 4.195342 2.869627 2.973939 23 C 1.687210 8.402888 6.617598 4.438889 4.361076 24 C 2.561651 8.537756 6.082040 4.904051 4.864942 25 C 3.992567 9.761458 7.086444 6.363371 6.300563 26 C 4.680668 10.845539 8.439412 7.309445 7.217053 27 C 6.059693 12.019740 9.455047 8.650085 8.549474 28 C 6.765580 12.219396 9.311834 9.141804 9.055386 29 C 6.317088 11.275030 8.109034 8.412185 8.351263 30 C 5.008514 10.018474 6.906642 7.028339 6.982867 31 C 8.189991 13.527566 10.556101 10.566686 10.472960 32 H 8.301087 5.828419 5.448438 5.620051 6.160389 33 H 4.982776 6.047068 5.585645 2.746429 3.467186 34 H 4.753668 2.556895 4.534980 2.444673 1.993518 35 H 8.065237 2.594029 4.543032 6.110800 5.817369 36 H 3.760153 6.095679 2.213530 3.376207 3.646008 37 H 2.420141 9.171991 7.685385 5.211093 5.088890 38 H 4.391092 10.889115 8.822588 7.152628 7.049962 39 H 6.745534 12.880603 10.480247 9.432932 9.318231 40 H 7.152340 11.625486 8.242660 9.044048 8.994205 41 H 4.963263 9.341496 5.968341 6.599562 6.583553 42 H 4.923878 6.229706 2.317437 3.303934 4.066668 43 H 3.897488 6.731784 3.878080 2.534873 3.477096 6 7 8 9 10 6 N 0.000000 7 N 2.262923 0.000000 8 N 2.189843 1.352313 0.000000 9 N 8.013779 6.941756 6.031486 0.000000 10 N 15.567434 14.377045 13.535292 7.609049 0.000000 11 C 1.359331 1.320897 2.082262 8.019698 15.537212 12 C 1.320713 2.207755 1.347216 6.794465 14.314972 13 C 3.596042 2.432879 1.441794 4.670373 12.113766 14 C 4.355320 3.397322 2.485731 3.781441 11.382428 15 C 4.513665 3.317616 2.959831 4.651969 12.076928 16 C 4.506232 3.866980 3.576814 5.577446 12.919893 17 C 5.222014 4.491830 4.567230 6.616785 13.707214 18 C 5.920548 4.712684 5.056447 6.862390 13.690912 19 C 5.891197 4.242570 4.615201 6.153694 12.930847 20 C 5.218610 3.508299 3.591201 5.054096 12.139806 21 C 5.778748 4.611288 3.772696 2.380621 9.939064 22 C 6.744913 5.845327 4.848905 1.341720 8.905943 23 C 8.456126 7.971170 6.806841 2.306081 7.768977 24 C 8.869036 8.024736 6.998164 1.339662 6.859508 25 C 10.291107 9.333594 8.361717 2.437715 5.388295 26 C 11.277189 10.491228 9.438989 3.716900 4.824861 27 C 12.597600 11.715229 10.707975 4.858889 3.498888 28 C 13.014631 11.907701 11.016643 5.061034 2.592633 29 C 12.177208 10.907087 10.115116 4.217021 3.520041 30 C 10.808576 9.585613 8.764736 2.832027 4.839245 31 C 14.418747 13.259584 12.399007 6.459332 1.162678 32 H 2.152054 2.100042 3.124717 8.971731 16.458093 33 H 2.150979 3.234467 2.134365 6.579659 13.999367 34 H 4.323588 4.226550 3.702740 5.779869 13.141241 35 H 6.759440 5.614459 6.068609 7.783134 14.355654 36 H 6.288803 4.769453 4.186278 2.556304 9.738091 37 H 9.170183 8.866715 7.650835 3.342988 7.703540 38 H 11.115469 10.543439 9.406082 4.075579 5.620201 39 H 13.389056 12.615170 11.560092 5.822070 3.473103 40 H 12.681825 11.258720 10.572343 4.855519 3.510169 41 H 10.223776 8.848054 8.132862 2.470041 5.661602 42 H 4.205838 2.497052 2.051668 4.777492 11.991756 43 H 3.977996 3.230572 2.077478 4.552154 11.817604 11 12 13 14 15 11 C 0.000000 12 C 2.089224 0.000000 13 C 3.468705 2.519578 0.000000 14 C 4.332422 3.272634 1.549833 0.000000 15 C 4.200873 3.793990 2.562217 1.566441 0.000000 16 C 4.370248 4.001870 3.597952 2.567962 1.398740 17 C 4.875335 5.006972 4.740728 3.839720 2.400207 18 C 5.271416 5.759996 5.120784 4.369705 2.803278 19 C 5.095598 5.588541 4.440917 3.861170 2.421562 20 C 4.552803 4.670470 3.161879 2.589457 1.395291 21 C 5.683605 4.648305 2.494469 1.477466 2.430592 22 C 6.839133 5.519214 3.566831 2.569661 3.622088 23 C 8.821245 7.167764 5.625195 4.733327 5.852983 24 C 9.027481 7.599939 5.675223 4.793910 5.768879 25 C 10.391369 9.024517 6.994505 6.163297 7.043834 26 C 11.491148 9.983620 8.106266 7.296563 8.256252 27 C 12.758898 11.307745 9.343424 8.556974 9.452087 28 C 13.032607 11.756171 9.609952 8.842282 9.602222 29 C 12.080254 10.960498 8.698415 7.939318 8.587975 30 C 10.737084 9.591195 7.357992 6.565651 7.256684 31 C 14.406591 13.164147 10.982591 10.237077 10.956097 32 H 1.081798 3.133523 4.456381 5.290410 4.954223 33 H 3.149495 1.080303 2.849952 3.381691 4.189078 34 H 4.514910 3.775656 3.835710 2.794771 2.179936 35 H 6.066464 6.722568 6.196348 5.454137 3.888078 36 H 5.967213 5.259888 2.900209 2.194328 2.668542 37 H 9.643988 7.882433 6.536411 5.679113 6.815525 38 H 11.456183 9.810988 8.143300 7.341842 8.397159 39 H 13.621044 12.086862 10.219695 9.443756 10.385553 40 H 12.477036 11.506850 9.156098 8.434146 8.957334 41 H 10.041068 9.057725 6.731456 5.955905 6.517550 42 H 3.745029 3.333282 1.088034 2.177240 2.826507 43 H 4.105357 2.766769 1.092881 2.154115 3.495435 16 17 18 19 20 16 C 0.000000 17 C 1.387502 0.000000 18 C 2.433605 1.396743 0.000000 19 C 2.791527 2.388439 1.382022 0.000000 20 C 2.397531 2.730189 2.379716 1.368325 0.000000 21 C 3.547125 4.681206 4.984173 4.271163 2.998869 22 C 4.495680 5.666534 6.089293 5.488150 4.296161 23 C 6.441954 7.634160 8.235140 7.795606 6.668731 24 C 6.548388 7.632844 8.003157 7.397843 6.311554 25 C 7.853057 8.848061 9.098783 8.433936 7.425606 26 C 8.979843 10.012925 10.356834 9.758523 8.739213 27 C 10.204647 11.174489 11.427857 10.786687 9.824178 28 C 10.437851 11.304525 11.387895 10.656658 9.777956 29 C 9.492549 10.293145 10.262030 9.462707 8.628464 30 C 8.166206 9.024247 9.061208 8.279718 7.377140 31 C 11.797434 12.615945 12.638140 11.887895 11.061690 32 H 5.026154 5.273406 5.523464 5.419403 5.112440 33 H 4.331354 5.479743 6.379389 6.257976 5.255493 34 H 1.083394 2.130235 3.399512 3.873481 3.398732 35 H 3.399106 2.141943 1.089708 2.176126 3.384620 36 H 3.942542 4.856247 4.848247 3.899905 2.688984 37 H 7.299896 8.497887 9.177733 8.808970 7.697376 38 H 9.028530 10.131585 10.612749 10.099846 9.035878 39 H 11.089011 12.084211 12.397851 11.797413 10.822256 40 H 9.904781 10.606008 10.434635 9.573869 8.832766 41 H 7.495651 8.283418 8.206549 7.354390 6.493603 42 H 4.061776 5.016482 5.098483 4.171971 2.916704 43 H 4.464585 5.699992 6.163458 5.490601 4.175923 21 22 23 24 25 21 C 0.000000 22 C 1.383154 0.000000 23 C 3.795060 2.427457 0.000000 24 C 3.531361 2.225827 1.403191 0.000000 25 C 4.809355 3.607236 2.554319 1.471358 0.000000 26 C 6.026882 4.732422 3.021393 2.508590 1.401699 27 C 7.225639 5.990115 4.406350 3.778058 2.422135 28 C 7.420891 6.335113 5.219423 4.266892 2.795754 29 C 6.476739 5.551534 4.971226 3.758037 2.422477 30 C 5.110440 4.166884 3.795300 2.478888 1.402186 31 C 8.800917 7.749399 6.624340 5.697014 4.225901 32 H 6.613495 7.821300 9.861371 10.023068 11.367772 33 H 4.656755 5.279178 6.613764 7.219034 8.663332 34 H 3.873659 4.597314 6.246742 6.583062 7.951715 35 H 6.017143 7.080256 9.173958 8.908492 9.941995 36 H 1.085184 2.090038 4.462370 3.871461 4.928871 37 H 4.841505 3.490383 1.081618 2.238433 2.942702 38 H 6.209528 4.847654 2.716616 2.747369 2.167396 39 H 8.160582 6.879119 5.060745 4.654474 3.405806 40 H 6.958077 6.193296 5.916532 4.626118 3.406596 41 H 4.480862 3.777861 4.069128 2.668779 2.149398 42 H 2.697460 3.893366 6.100181 5.908694 7.102719 43 H 2.766621 3.481356 5.208475 5.380832 6.694244 26 27 28 29 30 26 C 0.000000 27 C 1.386252 0.000000 28 C 2.411142 1.401572 0.000000 29 C 2.792238 2.429259 1.402217 0.000000 30 C 2.417813 2.791345 2.410543 1.385467 0.000000 31 C 3.718047 2.451449 1.430148 2.452754 3.717971 32 H 12.499317 13.750877 13.976211 12.980073 11.650874 33 H 9.508361 10.860519 11.424984 10.739611 9.371430 34 H 8.963702 10.243670 10.617140 9.785345 8.439283 35 H 11.197546 12.222083 12.126920 10.982802 9.837275 36 H 6.255310 7.327629 7.317599 6.225929 4.926795 37 H 2.889299 4.222586 5.270387 5.307663 4.317769 38 H 1.084684 2.129990 3.386532 3.876789 3.408689 39 H 2.148123 1.084431 2.158409 3.411278 3.875762 40 H 3.876796 3.411182 2.158905 1.084572 2.148146 41 H 3.396917 3.875485 3.396901 2.146462 1.084201 42 H 8.299383 9.450629 9.567086 8.554302 7.268281 43 H 7.694720 8.946215 9.312378 8.510318 7.186525 31 32 33 34 35 31 C 0.000000 32 H 15.336423 0.000000 33 H 12.843526 4.165460 0.000000 34 H 12.003570 5.243210 3.881365 0.000000 35 H 13.333312 6.171981 7.364830 4.265440 0.000000 36 H 8.634910 6.803113 5.437505 4.506632 5.827654 37 H 6.602707 10.699453 7.222628 6.995527 10.101187 38 H 4.579510 12.494152 9.232011 8.883517 11.483713 39 H 2.673553 14.632213 11.573655 11.059983 13.194389 40 H 2.675140 13.326809 11.372837 10.298162 11.095526 41 H 4.596299 10.908969 8.949769 7.883397 8.967672 42 H 10.890213 4.587476 3.832285 4.534333 6.136023 43 H 10.686825 5.132892 2.761870 4.522735 7.246451 36 37 38 39 40 36 H 0.000000 37 H 5.540925 0.000000 38 H 6.609889 2.219618 0.000000 39 H 8.328307 4.665447 2.452269 0.000000 40 H 6.549996 6.332473 4.961311 4.305983 0.000000 41 H 4.119054 4.801206 4.302784 4.959912 2.479324 42 H 2.676549 7.074988 8.466099 10.379673 8.896780 43 H 3.313116 6.038724 7.649023 9.763324 9.047509 41 42 43 41 H 0.000000 42 H 6.536854 0.000000 43 H 6.683314 1.782550 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148784 0.0583417 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 2801.3374206358 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000770 0.001893 -0.002530 Rot= 1.000000 -0.000110 -0.000024 0.000005 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= 37340352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3473 1185. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2599 1218. Error on total polarization charges = 0.00899 SCF Done: E(RAPF) = -1753.54293594 A.U. after 11 cycles NFock= 11 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 0.000136213 -0.000234262 -0.000150116 2 9 0.000163904 0.000105552 0.000169192 3 9 -0.000182912 0.000206379 -0.000102254 4 8 -0.000151186 -0.000424101 0.000190485 5 1 0.000125244 -0.000000287 -0.000092258 6 7 -0.000167134 -0.000234393 0.000159677 7 7 -0.000169100 0.000232192 -0.000041934 8 7 -0.000000889 -0.000035657 0.000051556 9 7 0.000047621 0.000054101 -0.000225132 10 7 -0.000007154 0.000931148 -0.000251357 11 6 0.000138034 -0.000006643 0.000350300 12 6 0.000077758 -0.000092633 -0.000388068 13 6 0.000209148 -0.000038724 -0.000076548 14 6 0.000363775 0.000633675 -0.000348056 15 6 -0.000229727 -0.000644031 -0.000106645 16 6 0.000048623 0.000139127 0.000070984 17 6 -0.000150872 -0.000448609 -0.000123792 18 6 0.000081969 0.000570922 0.000060183 19 6 0.000106501 -0.000487989 0.000014919 20 6 -0.000154082 0.000714284 0.000033302 21 6 -0.000148663 0.000058357 0.000196757 22 6 -0.000170679 0.000235640 0.000186572 23 6 -0.000101643 0.000155226 0.000163463 24 6 0.000103062 -0.000263074 -0.000115880 25 6 0.000029957 -0.000019482 0.000006947 26 6 -0.000056547 0.000030946 0.000153189 27 6 0.000003702 -0.000234937 0.000118588 28 6 -0.000017516 0.001207939 -0.000335223 29 6 0.000083798 -0.000149905 -0.000262300 30 6 -0.000049612 0.000287575 0.000084745 31 6 0.000023699 -0.002009174 0.000545822 32 1 -0.000019907 -0.000012517 0.000060894 33 1 0.000018449 0.000024494 -0.000023896 34 1 -0.000002658 -0.000033677 -0.000041325 35 1 0.000007149 -0.000004133 0.000033632 36 1 0.000059212 -0.000062689 0.000032604 37 1 -0.000006619 0.000030568 -0.000012746 38 1 -0.000020557 0.000029669 0.000042627 39 1 0.000006919 -0.000004431 -0.000017738 40 1 0.000011104 0.000007230 -0.000029129 41 1 -0.000001876 -0.000030750 0.000024604 42 1 -0.000015967 -0.000174383 0.000064042 43 1 -0.000020541 -0.000008540 -0.000070684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009174 RMS 0.000294314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002113871 RMS 0.000187970 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= 8.40D-06 DEPred=-3.10D-05 R=-2.71D-01 Trust test=-2.71D-01 RLast= 4.52D-02 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00230 0.00835 0.01058 0.01133 0.01180 Eigenvalues --- 0.01316 0.01425 0.01550 0.01639 0.01689 Eigenvalues --- 0.01707 0.01785 0.01819 0.01952 0.02028 Eigenvalues --- 0.02066 0.02067 0.02091 0.02116 0.02129 Eigenvalues --- 0.02137 0.02171 0.02172 0.02193 0.02203 Eigenvalues --- 0.02206 0.02209 0.02249 0.02275 0.02286 Eigenvalues --- 0.02316 0.02446 0.02462 0.02510 0.02542 Eigenvalues --- 0.03280 0.04431 0.05340 0.05705 0.07100 Eigenvalues --- 0.07276 0.08090 0.09402 0.11302 0.12867 Eigenvalues --- 0.15636 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16013 0.16020 Eigenvalues --- 0.16201 0.17118 0.19792 0.21818 0.22136 Eigenvalues --- 0.22536 0.22983 0.23476 0.23539 0.23654 Eigenvalues --- 0.23720 0.23912 0.24548 0.24887 0.24968 Eigenvalues --- 0.24983 0.24995 0.24999 0.25408 0.25765 Eigenvalues --- 0.26699 0.27521 0.28020 0.28695 0.32846 Eigenvalues --- 0.34309 0.34397 0.34947 0.35053 0.35106 Eigenvalues --- 0.35303 0.35356 0.35369 0.35439 0.35528 Eigenvalues --- 0.35531 0.35784 0.35796 0.35880 0.36306 Eigenvalues --- 0.39688 0.40976 0.41587 0.42338 0.42853 Eigenvalues --- 0.43650 0.43932 0.44115 0.45369 0.45507 Eigenvalues --- 0.46022 0.46591 0.46645 0.46663 0.48099 Eigenvalues --- 0.48589 0.49538 0.51402 0.51833 0.52548 Eigenvalues --- 0.53182 0.53846 0.54251 0.55801 0.56928 Eigenvalues --- 0.59351 0.63126 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-6.71940685D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57817 0.47064 -0.04881 Iteration 1 RMS(Cart)= 0.00484923 RMS(Int)= 0.00005076 Iteration 2 RMS(Cart)= 0.00005153 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35017 0.00018 -0.00031 0.00075 0.00044 3.35060 R2 3.18836 0.00011 -0.00026 0.00064 0.00038 3.18875 R3 2.54586 -0.00026 0.00027 -0.00063 -0.00036 2.54550 R4 2.59125 -0.00008 -0.00038 0.00041 0.00003 2.59128 R5 1.82748 -0.00012 -0.00030 0.00043 0.00013 1.82762 R6 2.66032 0.00042 -0.00031 0.00084 0.00053 2.66085 R7 2.56876 0.00011 0.00009 -0.00008 0.00001 2.56877 R8 2.49579 -0.00036 -0.00004 -0.00014 -0.00018 2.49561 R9 2.55550 -0.00009 -0.00030 0.00044 0.00014 2.55564 R10 2.49613 -0.00009 -0.00000 -0.00005 -0.00005 2.49608 R11 2.54587 0.00018 -0.00007 0.00023 0.00017 2.54603 R12 2.72460 -0.00016 0.00023 -0.00050 -0.00028 2.72432 R13 2.53548 -0.00021 0.00002 -0.00020 -0.00018 2.53530 R14 2.53159 0.00006 0.00034 -0.00044 -0.00010 2.53150 R15 2.19714 0.00007 0.00006 -0.00008 -0.00002 2.19712 R16 2.04430 -0.00006 -0.00012 0.00014 0.00002 2.04432 R17 2.04148 -0.00003 -0.00011 0.00015 0.00004 2.04152 R18 2.92876 -0.00001 0.00004 -0.00010 -0.00006 2.92870 R19 2.05609 -0.00016 -0.00009 0.00002 -0.00006 2.05602 R20 2.06524 -0.00005 -0.00009 0.00011 0.00002 2.06526 R21 2.96014 0.00023 0.00100 -0.00116 -0.00016 2.95999 R22 2.79201 0.00017 -0.00033 0.00065 0.00032 2.79233 R23 2.64323 -0.00007 -0.00007 0.00006 -0.00001 2.64322 R24 2.63672 0.00070 0.00014 0.00032 0.00046 2.63718 R25 2.62200 -0.00003 -0.00008 0.00012 0.00004 2.62204 R26 2.04732 0.00004 -0.00010 0.00019 0.00010 2.04741 R27 2.63946 0.00028 0.00004 0.00016 0.00020 2.63966 R28 2.61164 -0.00029 0.00014 -0.00053 -0.00039 2.61125 R29 2.05925 -0.00003 -0.00003 0.00001 -0.00002 2.05923 R30 2.58576 -0.00033 0.00013 -0.00045 -0.00032 2.58544 R31 2.61378 -0.00008 0.00036 -0.00058 -0.00022 2.61357 R32 2.05070 -0.00006 -0.00003 -0.00005 -0.00008 2.05062 R33 2.65165 -0.00015 -0.00005 -0.00011 -0.00016 2.65149 R34 2.04396 -0.00003 -0.00002 0.00001 -0.00001 2.04395 R35 2.78046 0.00009 0.00005 0.00000 0.00005 2.78052 R36 2.64883 0.00011 0.00010 -0.00008 0.00001 2.64884 R37 2.64975 0.00014 -0.00007 0.00021 0.00014 2.64989 R38 2.61964 -0.00017 0.00009 -0.00026 -0.00017 2.61947 R39 2.04976 -0.00004 -0.00012 0.00017 0.00005 2.04980 R40 2.64859 0.00006 -0.00004 0.00012 0.00007 2.64866 R41 2.04928 -0.00001 -0.00008 0.00012 0.00004 2.04932 R42 2.64981 0.00013 0.00005 0.00001 0.00005 2.64986 R43 2.70259 -0.00011 -0.00004 -0.00002 -0.00006 2.70253 R44 2.61815 -0.00015 0.00007 -0.00020 -0.00014 2.61802 R45 2.04954 0.00000 -0.00009 0.00015 0.00006 2.04960 R46 2.04884 -0.00004 -0.00003 0.00002 -0.00001 2.04883 A1 1.55457 -0.00012 0.00033 -0.00068 -0.00034 1.55423 A2 1.90491 0.00006 0.00058 -0.00089 -0.00031 1.90461 A3 1.78772 -0.00013 -0.00086 0.00118 0.00032 1.78805 A4 1.78583 -0.00025 -0.00096 0.00123 0.00027 1.78610 A5 1.91526 0.00011 0.00055 -0.00075 -0.00019 1.91506 A6 2.11274 -0.00016 -0.00022 0.00011 -0.00011 2.11263 A7 2.25470 0.00005 -0.00034 0.00064 0.00030 2.25500 A8 1.95859 -0.00007 0.00024 -0.00048 -0.00024 1.95835 A9 2.01039 0.00024 0.00109 -0.00142 -0.00033 2.01007 A10 2.15141 -0.00010 -0.00051 0.00069 0.00018 2.15159 A11 2.12135 -0.00014 -0.00057 0.00072 0.00015 2.12150 A12 1.92556 0.00002 0.00018 -0.00025 -0.00007 1.92549 A13 2.21572 -0.00002 -0.00006 0.00007 0.00001 2.21573 A14 2.14190 -0.00000 -0.00011 0.00018 0.00007 2.14197 A15 1.96056 -0.00018 -0.00003 -0.00014 -0.00017 1.96038 A16 1.87734 0.00010 -0.00020 0.00060 0.00040 1.87774 A17 1.90804 0.00001 0.00004 -0.00020 -0.00016 1.90788 A18 1.92021 0.00006 0.00012 -0.00003 0.00009 1.92030 A19 1.88403 0.00004 0.00036 -0.00064 -0.00028 1.88375 A20 1.91356 -0.00003 -0.00030 0.00043 0.00013 1.91369 A21 1.83765 -0.00024 -0.00016 -0.00035 -0.00050 1.83714 A22 1.95321 -0.00003 -0.00029 -0.00000 -0.00029 1.95292 A23 1.95900 0.00001 0.00094 -0.00209 -0.00115 1.95785 A24 1.93053 0.00033 -0.00038 0.00139 0.00100 1.93153 A25 1.93645 0.00009 -0.00042 0.00114 0.00073 1.93717 A26 1.84899 -0.00015 0.00028 -0.00001 0.00026 1.84925 A27 2.09260 -0.00023 -0.00079 0.00068 -0.00011 2.09249 A28 2.12615 0.00038 0.00079 -0.00055 0.00024 2.12638 A29 2.06308 -0.00015 0.00002 -0.00014 -0.00012 2.06296 A30 2.07623 0.00009 0.00025 -0.00015 0.00011 2.07633 A31 2.13548 -0.00001 -0.00038 0.00045 0.00007 2.13555 A32 2.06990 -0.00008 0.00021 -0.00044 -0.00023 2.06967 A33 2.06524 -0.00003 -0.00008 0.00012 0.00004 2.06527 A34 2.08959 0.00004 0.00025 -0.00031 -0.00006 2.08953 A35 2.12700 -0.00001 -0.00022 0.00028 0.00006 2.12706 A36 2.06869 -0.00010 -0.00000 -0.00034 -0.00034 2.06835 A37 2.06711 0.00006 -0.00007 0.00031 0.00024 2.06735 A38 2.14582 0.00004 0.00007 0.00003 0.00010 2.14591 A39 2.09125 0.00028 0.00016 0.00048 0.00064 2.09189 A40 2.05290 0.00041 0.00054 -0.00008 0.00045 2.05335 A41 2.09372 -0.00030 -0.00029 0.00011 -0.00018 2.09354 A42 2.13591 -0.00012 -0.00027 -0.00002 -0.00029 2.13562 A43 2.23118 -0.00007 0.00103 -0.00181 -0.00078 2.23041 A44 2.04160 0.00006 -0.00038 0.00083 0.00045 2.04205 A45 2.01038 0.00002 -0.00064 0.00097 0.00033 2.01071 A46 1.96598 0.00010 -0.00031 0.00061 0.00030 1.96628 A47 2.19074 -0.00008 0.00057 -0.00103 -0.00046 2.19029 A48 2.12523 -0.00003 -0.00026 0.00039 0.00013 2.12536 A49 1.94855 0.00002 -0.00005 0.00010 0.00005 1.94861 A50 2.09933 -0.00000 -0.00020 0.00032 0.00012 2.09945 A51 2.23525 -0.00002 0.00024 -0.00041 -0.00016 2.23509 A52 1.99702 0.00007 -0.00022 0.00046 0.00023 1.99726 A53 2.09784 -0.00002 0.00016 -0.00033 -0.00017 2.09767 A54 2.18827 -0.00005 0.00006 -0.00013 -0.00007 2.18820 A55 2.12290 -0.00005 -0.00013 0.00015 0.00002 2.12292 A56 2.08067 0.00004 0.00006 -0.00004 0.00002 2.08069 A57 2.07962 0.00001 0.00007 -0.00011 -0.00004 2.07958 A58 2.10548 0.00006 -0.00000 0.00009 0.00009 2.10556 A59 2.10808 0.00001 0.00007 -0.00010 -0.00002 2.10806 A60 2.06960 -0.00007 -0.00007 0.00001 -0.00006 2.06954 A61 2.08982 -0.00007 -0.00015 0.00015 -0.00000 2.08981 A62 2.09957 0.00002 -0.00002 0.00006 0.00004 2.09961 A63 2.09380 0.00005 0.00018 -0.00021 -0.00004 2.09376 A64 2.09598 0.00005 0.00021 -0.00029 -0.00009 2.09589 A65 2.09308 -0.00047 -0.00029 -0.00008 -0.00037 2.09270 A66 2.09413 0.00042 0.00008 0.00038 0.00046 2.09459 A67 2.08913 0.00002 -0.00012 0.00024 0.00012 2.08925 A68 2.09347 0.00002 0.00019 -0.00027 -0.00008 2.09339 A69 2.10058 -0.00004 -0.00007 0.00003 -0.00004 2.10055 A70 2.10634 -0.00007 -0.00001 -0.00006 -0.00007 2.10627 A71 2.07853 0.00003 0.00017 -0.00026 -0.00009 2.07844 A72 2.09831 0.00004 -0.00016 0.00032 0.00016 2.09847 A73 3.11710 0.00211 0.01508 0.01264 0.02772 3.14482 A74 3.14057 0.00005 0.00066 -0.00015 0.00051 3.14108 D1 -0.00698 0.00004 -0.00107 0.00243 0.00137 -0.00561 D2 3.08181 0.00000 -0.00115 0.00200 0.00085 3.08266 D3 0.00122 -0.00005 0.00096 -0.00233 -0.00137 -0.00015 D4 3.13344 -0.00002 0.00044 -0.00100 -0.00056 3.13288 D5 -2.89650 -0.00003 -0.00090 0.00228 0.00138 -2.89512 D6 -0.79828 0.00020 -0.00162 0.00374 0.00212 -0.79616 D7 1.27806 0.00000 -0.00082 0.00229 0.00147 1.27952 D8 0.00359 -0.00009 -0.00156 0.00142 -0.00014 0.00346 D9 3.13648 0.00001 0.00046 -0.00062 -0.00016 3.13631 D10 -0.00514 0.00005 0.00059 -0.00044 0.00015 -0.00499 D11 3.13743 0.00004 0.00088 -0.00097 -0.00009 3.13735 D12 -0.00273 -0.00006 -0.00134 0.00138 0.00004 -0.00269 D13 -3.11362 -0.00005 -0.00109 0.00125 0.00015 -3.11347 D14 -0.00058 0.00009 0.00182 -0.00176 0.00006 -0.00051 D15 -3.13362 -0.00000 -0.00016 0.00025 0.00009 -3.13353 D16 0.00524 0.00001 0.00048 -0.00061 -0.00013 0.00512 D17 -3.13728 0.00002 0.00020 -0.00010 0.00010 -3.13718 D18 3.11290 -0.00001 0.00022 -0.00048 -0.00027 3.11264 D19 -0.02962 -0.00000 -0.00006 0.00003 -0.00004 -0.02966 D20 1.78351 0.00003 -0.00025 0.00062 0.00038 1.78389 D21 -0.33205 -0.00000 -0.00024 0.00034 0.00010 -0.33194 D22 -2.40869 -0.00003 0.00022 -0.00041 -0.00020 -2.40889 D23 -1.32079 0.00004 0.00003 0.00049 0.00053 -1.32027 D24 2.84683 0.00001 0.00004 0.00021 0.00025 2.84708 D25 0.77019 -0.00001 0.00050 -0.00054 -0.00005 0.77014 D26 0.01100 -0.00002 0.00087 -0.00184 -0.00097 0.01003 D27 -3.08004 0.00001 0.00092 -0.00137 -0.00045 -3.08050 D28 -0.01025 -0.00001 -0.00014 0.00004 -0.00009 -0.01034 D29 -3.14132 0.00000 -0.00029 0.00057 0.00028 -3.14104 D30 1.13528 0.00000 0.00290 -0.00304 -0.00014 1.13514 D31 -0.97783 0.00000 0.00355 -0.00358 -0.00003 -0.97786 D32 -3.02456 -0.00008 0.00370 -0.00513 -0.00143 -3.02599 D33 -3.05711 0.00005 0.00270 -0.00238 0.00032 -3.05679 D34 1.11296 0.00005 0.00335 -0.00293 0.00043 1.11339 D35 -0.93376 -0.00003 0.00351 -0.00448 -0.00098 -0.93474 D36 -0.96961 0.00007 0.00262 -0.00227 0.00035 -0.96925 D37 -3.08272 0.00007 0.00327 -0.00281 0.00046 -3.08226 D38 1.15374 -0.00001 0.00343 -0.00437 -0.00094 1.15280 D39 -0.03845 -0.00008 0.00088 -0.00551 -0.00463 -0.04308 D40 -3.12293 -0.00012 0.00044 -0.00520 -0.00475 -3.12768 D41 2.00464 -0.00018 0.00026 -0.00506 -0.00480 1.99984 D42 -1.07984 -0.00022 -0.00018 -0.00474 -0.00492 -1.08476 D43 -2.17872 0.00002 -0.00029 -0.00293 -0.00322 -2.18193 D44 1.01999 -0.00002 -0.00073 -0.00261 -0.00334 1.01665 D45 0.11125 -0.00004 0.00167 -0.00282 -0.00116 0.11009 D46 -3.02277 -0.00007 0.00110 -0.00240 -0.00130 -3.02408 D47 -1.93939 0.00019 0.00153 -0.00179 -0.00026 -1.93965 D48 1.20978 0.00017 0.00097 -0.00138 -0.00041 1.20937 D49 2.24783 -0.00017 0.00206 -0.00409 -0.00203 2.24580 D50 -0.88619 -0.00019 0.00150 -0.00367 -0.00217 -0.88837 D51 -3.10853 -0.00002 -0.00035 0.00035 -0.00001 -3.10854 D52 -0.02821 -0.00004 0.00130 -0.00240 -0.00110 -0.02931 D53 -0.02201 0.00004 0.00010 0.00003 0.00012 -0.02189 D54 3.05832 0.00002 0.00175 -0.00272 -0.00097 3.05735 D55 0.05466 -0.00003 0.00144 -0.00153 -0.00010 0.05456 D56 -3.12588 -0.00002 0.00065 -0.00116 -0.00051 -3.12639 D57 -3.03075 -0.00007 0.00103 -0.00125 -0.00021 -3.03097 D58 0.07190 -0.00005 0.00025 -0.00087 -0.00062 0.07127 D59 3.14064 -0.00001 0.00045 -0.00082 -0.00036 3.14028 D60 -0.05707 -0.00000 -0.00057 0.00099 0.00042 -0.05665 D61 0.05799 0.00000 -0.00112 0.00180 0.00068 0.05867 D62 -3.13972 0.00002 -0.00214 0.00360 0.00146 -3.13826 D63 -3.11065 -0.00001 -0.00037 0.00066 0.00030 -3.11035 D64 0.08923 0.00002 -0.00021 0.00059 0.00038 0.08961 D65 0.08782 -0.00002 0.00069 -0.00118 -0.00049 0.08733 D66 -2.99549 0.00000 0.00084 -0.00125 -0.00041 -2.99590 D67 -0.03801 0.00001 -0.00033 0.00034 0.00001 -0.03800 D68 3.04250 -0.00001 -0.00050 0.00043 -0.00007 3.04243 D69 3.06027 0.00006 -0.00091 0.00106 0.00015 3.06042 D70 -0.04149 0.00003 -0.00013 0.00069 0.00056 -0.04093 D71 0.07788 0.00002 0.00076 -0.00106 -0.00030 0.07758 D72 -3.12104 -0.00002 0.00068 -0.00154 -0.00086 -3.12190 D73 -3.07117 0.00004 0.00132 -0.00147 -0.00016 -3.07133 D74 0.01310 -0.00000 0.00123 -0.00195 -0.00072 0.01238 D75 0.00481 0.00004 -0.00070 0.00186 0.00116 0.00597 D76 3.13525 0.00003 -0.00054 0.00130 0.00076 3.13601 D77 -3.12649 0.00001 -0.00012 0.00039 0.00027 -3.12622 D78 0.00395 -0.00001 0.00004 -0.00017 -0.00013 0.00382 D79 -3.05792 -0.00003 0.00096 -0.00215 -0.00118 -3.05911 D80 0.08296 -0.00002 0.00087 -0.00189 -0.00102 0.08194 D81 0.09542 -0.00001 0.00080 -0.00156 -0.00077 0.09465 D82 -3.04689 -0.00001 0.00070 -0.00131 -0.00060 -3.04749 D83 -3.13901 0.00000 -0.00007 0.00018 0.00011 -3.13890 D84 0.00964 0.00000 -0.00009 0.00016 0.00008 0.00971 D85 0.00330 -0.00000 0.00002 -0.00008 -0.00005 0.00324 D86 -3.13124 -0.00001 0.00000 -0.00009 -0.00009 -3.13133 D87 3.13927 -0.00000 0.00008 -0.00018 -0.00010 3.13917 D88 -0.00103 -0.00000 0.00015 -0.00031 -0.00016 -0.00119 D89 -0.00302 0.00000 -0.00001 0.00008 0.00006 -0.00296 D90 3.13987 0.00000 0.00006 -0.00006 0.00000 3.13987 D91 -0.00124 0.00000 -0.00001 0.00004 0.00003 -0.00121 D92 -3.14043 -0.00000 -0.00003 0.00002 -0.00001 -3.14043 D93 3.13345 0.00001 0.00001 0.00005 0.00006 3.13352 D94 -0.00573 0.00000 -0.00001 0.00004 0.00003 -0.00570 D95 -0.00114 -0.00000 -0.00001 0.00000 -0.00001 -0.00114 D96 3.14154 -0.00001 0.00000 -0.00009 -0.00009 3.14145 D97 3.13806 0.00000 0.00001 0.00002 0.00003 3.13809 D98 -0.00246 -0.00000 0.00002 -0.00007 -0.00005 -0.00251 D99 0.00141 0.00000 0.00002 -0.00001 0.00001 0.00142 D100 -3.14101 -0.00000 -0.00001 0.00001 -0.00000 -3.14101 D101 -3.14126 0.00001 0.00001 0.00008 0.00009 -3.14117 D102 -0.00049 0.00000 -0.00002 0.00010 0.00008 -0.00041 D103 0.00069 -0.00000 -0.00001 -0.00003 -0.00004 0.00064 D104 3.14096 -0.00000 -0.00008 0.00010 0.00002 3.14098 D105 -3.14008 -0.00000 0.00002 -0.00005 -0.00003 -3.14010 D106 0.00020 0.00000 -0.00005 0.00009 0.00003 0.00024 Item Value Threshold Converged? Maximum Force 0.002114 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.042514 0.000006 NO RMS Displacement 0.004852 0.000004 NO Predicted change in Energy=-3.357354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183283 5.351772 7.720069 2 9 0 -0.346108 7.437683 1.444977 3 9 0 2.951561 10.163964 4.811061 4 8 0 2.708465 5.929928 5.035710 5 1 0 1.760150 5.744513 4.994904 6 7 0 5.186977 6.067197 1.642595 7 7 0 4.920979 8.134563 2.522888 8 7 0 4.748344 7.187200 3.472441 9 7 0 1.875639 7.723316 8.748523 10 7 0 -0.089880 9.153583 15.953800 11 6 0 5.180606 7.412484 1.447765 12 6 0 4.906732 5.964555 2.929047 13 6 0 4.405573 7.545229 4.826203 14 6 0 2.902807 7.321199 5.131791 15 6 0 2.008499 8.107523 4.114251 16 6 0 1.190372 7.408865 3.220381 17 6 0 0.436112 8.123427 2.300755 18 6 0 0.419898 9.520108 2.286466 19 6 0 1.259808 10.198269 3.149055 20 6 0 2.048626 9.499395 4.021517 21 6 0 2.551101 7.842468 6.468950 22 6 0 2.194889 7.120264 7.593375 23 6 0 1.752945 5.499038 9.345025 24 6 0 1.635180 6.843294 9.729492 25 6 0 1.267998 7.315778 11.073706 26 6 0 1.105227 6.427905 12.146072 27 6 0 0.755833 6.895292 13.403418 28 6 0 0.564575 8.268916 13.606127 29 6 0 0.727627 9.166082 12.540858 30 6 0 1.076628 8.688262 11.288177 31 6 0 0.203878 8.754968 14.901845 32 1 0 5.379960 7.874507 0.490113 33 1 0 4.809923 5.053793 3.501969 34 1 0 1.166049 6.326397 3.181334 35 1 0 -0.293755 10.024359 1.635411 36 1 0 2.563600 8.920006 6.596592 37 1 0 1.595886 4.616262 9.949939 38 1 0 1.255987 5.362104 12.012154 39 1 0 0.632403 6.203545 14.229426 40 1 0 0.579578 10.228614 12.700455 41 1 0 1.204376 9.374233 10.458356 42 1 0 4.661462 8.593722 4.963775 43 1 0 4.985207 6.931417 5.520228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.079945 0.000000 3 F 5.675366 5.444057 0.000000 4 O 2.795687 4.949455 4.246955 0.000000 5 H 2.785645 4.461515 4.580918 0.967133 0.000000 6 N 6.816869 5.703710 5.640901 4.204175 4.804710 7 N 6.499969 5.421230 3.637693 4.008729 4.670550 8 N 5.290622 5.488788 3.725783 2.861057 3.650828 9 N 2.603187 7.639340 4.755836 4.206521 4.244839 10 N 9.349618 14.612183 11.594475 11.722942 11.625049 11 C 7.250674 5.526772 4.883753 4.602477 5.202291 12 C 5.544959 5.653751 4.999971 3.044931 3.770565 13 C 4.257263 5.832900 2.995356 2.352289 3.204575 14 C 3.330998 4.915446 2.861217 1.408061 1.952010 15 C 4.541656 3.621861 2.367248 2.465960 2.533977 16 C 5.046256 2.348118 3.636293 2.790570 2.498729 17 C 6.332744 1.347022 4.097916 4.177918 3.830240 18 C 7.071675 2.373049 3.632829 5.068064 4.836013 19 C 6.725735 3.619902 2.371807 4.886391 4.847003 20 C 5.558795 4.077250 1.371249 3.768962 3.889710 21 C 2.811434 5.813602 2.880678 2.395152 2.683250 22 C 1.773063 6.660346 4.192605 2.867458 2.972162 23 C 1.687412 8.400900 6.614760 4.434962 4.357048 24 C 2.561803 8.538851 6.078706 4.900793 4.862023 25 C 3.992737 9.763843 7.082886 6.360262 6.297851 26 C 4.680787 10.846172 8.436200 7.305861 7.213540 27 C 6.059746 12.021347 9.451669 8.646575 8.546114 28 C 6.765768 12.223496 9.308174 9.138883 9.052910 29 C 6.317270 11.280905 8.105024 8.409736 8.349530 30 C 5.008817 10.023807 6.902616 7.025999 6.981272 31 C 8.190097 13.532369 10.552675 10.563826 10.470544 32 H 8.297904 5.821550 5.459793 5.619673 6.158980 33 H 4.977991 6.041424 5.592950 2.745195 3.465121 34 H 4.752345 2.556659 4.535525 2.444370 1.995139 35 H 8.061752 2.594206 4.542721 6.110624 5.815651 36 H 3.760204 6.099411 2.210445 3.376079 3.646189 37 H 2.420398 9.168758 7.682638 5.207034 5.084517 38 H 4.391124 10.887605 8.819783 7.148628 7.045723 39 H 6.745552 12.881099 10.477071 9.429174 9.314448 40 H 7.152601 11.633227 8.238509 9.042079 8.993133 41 H 4.963534 9.348541 5.963914 6.597774 6.582786 42 H 4.924304 6.228493 2.326531 3.303812 4.066518 43 H 3.896840 6.729553 3.884327 2.534027 3.476449 6 7 8 9 10 6 N 0.000000 7 N 2.262669 0.000000 8 N 2.189781 1.352387 0.000000 9 N 8.012608 6.942748 6.031326 0.000000 10 N 15.562184 14.371378 13.529944 7.604271 0.000000 11 C 1.359336 1.320868 2.082526 8.020005 15.531725 12 C 1.320618 2.207738 1.347303 6.793163 14.310143 13 C 3.595904 2.432739 1.441647 4.670853 12.108646 14 C 4.354818 3.397198 2.485438 3.781207 11.376717 15 C 4.513838 3.318992 2.960687 4.652068 12.069480 16 C 4.501370 3.864008 3.573771 5.579321 12.915999 17 C 5.218426 4.490378 4.565601 6.618613 13.701953 18 C 5.921334 4.715437 5.058106 6.863368 13.681748 19 C 5.895577 4.249134 4.619632 6.152941 12.917992 20 C 5.223839 3.515546 3.596694 5.052620 12.127331 21 C 5.778679 4.612271 3.773104 2.380525 9.932581 22 C 6.743391 5.845529 4.848372 1.341625 8.902317 23 C 8.452385 7.970194 6.805112 2.306140 7.773519 24 C 8.866538 8.024898 6.997195 1.339612 6.859684 25 C 10.288985 9.334408 8.361135 2.437580 5.388568 26 C 11.274476 10.491821 9.438257 3.716849 4.832845 27 C 12.595147 11.716236 10.707458 4.858770 3.509922 28 C 13.013080 11.909429 11.016607 5.060918 2.592781 29 C 12.176248 10.909077 10.115251 4.216789 3.509508 30 C 10.807507 9.587279 8.764726 2.831852 4.831697 31 C 14.417458 13.261769 12.399247 6.459293 1.162668 32 H 2.152167 2.100111 3.124998 8.972428 16.452380 33 H 2.150914 3.234514 2.134500 6.577439 13.995157 34 H 4.313091 4.219302 3.695749 5.783467 13.141774 35 H 6.760000 5.617151 6.070166 7.784434 14.346291 36 H 6.289890 4.771711 4.187606 2.556592 9.728969 37 H 9.165867 8.865426 7.648901 3.342970 7.712031 38 H 11.112047 10.543475 9.405010 4.075608 5.632339 39 H 13.386226 12.616012 11.559467 5.821997 3.492546 40 H 12.681553 11.261247 10.572845 4.855313 3.491148 41 H 10.223269 8.849948 8.133009 2.469747 5.650105 42 H 4.205915 2.497219 2.051810 4.779407 11.986215 43 H 3.977892 3.230439 2.077248 4.551747 11.813295 11 12 13 14 15 11 C 0.000000 12 C 2.089426 0.000000 13 C 3.468737 2.519701 0.000000 14 C 4.332291 3.272351 1.549799 0.000000 15 C 4.201844 3.794309 2.563009 1.566359 0.000000 16 C 4.366251 3.997780 3.596495 2.567802 1.398734 17 C 4.872705 5.004191 4.740128 3.839650 2.400296 18 C 5.273503 5.760776 5.122110 4.369886 2.803541 19 C 5.101729 5.592209 4.443792 3.861116 2.421438 20 C 4.559462 4.675185 3.165673 2.589763 1.395535 21 C 5.684318 4.648276 2.495202 1.477638 2.430901 22 C 6.838744 5.517764 3.567206 2.569226 3.621288 23 C 8.819119 7.164346 5.625219 4.732209 5.850684 24 C 9.026684 7.597453 5.675388 4.793133 5.767891 25 C 10.391179 9.022287 6.994878 6.162710 7.043381 26 C 11.490512 9.980966 8.106860 7.295849 8.255129 27 C 12.758673 11.305250 9.344070 8.556326 9.451312 28 C 13.033303 11.754337 9.610622 8.841938 9.602431 29 C 12.081425 10.959087 8.698870 7.939098 8.588881 30 C 10.737968 9.589752 7.358363 6.565431 7.257469 31 C 14.407718 13.162489 10.983454 10.236887 10.956643 32 H 1.081807 3.133730 4.456404 5.290332 4.955344 33 H 3.149696 1.080324 2.850324 3.381500 4.189050 34 H 4.505719 3.766602 3.832187 2.794681 2.180015 35 H 6.068420 6.723137 6.197654 5.454333 3.888351 36 H 5.969235 5.260784 2.901233 2.194741 2.670259 37 H 9.641371 7.878611 6.536502 5.677964 6.812812 38 H 11.454824 9.807839 8.143943 7.340944 8.395264 39 H 13.620519 12.084104 10.220447 9.443032 10.384389 40 H 12.478905 11.505950 9.156563 8.434165 8.959004 41 H 10.042391 9.056702 6.731572 5.955831 6.519113 42 H 3.745284 3.333586 1.088000 2.177249 2.827772 43 H 4.105430 2.766803 1.092891 2.153881 3.495824 16 17 18 19 20 16 C 0.000000 17 C 1.387522 0.000000 18 C 2.433757 1.396848 0.000000 19 C 2.791180 2.388108 1.381815 0.000000 20 C 2.397652 2.730295 2.379829 1.368155 0.000000 21 C 3.548633 4.682517 4.984944 4.270707 2.997969 22 C 4.496157 5.666697 6.088770 5.486390 4.294162 23 C 6.440124 7.631724 8.232209 7.792048 6.665586 24 C 6.548759 7.632996 8.002554 7.395871 6.309262 25 C 7.854261 8.849238 9.099117 8.432611 7.423675 26 C 8.979838 10.012631 10.355830 9.756324 8.736845 27 C 10.205236 11.174957 11.427561 10.784972 9.822054 28 C 10.440069 11.307038 11.389519 10.656271 9.776566 29 C 9.495959 10.297175 10.265114 9.463328 8.627590 30 C 8.169402 9.027904 9.063888 8.280035 7.376115 31 C 11.800074 12.619043 12.640407 11.888068 11.060687 32 H 5.022334 5.270865 5.526038 5.426371 5.119459 33 H 4.327448 5.476841 6.379477 6.260472 5.259094 34 H 1.083445 2.130150 3.399605 3.873142 3.398936 35 H 3.399348 2.142180 1.089698 2.175987 3.384647 36 H 3.945644 4.859523 4.851058 3.901198 2.689220 37 H 7.297262 8.494427 9.173847 8.804759 7.693904 38 H 9.027115 10.129578 10.610232 10.096684 9.033036 39 H 11.088878 12.083777 12.396735 11.795172 10.819877 40 H 9.909383 10.611605 10.439284 9.575640 8.832544 41 H 7.500077 8.288619 8.210754 7.355813 6.493175 42 H 4.061007 5.016616 5.100690 4.176006 2.921473 43 H 4.462961 5.699136 6.164460 5.493030 4.179013 21 22 23 24 25 21 C 0.000000 22 C 1.383040 0.000000 23 C 3.794803 2.427338 0.000000 24 C 3.531061 2.225529 1.403106 0.000000 25 C 4.809110 3.606946 2.554223 1.471386 0.000000 26 C 6.026712 4.732206 3.021290 2.508637 1.401706 27 C 7.225440 5.989833 4.406167 3.778054 2.422123 28 C 7.420744 6.334864 5.219333 4.266954 2.795788 29 C 6.476502 5.551199 4.971100 3.758028 2.422428 30 C 5.110224 4.166616 3.795312 2.478989 1.402260 31 C 8.800899 7.749200 6.624117 5.697048 4.225904 32 H 6.614376 7.821119 9.859390 10.022620 11.368063 33 H 4.656389 5.277150 6.609438 7.215493 8.659851 34 H 3.876243 4.599440 6.246604 6.585260 7.954798 35 H 6.018052 7.079862 9.170914 8.908092 9.942681 36 H 1.085143 2.090118 4.462518 3.871660 4.929167 37 H 4.841294 3.490304 1.081611 2.238261 2.942405 38 H 6.209399 4.847501 2.716485 2.747409 2.167410 39 H 8.160421 6.878874 5.060565 4.654487 3.405820 40 H 6.957891 6.193007 5.916467 4.626155 3.406589 41 H 4.480551 3.777513 4.069099 2.668799 2.149405 42 H 2.698807 3.894851 6.101795 5.910537 7.104928 43 H 2.766760 3.481304 5.208484 5.380367 6.693766 26 27 28 29 30 26 C 0.000000 27 C 1.386163 0.000000 28 C 2.411097 1.401611 0.000000 29 C 2.792141 2.429258 1.402246 0.000000 30 C 2.417854 2.791397 2.410589 1.385396 0.000000 31 C 3.717786 2.451189 1.430116 2.453077 3.718163 32 H 12.499095 13.751177 13.977601 12.982019 11.652428 33 H 9.504392 10.856586 11.421646 10.736739 9.368666 34 H 8.965519 10.246118 10.621274 9.790644 8.444366 35 H 11.196679 12.222057 12.129153 10.986747 9.840681 36 H 6.255729 7.328054 7.318032 6.226206 4.927044 37 H 2.888909 4.222107 5.270028 5.307315 4.317603 38 H 1.084709 2.129891 3.386496 3.876718 3.408759 39 H 2.148084 1.084453 2.158439 3.411299 3.875836 40 H 3.876730 3.411196 2.158908 1.084603 2.148085 41 H 3.396920 3.875530 3.396989 2.146492 1.084195 42 H 8.301986 9.453369 9.569757 8.556567 7.270354 43 H 7.694776 8.946150 9.311963 8.509404 7.185592 31 32 33 34 35 31 C 0.000000 32 H 15.338352 0.000000 33 H 12.840230 4.165651 0.000000 34 H 12.008085 5.234153 3.873002 0.000000 35 H 13.336313 6.174513 7.364652 4.265657 0.000000 36 H 8.635551 6.805443 5.437855 4.510426 5.830728 37 H 6.602116 10.696901 7.217879 6.994522 10.097011 38 H 4.579167 12.493068 9.227608 8.883768 11.481076 39 H 2.673114 14.632162 11.569440 11.061656 13.193392 40 H 2.675612 13.329590 11.370433 10.304607 11.101334 41 H 4.596637 10.911029 8.947485 7.889603 8.972815 42 H 10.893176 4.587718 3.832755 4.531641 6.138314 43 H 10.686495 5.132963 2.762167 4.519119 7.247449 36 37 38 39 40 36 H 0.000000 37 H 5.541084 0.000000 38 H 6.610357 2.219131 0.000000 39 H 8.328796 4.664952 2.452178 0.000000 40 H 6.550263 6.332197 4.961270 4.306010 0.000000 41 H 4.119106 4.801048 4.302805 4.959979 2.479384 42 H 2.678354 7.076707 8.468782 10.382609 8.898926 43 H 3.313190 6.039021 7.649505 9.763546 9.046366 41 42 43 41 H 0.000000 42 H 6.538430 0.000000 43 H 6.681852 1.782613 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148508 0.0583571 0.0551817 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4174842447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.003284 -0.002528 0.002454 Rot= 1.000000 0.000089 -0.000007 -0.000133 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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1700 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2100 673. Error on total polarization charges = 0.00899 SCF Done: E(RAPF) = -1753.54296572 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014543 -0.000139177 0.000043304 2 9 0.000072270 0.000022702 0.000099721 3 9 -0.000092070 0.000090535 -0.000138600 4 8 -0.000208781 -0.000348873 0.000059120 5 1 0.000166717 -0.000003093 -0.000130903 6 7 -0.000111508 -0.000308708 0.000031025 7 7 -0.000193804 0.000318424 0.000023185 8 7 0.000066592 0.000014176 -0.000174146 9 7 -0.000005429 0.000028042 -0.000241175 10 7 -0.000003245 -0.000102898 0.000116481 11 6 0.000104545 -0.000074921 0.000484464 12 6 0.000039404 -0.000036856 -0.000319112 13 6 0.000090825 -0.000030585 -0.000007689 14 6 0.000196752 0.000464862 -0.000160425 15 6 -0.000148025 -0.000396488 -0.000086510 16 6 0.000052085 0.000104026 0.000012220 17 6 -0.000060840 -0.000300985 -0.000125265 18 6 0.000033775 0.000391678 0.000034523 19 6 0.000083399 -0.000280265 0.000051219 20 6 -0.000068845 0.000477889 0.000062963 21 6 -0.000027931 0.000038656 0.000090771 22 6 -0.000010203 0.000162345 0.000118762 23 6 0.000018611 0.000095706 0.000100112 24 6 0.000008666 -0.000223658 0.000009344 25 6 0.000008285 -0.000025339 0.000032609 26 6 -0.000013398 -0.000089037 0.000063973 27 6 0.000019226 -0.000117032 -0.000006986 28 6 -0.000006321 -0.000108292 0.000117896 29 6 0.000011498 0.000104856 -0.000074354 30 6 -0.000026962 0.000140401 0.000097728 31 6 0.000021287 0.000207907 -0.000271775 32 1 -0.000026614 -0.000019779 0.000071570 33 1 0.000023074 0.000042066 -0.000031053 34 1 -0.000005522 -0.000005934 0.000013678 35 1 -0.000001889 -0.000015867 0.000028066 36 1 0.000028289 -0.000050499 0.000017675 37 1 0.000003469 0.000021664 -0.000016132 38 1 -0.000016431 0.000046175 0.000022686 39 1 0.000010685 -0.000004721 -0.000037062 40 1 0.000010393 -0.000011724 -0.000021040 41 1 -0.000011682 -0.000006696 0.000042505 42 1 -0.000003580 -0.000102375 0.000048519 43 1 -0.000012222 0.000031693 -0.000051891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484464 RMS 0.000138311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432594 RMS 0.000094826 Search for a local minimum. Step number 7 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -2.98D-05 DEPred=-3.36D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 2.1213D-01 9.1785D-02 Trust test= 8.87D-01 RLast= 3.06D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00240 0.00855 0.01047 0.01137 0.01180 Eigenvalues --- 0.01307 0.01457 0.01554 0.01647 0.01690 Eigenvalues --- 0.01705 0.01784 0.01822 0.01963 0.02029 Eigenvalues --- 0.02066 0.02067 0.02099 0.02129 0.02132 Eigenvalues --- 0.02138 0.02171 0.02172 0.02190 0.02203 Eigenvalues --- 0.02206 0.02208 0.02249 0.02279 0.02315 Eigenvalues --- 0.02342 0.02449 0.02473 0.02510 0.02631 Eigenvalues --- 0.03279 0.04440 0.05483 0.06689 0.07263 Eigenvalues --- 0.07853 0.08381 0.09414 0.12320 0.12966 Eigenvalues --- 0.15741 0.15982 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16005 0.16012 0.16042 Eigenvalues --- 0.16222 0.17263 0.19335 0.22025 0.22147 Eigenvalues --- 0.22950 0.23046 0.23493 0.23528 0.23623 Eigenvalues --- 0.23724 0.23980 0.24506 0.24878 0.24969 Eigenvalues --- 0.24994 0.24999 0.25193 0.25411 0.25839 Eigenvalues --- 0.26594 0.27496 0.28126 0.31948 0.32393 Eigenvalues --- 0.34228 0.34361 0.34943 0.35092 0.35135 Eigenvalues --- 0.35321 0.35362 0.35391 0.35440 0.35524 Eigenvalues --- 0.35568 0.35783 0.35802 0.35884 0.36784 Eigenvalues --- 0.39575 0.41003 0.41589 0.42333 0.42504 Eigenvalues --- 0.43328 0.43760 0.44253 0.45375 0.45441 Eigenvalues --- 0.46568 0.46623 0.46636 0.47162 0.47996 Eigenvalues --- 0.48743 0.49927 0.51438 0.51797 0.52150 Eigenvalues --- 0.53559 0.54018 0.54117 0.55803 0.56643 Eigenvalues --- 0.59512 0.64084 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-9.07129141D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85368 -0.02182 0.22001 -0.05187 Iteration 1 RMS(Cart)= 0.00430534 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35060 0.00014 -0.00015 0.00078 0.00063 3.35123 R2 3.18875 0.00004 -0.00012 0.00056 0.00044 3.18919 R3 2.54550 -0.00012 0.00014 -0.00054 -0.00039 2.54511 R4 2.59128 -0.00010 -0.00010 -0.00024 -0.00035 2.59094 R5 1.82762 -0.00016 -0.00008 0.00001 -0.00007 1.82754 R6 2.66085 0.00036 -0.00020 0.00107 0.00087 2.66172 R7 2.56877 0.00011 0.00002 0.00011 0.00013 2.56890 R8 2.49561 -0.00034 -0.00001 -0.00040 -0.00041 2.49520 R9 2.55564 -0.00018 -0.00014 0.00006 -0.00008 2.55556 R10 2.49608 -0.00008 0.00001 -0.00012 -0.00011 2.49597 R11 2.54603 0.00015 -0.00003 0.00029 0.00026 2.54629 R12 2.72432 -0.00009 0.00011 -0.00040 -0.00029 2.72403 R13 2.53530 -0.00012 0.00006 -0.00035 -0.00029 2.53502 R14 2.53150 0.00014 0.00012 0.00010 0.00022 2.53172 R15 2.19712 0.00007 0.00002 0.00001 0.00002 2.19715 R16 2.04432 -0.00008 -0.00004 -0.00007 -0.00011 2.04421 R17 2.04152 -0.00005 -0.00004 -0.00003 -0.00006 2.04145 R18 2.92870 -0.00005 0.00001 -0.00024 -0.00023 2.92846 R19 2.05602 -0.00009 0.00000 -0.00015 -0.00014 2.05588 R20 2.06526 -0.00006 -0.00001 -0.00006 -0.00007 2.06519 R21 2.95999 0.00015 0.00020 0.00008 0.00029 2.96027 R22 2.79233 0.00018 -0.00011 0.00053 0.00042 2.79275 R23 2.64322 -0.00007 -0.00001 -0.00010 -0.00011 2.64312 R24 2.63718 0.00043 -0.00013 0.00084 0.00071 2.63789 R25 2.62204 -0.00003 -0.00003 0.00003 0.00001 2.62205 R26 2.04741 0.00001 -0.00005 0.00010 0.00006 2.04747 R27 2.63966 0.00023 -0.00005 0.00053 0.00047 2.64014 R28 2.61125 -0.00012 0.00013 -0.00065 -0.00052 2.61073 R29 2.05923 -0.00002 -0.00000 -0.00006 -0.00006 2.05917 R30 2.58544 -0.00020 0.00011 -0.00058 -0.00047 2.58497 R31 2.61357 0.00009 0.00019 -0.00008 0.00012 2.61368 R32 2.05062 -0.00005 0.00002 -0.00013 -0.00011 2.05051 R33 2.65149 -0.00012 0.00001 -0.00039 -0.00038 2.65110 R34 2.04395 -0.00003 0.00000 -0.00005 -0.00005 2.04390 R35 2.78052 0.00009 0.00000 0.00017 0.00017 2.78069 R36 2.64884 0.00006 0.00002 0.00006 0.00008 2.64892 R37 2.64989 0.00013 -0.00007 0.00031 0.00024 2.65013 R38 2.61947 -0.00007 0.00007 -0.00025 -0.00017 2.61929 R39 2.04980 -0.00005 -0.00004 -0.00001 -0.00005 2.04975 R40 2.64866 0.00009 -0.00005 0.00022 0.00017 2.64883 R41 2.04932 -0.00003 -0.00002 0.00001 -0.00002 2.04930 R42 2.64986 0.00005 -0.00000 0.00008 0.00008 2.64994 R43 2.70253 -0.00011 0.00001 -0.00021 -0.00019 2.70233 R44 2.61802 -0.00011 0.00006 -0.00027 -0.00021 2.61781 R45 2.04960 -0.00002 -0.00003 0.00004 0.00001 2.04961 R46 2.04883 -0.00004 0.00000 -0.00007 -0.00007 2.04877 A1 1.55423 0.00001 0.00022 -0.00037 -0.00016 1.55407 A2 1.90461 0.00008 0.00017 -0.00011 0.00006 1.90466 A3 1.78805 -0.00024 -0.00036 -0.00002 -0.00038 1.78767 A4 1.78610 -0.00034 -0.00039 -0.00019 -0.00059 1.78551 A5 1.91506 0.00018 0.00022 0.00004 0.00026 1.91532 A6 2.11263 -0.00019 -0.00008 -0.00044 -0.00052 2.11211 A7 2.25500 0.00001 -0.00014 0.00039 0.00024 2.25524 A8 1.95835 0.00004 0.00020 -0.00016 0.00003 1.95839 A9 2.01007 0.00035 0.00046 0.00018 0.00064 2.01070 A10 2.15159 -0.00016 -0.00022 -0.00004 -0.00026 2.15133 A11 2.12150 -0.00019 -0.00023 -0.00013 -0.00036 2.12114 A12 1.92549 0.00005 0.00008 -0.00001 0.00007 1.92556 A13 2.21573 -0.00003 -0.00005 -0.00001 -0.00006 2.21567 A14 2.14197 -0.00002 -0.00003 0.00002 -0.00001 2.14196 A15 1.96038 -0.00013 0.00004 -0.00042 -0.00037 1.96001 A16 1.87774 0.00006 -0.00022 0.00055 0.00034 1.87808 A17 1.90788 0.00003 0.00011 -0.00003 0.00008 1.90796 A18 1.92030 0.00003 -0.00006 0.00011 0.00005 1.92035 A19 1.88375 0.00005 0.00020 -0.00021 -0.00001 1.88374 A20 1.91369 -0.00004 -0.00009 0.00000 -0.00009 1.91360 A21 1.83714 -0.00011 0.00013 -0.00087 -0.00075 1.83640 A22 1.95292 -0.00007 -0.00006 -0.00065 -0.00072 1.95220 A23 1.95785 0.00009 0.00074 -0.00078 -0.00004 1.95781 A24 1.93153 0.00016 -0.00043 0.00122 0.00079 1.93232 A25 1.93717 -0.00002 -0.00033 0.00079 0.00046 1.93763 A26 1.84925 -0.00004 -0.00007 0.00035 0.00028 1.84953 A27 2.09249 -0.00017 -0.00011 -0.00031 -0.00042 2.09207 A28 2.12638 0.00025 0.00005 0.00042 0.00047 2.12685 A29 2.06296 -0.00008 0.00006 -0.00010 -0.00004 2.06292 A30 2.07633 0.00008 0.00003 0.00033 0.00036 2.07669 A31 2.13555 -0.00005 -0.00010 -0.00011 -0.00021 2.13533 A32 2.06967 -0.00003 0.00010 -0.00027 -0.00016 2.06951 A33 2.06527 -0.00004 -0.00002 -0.00001 -0.00003 2.06525 A34 2.08953 0.00007 0.00007 0.00011 0.00018 2.08971 A35 2.12706 -0.00004 -0.00008 -0.00008 -0.00016 2.12690 A36 2.06835 -0.00006 0.00008 -0.00068 -0.00061 2.06774 A37 2.06735 0.00002 -0.00008 0.00041 0.00033 2.06768 A38 2.14591 0.00003 -0.00000 0.00027 0.00026 2.14618 A39 2.09189 0.00017 -0.00009 0.00136 0.00127 2.09316 A40 2.05335 0.00025 -0.00002 0.00092 0.00090 2.05425 A41 2.09354 -0.00017 0.00005 -0.00018 -0.00013 2.09341 A42 2.13562 -0.00008 -0.00003 -0.00078 -0.00081 2.13481 A43 2.23041 0.00025 0.00066 -0.00009 0.00057 2.23097 A44 2.04205 -0.00011 -0.00033 0.00019 -0.00015 2.04190 A45 2.01071 -0.00014 -0.00033 -0.00009 -0.00042 2.01029 A46 1.96628 -0.00006 -0.00024 0.00021 -0.00004 1.96624 A47 2.19029 0.00018 0.00040 -0.00007 0.00032 2.19061 A48 2.12536 -0.00012 -0.00014 -0.00017 -0.00032 2.12505 A49 1.94861 0.00000 -0.00005 0.00006 0.00001 1.94861 A50 2.09945 -0.00000 -0.00005 0.00010 0.00005 2.09950 A51 2.23509 -0.00000 0.00009 -0.00015 -0.00006 2.23503 A52 1.99726 -0.00000 -0.00013 0.00028 0.00015 1.99741 A53 2.09767 0.00002 0.00008 -0.00020 -0.00011 2.09756 A54 2.18820 -0.00002 0.00004 -0.00008 -0.00004 2.18816 A55 2.12292 -0.00004 -0.00001 -0.00006 -0.00007 2.12285 A56 2.08069 0.00002 -0.00000 0.00008 0.00008 2.08076 A57 2.07958 0.00001 0.00001 -0.00002 -0.00001 2.07957 A58 2.10556 -0.00002 0.00000 0.00000 0.00000 2.10556 A59 2.10806 0.00003 0.00001 0.00004 0.00005 2.10811 A60 2.06954 -0.00001 -0.00001 -0.00004 -0.00005 2.06949 A61 2.08981 -0.00002 -0.00004 0.00001 -0.00003 2.08978 A62 2.09961 -0.00002 0.00001 -0.00007 -0.00006 2.09955 A63 2.09376 0.00004 0.00003 0.00006 0.00009 2.09385 A64 2.09589 0.00006 0.00005 0.00002 0.00007 2.09596 A65 2.09270 0.00003 -0.00005 0.00003 -0.00002 2.09268 A66 2.09459 -0.00009 -0.00000 -0.00005 -0.00006 2.09454 A67 2.08925 -0.00005 -0.00003 -0.00003 -0.00006 2.08919 A68 2.09339 0.00004 0.00004 0.00004 0.00008 2.09347 A69 2.10055 0.00000 -0.00001 -0.00001 -0.00002 2.10052 A70 2.10627 0.00001 0.00001 0.00002 0.00003 2.10630 A71 2.07844 0.00002 0.00005 -0.00005 -0.00001 2.07844 A72 2.09847 -0.00003 -0.00005 0.00003 -0.00002 2.09845 A73 3.14482 -0.00030 0.00243 -0.00604 -0.00361 3.14121 A74 3.14108 0.00002 0.00023 0.00063 0.00085 3.14193 D1 -0.00561 -0.00002 -0.00096 0.00033 -0.00063 -0.00624 D2 3.08266 -0.00004 -0.00075 -0.00049 -0.00124 3.08142 D3 -0.00015 0.00001 0.00094 -0.00037 0.00056 0.00042 D4 3.13288 0.00000 0.00034 -0.00029 0.00006 3.13293 D5 -2.89512 0.00003 -0.00014 0.00397 0.00383 -2.89129 D6 -0.79616 0.00012 -0.00061 0.00454 0.00393 -0.79224 D7 1.27952 0.00008 -0.00023 0.00400 0.00377 1.28329 D8 0.00346 -0.00008 -0.00076 -0.00140 -0.00216 0.00130 D9 3.13631 0.00001 0.00023 0.00009 0.00033 3.13664 D10 -0.00499 0.00003 0.00026 0.00059 0.00085 -0.00414 D11 3.13735 0.00004 0.00036 0.00053 0.00088 3.13823 D12 -0.00269 -0.00006 -0.00070 -0.00111 -0.00180 -0.00450 D13 -3.11347 -0.00005 -0.00055 -0.00055 -0.00110 -3.11457 D14 -0.00051 0.00009 0.00092 0.00158 0.00249 0.00198 D15 -3.13353 -0.00000 -0.00006 0.00011 0.00005 -3.13348 D16 0.00512 0.00002 0.00028 0.00033 0.00061 0.00573 D17 -3.13718 0.00001 0.00019 0.00039 0.00058 -3.13661 D18 3.11264 -0.00000 0.00012 -0.00031 -0.00018 3.11245 D19 -0.02966 -0.00001 0.00003 -0.00025 -0.00022 -0.02988 D20 1.78389 -0.00001 -0.00036 0.00009 -0.00027 1.78362 D21 -0.33194 -0.00000 -0.00017 -0.00016 -0.00033 -0.33228 D22 -2.40889 -0.00001 -0.00000 -0.00046 -0.00047 -2.40935 D23 -1.32027 0.00001 -0.00019 0.00078 0.00059 -1.31968 D24 2.84708 0.00001 -0.00000 0.00053 0.00052 2.84761 D25 0.77014 0.00000 0.00017 0.00022 0.00039 0.77053 D26 0.01003 0.00002 0.00070 -0.00019 0.00051 0.01054 D27 -3.08050 0.00002 0.00049 0.00059 0.00108 -3.07942 D28 -0.01034 -0.00001 0.00002 -0.00010 -0.00007 -0.01042 D29 -3.14104 -0.00001 -0.00022 -0.00001 -0.00022 -3.14126 D30 1.13514 -0.00002 0.00139 0.00262 0.00401 1.13915 D31 -0.97786 0.00004 0.00162 0.00327 0.00489 -0.97297 D32 -3.02599 0.00001 0.00217 0.00159 0.00376 -3.02223 D33 -3.05679 -0.00001 0.00110 0.00313 0.00423 -3.05256 D34 1.11339 0.00005 0.00134 0.00377 0.00511 1.11850 D35 -0.93474 0.00001 0.00189 0.00209 0.00398 -0.93076 D36 -0.96925 -0.00001 0.00108 0.00306 0.00414 -0.96511 D37 -3.08226 0.00006 0.00131 0.00371 0.00502 -3.07724 D38 1.15280 0.00002 0.00187 0.00202 0.00389 1.15669 D39 -0.04308 0.00002 0.00156 -0.00456 -0.00300 -0.04608 D40 -3.12768 0.00001 0.00150 -0.00469 -0.00318 -3.13087 D41 1.99984 -0.00006 0.00140 -0.00527 -0.00387 1.99597 D42 -1.08476 -0.00007 0.00135 -0.00540 -0.00406 -1.08881 D43 -2.18193 -0.00002 0.00073 -0.00345 -0.00271 -2.18465 D44 1.01665 -0.00003 0.00067 -0.00357 -0.00290 1.01375 D45 0.11009 0.00001 0.00108 0.00016 0.00124 0.11133 D46 -3.02408 -0.00001 0.00099 -0.00064 0.00035 -3.02372 D47 -1.93965 0.00011 0.00066 0.00123 0.00190 -1.93775 D48 1.20937 0.00009 0.00058 0.00044 0.00101 1.21038 D49 2.24580 -0.00005 0.00140 -0.00088 0.00052 2.24632 D50 -0.88837 -0.00007 0.00131 -0.00168 -0.00037 -0.88873 D51 -3.10854 -0.00001 -0.00003 -0.00020 -0.00023 -3.10877 D52 -0.02931 -0.00000 0.00058 -0.00114 -0.00056 -0.02987 D53 -0.02189 0.00001 0.00003 -0.00006 -0.00003 -0.02192 D54 3.05735 0.00002 0.00064 -0.00100 -0.00036 3.05698 D55 0.05456 0.00003 0.00029 0.00084 0.00113 0.05569 D56 -3.12639 -0.00000 0.00030 -0.00040 -0.00010 -3.12649 D57 -3.03097 0.00002 0.00024 0.00072 0.00095 -3.03001 D58 0.07127 -0.00001 0.00024 -0.00052 -0.00028 0.07099 D59 3.14028 0.00001 0.00031 -0.00017 0.00014 3.14042 D60 -0.05665 -0.00000 -0.00030 0.00036 0.00006 -0.05659 D61 0.05867 0.00000 -0.00027 0.00074 0.00047 0.05913 D62 -3.13826 -0.00001 -0.00089 0.00127 0.00038 -3.13788 D63 -3.11035 -0.00001 -0.00031 0.00037 0.00005 -3.11030 D64 0.08961 -0.00000 -0.00019 0.00056 0.00036 0.08997 D65 0.08733 0.00001 0.00031 -0.00017 0.00014 0.08747 D66 -2.99590 0.00002 0.00043 0.00002 0.00046 -2.99544 D67 -0.03800 -0.00001 -0.00004 -0.00038 -0.00043 -0.03843 D68 3.04243 -0.00002 -0.00017 -0.00058 -0.00075 3.04168 D69 3.06042 -0.00001 -0.00023 -0.00050 -0.00073 3.05969 D70 -0.04093 0.00001 -0.00023 0.00074 0.00051 -0.04043 D71 0.07758 0.00003 0.00036 0.00013 0.00049 0.07807 D72 -3.12190 0.00001 0.00058 -0.00075 -0.00017 -3.12207 D73 -3.07133 0.00005 0.00044 0.00092 0.00136 -3.06997 D74 0.01238 0.00003 0.00066 0.00004 0.00070 0.01308 D75 0.00597 -0.00001 -0.00077 0.00035 -0.00041 0.00556 D76 3.13601 -0.00001 -0.00052 0.00026 -0.00026 3.13576 D77 -3.12622 0.00000 -0.00012 0.00026 0.00014 -3.12608 D78 0.00382 0.00000 0.00013 0.00016 0.00030 0.00412 D79 -3.05911 -0.00002 0.00059 -0.00167 -0.00108 -3.06018 D80 0.08194 -0.00001 0.00052 -0.00146 -0.00094 0.08100 D81 0.09465 -0.00002 0.00033 -0.00157 -0.00124 0.09341 D82 -3.04749 -0.00002 0.00025 -0.00136 -0.00111 -3.04860 D83 -3.13890 0.00000 -0.00004 0.00016 0.00011 -3.13878 D84 0.00971 -0.00000 -0.00003 0.00005 0.00001 0.00972 D85 0.00324 -0.00000 0.00003 -0.00005 -0.00002 0.00322 D86 -3.13133 -0.00000 0.00004 -0.00016 -0.00012 -3.13146 D87 3.13917 -0.00000 0.00004 -0.00012 -0.00008 3.13909 D88 -0.00119 -0.00000 0.00008 -0.00017 -0.00009 -0.00127 D89 -0.00296 0.00000 -0.00003 0.00009 0.00005 -0.00290 D90 3.13987 0.00000 0.00001 0.00004 0.00004 3.13992 D91 -0.00121 0.00000 -0.00001 0.00002 0.00001 -0.00121 D92 -3.14043 -0.00000 -0.00001 -0.00005 -0.00006 -3.14049 D93 3.13352 0.00000 -0.00002 0.00012 0.00011 3.13362 D94 -0.00570 0.00000 -0.00002 0.00006 0.00004 -0.00566 D95 -0.00114 -0.00000 -0.00002 -0.00001 -0.00003 -0.00117 D96 3.14145 -0.00000 0.00001 -0.00013 -0.00012 3.14133 D97 3.13809 0.00000 -0.00002 0.00005 0.00003 3.13812 D98 -0.00251 -0.00000 0.00001 -0.00006 -0.00005 -0.00256 D99 0.00142 0.00000 0.00002 0.00005 0.00007 0.00149 D100 -3.14101 0.00000 0.00001 0.00000 0.00001 -3.14100 D101 -3.14117 0.00000 -0.00001 0.00016 0.00015 -3.14101 D102 -0.00041 0.00000 -0.00002 0.00011 0.00009 -0.00032 D103 0.00064 -0.00000 0.00001 -0.00009 -0.00008 0.00057 D104 3.14098 -0.00000 -0.00003 -0.00003 -0.00007 3.14092 D105 -3.14010 -0.00000 0.00002 -0.00004 -0.00002 -3.14012 D106 0.00024 -0.00000 -0.00002 0.00001 -0.00001 0.00023 Item Value Threshold Converged? Maximum Force 0.000433 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.021969 0.000006 NO RMS Displacement 0.004306 0.000004 NO Predicted change in Energy=-4.519165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182513 5.349626 7.722281 2 9 0 -0.339007 7.435228 1.439574 3 9 0 2.947386 10.164500 4.814352 4 8 0 2.706827 5.927723 5.035331 5 1 0 1.758514 5.743484 4.990288 6 7 0 5.181762 6.074074 1.637636 7 7 0 4.921606 8.138692 2.527272 8 7 0 4.747196 7.187402 3.472508 9 7 0 1.874501 7.722101 8.748843 10 7 0 -0.088311 9.153895 15.955181 11 6 0 5.180466 7.420397 1.449506 12 6 0 4.901666 5.966611 2.923504 13 6 0 4.405821 7.540679 4.827705 14 6 0 2.902597 7.319201 5.132266 15 6 0 2.009188 8.106063 4.114120 16 6 0 1.194114 7.407293 3.217639 17 6 0 0.440140 8.121441 2.297451 18 6 0 0.421249 9.518357 2.284995 19 6 0 1.258461 10.196118 3.150078 20 6 0 2.046935 9.498518 4.023481 21 6 0 2.550361 7.840213 6.469634 22 6 0 2.193765 7.118357 7.594237 23 6 0 1.753216 5.498323 9.347625 24 6 0 1.634868 6.842704 9.730731 25 6 0 1.268041 7.316316 11.074747 26 6 0 1.104906 6.429149 12.147696 27 6 0 0.755772 6.897430 13.404681 28 6 0 0.565106 8.271357 13.606516 29 6 0 0.728540 9.167869 12.540699 30 6 0 1.077232 8.689137 11.288402 31 6 0 0.204538 8.758334 14.901808 32 1 0 5.380940 7.886132 0.493952 33 1 0 4.802277 5.053616 3.492353 34 1 0 1.172237 6.324807 3.176866 35 1 0 -0.292298 10.022399 1.633718 36 1 0 2.563578 8.917646 6.597596 37 1 0 1.596717 4.616127 9.953479 38 1 0 1.255089 5.363208 12.014466 39 1 0 0.632024 6.206196 14.231057 40 1 0 0.580967 10.230576 12.699605 41 1 0 1.205214 9.374517 10.458174 42 1 0 4.664457 8.587803 4.969903 43 1 0 4.983828 6.922383 5.519039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.083799 0.000000 3 F 5.676626 5.444119 0.000000 4 O 2.797999 4.947640 4.249350 0.000000 5 H 2.792612 4.457484 4.581457 0.967094 0.000000 6 N 6.822259 5.689539 5.640527 4.206074 4.802936 7 N 6.501510 5.417748 3.637606 4.010485 4.669970 8 N 5.292976 5.483037 3.728669 2.862222 3.649764 9 N 2.603332 7.642468 4.753588 4.207461 4.249131 10 N 9.349318 14.619149 11.591153 11.724509 11.630586 11 C 7.254208 5.519502 4.882514 4.604901 5.201821 12 C 5.550020 5.641235 5.001678 3.046087 3.768393 13 C 4.257040 5.831290 3.001941 2.351876 3.203839 14 C 3.332555 4.915021 2.863355 1.408522 1.952426 15 C 4.543876 3.621772 2.368059 2.465866 2.532250 16 C 5.050022 2.347926 3.636707 2.789522 2.495815 17 C 6.336214 1.346815 4.098190 4.176871 3.826769 18 C 7.074210 2.373215 3.632701 5.067629 4.832862 19 C 6.726618 3.619425 2.371345 4.885810 4.843798 20 C 5.559929 4.077556 1.371066 3.769599 3.888211 21 C 2.812021 5.814977 2.880953 2.395689 2.685471 22 C 1.773396 6.662973 4.192217 2.868596 2.976620 23 C 1.687646 8.406323 6.614364 4.437300 4.364231 24 C 2.561849 8.543451 6.076825 4.902353 4.867789 25 C 3.992888 9.768997 7.079893 6.361826 6.303570 26 C 4.680909 10.851772 8.433594 7.307757 7.219822 27 C 6.059781 12.027117 9.448315 8.648292 8.552139 28 C 6.765851 12.229105 9.303837 9.140284 9.058352 29 C 6.317449 11.286128 8.100184 8.410869 8.354398 30 C 5.009111 10.028830 6.898368 7.027224 6.986219 31 C 8.190072 13.538013 10.547856 10.565092 10.475800 32 H 8.301358 5.815093 5.457014 5.622310 6.158730 33 H 4.984283 6.026506 5.595483 2.745133 3.461823 34 H 4.757355 2.556380 4.536050 2.442649 1.992525 35 H 8.064124 2.594866 4.542265 6.110000 5.812186 36 H 3.760438 6.101455 2.209505 3.376512 3.647859 37 H 2.420624 9.175017 7.682406 5.209683 5.092187 38 H 4.391259 10.893244 8.818044 7.150842 7.052455 39 H 6.745509 12.887027 10.473939 9.430998 9.320670 40 H 7.152788 11.638240 8.232953 9.042949 8.997454 41 H 4.963867 9.353107 5.959191 6.598671 6.586981 42 H 4.921526 6.231076 2.336344 3.303426 4.066334 43 H 3.895537 6.725892 3.892943 2.531414 3.474483 6 7 8 9 10 6 N 0.000000 7 N 2.263135 0.000000 8 N 2.189772 1.352346 0.000000 9 N 8.013939 6.940197 6.031417 0.000000 10 N 15.564416 14.367973 13.530201 7.604865 0.000000 11 C 1.359404 1.320809 2.081958 8.018775 15.529960 12 C 1.320401 2.208015 1.347441 6.795589 14.313743 13 C 3.595769 2.432210 1.441492 4.670740 12.108692 14 C 4.354006 3.396168 2.484897 3.781394 11.377483 15 C 4.508567 3.316825 2.958427 4.652550 12.070965 16 C 4.491683 3.860796 3.568991 5.581778 12.920534 17 C 5.206730 4.487388 4.561130 6.620976 13.706890 18 C 5.911399 4.713320 5.055428 6.864386 13.684534 19 C 5.888210 4.247296 4.618181 6.151945 12.917843 20 C 5.219791 3.514471 3.596698 5.051181 12.126149 21 C 5.778557 4.610218 3.772931 2.380237 9.932973 22 C 6.745350 5.844342 4.849064 1.341473 8.902622 23 C 8.457561 7.970411 6.806901 2.306175 7.772659 24 C 8.869579 8.023219 6.997911 1.339727 6.859645 25 C 10.291716 9.331889 8.361529 2.437680 5.388416 26 C 11.278661 10.490104 9.439286 3.717016 4.831661 27 C 12.598835 11.713792 10.708109 4.858854 3.508442 28 C 13.015208 11.905727 11.016485 5.060947 2.592693 29 C 12.177008 10.904573 10.114541 4.216829 3.510859 30 C 10.808469 9.583298 8.764248 2.831988 4.832527 31 C 14.419301 13.257594 12.398890 6.459221 1.162680 32 H 2.152031 2.099801 3.124364 8.970242 16.448998 33 H 2.150656 3.234704 2.134589 6.582048 14.001864 34 H 4.302137 4.215438 3.689418 5.787273 13.148310 35 H 6.749416 5.615299 6.067524 7.785331 14.349223 36 H 6.288242 4.768081 4.186658 2.555781 9.728963 37 H 9.172317 8.866335 7.651141 3.342962 7.710454 38 H 11.117675 10.542936 9.406782 4.075825 5.630565 39 H 13.390737 12.614025 11.560441 5.822061 3.490046 40 H 12.681127 11.255820 10.571551 4.855327 3.493701 41 H 10.222903 8.845227 8.131952 2.469866 5.651457 42 H 4.206000 2.496853 2.051867 4.776366 11.982720 43 H 3.977951 3.230162 2.077142 4.554020 11.816061 11 12 13 14 15 11 C 0.000000 12 C 2.088994 0.000000 13 C 3.467964 2.519828 0.000000 14 C 4.331472 3.271758 1.549675 0.000000 15 C 4.198490 3.789623 2.563731 1.566510 0.000000 16 C 4.360903 3.988486 3.595159 2.567580 1.398678 17 C 4.866330 4.994040 4.739841 3.839721 2.400507 18 C 5.267792 5.752975 5.123807 4.370392 2.803894 19 C 5.096931 5.586860 4.446534 3.861205 2.421012 20 C 4.556639 4.672666 3.169268 2.590557 1.395913 21 C 5.682903 4.649091 2.495673 1.477862 2.431458 22 C 6.838811 5.520415 3.567247 2.569841 3.622271 23 C 8.821604 7.169474 5.624696 4.733490 5.852812 24 C 9.026832 7.601174 5.674946 4.793753 5.769100 25 C 10.390533 9.025945 6.994393 6.163186 7.044383 26 C 11.491042 9.985742 8.106406 7.296585 8.256399 27 C 12.758433 11.309726 9.343508 8.556845 9.452321 28 C 13.031446 11.757735 9.610021 8.842136 9.603035 29 C 12.078405 10.961453 8.698300 7.939079 8.589222 30 C 10.735461 9.592182 7.357925 6.565569 7.258019 31 C 14.405359 13.165731 10.982760 10.236922 10.957027 32 H 1.081749 3.133207 4.455514 5.289381 4.952040 33 H 3.149270 1.080290 2.850583 3.380972 4.183942 34 H 4.499999 3.755147 3.828796 2.794021 2.179863 35 H 6.062631 6.714925 6.199420 5.454766 3.888647 36 H 5.965961 5.260628 2.902139 2.194802 2.670894 37 H 9.644934 7.884607 6.535873 5.679439 6.815269 38 H 11.456832 9.813623 8.143588 7.341994 8.396868 39 H 13.620964 12.089168 10.219854 9.443637 10.385495 40 H 12.474664 11.507475 9.155974 8.433902 8.959014 41 H 10.038791 9.058081 6.731198 5.955731 6.519385 42 H 3.744636 3.333866 1.087925 2.177123 2.831059 43 H 4.104605 2.767137 1.092852 2.153737 3.496195 16 17 18 19 20 16 C 0.000000 17 C 1.387527 0.000000 18 C 2.433872 1.397099 0.000000 19 C 2.790385 2.387657 1.381540 0.000000 20 C 2.397896 2.730808 2.380248 1.367907 0.000000 21 C 3.549970 4.683933 4.986029 4.270684 2.997845 22 C 4.498599 5.668979 6.090144 5.486160 4.293835 23 C 6.444648 7.636090 8.235019 7.792538 6.665909 24 C 6.552358 7.636504 8.004435 7.395408 6.308395 25 C 7.857982 8.852942 9.100867 8.431709 7.422199 26 C 8.983910 10.016641 10.357773 9.755551 8.735635 27 C 10.209207 11.178926 11.429286 10.783826 9.820370 28 C 10.443707 11.310749 11.390897 10.654695 9.774267 29 C 9.499254 10.300598 10.266291 9.461600 8.624992 30 C 8.172759 9.031355 9.065277 8.278656 7.373907 31 C 11.803574 12.622637 12.641541 11.886174 11.058042 32 H 5.017696 5.264929 5.520012 5.420874 5.115951 33 H 4.316724 5.465123 6.370638 6.254687 5.256535 34 H 1.083475 2.130078 3.399732 3.872364 3.399161 35 H 3.399560 2.142580 1.089665 2.175862 3.384882 36 H 3.947240 4.861500 4.852727 3.901693 2.688941 37 H 7.302344 8.499392 9.177103 8.805508 7.694499 38 H 9.031399 10.133725 10.612406 10.096257 9.032367 39 H 11.092969 12.087843 12.398518 11.794066 10.818317 40 H 9.912343 10.614759 10.440157 9.573592 8.829502 41 H 7.503028 8.291740 8.211951 7.354327 6.490697 42 H 4.062919 5.020393 5.106807 4.183211 2.928573 43 H 4.460214 5.697497 6.165651 5.496151 4.183122 21 22 23 24 25 21 C 0.000000 22 C 1.383101 0.000000 23 C 3.795092 2.427543 0.000000 24 C 3.530992 2.225524 1.402903 0.000000 25 C 4.808937 3.606952 2.554103 1.471478 0.000000 26 C 6.026677 4.732295 3.021116 2.508706 1.401749 27 C 7.225252 5.989815 4.405916 3.778056 2.422081 28 C 7.420391 6.334780 5.219145 4.266983 2.795725 29 C 6.476074 5.551114 4.971041 3.758157 2.422463 30 C 5.109923 4.166635 3.795374 2.479236 1.402389 31 C 8.800420 7.749009 6.623823 5.696974 4.225737 32 H 6.612341 7.820589 9.861518 10.021970 11.366347 33 H 4.658374 5.281376 6.616551 7.221542 8.666217 34 H 3.877886 4.602869 6.252909 6.590553 7.960451 35 H 6.019030 7.081084 9.173644 8.909885 9.944374 36 H 1.085086 2.089855 4.462187 3.870971 4.928240 37 H 4.841626 3.490508 1.081583 2.238017 2.942158 38 H 6.209545 4.847689 2.716327 2.747469 2.167457 39 H 8.160253 6.878841 5.060244 4.654436 3.405757 40 H 6.957362 6.192884 5.916431 4.626294 3.406633 41 H 4.480175 3.777516 4.069214 2.669055 2.149489 42 H 2.697681 3.892392 6.097922 5.906713 7.100805 43 H 2.769081 3.482715 5.207963 5.381472 6.695382 26 27 28 29 30 26 C 0.000000 27 C 1.386070 0.000000 28 C 2.411072 1.401702 0.000000 29 C 2.792255 2.429424 1.402287 0.000000 30 C 2.417995 2.791449 2.410490 1.385286 0.000000 31 C 3.717647 2.451166 1.430013 2.452984 3.717941 32 H 12.498681 13.749786 13.974261 12.977356 11.648470 33 H 9.511971 10.864073 11.428200 10.742205 9.373971 34 H 8.971690 10.252294 10.627100 9.795981 8.449621 35 H 11.198543 12.223724 12.130506 10.987928 9.842059 36 H 6.254914 7.327062 7.316866 6.224986 4.925962 37 H 2.888515 4.221650 5.269688 5.307146 4.317557 38 H 1.084682 2.129753 3.386448 3.876805 3.408901 39 H 2.147957 1.084443 2.158570 3.411471 3.875878 40 H 3.876849 3.411385 2.158999 1.084608 2.147977 41 H 3.397019 3.875546 3.396874 2.146353 1.084160 42 H 8.297644 9.448844 9.565348 8.552477 7.266490 43 H 7.696000 8.947649 9.314082 8.511956 7.188078 31 32 33 34 35 31 C 0.000000 32 H 15.334346 0.000000 33 H 12.846781 4.165142 0.000000 34 H 12.013857 5.229622 3.859099 0.000000 35 H 13.337425 6.168333 7.355136 4.265953 0.000000 36 H 8.634256 6.801178 5.439212 4.512210 5.832375 37 H 6.601667 10.700277 7.225867 7.001589 10.100226 38 H 4.579004 12.494400 9.236060 8.890147 11.483136 39 H 2.673212 14.631556 11.577530 11.068019 13.195103 40 H 2.675610 13.323442 11.375142 10.309568 11.102242 41 H 4.596402 10.905856 8.951631 7.894255 8.974035 42 H 10.888649 4.586919 3.833095 4.531195 6.144723 43 H 10.688718 5.132057 2.762735 4.513435 7.248677 36 37 38 39 40 36 H 0.000000 37 H 5.540743 0.000000 38 H 6.609739 2.218673 0.000000 39 H 8.327820 4.664400 2.451961 0.000000 40 H 6.548973 6.332061 4.961363 4.306227 0.000000 41 H 4.118003 4.801070 4.302921 4.959985 2.479220 42 H 2.678035 7.072571 8.464494 10.377935 8.895048 43 H 3.316922 6.037847 7.650170 9.764752 9.049302 41 42 43 41 H 0.000000 42 H 6.535013 0.000000 43 H 6.684755 1.782462 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3151928 0.0583372 0.0551746 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3814428413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.003700 -0.001844 0.001183 Rot= 1.000000 0.000031 0.000003 -0.000133 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= 37425072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2888 1741. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3005 857. Error on total polarization charges = 0.00899 SCF Done: E(RAPF) = -1753.54296964 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000019616 0.000005554 0.000029455 2 9 -0.000002935 -0.000029501 0.000008674 3 9 -0.000006719 -0.000049867 -0.000077991 4 8 -0.000144620 -0.000174416 0.000137577 5 1 0.000134916 0.000008561 -0.000029974 6 7 0.000124640 -0.000093664 -0.000020870 7 7 0.000155900 0.000062655 0.000042198 8 7 -0.000025351 -0.000017466 -0.000090165 9 7 -0.000000339 0.000011147 -0.000096069 10 7 -0.000031733 0.000021384 0.000043362 11 6 -0.000200199 0.000005119 0.000063912 12 6 -0.000030982 0.000011189 -0.000040413 13 6 -0.000066662 0.000017950 0.000017285 14 6 -0.000012734 0.000189462 -0.000037201 15 6 -0.000006270 -0.000073706 0.000050362 16 6 0.000031494 0.000071433 -0.000019099 17 6 -0.000011452 -0.000063110 -0.000068940 18 6 -0.000006894 0.000078690 0.000011339 19 6 0.000026221 -0.000017027 0.000054095 20 6 0.000010077 0.000107005 0.000013398 21 6 0.000031992 -0.000096536 -0.000012990 22 6 0.000012145 0.000021488 0.000001646 23 6 0.000014998 0.000024499 -0.000050781 24 6 -0.000006785 -0.000060173 0.000073347 25 6 -0.000004618 0.000020409 0.000013680 26 6 0.000007968 -0.000052383 -0.000020290 27 6 -0.000012364 -0.000021415 0.000068349 28 6 -0.000018488 -0.000004422 0.000001237 29 6 -0.000009206 0.000062292 -0.000000705 30 6 0.000017934 0.000002220 0.000001026 31 6 0.000066321 -0.000040802 -0.000070732 32 1 -0.000006878 -0.000009862 0.000018784 33 1 0.000008264 0.000031913 0.000005412 34 1 -0.000018626 0.000019818 0.000003445 35 1 -0.000008114 -0.000017862 0.000007533 36 1 -0.000003149 -0.000005356 -0.000003518 37 1 0.000009398 0.000000789 -0.000014787 38 1 -0.000011992 0.000030389 0.000014252 39 1 0.000005299 0.000004765 -0.000021362 40 1 0.000007729 -0.000017704 -0.000012048 41 1 -0.000005371 -0.000000177 0.000016817 42 1 0.000032089 -0.000004875 0.000000138 43 1 -0.000025288 0.000041593 -0.000009388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200199 RMS 0.000053504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157785 RMS 0.000031510 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= -3.92D-06 DEPred=-4.52D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.1213D-01 5.6212D-02 Trust test= 8.68D-01 RLast= 1.87D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00807 0.00985 0.01137 0.01179 Eigenvalues --- 0.01286 0.01452 0.01555 0.01650 0.01693 Eigenvalues --- 0.01719 0.01785 0.01821 0.01968 0.02028 Eigenvalues --- 0.02067 0.02067 0.02088 0.02129 0.02136 Eigenvalues --- 0.02154 0.02171 0.02172 0.02200 0.02203 Eigenvalues --- 0.02206 0.02235 0.02263 0.02281 0.02314 Eigenvalues --- 0.02348 0.02447 0.02499 0.02510 0.03055 Eigenvalues --- 0.03579 0.04445 0.05488 0.06808 0.07332 Eigenvalues --- 0.07784 0.08372 0.09433 0.11861 0.12963 Eigenvalues --- 0.15839 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16023 0.16046 Eigenvalues --- 0.16149 0.17512 0.20195 0.21985 0.22062 Eigenvalues --- 0.22935 0.22995 0.23430 0.23548 0.23672 Eigenvalues --- 0.23763 0.24007 0.24545 0.24845 0.24977 Eigenvalues --- 0.24999 0.25005 0.25128 0.25567 0.25838 Eigenvalues --- 0.26390 0.27755 0.28327 0.31887 0.33519 Eigenvalues --- 0.34335 0.34363 0.34947 0.35094 0.35301 Eigenvalues --- 0.35357 0.35371 0.35437 0.35503 0.35541 Eigenvalues --- 0.35766 0.35792 0.35806 0.35888 0.36935 Eigenvalues --- 0.39526 0.40923 0.41367 0.41590 0.42349 Eigenvalues --- 0.43417 0.43762 0.44272 0.45381 0.45446 Eigenvalues --- 0.46572 0.46608 0.46721 0.46901 0.48078 Eigenvalues --- 0.48774 0.49553 0.51460 0.51918 0.52265 Eigenvalues --- 0.53457 0.53739 0.54160 0.55602 0.56710 Eigenvalues --- 0.59515 0.63599 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.91018257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03604 0.13783 -0.04468 -0.11990 -0.00929 Iteration 1 RMS(Cart)= 0.00157673 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35123 -0.00002 0.00022 -0.00004 0.00018 3.35141 R2 3.18919 -0.00005 0.00019 -0.00016 0.00004 3.18922 R3 2.54511 0.00001 -0.00017 0.00005 -0.00013 2.54499 R4 2.59094 -0.00007 0.00015 -0.00031 -0.00016 2.59078 R5 1.82754 -0.00013 0.00015 -0.00035 -0.00020 1.82734 R6 2.66172 0.00016 0.00022 0.00040 0.00062 2.66234 R7 2.56890 0.00004 -0.00003 0.00013 0.00010 2.56900 R8 2.49520 -0.00003 -0.00004 -0.00012 -0.00017 2.49503 R9 2.55556 -0.00004 0.00012 -0.00018 -0.00007 2.55550 R10 2.49597 -0.00002 -0.00001 -0.00004 -0.00006 2.49591 R11 2.54629 0.00000 0.00007 0.00002 0.00009 2.54638 R12 2.72403 0.00003 -0.00014 0.00008 -0.00006 2.72397 R13 2.53502 -0.00002 -0.00003 -0.00008 -0.00010 2.53492 R14 2.53172 0.00008 -0.00014 0.00029 0.00015 2.53187 R15 2.19715 0.00005 -0.00003 0.00006 0.00004 2.19718 R16 2.04421 -0.00002 0.00004 -0.00012 -0.00008 2.04413 R17 2.04145 -0.00002 0.00005 -0.00011 -0.00007 2.04139 R18 2.92846 -0.00002 -0.00004 -0.00009 -0.00013 2.92833 R19 2.05588 0.00000 0.00003 -0.00006 -0.00003 2.05585 R20 2.06519 -0.00004 0.00005 -0.00016 -0.00011 2.06508 R21 2.96027 0.00002 -0.00049 0.00038 -0.00010 2.96017 R22 2.79275 -0.00008 0.00022 -0.00023 -0.00001 2.79275 R23 2.64312 -0.00001 0.00003 -0.00007 -0.00004 2.64308 R24 2.63789 0.00004 -0.00003 0.00022 0.00020 2.63809 R25 2.62205 -0.00000 0.00004 -0.00003 0.00001 2.62206 R26 2.04747 -0.00002 0.00005 -0.00008 -0.00002 2.04745 R27 2.64014 0.00006 0.00001 0.00024 0.00025 2.64038 R28 2.61073 0.00003 -0.00012 0.00002 -0.00010 2.61063 R29 2.05917 -0.00001 0.00001 -0.00004 -0.00003 2.05913 R30 2.58497 -0.00003 -0.00010 -0.00010 -0.00020 2.58477 R31 2.61368 -0.00003 -0.00013 0.00010 -0.00004 2.61365 R32 2.05051 -0.00001 0.00001 -0.00002 -0.00001 2.05050 R33 2.65110 -0.00001 -0.00002 -0.00010 -0.00012 2.65099 R34 2.04390 -0.00001 0.00001 -0.00005 -0.00004 2.04386 R35 2.78069 0.00003 -0.00001 0.00013 0.00012 2.78081 R36 2.64892 0.00003 -0.00004 0.00010 0.00006 2.64898 R37 2.65013 0.00001 0.00004 0.00005 0.00009 2.65023 R38 2.61929 0.00002 -0.00005 0.00003 -0.00003 2.61927 R39 2.04975 -0.00003 0.00006 -0.00014 -0.00008 2.04967 R40 2.64883 0.00001 0.00002 0.00004 0.00006 2.64889 R41 2.04930 -0.00002 0.00004 -0.00008 -0.00004 2.04926 R42 2.64994 0.00002 -0.00001 0.00007 0.00006 2.65000 R43 2.70233 -0.00004 0.00001 -0.00015 -0.00013 2.70220 R44 2.61781 -0.00001 -0.00004 -0.00004 -0.00008 2.61773 R45 2.04961 -0.00002 0.00005 -0.00008 -0.00004 2.04958 R46 2.04877 -0.00001 0.00002 -0.00006 -0.00005 2.04872 A1 1.55407 0.00001 -0.00014 0.00009 -0.00006 1.55401 A2 1.90466 0.00004 -0.00031 0.00046 0.00014 1.90481 A3 1.78767 -0.00008 0.00032 -0.00064 -0.00032 1.78735 A4 1.78551 -0.00007 0.00034 -0.00068 -0.00034 1.78517 A5 1.91532 0.00004 -0.00021 0.00035 0.00014 1.91546 A6 2.11211 -0.00002 0.00002 -0.00021 -0.00019 2.11192 A7 2.25524 -0.00002 0.00019 -0.00013 0.00006 2.25530 A8 1.95839 -0.00000 -0.00007 0.00011 0.00004 1.95843 A9 2.01070 0.00008 -0.00039 0.00080 0.00041 2.01111 A10 2.15133 -0.00004 0.00019 -0.00039 -0.00020 2.15113 A11 2.12114 -0.00004 0.00020 -0.00042 -0.00022 2.12091 A12 1.92556 0.00003 -0.00006 0.00017 0.00011 1.92567 A13 2.21567 0.00001 -0.00000 0.00004 0.00004 2.21571 A14 2.14196 -0.00004 0.00006 -0.00021 -0.00015 2.14181 A15 1.96001 0.00002 -0.00001 -0.00000 -0.00002 1.95999 A16 1.87808 -0.00001 0.00009 0.00001 0.00010 1.87817 A17 1.90796 0.00000 0.00002 0.00004 0.00005 1.90802 A18 1.92035 0.00002 -0.00009 0.00030 0.00021 1.92056 A19 1.88374 -0.00002 -0.00015 -0.00003 -0.00017 1.88357 A20 1.91360 -0.00001 0.00015 -0.00032 -0.00018 1.91342 A21 1.83640 0.00002 0.00002 -0.00011 -0.00009 1.83631 A22 1.95220 0.00006 0.00002 0.00047 0.00049 1.95269 A23 1.95781 -0.00009 -0.00034 -0.00022 -0.00056 1.95726 A24 1.93232 -0.00005 0.00023 -0.00002 0.00020 1.93252 A25 1.93763 0.00002 0.00023 -0.00022 0.00000 1.93763 A26 1.84953 0.00003 -0.00013 0.00009 -0.00004 1.84949 A27 2.09207 0.00006 0.00035 0.00006 0.00041 2.09248 A28 2.12685 -0.00003 -0.00036 0.00008 -0.00028 2.12657 A29 2.06292 -0.00004 -0.00000 -0.00014 -0.00014 2.06278 A30 2.07669 0.00005 -0.00009 0.00031 0.00022 2.07691 A31 2.13533 -0.00002 0.00016 -0.00015 0.00001 2.13534 A32 2.06951 -0.00003 -0.00012 -0.00010 -0.00022 2.06928 A33 2.06525 -0.00002 0.00005 -0.00012 -0.00007 2.06518 A34 2.08971 0.00005 -0.00011 0.00031 0.00020 2.08991 A35 2.12690 -0.00004 0.00008 -0.00024 -0.00016 2.12674 A36 2.06774 -0.00001 -0.00006 -0.00011 -0.00017 2.06757 A37 2.06768 -0.00001 0.00006 -0.00005 0.00001 2.06769 A38 2.14618 0.00002 -0.00001 0.00017 0.00016 2.14634 A39 2.09316 0.00001 0.00006 0.00026 0.00032 2.09347 A40 2.05425 -0.00002 -0.00018 0.00016 -0.00002 2.05423 A41 2.09341 0.00001 0.00016 -0.00003 0.00013 2.09354 A42 2.13481 0.00002 0.00003 -0.00017 -0.00013 2.13468 A43 2.23097 -0.00007 -0.00033 0.00029 -0.00004 2.23094 A44 2.04190 0.00003 0.00010 -0.00012 -0.00002 2.04189 A45 2.01029 0.00004 0.00022 -0.00017 0.00005 2.01035 A46 1.96624 0.00000 0.00009 -0.00011 -0.00002 1.96623 A47 2.19061 -0.00005 -0.00017 0.00014 -0.00003 2.19058 A48 2.12505 0.00005 0.00008 -0.00002 0.00006 2.12511 A49 1.94861 0.00003 0.00001 0.00008 0.00009 1.94870 A50 2.09950 -0.00003 0.00012 -0.00018 -0.00006 2.09944 A51 2.23503 0.00000 -0.00013 0.00010 -0.00003 2.23500 A52 1.99741 -0.00004 0.00011 -0.00017 -0.00006 1.99735 A53 2.09756 0.00003 -0.00009 0.00014 0.00005 2.09761 A54 2.18816 0.00001 -0.00002 0.00003 0.00000 2.18817 A55 2.12285 -0.00001 0.00007 -0.00010 -0.00003 2.12282 A56 2.08076 0.00001 -0.00003 0.00006 0.00003 2.08079 A57 2.07957 0.00000 -0.00005 0.00005 -0.00000 2.07957 A58 2.10556 -0.00000 0.00003 -0.00002 0.00001 2.10557 A59 2.10811 0.00001 -0.00004 0.00011 0.00007 2.10819 A60 2.06949 -0.00001 0.00001 -0.00009 -0.00008 2.06941 A61 2.08978 -0.00002 0.00006 -0.00012 -0.00006 2.08972 A62 2.09955 -0.00000 0.00003 -0.00006 -0.00003 2.09952 A63 2.09385 0.00002 -0.00009 0.00018 0.00009 2.09394 A64 2.09596 0.00003 -0.00011 0.00020 0.00009 2.09605 A65 2.09268 -0.00002 0.00003 -0.00010 -0.00007 2.09262 A66 2.09454 -0.00001 0.00008 -0.00010 -0.00002 2.09452 A67 2.08919 -0.00002 0.00008 -0.00014 -0.00006 2.08913 A68 2.09347 0.00002 -0.00010 0.00019 0.00009 2.09356 A69 2.10052 -0.00000 0.00002 -0.00005 -0.00002 2.10050 A70 2.10630 0.00001 -0.00001 0.00004 0.00003 2.10632 A71 2.07844 0.00001 -0.00009 0.00012 0.00003 2.07847 A72 2.09845 -0.00001 0.00010 -0.00016 -0.00005 2.09840 A73 3.14121 0.00001 0.00042 -0.00011 0.00031 3.14153 A74 3.14193 -0.00004 -0.00006 -0.00159 -0.00164 3.14029 D1 -0.00624 -0.00000 0.00029 -0.00082 -0.00053 -0.00677 D2 3.08142 0.00001 0.00033 -0.00059 -0.00027 3.08115 D3 0.00042 0.00000 -0.00025 0.00064 0.00040 0.00081 D4 3.13293 0.00000 -0.00016 0.00042 0.00025 3.13319 D5 -2.89129 0.00002 0.00097 0.00143 0.00241 -2.88888 D6 -0.79224 0.00001 0.00127 0.00160 0.00286 -0.78937 D7 1.28329 0.00003 0.00087 0.00189 0.00277 1.28606 D8 0.00130 0.00008 0.00026 0.00187 0.00212 0.00342 D9 3.13664 -0.00000 -0.00014 0.00008 -0.00006 3.13658 D10 -0.00414 -0.00004 -0.00009 -0.00091 -0.00100 -0.00514 D11 3.13823 -0.00002 -0.00026 -0.00020 -0.00046 3.13777 D12 -0.00450 0.00005 0.00023 0.00128 0.00151 -0.00298 D13 -3.11457 0.00004 0.00025 0.00099 0.00125 -3.11333 D14 0.00198 -0.00008 -0.00031 -0.00198 -0.00229 -0.00031 D15 -3.13348 -0.00000 0.00008 -0.00023 -0.00015 -3.13363 D16 0.00573 -0.00001 -0.00010 -0.00022 -0.00031 0.00541 D17 -3.13661 -0.00003 0.00007 -0.00090 -0.00083 -3.13744 D18 3.11245 0.00000 -0.00012 0.00010 -0.00003 3.11243 D19 -0.02988 -0.00002 0.00004 -0.00058 -0.00054 -0.03042 D20 1.78362 0.00002 -0.00003 0.00034 0.00031 1.78393 D21 -0.33228 -0.00001 0.00003 -0.00004 -0.00001 -0.33229 D22 -2.40935 0.00001 -0.00021 0.00032 0.00012 -2.40923 D23 -1.31968 0.00001 0.00001 -0.00002 -0.00001 -1.31970 D24 2.84761 -0.00002 0.00006 -0.00039 -0.00033 2.84727 D25 0.77053 -0.00000 -0.00017 -0.00003 -0.00021 0.77033 D26 0.01054 0.00001 -0.00026 0.00077 0.00051 0.01106 D27 -3.07942 -0.00000 -0.00028 0.00055 0.00027 -3.07915 D28 -0.01042 -0.00001 0.00007 -0.00028 -0.00021 -0.01063 D29 -3.14126 -0.00001 0.00008 -0.00038 -0.00029 -3.14156 D30 1.13915 0.00004 -0.00061 -0.00004 -0.00065 1.13851 D31 -0.97297 -0.00002 -0.00077 -0.00053 -0.00129 -0.97427 D32 -3.02223 -0.00004 -0.00088 -0.00049 -0.00137 -3.02360 D33 -3.05256 0.00005 -0.00057 0.00017 -0.00039 -3.05295 D34 1.11850 -0.00001 -0.00072 -0.00032 -0.00104 1.11746 D35 -0.93076 -0.00003 -0.00084 -0.00027 -0.00112 -0.93188 D36 -0.96511 0.00004 -0.00053 -0.00006 -0.00059 -0.96570 D37 -3.07724 -0.00002 -0.00068 -0.00055 -0.00124 -3.07847 D38 1.15669 -0.00005 -0.00080 -0.00051 -0.00131 1.15538 D39 -0.04608 -0.00001 -0.00079 0.00038 -0.00040 -0.04649 D40 -3.13087 -0.00001 -0.00061 0.00040 -0.00020 -3.13107 D41 1.99597 0.00002 -0.00060 0.00053 -0.00007 1.99590 D42 -1.08881 0.00003 -0.00043 0.00055 0.00013 -1.08869 D43 -2.18465 0.00003 -0.00029 0.00030 0.00002 -2.18463 D44 1.01375 0.00004 -0.00011 0.00033 0.00022 1.01397 D45 0.11133 -0.00003 -0.00048 -0.00019 -0.00067 0.11065 D46 -3.02372 -0.00003 -0.00028 -0.00030 -0.00058 -3.02430 D47 -1.93775 -0.00001 -0.00044 0.00023 -0.00021 -1.93796 D48 1.21038 -0.00001 -0.00023 0.00012 -0.00012 1.21027 D49 2.24632 0.00001 -0.00075 0.00032 -0.00043 2.24589 D50 -0.88873 0.00002 -0.00055 0.00022 -0.00034 -0.88907 D51 -3.10877 -0.00001 0.00018 -0.00047 -0.00029 -3.10906 D52 -0.02987 0.00001 -0.00068 0.00058 -0.00010 -0.02996 D53 -0.02192 -0.00001 -0.00000 -0.00049 -0.00049 -0.02241 D54 3.05698 -0.00000 -0.00086 0.00057 -0.00030 3.05669 D55 0.05569 0.00004 -0.00064 0.00172 0.00109 0.05677 D56 -3.12649 0.00002 -0.00032 0.00084 0.00052 -3.12597 D57 -3.03001 0.00005 -0.00047 0.00174 0.00127 -3.02874 D58 0.07099 0.00002 -0.00016 0.00086 0.00070 0.07170 D59 3.14042 0.00001 -0.00014 0.00061 0.00047 3.14089 D60 -0.05659 -0.00000 0.00024 -0.00041 -0.00017 -0.05676 D61 0.05913 -0.00000 0.00068 -0.00040 0.00027 0.05941 D62 -3.13788 -0.00002 0.00106 -0.00142 -0.00036 -3.13824 D63 -3.11030 -0.00000 0.00007 -0.00009 -0.00001 -3.11031 D64 0.08997 -0.00000 0.00010 -0.00012 -0.00002 0.08995 D65 0.08747 0.00002 -0.00032 0.00096 0.00064 0.08811 D66 -2.99544 0.00001 -0.00029 0.00092 0.00063 -2.99481 D67 -0.03843 -0.00001 0.00015 -0.00060 -0.00045 -0.03888 D68 3.04168 -0.00001 0.00013 -0.00057 -0.00045 3.04123 D69 3.05969 -0.00004 0.00040 -0.00121 -0.00081 3.05888 D70 -0.04043 -0.00001 0.00008 -0.00031 -0.00023 -0.04065 D71 0.07807 -0.00001 -0.00026 -0.00001 -0.00027 0.07780 D72 -3.12207 -0.00000 -0.00022 0.00024 0.00001 -3.12206 D73 -3.06997 -0.00002 -0.00046 0.00010 -0.00036 -3.07033 D74 0.01308 -0.00001 -0.00042 0.00034 -0.00008 0.01300 D75 0.00556 0.00000 0.00016 -0.00036 -0.00020 0.00535 D76 3.13576 0.00000 0.00014 -0.00026 -0.00012 3.13564 D77 -3.12608 -0.00000 0.00007 -0.00011 -0.00004 -3.12613 D78 0.00412 -0.00000 0.00005 -0.00001 0.00004 0.00416 D79 -3.06018 -0.00002 -0.00051 -0.00108 -0.00160 -3.06178 D80 0.08100 -0.00002 -0.00046 -0.00112 -0.00158 0.07942 D81 0.09341 -0.00001 -0.00050 -0.00119 -0.00169 0.09172 D82 -3.04860 -0.00001 -0.00045 -0.00122 -0.00167 -3.05026 D83 -3.13878 -0.00000 0.00005 -0.00004 0.00000 -3.13878 D84 0.00972 -0.00000 0.00005 -0.00019 -0.00014 0.00959 D85 0.00322 -0.00000 -0.00000 -0.00001 -0.00001 0.00321 D86 -3.13146 -0.00000 -0.00000 -0.00015 -0.00015 -3.13161 D87 3.13909 0.00000 -0.00005 0.00005 0.00001 3.13910 D88 -0.00127 0.00000 -0.00008 0.00011 0.00002 -0.00125 D89 -0.00290 0.00000 0.00000 0.00002 0.00002 -0.00288 D90 3.13992 0.00000 -0.00003 0.00007 0.00004 3.13996 D91 -0.00121 -0.00000 0.00001 -0.00002 -0.00001 -0.00122 D92 -3.14049 -0.00000 0.00001 -0.00005 -0.00004 -3.14053 D93 3.13362 0.00000 0.00001 0.00012 0.00012 3.13375 D94 -0.00566 0.00000 0.00000 0.00009 0.00010 -0.00556 D95 -0.00117 0.00000 -0.00001 0.00004 0.00003 -0.00114 D96 3.14133 0.00000 -0.00002 0.00007 0.00005 3.14138 D97 3.13812 0.00000 -0.00001 0.00007 0.00006 3.13818 D98 -0.00256 0.00000 -0.00002 0.00010 0.00007 -0.00249 D99 0.00149 -0.00000 0.00001 -0.00003 -0.00002 0.00147 D100 -3.14100 0.00000 0.00001 0.00000 0.00001 -3.14099 D101 -3.14101 -0.00000 0.00002 -0.00006 -0.00004 -3.14105 D102 -0.00032 -0.00000 0.00003 -0.00003 -0.00000 -0.00032 D103 0.00057 0.00000 -0.00000 -0.00000 -0.00000 0.00056 D104 3.14092 -0.00000 0.00003 -0.00005 -0.00002 3.14090 D105 -3.14012 -0.00000 -0.00001 -0.00004 -0.00004 -3.14017 D106 0.00023 -0.00000 0.00003 -0.00009 -0.00006 0.00017 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.006794 0.000006 NO RMS Displacement 0.001577 0.000004 NO Predicted change in Energy=-9.549555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182417 5.350208 7.721554 2 9 0 -0.339903 7.435050 1.439973 3 9 0 2.947465 10.165047 4.813062 4 8 0 2.707820 5.928184 5.035958 5 1 0 1.759841 5.743344 4.988693 6 7 0 5.183477 6.071787 1.639613 7 7 0 4.922042 8.137682 2.526704 8 7 0 4.747751 7.187374 3.472897 9 7 0 1.874082 7.722552 8.748391 10 7 0 -0.089113 9.152950 15.954964 11 6 0 5.179913 7.417912 1.449720 12 6 0 4.903202 5.965940 2.925486 13 6 0 4.405830 7.542242 4.827506 14 6 0 2.902747 7.320176 5.131976 15 6 0 2.008849 8.106438 4.113880 16 6 0 1.193960 7.407656 3.217274 17 6 0 0.439332 8.121563 2.297425 18 6 0 0.419521 9.518603 2.285638 19 6 0 1.257001 10.196268 3.150452 20 6 0 2.046221 9.499011 4.023287 21 6 0 2.550225 7.841063 6.469313 22 6 0 2.193646 7.119057 7.593801 23 6 0 1.753565 5.498727 9.347051 24 6 0 1.634825 6.842965 9.730313 25 6 0 1.268085 7.316325 11.074512 26 6 0 1.103532 6.428736 12.146939 27 6 0 0.754524 6.896717 13.404054 28 6 0 0.565438 8.270802 13.606526 29 6 0 0.730264 9.167768 12.541263 30 6 0 1.078799 8.689299 11.288868 31 6 0 0.205079 8.757446 14.901922 32 1 0 5.379924 7.882537 0.493575 33 1 0 4.804769 5.053740 3.495708 34 1 0 1.172479 6.325187 3.176152 35 1 0 -0.294829 10.022487 1.635150 36 1 0 2.563114 8.918495 6.597273 37 1 0 1.597459 4.616440 9.952839 38 1 0 1.252352 5.362711 12.013220 39 1 0 0.629653 6.205151 14.229953 40 1 0 0.583931 10.230554 12.700659 41 1 0 1.207825 9.374991 10.459091 42 1 0 4.663999 8.589623 4.968551 43 1 0 4.983886 6.925190 5.519815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.082862 0.000000 3 F 5.676910 5.444025 0.000000 4 O 2.796879 4.948775 4.249485 0.000000 5 H 2.793145 4.456929 4.581785 0.966987 0.000000 6 N 6.820341 5.692633 5.641392 4.205313 4.800572 7 N 6.500925 5.418741 3.638214 4.010114 4.668378 8 N 5.292184 5.484374 3.728755 2.861824 3.648351 9 N 2.603359 7.641817 4.754445 4.206784 4.250370 10 N 9.349317 14.618449 11.592546 11.723764 11.631989 11 C 7.252330 5.519852 4.882893 4.603437 5.198596 12 C 5.548340 5.644040 5.002035 3.045525 3.766575 13 C 4.257241 5.831712 3.001024 2.351994 3.203635 14 C 3.332502 4.915167 2.863040 1.408849 1.952732 15 C 4.543373 3.621765 2.368064 2.466491 2.532097 16 C 5.049621 2.347827 3.636554 2.790738 2.495612 17 C 6.335608 1.346749 4.098169 4.178099 3.826564 18 C 7.073366 2.373408 3.632666 5.068696 4.832757 19 C 6.725747 3.619416 2.371268 4.886364 4.843605 20 C 5.559523 4.077627 1.370981 3.770149 3.888323 21 C 2.812073 5.814805 2.881296 2.395506 2.686516 22 C 1.773492 6.662456 4.192709 2.867945 2.977811 23 C 1.687665 8.405584 6.614907 4.436278 4.365222 24 C 2.561892 8.542825 6.077715 4.901542 4.869062 25 C 3.992987 9.768524 7.081051 6.361124 6.305021 26 C 4.680945 10.850590 8.434801 7.306870 7.220872 27 C 6.059816 12.026089 9.449662 8.647453 8.553317 28 C 6.765898 12.228783 9.305225 9.139600 9.059894 29 C 6.317603 11.286550 8.101582 8.410424 8.356316 30 C 5.009314 10.029287 6.899696 7.026831 6.988181 31 C 8.190044 13.537719 10.549271 10.564359 10.477319 32 H 8.299424 5.814838 5.457534 5.620754 6.155260 33 H 4.982209 6.030285 5.595575 2.744853 3.460656 34 H 4.757230 2.556055 4.535921 2.444128 1.992195 35 H 8.062956 2.595179 4.542238 6.111032 5.811969 36 H 3.760534 6.101300 2.210210 3.376478 3.648885 37 H 2.420584 9.174249 7.682895 5.208579 5.093038 38 H 4.391306 10.891438 8.819190 7.149848 7.053113 39 H 6.745462 12.885507 10.475250 9.430007 9.321560 40 H 7.152931 11.639217 8.234366 9.042618 8.999569 41 H 4.964153 9.354322 5.960552 6.598548 6.589298 42 H 4.922508 6.230806 2.335086 3.303700 4.066428 43 H 3.895697 6.726649 3.891425 2.531524 3.474668 6 7 8 9 10 6 N 0.000000 7 N 2.263448 0.000000 8 N 2.189822 1.352310 0.000000 9 N 8.013229 6.940589 6.031188 0.000000 10 N 15.563517 14.368737 13.529994 7.604924 0.000000 11 C 1.359457 1.320780 2.081623 8.018224 15.529813 12 C 1.320313 2.208131 1.347488 6.794665 14.312496 13 C 3.595780 2.432018 1.441460 4.670717 12.108642 14 C 4.353940 3.396072 2.484797 3.781338 11.377494 15 C 4.509996 3.317650 2.959244 4.652335 12.070953 16 C 4.493306 3.861142 3.569775 5.581665 12.920568 17 C 5.209722 4.488599 4.562556 6.620626 13.706619 18 C 5.915502 4.715693 5.057449 6.863580 13.683673 19 C 5.891621 4.249632 4.619822 6.151177 12.917278 20 C 5.222082 3.516152 3.597897 5.050945 12.126183 21 C 5.778438 4.610603 3.772922 2.380213 9.933013 22 C 6.744495 5.844417 4.848708 1.341420 8.902627 23 C 8.455607 7.969972 6.806053 2.306147 7.772601 24 C 8.868319 8.023345 6.997441 1.339809 6.859612 25 C 10.290601 9.332258 8.361175 2.437845 5.388320 26 C 11.277290 10.490493 9.439008 3.717235 4.831645 27 C 12.597547 11.714305 10.707858 4.859075 3.508484 28 C 13.014182 11.906308 11.016169 5.061087 2.592641 29 C 12.176295 10.905203 10.114219 4.216971 3.510692 30 C 10.807769 9.583857 8.763926 2.832154 4.832333 31 C 14.418254 13.258200 12.398533 6.459298 1.162699 32 H 2.151932 2.099612 3.123981 8.969867 16.449282 33 H 2.150564 3.234720 2.134517 6.580438 13.999524 34 H 4.302705 4.214991 3.689715 5.787463 13.148609 35 H 6.754250 5.618106 6.069827 7.784091 14.347665 36 H 6.288755 4.769040 4.187021 2.555847 9.729114 37 H 9.169912 8.865635 7.650078 3.342925 7.710380 38 H 11.116125 10.543294 9.406610 4.076089 5.630524 39 H 13.389240 12.614488 11.560179 5.822253 3.490245 40 H 12.680611 11.256495 10.571184 4.855408 3.493525 41 H 10.222532 8.845852 8.131645 2.470010 5.651192 42 H 4.206089 2.496688 2.051901 4.777304 11.983767 43 H 3.977952 3.229965 2.077107 4.553062 11.814845 11 12 13 14 15 11 C 0.000000 12 C 2.088702 0.000000 13 C 3.467578 2.519879 0.000000 14 C 4.330594 3.271753 1.549605 0.000000 15 C 4.198507 3.790949 2.563805 1.566455 0.000000 16 C 4.360295 3.990258 3.595424 2.567818 1.398658 17 C 4.866913 4.996729 4.740257 3.839963 2.400651 18 C 5.270009 5.756233 5.124233 4.370484 2.804041 19 C 5.099117 5.589371 4.446514 3.860936 2.420921 20 C 4.557878 4.674409 3.169144 2.590396 1.396017 21 C 5.682484 4.648795 2.495615 1.477859 2.431373 22 C 6.837896 5.519469 3.567244 2.569797 3.622005 23 C 8.819919 7.167636 5.624656 4.733408 5.852470 24 C 9.025876 7.599812 5.674943 4.793753 5.768932 25 C 10.389866 9.024646 6.994395 6.163268 7.044388 26 C 11.490250 9.984332 8.106736 7.296681 8.256168 27 C 12.757813 11.308327 9.343763 8.556954 9.452200 28 C 13.031067 11.756411 9.609922 8.842211 9.603164 29 C 12.078232 10.960305 8.697940 7.939195 8.589643 30 C 10.735194 9.591085 7.357586 6.565715 7.258455 31 C 14.405036 13.164342 10.982572 10.236944 10.957155 32 H 1.081709 3.132858 4.455067 5.288423 4.951857 33 H 3.148985 1.080255 2.850523 3.381093 4.185483 34 H 4.498238 3.756353 3.829198 2.794473 2.179841 35 H 6.065559 6.718636 6.199916 5.454794 3.888738 36 H 5.966296 5.260762 2.902025 2.194783 2.670933 37 H 9.642886 7.882435 6.535772 5.679322 6.814893 38 H 11.455876 9.812212 8.144278 7.342138 8.396421 39 H 13.620205 12.087655 10.220241 9.443698 10.385181 40 H 12.474680 11.506392 9.155352 8.433990 8.959634 41 H 10.038745 9.057188 6.730599 5.955937 6.520166 42 H 3.744495 3.333924 1.087911 2.177202 2.830857 43 H 4.104494 2.767167 1.092792 2.153503 3.496119 16 17 18 19 20 16 C 0.000000 17 C 1.387534 0.000000 18 C 2.433886 1.397230 0.000000 19 C 2.790125 2.387602 1.381488 0.000000 20 C 2.397869 2.730945 2.380328 1.367800 0.000000 21 C 3.550078 4.683930 4.985697 4.270158 2.997641 22 C 4.498516 5.668707 6.089494 5.485424 4.293540 23 C 6.444481 7.635686 8.234235 7.791746 6.665612 24 C 6.552321 7.636219 8.003699 7.394725 6.308246 25 C 7.858118 8.852824 9.100241 8.431187 7.422222 26 C 8.983617 10.015975 10.356660 9.754723 8.735501 27 C 10.209047 11.178408 11.428285 10.783129 9.820346 28 C 10.443975 11.310788 11.390382 10.654349 9.774440 29 C 9.499988 10.301233 10.266328 9.461637 8.625391 30 C 8.173524 9.032015 9.065348 8.278679 7.374293 31 C 11.803848 12.622701 12.641043 11.885865 11.058229 32 H 5.016607 5.265022 5.522120 5.423177 5.117171 33 H 4.319304 5.468497 6.374141 6.257112 5.258171 34 H 1.083463 2.129937 3.399686 3.872089 3.399151 35 H 3.399552 2.142688 1.089647 2.175895 3.384929 36 H 3.947355 4.861506 4.852352 3.901180 2.688787 37 H 7.302160 8.498972 9.176313 8.804707 7.694185 38 H 9.030718 10.132568 10.610886 10.095145 9.032067 39 H 11.092500 12.086938 12.397168 11.793130 10.818142 40 H 9.913399 10.615839 10.440622 9.573957 8.830075 41 H 7.504300 8.293037 8.212636 7.354802 6.491368 42 H 4.062657 5.020140 5.106527 4.182634 2.928015 43 H 4.460718 5.698077 6.165965 5.495772 4.182587 21 22 23 24 25 21 C 0.000000 22 C 1.383082 0.000000 23 C 3.795074 2.427555 0.000000 24 C 3.531046 2.225577 1.402842 0.000000 25 C 4.809063 3.607066 2.554109 1.471542 0.000000 26 C 6.026859 4.732437 3.021065 2.508772 1.401782 27 C 7.225439 5.989954 4.405874 3.778120 2.422103 28 C 7.420503 6.334859 5.219116 4.267005 2.795681 29 C 6.476186 5.551224 4.971116 3.758241 2.422489 30 C 5.110060 4.166782 3.795485 2.479356 1.402439 31 C 8.800476 7.749024 6.623719 5.696925 4.225623 32 H 6.611986 7.819749 9.859872 10.021168 11.365916 33 H 4.657732 5.279949 6.614082 7.219430 8.664046 34 H 3.878270 4.603111 6.253055 6.590819 7.960878 35 H 6.018478 7.080109 9.172445 8.908681 9.943217 36 H 1.085080 2.089869 4.462226 3.871109 4.928460 37 H 4.841582 3.490500 1.081564 2.237930 2.942111 38 H 6.209799 4.847891 2.716279 2.747562 2.167494 39 H 8.160413 6.878940 5.060132 4.654453 3.405747 40 H 6.957418 6.192948 5.916495 4.626348 3.406634 41 H 4.480324 3.777694 4.069384 2.669195 2.149530 42 H 2.698271 3.893217 6.098813 5.907714 7.101850 43 H 2.768226 3.482017 5.207447 5.380638 6.694387 26 27 28 29 30 26 C 0.000000 27 C 1.386055 0.000000 28 C 2.411046 1.401734 0.000000 29 C 2.792332 2.429542 1.402320 0.000000 30 C 2.418066 2.791508 2.410439 1.385244 0.000000 31 C 3.717532 2.451084 1.429942 2.452937 3.717821 32 H 12.498079 13.749423 13.974244 12.977594 11.648558 33 H 9.509657 10.861693 11.425850 10.740060 9.371952 34 H 8.971650 10.252381 10.627634 9.796996 8.450678 35 H 11.196793 12.222058 12.129398 10.987478 9.841673 36 H 6.255244 7.327404 7.317092 6.225150 4.926133 37 H 2.888331 4.221502 5.269616 5.307217 4.317657 38 H 1.084638 2.129654 3.386365 3.876838 3.408958 39 H 2.147905 1.084419 2.158634 3.411583 3.875913 40 H 3.876907 3.411501 2.159065 1.084589 2.147910 41 H 3.397076 3.875581 3.396798 2.146263 1.084136 42 H 8.299133 9.450271 9.566319 8.553039 7.267049 43 H 7.695608 8.947041 9.312800 8.510181 7.186359 31 32 33 34 35 31 C 0.000000 32 H 15.334438 0.000000 33 H 12.844311 4.164817 0.000000 34 H 12.014385 5.227251 3.861635 0.000000 35 H 13.336322 6.171338 7.359078 4.265877 0.000000 36 H 8.634435 6.801673 5.438847 4.512558 5.831750 37 H 6.601521 10.698230 7.223062 7.001708 10.099013 38 H 4.578823 12.493542 9.233804 8.889685 11.480924 39 H 2.673204 14.631021 11.575031 11.067772 13.193020 40 H 2.675656 13.323950 11.373039 10.310894 11.102298 41 H 4.596261 10.906207 8.949856 7.895807 8.974362 42 H 10.889536 4.586713 3.832956 4.531123 6.144480 43 H 10.687287 5.131905 2.762502 4.514376 7.249049 36 37 38 39 40 36 H 0.000000 37 H 5.540758 0.000000 38 H 6.610157 2.218374 0.000000 39 H 8.328164 4.664156 2.451809 0.000000 40 H 6.549045 6.332143 4.961377 4.306356 0.000000 41 H 4.118111 4.801241 4.302986 4.959997 2.479084 42 H 2.678546 7.073399 8.466383 10.379557 8.895229 43 H 3.315768 6.037377 7.650489 9.764440 9.047075 41 42 43 41 H 0.000000 42 H 6.535134 0.000000 43 H 6.682560 1.782290 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150778 0.0583423 0.0551765 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3535663098 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000094 -0.000118 -0.000020 Rot= 1.000000 0.000002 0.000002 -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= 37361523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3432. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2157 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3432. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 898 534. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297027 A.U. after 8 cycles NFock= 8 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 0.000016442 0.000040527 0.000047833 2 9 -0.000008938 -0.000026471 -0.000032635 3 9 -0.000011260 -0.000012379 -0.000023550 4 8 -0.000034601 0.000026902 0.000046594 5 1 0.000031863 0.000011913 -0.000019502 6 7 -0.000108154 0.000041503 -0.000073997 7 7 -0.000128682 -0.000084254 -0.000063827 8 7 0.000056787 -0.000030603 0.000028115 9 7 0.000015463 0.000007577 -0.000004386 10 7 0.000036798 0.000001817 0.000025360 11 6 0.000185234 0.000070519 -0.000066684 12 6 -0.000000699 0.000022318 0.000113707 13 6 -0.000034871 -0.000027664 0.000041867 14 6 -0.000044243 0.000011204 0.000008598 15 6 0.000037169 -0.000028402 0.000036430 16 6 0.000020648 0.000031399 0.000002539 17 6 -0.000010605 0.000038367 0.000010351 18 6 0.000002280 -0.000049580 -0.000002277 19 6 -0.000007334 0.000064797 0.000024233 20 6 0.000031597 -0.000020860 -0.000014788 21 6 0.000007347 -0.000053364 -0.000040682 22 6 -0.000026060 -0.000037703 -0.000011641 23 6 -0.000005351 -0.000005732 -0.000077065 24 6 -0.000006897 0.000015998 0.000064121 25 6 0.000001246 0.000026378 -0.000005061 26 6 0.000003342 -0.000013326 -0.000045585 27 6 -0.000005150 0.000031030 0.000041827 28 6 0.000040834 -0.000029872 -0.000008151 29 6 -0.000007546 0.000022749 0.000034822 30 6 0.000022427 -0.000054021 -0.000029653 31 6 -0.000070607 0.000006202 -0.000024799 32 1 -0.000000402 0.000000455 -0.000017425 33 1 0.000000023 0.000008067 0.000016651 34 1 -0.000017857 -0.000004095 0.000014472 35 1 -0.000010957 -0.000006682 0.000000953 36 1 0.000000953 0.000002162 0.000007987 37 1 0.000005877 -0.000011427 -0.000006502 38 1 -0.000005951 0.000003861 0.000001841 39 1 0.000003442 0.000003007 -0.000003484 40 1 0.000004975 -0.000007975 -0.000000411 41 1 -0.000000676 0.000005051 -0.000001408 42 1 0.000015248 0.000002214 -0.000006495 43 1 0.000006844 0.000008396 0.000011710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185234 RMS 0.000037839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116808 RMS 0.000022972 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= -6.29D-07 DEPred=-9.55D-07 R= 6.59D-01 Trust test= 6.59D-01 RLast= 8.57D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00249 0.00609 0.00922 0.01136 0.01179 Eigenvalues --- 0.01286 0.01456 0.01555 0.01675 0.01709 Eigenvalues --- 0.01785 0.01793 0.01850 0.01974 0.02033 Eigenvalues --- 0.02058 0.02067 0.02069 0.02129 0.02136 Eigenvalues --- 0.02151 0.02171 0.02172 0.02198 0.02203 Eigenvalues --- 0.02206 0.02219 0.02278 0.02296 0.02317 Eigenvalues --- 0.02354 0.02460 0.02498 0.02512 0.03225 Eigenvalues --- 0.04349 0.04771 0.05477 0.06802 0.07460 Eigenvalues --- 0.07734 0.08388 0.09428 0.11862 0.12988 Eigenvalues --- 0.15860 0.15919 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16006 0.16014 0.16052 Eigenvalues --- 0.16250 0.17475 0.20090 0.22035 0.22063 Eigenvalues --- 0.22947 0.23070 0.23375 0.23559 0.23659 Eigenvalues --- 0.23761 0.23982 0.24661 0.24910 0.24945 Eigenvalues --- 0.24998 0.25039 0.25220 0.25627 0.25847 Eigenvalues --- 0.27334 0.27732 0.28715 0.32392 0.34022 Eigenvalues --- 0.34316 0.34503 0.34943 0.35069 0.35272 Eigenvalues --- 0.35349 0.35365 0.35436 0.35505 0.35543 Eigenvalues --- 0.35734 0.35795 0.35858 0.36068 0.37367 Eigenvalues --- 0.39972 0.41002 0.41498 0.41698 0.42353 Eigenvalues --- 0.43533 0.43601 0.44272 0.45366 0.45645 Eigenvalues --- 0.46523 0.46591 0.46686 0.46766 0.48308 Eigenvalues --- 0.48790 0.49286 0.51345 0.51966 0.52734 Eigenvalues --- 0.53155 0.53752 0.54189 0.55668 0.56831 Eigenvalues --- 0.59851 0.66404 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-9.44009809D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12008 0.05002 -0.08005 -0.02372 -0.05668 RFO-DIIS coefs: -0.00966 Iteration 1 RMS(Cart)= 0.00169156 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35141 -0.00004 0.00024 -0.00025 -0.00002 3.35140 R2 3.18922 -0.00005 0.00017 -0.00028 -0.00011 3.18912 R3 2.54499 0.00004 -0.00016 0.00016 -0.00000 2.54498 R4 2.59078 -0.00003 0.00001 -0.00001 0.00001 2.59078 R5 1.82734 -0.00003 0.00005 -0.00015 -0.00010 1.82724 R6 2.66234 -0.00004 0.00032 -0.00013 0.00019 2.66252 R7 2.56900 0.00000 0.00001 0.00003 0.00004 2.56904 R8 2.49503 0.00012 -0.00011 0.00015 0.00004 2.49507 R9 2.55550 0.00006 0.00004 -0.00001 0.00004 2.55553 R10 2.49591 0.00001 -0.00003 0.00002 -0.00001 2.49590 R11 2.54638 -0.00007 0.00009 -0.00012 -0.00003 2.54635 R12 2.72397 0.00005 -0.00013 0.00017 0.00004 2.72400 R13 2.53492 0.00001 -0.00006 0.00006 -0.00000 2.53491 R14 2.53187 0.00002 -0.00002 0.00005 0.00003 2.53190 R15 2.19718 0.00001 -0.00001 0.00002 0.00002 2.19720 R16 2.04413 0.00002 -0.00000 -0.00000 -0.00000 2.04413 R17 2.04139 0.00000 0.00001 -0.00003 -0.00002 2.04137 R18 2.92833 0.00000 -0.00008 0.00005 -0.00003 2.92830 R19 2.05585 0.00001 -0.00000 -0.00001 -0.00001 2.05584 R20 2.06508 0.00001 0.00001 -0.00003 -0.00003 2.06505 R21 2.96017 -0.00004 -0.00025 0.00001 -0.00025 2.95992 R22 2.79275 -0.00005 0.00019 -0.00023 -0.00004 2.79271 R23 2.64308 -0.00001 -0.00000 -0.00002 -0.00002 2.64306 R24 2.63809 0.00000 0.00010 -0.00003 0.00007 2.63816 R25 2.62206 -0.00000 0.00003 -0.00002 0.00000 2.62206 R26 2.04745 0.00000 0.00003 -0.00003 0.00000 2.04745 R27 2.64038 -0.00002 0.00010 -0.00006 0.00004 2.64042 R28 2.61063 0.00004 -0.00015 0.00020 0.00005 2.61069 R29 2.05913 0.00000 -0.00001 0.00001 -0.00000 2.05913 R30 2.58477 0.00003 -0.00014 0.00011 -0.00003 2.58474 R31 2.61365 -0.00001 -0.00005 -0.00001 -0.00006 2.61359 R32 2.05050 0.00000 -0.00001 0.00002 0.00001 2.05051 R33 2.65099 0.00003 -0.00008 0.00011 0.00003 2.65102 R34 2.04386 0.00000 -0.00001 0.00000 -0.00000 2.04386 R35 2.78081 -0.00002 0.00004 -0.00002 0.00001 2.78082 R36 2.64898 -0.00001 -0.00000 0.00001 0.00001 2.64899 R37 2.65023 -0.00003 0.00007 -0.00007 -0.00001 2.65022 R38 2.61927 0.00004 -0.00006 0.00009 0.00003 2.61930 R39 2.04967 -0.00001 0.00002 -0.00005 -0.00004 2.04963 R40 2.64889 -0.00002 0.00004 -0.00005 -0.00001 2.64889 R41 2.04926 -0.00001 0.00001 -0.00004 -0.00002 2.04923 R42 2.65000 -0.00001 0.00001 0.00000 0.00002 2.65002 R43 2.70220 0.00001 -0.00004 0.00001 -0.00003 2.70217 R44 2.61773 0.00003 -0.00006 0.00006 0.00000 2.61774 R45 2.04958 -0.00001 0.00002 -0.00005 -0.00002 2.04955 R46 2.04872 0.00000 -0.00001 -0.00000 -0.00001 2.04871 A1 1.55401 0.00001 -0.00010 0.00009 -0.00001 1.55400 A2 1.90481 -0.00001 -0.00015 0.00016 0.00001 1.90481 A3 1.78735 0.00004 0.00008 -0.00006 0.00002 1.78737 A4 1.78517 0.00009 0.00005 0.00003 0.00008 1.78526 A5 1.91546 -0.00004 -0.00006 0.00000 -0.00006 1.91540 A6 2.11192 0.00005 -0.00009 0.00013 0.00004 2.11195 A7 2.25530 -0.00001 0.00015 -0.00014 0.00001 2.25531 A8 1.95843 -0.00001 -0.00001 0.00003 0.00001 1.95844 A9 2.01111 -0.00009 -0.00006 -0.00001 -0.00007 2.01104 A10 2.15113 0.00004 0.00003 -0.00001 0.00002 2.15115 A11 2.12091 0.00005 0.00002 0.00004 0.00006 2.12097 A12 1.92567 -0.00001 -0.00001 0.00004 0.00003 1.92569 A13 2.21571 0.00002 -0.00001 0.00009 0.00008 2.21579 A14 2.14181 -0.00002 0.00002 -0.00012 -0.00011 2.14170 A15 1.95999 0.00001 -0.00006 0.00005 -0.00001 1.95999 A16 1.87817 -0.00002 0.00010 -0.00016 -0.00006 1.87811 A17 1.90802 0.00001 0.00004 0.00006 0.00010 1.90812 A18 1.92056 0.00001 -0.00002 0.00011 0.00009 1.92065 A19 1.88357 -0.00000 -0.00009 0.00007 -0.00002 1.88355 A20 1.91342 -0.00001 0.00005 -0.00014 -0.00010 1.91332 A21 1.83631 0.00002 -0.00010 0.00010 0.00001 1.83632 A22 1.95269 -0.00001 -0.00004 0.00022 0.00018 1.95287 A23 1.95726 -0.00003 -0.00022 -0.00018 -0.00040 1.95686 A24 1.93252 -0.00002 0.00024 -0.00006 0.00018 1.93270 A25 1.93763 0.00001 0.00018 -0.00013 0.00005 1.93769 A26 1.84949 0.00003 -0.00005 0.00004 -0.00001 1.84948 A27 2.09248 -0.00003 0.00020 -0.00000 0.00020 2.09268 A28 2.12657 0.00004 -0.00018 0.00012 -0.00006 2.12651 A29 2.06278 -0.00001 -0.00002 -0.00011 -0.00013 2.06265 A30 2.07691 0.00002 0.00003 0.00006 0.00009 2.07700 A31 2.13534 -0.00001 0.00006 -0.00001 0.00005 2.13539 A32 2.06928 -0.00001 -0.00012 -0.00001 -0.00013 2.06915 A33 2.06518 -0.00000 0.00001 -0.00005 -0.00004 2.06514 A34 2.08991 0.00001 -0.00001 0.00010 0.00009 2.09000 A35 2.12674 -0.00001 0.00000 -0.00006 -0.00006 2.12668 A36 2.06757 0.00001 -0.00014 0.00019 0.00005 2.06762 A37 2.06769 -0.00002 0.00008 -0.00018 -0.00009 2.06760 A38 2.14634 0.00000 0.00005 -0.00001 0.00004 2.14638 A39 2.09347 -0.00003 0.00025 -0.00036 -0.00011 2.09336 A40 2.05423 -0.00000 0.00002 -0.00013 -0.00012 2.05412 A41 2.09354 -0.00001 0.00010 -0.00011 -0.00001 2.09353 A42 2.13468 0.00001 -0.00012 0.00025 0.00013 2.13481 A43 2.23094 -0.00004 -0.00007 -0.00006 -0.00013 2.23081 A44 2.04189 0.00003 0.00001 0.00003 0.00004 2.04193 A45 2.01035 0.00001 0.00005 0.00004 0.00009 2.01044 A46 1.96623 0.00001 0.00003 -0.00002 0.00001 1.96623 A47 2.19058 -0.00003 -0.00003 -0.00006 -0.00009 2.19050 A48 2.12511 0.00002 -0.00000 0.00008 0.00008 2.12518 A49 1.94870 0.00001 0.00001 0.00006 0.00007 1.94877 A50 2.09944 -0.00002 0.00007 -0.00013 -0.00007 2.09937 A51 2.23500 0.00001 -0.00008 0.00008 -0.00000 2.23500 A52 1.99735 -0.00002 0.00007 -0.00015 -0.00008 1.99727 A53 2.09761 0.00000 -0.00006 0.00009 0.00003 2.09765 A54 2.18817 0.00002 -0.00002 0.00006 0.00004 2.18821 A55 2.12282 0.00000 0.00003 -0.00002 0.00001 2.12284 A56 2.08079 -0.00001 -0.00000 -0.00001 -0.00001 2.08078 A57 2.07957 0.00000 -0.00003 0.00003 -0.00000 2.07957 A58 2.10557 -0.00000 0.00002 -0.00002 -0.00000 2.10557 A59 2.10819 0.00000 -0.00001 0.00005 0.00004 2.10823 A60 2.06941 -0.00000 -0.00001 -0.00003 -0.00004 2.06937 A61 2.08972 -0.00000 0.00002 -0.00004 -0.00002 2.08970 A62 2.09952 0.00000 0.00000 -0.00001 -0.00001 2.09951 A63 2.09394 0.00000 -0.00003 0.00005 0.00003 2.09397 A64 2.09605 -0.00000 -0.00004 0.00007 0.00003 2.09608 A65 2.09262 0.00000 0.00001 -0.00003 -0.00002 2.09260 A66 2.09452 -0.00000 0.00003 -0.00004 -0.00001 2.09451 A67 2.08913 -0.00000 0.00003 -0.00006 -0.00002 2.08910 A68 2.09356 0.00000 -0.00004 0.00006 0.00003 2.09358 A69 2.10050 0.00000 0.00001 -0.00001 -0.00000 2.10050 A70 2.10632 0.00000 0.00000 0.00002 0.00002 2.10634 A71 2.07847 0.00000 -0.00005 0.00006 0.00001 2.07848 A72 2.09840 -0.00001 0.00005 -0.00008 -0.00003 2.09837 A73 3.14153 -0.00002 -0.00020 0.00003 -0.00017 3.14136 A74 3.14029 0.00007 -0.00009 0.00206 0.00197 3.14226 D1 -0.00677 0.00002 -0.00006 0.00062 0.00056 -0.00621 D2 3.08115 0.00002 -0.00008 0.00067 0.00059 3.08174 D3 0.00081 -0.00002 0.00006 -0.00063 -0.00057 0.00024 D4 3.13319 -0.00000 -0.00003 -0.00002 -0.00005 3.13314 D5 -2.88888 0.00002 0.00143 0.00026 0.00169 -2.88720 D6 -0.78937 0.00001 0.00164 0.00036 0.00200 -0.78737 D7 1.28606 0.00001 0.00140 0.00044 0.00184 1.28790 D8 0.00342 -0.00008 0.00004 -0.00123 -0.00119 0.00223 D9 3.13658 0.00000 -0.00002 0.00012 0.00010 3.13668 D10 -0.00514 0.00004 -0.00003 0.00066 0.00063 -0.00451 D11 3.13777 0.00003 -0.00006 0.00052 0.00046 3.13824 D12 -0.00298 -0.00005 0.00001 -0.00075 -0.00074 -0.00373 D13 -3.11333 -0.00003 0.00010 -0.00055 -0.00045 -3.11378 D14 -0.00031 0.00008 -0.00003 0.00125 0.00122 0.00091 D15 -3.13363 -0.00000 0.00003 -0.00008 -0.00005 -3.13368 D16 0.00541 0.00000 0.00002 0.00004 0.00006 0.00547 D17 -3.13744 0.00002 0.00004 0.00018 0.00022 -3.13722 D18 3.11243 -0.00001 -0.00009 -0.00017 -0.00026 3.11217 D19 -0.03042 0.00000 -0.00007 -0.00003 -0.00010 -0.03052 D20 1.78393 -0.00001 -0.00005 -0.00025 -0.00030 1.78363 D21 -0.33229 -0.00001 -0.00005 -0.00032 -0.00036 -0.33265 D22 -2.40923 -0.00000 -0.00018 -0.00009 -0.00027 -2.40950 D23 -1.31970 0.00000 0.00007 -0.00002 0.00005 -1.31965 D24 2.84727 -0.00000 0.00007 -0.00008 -0.00001 2.84726 D25 0.77033 0.00001 -0.00006 0.00015 0.00009 0.77041 D26 0.01106 -0.00002 0.00004 -0.00042 -0.00038 0.01067 D27 -3.07915 -0.00001 0.00006 -0.00047 -0.00041 -3.07956 D28 -0.01063 0.00000 0.00001 -0.00007 -0.00006 -0.01069 D29 -3.14156 0.00000 -0.00003 0.00009 0.00005 -3.14151 D30 1.13851 0.00002 0.00025 0.00012 0.00036 1.13887 D31 -0.97427 0.00002 0.00022 -0.00017 0.00005 -0.97422 D32 -3.02360 -0.00001 0.00002 -0.00011 -0.00008 -3.02369 D33 -3.05295 0.00000 0.00031 0.00003 0.00034 -3.05261 D34 1.11746 0.00001 0.00029 -0.00026 0.00003 1.11749 D35 -0.93188 -0.00002 0.00009 -0.00019 -0.00010 -0.93198 D36 -0.96570 0.00000 0.00030 -0.00004 0.00026 -0.96544 D37 -3.07847 0.00001 0.00027 -0.00033 -0.00005 -3.07853 D38 1.15538 -0.00002 0.00008 -0.00026 -0.00019 1.15519 D39 -0.04649 0.00000 -0.00083 0.00110 0.00027 -0.04622 D40 -3.13107 0.00000 -0.00073 0.00084 0.00011 -3.13096 D41 1.99590 0.00001 -0.00082 0.00132 0.00050 1.99640 D42 -1.08869 0.00001 -0.00072 0.00106 0.00034 -1.08834 D43 -2.18463 0.00003 -0.00050 0.00116 0.00066 -2.18397 D44 1.01397 0.00003 -0.00040 0.00090 0.00050 1.01447 D45 0.11065 -0.00000 -0.00010 -0.00067 -0.00077 0.10988 D46 -3.02430 0.00000 -0.00011 -0.00052 -0.00063 -3.02493 D47 -1.93796 -0.00001 0.00004 -0.00060 -0.00056 -1.93852 D48 1.21027 -0.00001 0.00004 -0.00045 -0.00041 1.20985 D49 2.24589 -0.00001 -0.00032 -0.00048 -0.00079 2.24510 D50 -0.88907 -0.00001 -0.00032 -0.00033 -0.00065 -0.88972 D51 -3.10906 -0.00001 0.00004 -0.00032 -0.00028 -3.10934 D52 -0.02996 0.00000 -0.00046 0.00037 -0.00009 -0.03005 D53 -0.02241 -0.00000 -0.00007 -0.00006 -0.00013 -0.02254 D54 3.05669 0.00001 -0.00056 0.00063 0.00006 3.05675 D55 0.05677 0.00001 -0.00007 0.00042 0.00035 0.05712 D56 -3.12597 0.00001 -0.00012 0.00070 0.00058 -3.12540 D57 -3.02874 0.00001 0.00002 0.00016 0.00019 -3.02856 D58 0.07170 0.00001 -0.00003 0.00044 0.00041 0.07211 D59 3.14089 -0.00001 0.00002 -0.00006 -0.00004 3.14085 D60 -0.05676 -0.00000 0.00011 -0.00031 -0.00020 -0.05696 D61 0.05941 -0.00002 0.00049 -0.00072 -0.00022 0.05918 D62 -3.13824 -0.00001 0.00059 -0.00097 -0.00039 -3.13863 D63 -3.11031 0.00001 0.00002 0.00007 0.00010 -3.11022 D64 0.08995 0.00001 0.00010 0.00007 0.00017 0.09012 D65 0.08811 0.00001 -0.00007 0.00033 0.00026 0.08838 D66 -2.99481 0.00001 0.00000 0.00034 0.00034 -2.99447 D67 -0.03888 0.00000 -0.00003 0.00003 0.00001 -0.03887 D68 3.04123 0.00000 -0.00010 0.00003 -0.00008 3.04116 D69 3.05888 -0.00001 0.00002 -0.00015 -0.00013 3.05876 D70 -0.04065 -0.00001 0.00008 -0.00043 -0.00036 -0.04101 D71 0.07780 -0.00000 -0.00009 -0.00006 -0.00015 0.07764 D72 -3.12206 -0.00001 -0.00011 -0.00001 -0.00012 -3.12218 D73 -3.07033 -0.00000 -0.00009 -0.00021 -0.00029 -3.07063 D74 0.01300 -0.00001 -0.00011 -0.00015 -0.00026 0.01274 D75 0.00535 0.00001 -0.00005 0.00055 0.00050 0.00585 D76 3.13564 0.00001 -0.00001 0.00039 0.00038 3.13602 D77 -3.12613 -0.00000 0.00005 -0.00012 -0.00007 -3.12620 D78 0.00416 -0.00001 0.00009 -0.00028 -0.00019 0.00397 D79 -3.06178 -0.00001 -0.00061 -0.00094 -0.00156 -3.06333 D80 0.07942 -0.00001 -0.00057 -0.00098 -0.00155 0.07787 D81 0.09172 -0.00001 -0.00066 -0.00077 -0.00143 0.09029 D82 -3.05026 -0.00001 -0.00062 -0.00081 -0.00142 -3.05169 D83 -3.13878 -0.00000 0.00004 -0.00008 -0.00004 -3.13881 D84 0.00959 -0.00000 0.00001 -0.00016 -0.00014 0.00944 D85 0.00321 -0.00000 -0.00000 -0.00004 -0.00005 0.00316 D86 -3.13161 -0.00000 -0.00003 -0.00012 -0.00015 -3.13177 D87 3.13910 0.00000 -0.00004 0.00006 0.00002 3.13912 D88 -0.00125 0.00000 -0.00005 0.00008 0.00003 -0.00122 D89 -0.00288 0.00000 0.00001 0.00002 0.00003 -0.00284 D90 3.13996 0.00000 -0.00001 0.00005 0.00004 3.14000 D91 -0.00122 0.00000 0.00000 0.00005 0.00005 -0.00117 D92 -3.14053 -0.00000 -0.00001 -0.00002 -0.00003 -3.14056 D93 3.13375 0.00000 0.00003 0.00012 0.00016 3.13390 D94 -0.00556 0.00000 0.00002 0.00006 0.00008 -0.00549 D95 -0.00114 -0.00000 -0.00001 -0.00003 -0.00004 -0.00118 D96 3.14138 -0.00000 -0.00003 -0.00008 -0.00010 3.14128 D97 3.13818 0.00000 0.00001 0.00003 0.00004 3.13822 D98 -0.00249 -0.00000 -0.00001 -0.00001 -0.00002 -0.00251 D99 0.00147 0.00000 0.00001 0.00002 0.00003 0.00149 D100 -3.14099 0.00000 0.00001 0.00002 0.00003 -3.14096 D101 -3.14105 0.00000 0.00003 0.00006 0.00009 -3.14096 D102 -0.00032 0.00000 0.00003 0.00006 0.00009 -0.00023 D103 0.00056 -0.00000 -0.00001 -0.00001 -0.00003 0.00054 D104 3.14090 -0.00000 0.00000 -0.00003 -0.00003 3.14086 D105 -3.14017 -0.00000 -0.00001 -0.00001 -0.00002 -3.14019 D106 0.00017 -0.00000 0.00001 -0.00003 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009163 0.000006 NO RMS Displacement 0.001692 0.000004 NO Predicted change in Energy=-4.641349D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182539 5.350770 7.721103 2 9 0 -0.341314 7.433214 1.441875 3 9 0 2.947900 10.165093 4.811545 4 8 0 2.709110 5.928412 5.036924 5 1 0 1.761315 5.743259 4.988322 6 7 0 5.183795 6.072031 1.639596 7 7 0 4.921800 8.138053 2.526121 8 7 0 4.748293 7.187992 3.472733 9 7 0 1.874675 7.722990 8.748364 10 7 0 -0.087797 9.152473 15.955352 11 6 0 5.180460 7.418139 1.449432 12 6 0 4.904027 5.966478 2.925624 13 6 0 4.406443 7.543131 4.827311 14 6 0 2.903493 7.320640 5.132048 15 6 0 2.009033 8.106092 4.114023 16 6 0 1.193687 7.406894 3.218176 17 6 0 0.438277 8.120278 2.298560 18 6 0 0.417993 9.517329 2.286480 19 6 0 1.255958 10.195534 3.150448 20 6 0 2.046094 9.498665 4.022738 21 6 0 2.550933 7.841653 6.469305 22 6 0 2.194162 7.119631 7.593683 23 6 0 1.752740 5.499083 9.346309 24 6 0 1.634710 6.843272 9.730017 25 6 0 1.267867 7.316443 11.074261 26 6 0 1.100786 6.428467 12.145983 27 6 0 0.751769 6.896306 13.403166 28 6 0 0.565177 8.270620 13.606371 29 6 0 0.732532 9.167979 12.541822 30 6 0 1.081062 8.689635 11.289376 31 6 0 0.204703 8.757097 14.901781 32 1 0 5.380091 7.882545 0.493102 33 1 0 4.806001 5.054469 3.496204 34 1 0 1.172211 6.324407 3.177475 35 1 0 -0.297143 10.020740 1.636492 36 1 0 2.563836 8.919097 6.597209 37 1 0 1.596074 4.616680 9.951782 38 1 0 1.247504 5.362242 12.011689 39 1 0 0.624913 6.204438 14.228494 40 1 0 0.588151 10.230934 12.701788 41 1 0 1.212002 9.375625 10.460151 42 1 0 4.664358 8.590619 4.967978 43 1 0 4.984779 6.926550 5.519784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.080615 0.000000 3 F 5.677060 5.443966 0.000000 4 O 2.795669 4.949130 4.249386 0.000000 5 H 2.792771 4.455814 4.581687 0.966933 0.000000 6 N 6.820006 5.693745 5.640358 4.205535 4.799523 7 N 6.500795 5.419664 3.637078 4.010316 4.667562 8 N 5.292176 5.485309 3.727863 2.862080 3.647781 9 N 2.603358 7.640639 4.755441 4.206136 4.250894 10 N 9.349344 14.617152 11.594192 11.723026 11.632614 11 C 7.252269 5.521799 4.881996 4.604015 5.198030 12 C 5.548172 5.645035 5.001149 3.045767 3.765792 13 C 4.257491 5.832191 3.000380 2.352062 3.203462 14 C 3.332172 4.915162 2.862797 1.408947 1.952783 15 C 4.542349 3.621777 2.368015 2.466606 2.531550 16 C 5.047953 2.347800 3.636447 2.791103 2.494654 17 C 6.333766 1.346747 4.098118 4.178467 3.825633 18 C 7.071702 2.373487 3.632627 5.068972 4.831984 19 C 6.724670 3.619518 2.371253 4.886591 4.843132 20 C 5.558917 4.077580 1.370984 3.770261 3.887998 21 C 2.811977 5.814376 2.881687 2.395251 2.687019 22 C 1.773483 6.661210 4.193238 2.867263 2.978198 23 C 1.687607 8.402738 6.615447 4.435062 4.364831 24 C 2.561916 8.540843 6.078678 4.900656 4.869264 25 C 3.993014 9.766573 7.082297 6.360287 6.305319 26 C 4.680938 10.847446 8.436123 7.305853 7.220659 27 C 6.059837 12.023127 9.451133 8.646503 8.553263 28 C 6.765926 12.226935 9.306737 9.138808 9.060302 29 C 6.317669 11.285893 8.103041 8.409825 8.357180 30 C 5.009375 10.028709 6.901040 7.026240 6.989074 31 C 8.190057 13.535874 10.550851 10.563566 10.477735 32 H 8.299291 5.816919 5.456605 5.621307 6.154600 33 H 4.981979 6.031048 5.594741 2.744912 3.459908 34 H 4.755343 2.555879 4.535871 2.444671 1.990965 35 H 8.061013 2.595211 4.542258 6.111271 5.811098 36 H 3.760516 6.101247 2.211019 3.376358 3.649453 37 H 2.420487 9.170869 7.683381 5.207237 5.092388 38 H 4.391303 10.887342 8.820476 7.148719 7.052436 39 H 6.745449 12.881813 10.476735 9.428946 9.321205 40 H 7.152992 11.639449 8.235817 9.042141 9.000728 41 H 4.964251 9.354948 5.961825 6.598182 6.590656 42 H 4.922981 6.231351 2.334452 3.303801 4.066391 43 H 3.896336 6.727059 3.890840 2.531424 3.474673 6 7 8 9 10 6 N 0.000000 7 N 2.263408 0.000000 8 N 2.189845 1.352329 0.000000 9 N 8.013146 6.940717 6.031267 0.000000 10 N 15.563408 14.369042 13.530068 7.604959 0.000000 11 C 1.359478 1.320773 2.081702 8.018451 15.530105 12 C 1.320333 2.208088 1.347471 6.794601 14.312326 13 C 3.595822 2.432076 1.441480 4.670852 12.108736 14 C 4.353851 3.395965 2.484796 3.781282 11.377493 15 C 4.509912 3.317629 2.959343 4.652090 12.070986 16 C 4.493855 3.861652 3.570426 5.580917 12.919942 17 C 5.210517 4.489329 4.563341 6.619747 13.705844 18 C 5.916198 4.716366 5.058113 6.862763 13.683092 19 C 5.891846 4.249871 4.620128 6.150850 12.917401 20 C 5.221719 3.515794 3.597721 5.051133 12.126856 21 C 5.778374 4.610592 3.772944 2.380234 9.933088 22 C 6.744369 5.844431 4.848761 1.341418 8.902657 23 C 8.455402 7.970073 6.806221 2.306116 7.772663 24 C 8.868242 8.023561 6.997631 1.339824 6.859609 25 C 10.290576 9.332575 8.361405 2.437887 5.388310 26 C 11.277507 10.491166 9.439621 3.717325 4.831587 27 C 12.597772 11.714999 10.708445 4.859167 3.508392 28 C 13.014189 11.906707 11.016404 5.061118 2.592634 29 C 12.176090 10.905273 10.114102 4.216967 3.510751 30 C 10.807521 9.583848 8.763756 2.832131 4.832369 31 C 14.418269 13.258626 12.398768 6.459313 1.162708 32 H 2.151962 2.099639 3.124064 8.970103 16.449672 33 H 2.150617 3.234649 2.134432 6.580187 13.999045 34 H 4.303669 4.215802 3.690707 5.786562 13.147613 35 H 6.755219 5.619014 6.070640 7.783006 14.346689 36 H 6.288712 4.769044 4.186995 2.555989 9.729361 37 H 9.169635 8.865717 7.650242 3.342902 7.710493 38 H 11.116586 10.544267 9.407585 4.076244 5.630397 39 H 13.389596 12.615372 11.560970 5.822347 3.490116 40 H 12.680241 11.256325 10.570796 4.855357 3.493661 41 H 10.222087 8.845508 8.131120 2.469930 5.651240 42 H 4.206094 2.496749 2.051869 4.777701 11.984200 43 H 3.978149 3.230127 2.077185 4.553108 11.814688 11 12 13 14 15 11 C 0.000000 12 C 2.088750 0.000000 13 C 3.467678 2.519888 0.000000 14 C 4.330790 3.271727 1.549589 0.000000 15 C 4.198961 3.790941 2.563841 1.566323 0.000000 16 C 4.361529 3.990865 3.595785 2.567835 1.398645 17 C 4.868503 4.997498 4.740677 3.839969 2.400704 18 C 5.271464 5.756869 5.124549 4.370401 2.804087 19 C 5.099911 5.589621 4.446646 3.860845 2.421025 20 C 4.557932 4.674161 3.169021 2.590268 1.396053 21 C 5.682684 4.648764 2.495632 1.477840 2.431243 22 C 6.838048 5.519411 3.567402 2.569670 3.621521 23 C 8.820018 7.167584 5.625088 4.733107 5.851411 24 C 9.026123 7.599800 5.675283 4.793643 5.768381 25 C 10.390191 9.024652 6.994744 6.163213 7.043990 26 C 11.490839 9.984643 8.107577 7.296644 8.255406 27 C 12.758424 11.308612 9.344534 8.556949 9.451586 28 C 13.031451 11.756404 9.610227 8.842191 9.602941 29 C 12.078374 10.960029 8.697784 7.939174 8.589811 30 C 10.735281 9.590776 7.357372 6.565675 7.258605 31 C 14.405439 13.164328 10.982864 10.236922 10.956968 32 H 1.081708 3.132908 4.455172 5.288582 4.952280 33 H 3.149036 1.080245 2.850426 3.380984 4.185347 34 H 4.499827 3.757391 3.829817 2.794668 2.179861 35 H 6.067343 6.719454 6.200289 5.454678 3.888763 36 H 5.966507 5.260702 2.901900 2.194796 2.671142 37 H 9.642922 7.882347 6.536244 5.678959 6.813660 38 H 11.456706 9.812840 8.145579 7.342144 8.395342 39 H 13.620958 12.088106 10.221268 9.443684 10.384344 40 H 12.474640 11.505901 9.154837 8.433954 8.960110 41 H 10.038599 9.056624 6.729887 5.955904 6.520761 42 H 3.744495 3.333882 1.087906 2.177249 2.831035 43 H 4.104597 2.767296 1.092779 2.153463 3.496077 16 17 18 19 20 16 C 0.000000 17 C 1.387535 0.000000 18 C 2.433864 1.397251 0.000000 19 C 2.790157 2.387678 1.381516 0.000000 20 C 2.397795 2.730900 2.380263 1.367784 0.000000 21 C 3.549785 4.683595 4.985313 4.269957 2.997706 22 C 4.497614 5.667694 6.088525 5.484865 4.293410 23 C 6.442538 7.633430 8.232195 7.790517 6.665067 24 C 6.551049 7.634707 8.002326 7.394041 6.308199 25 C 7.856956 8.851401 9.098971 8.430666 7.422379 26 C 8.981741 10.013634 10.354567 9.753693 8.735378 27 C 10.207351 11.176254 11.426368 10.782270 9.820386 28 C 10.442971 11.309522 11.389288 10.654051 9.774826 29 C 9.499708 10.300907 10.266110 9.461911 8.626099 30 C 8.173272 9.031728 9.065146 8.278917 7.374947 31 C 11.802871 12.621461 12.639987 11.885625 11.058672 32 H 5.017793 5.266662 5.523689 5.424009 5.117198 33 H 4.319723 5.469053 6.374571 6.257227 5.257870 34 H 1.083465 2.129860 3.399628 3.872127 3.399126 35 H 3.399484 2.142646 1.089645 2.175945 3.384892 36 H 3.947395 4.861533 4.852310 3.901282 2.689211 37 H 7.299908 8.496322 9.173935 8.803263 7.693494 38 H 9.028253 10.129485 10.608135 10.093680 9.031671 39 H 11.090379 12.084229 12.394747 11.791954 10.818001 40 H 9.913666 10.616237 10.441112 9.574723 8.831066 41 H 7.504828 8.293740 8.213369 7.355675 6.492391 42 H 4.063073 5.020635 5.106940 4.182864 2.928025 43 H 4.460999 5.698417 6.166192 5.495827 4.182439 21 22 23 24 25 21 C 0.000000 22 C 1.383050 0.000000 23 C 3.794984 2.427494 0.000000 24 C 3.531072 2.225597 1.402857 0.000000 25 C 4.809129 3.607101 2.554157 1.471549 0.000000 26 C 6.026997 4.732506 3.021088 2.508790 1.401786 27 C 7.225587 5.990031 4.405935 3.778151 2.422121 28 C 7.420576 6.334886 5.219181 4.267006 2.795677 29 C 6.476201 5.551231 4.971210 3.758249 2.422500 30 C 5.110056 4.166779 3.795561 2.479351 1.402436 31 C 8.800539 7.749035 6.623771 5.696911 4.225602 32 H 6.612172 7.819874 9.859911 10.021406 11.366257 33 H 4.657580 5.279766 6.613911 7.219233 8.663825 34 H 3.878022 4.602136 6.250815 6.589304 7.959429 35 H 6.017977 7.078924 9.169989 8.906936 9.941527 36 H 1.085086 2.089903 4.462278 3.871280 4.928695 37 H 4.841472 3.490430 1.081562 2.237942 2.942176 38 H 6.210026 4.848026 2.716291 2.747618 2.167507 39 H 8.160578 6.879014 5.060162 4.654470 3.405749 40 H 6.957372 6.192916 5.916580 4.626333 3.406628 41 H 4.480252 3.777669 4.069474 2.669192 2.149531 42 H 2.698425 3.893584 6.099582 5.908384 7.102561 43 H 2.768142 3.482224 5.208266 5.381074 6.694749 26 27 28 29 30 26 C 0.000000 27 C 1.386072 0.000000 28 C 2.411045 1.401731 0.000000 29 C 2.792352 2.429565 1.402329 0.000000 30 C 2.418066 2.791518 2.410431 1.385247 0.000000 31 C 3.717514 2.451055 1.429926 2.452924 3.717799 32 H 12.498657 13.750047 13.974685 12.977820 11.648716 33 H 9.509740 10.861724 11.425572 10.739521 9.371399 34 H 8.969396 10.250298 10.626293 9.796439 8.450180 35 H 11.194107 12.219531 12.127841 10.986977 9.841212 36 H 6.255609 7.327777 7.317343 6.225274 4.926226 37 H 2.888321 4.221564 5.269730 5.307385 4.317795 38 H 1.084619 2.129628 3.386333 3.876839 3.408957 39 H 2.147905 1.084408 2.158638 3.411601 3.875912 40 H 3.876915 3.411516 2.159080 1.084577 2.147899 41 H 3.397078 3.875587 3.396780 2.146243 1.084131 42 H 8.300464 9.451531 9.567001 8.553111 7.267041 43 H 7.696753 8.948017 9.313018 8.509678 7.185796 31 32 33 34 35 31 C 0.000000 32 H 15.334912 0.000000 33 H 12.844010 4.164879 0.000000 34 H 12.013052 5.228758 3.862481 0.000000 35 H 13.334787 6.173347 7.359650 4.265737 0.000000 36 H 8.634678 6.801901 5.438647 4.512607 5.831598 37 H 6.601626 10.698191 7.222864 6.999087 10.096147 38 H 4.578767 12.494321 9.234235 8.886774 11.477467 39 H 2.673193 14.631772 11.575231 11.065213 13.189877 40 H 2.675668 13.324025 11.372283 10.310898 11.102644 41 H 4.596227 10.906160 8.949066 7.896131 8.975002 42 H 10.890210 4.586738 3.832824 4.531745 6.144960 43 H 10.687465 5.132030 2.762521 4.514938 7.249322 36 37 38 39 40 36 H 0.000000 37 H 5.540804 0.000000 38 H 6.610638 2.218238 0.000000 39 H 8.328583 4.664161 2.451762 0.000000 40 H 6.549056 6.332321 4.961365 4.306373 0.000000 41 H 4.118033 4.801407 4.302996 4.959991 2.479048 42 H 2.678522 7.074239 8.468245 10.381143 8.894825 43 H 3.315427 6.038329 7.652393 9.765833 9.046020 41 42 43 41 H 0.000000 42 H 6.534444 0.000000 43 H 6.681246 1.782214 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150507 0.0583431 0.0551825 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3862614204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.001565 -0.001122 0.000732 Rot= 1.000000 0.000021 -0.000015 -0.000067 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 3.55D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1715 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1715 222. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297067 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000022962 0.000036611 0.000034778 2 9 -0.000009639 -0.000016555 -0.000032077 3 9 -0.000016453 -0.000007239 -0.000016452 4 8 0.000023765 0.000075741 -0.000016941 5 1 -0.000015981 0.000004137 -0.000015353 6 7 0.000026997 0.000042302 -0.000033005 7 7 0.000014147 -0.000044154 -0.000013890 8 7 0.000015862 -0.000022352 -0.000007818 9 7 -0.000003353 0.000006688 0.000009836 10 7 -0.000028072 -0.000006400 -0.000013167 11 6 -0.000016117 0.000026144 -0.000066753 12 6 -0.000034189 0.000017527 0.000086485 13 6 -0.000035883 -0.000013690 0.000023527 14 6 -0.000032092 -0.000068442 0.000040558 15 6 0.000022623 0.000010295 0.000011098 16 6 0.000010451 0.000002379 0.000003563 17 6 -0.000001753 0.000053022 0.000031276 18 6 0.000005954 -0.000063641 -0.000004509 19 6 -0.000020649 0.000055442 -0.000006678 20 6 0.000038277 -0.000033277 0.000020071 21 6 0.000010349 -0.000003232 -0.000045770 22 6 0.000002690 -0.000047453 0.000009873 23 6 0.000034604 -0.000010940 -0.000036465 24 6 -0.000032036 0.000023040 0.000035362 25 6 0.000003067 0.000020618 -0.000011179 26 6 0.000005926 0.000004304 -0.000029942 27 6 -0.000008072 0.000031825 0.000013844 28 6 -0.000018467 -0.000024177 -0.000030154 29 6 -0.000010416 0.000000227 0.000029361 30 6 0.000024769 -0.000045690 -0.000023168 31 6 0.000057571 0.000019185 0.000043177 32 1 0.000004100 0.000002010 -0.000014195 33 1 -0.000003950 -0.000004987 0.000008725 34 1 -0.000013145 -0.000009406 0.000007457 35 1 -0.000009095 0.000001285 0.000000329 36 1 0.000003234 0.000004286 0.000010723 37 1 0.000006000 -0.000012281 -0.000001107 38 1 -0.000001936 -0.000006127 -0.000001918 39 1 0.000000246 -0.000000393 0.000003067 40 1 0.000000753 -0.000001216 0.000002414 41 1 0.000001357 0.000005326 -0.000004640 42 1 0.000005969 0.000005572 -0.000003752 43 1 0.000015551 -0.000006315 0.000003406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086485 RMS 0.000025679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079980 RMS 0.000016202 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= -3.95D-07 DEPred=-4.64D-07 R= 8.51D-01 Trust test= 8.51D-01 RLast= 5.99D-03 DXMaxT set to 1.26D-01 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00247 0.00395 0.00889 0.01136 0.01180 Eigenvalues --- 0.01305 0.01462 0.01555 0.01689 0.01715 Eigenvalues --- 0.01785 0.01828 0.01936 0.02018 0.02040 Eigenvalues --- 0.02060 0.02067 0.02114 0.02127 0.02135 Eigenvalues --- 0.02140 0.02171 0.02172 0.02189 0.02203 Eigenvalues --- 0.02206 0.02248 0.02284 0.02304 0.02338 Eigenvalues --- 0.02406 0.02455 0.02505 0.02515 0.03417 Eigenvalues --- 0.04412 0.05471 0.06423 0.06916 0.07511 Eigenvalues --- 0.07940 0.08387 0.09419 0.12179 0.12946 Eigenvalues --- 0.15812 0.15865 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16020 0.16055 Eigenvalues --- 0.16320 0.17568 0.20127 0.22033 0.22235 Eigenvalues --- 0.22913 0.23085 0.23515 0.23585 0.23707 Eigenvalues --- 0.23856 0.24022 0.24675 0.24874 0.24943 Eigenvalues --- 0.24998 0.25121 0.25256 0.25597 0.25844 Eigenvalues --- 0.27439 0.27875 0.29735 0.32389 0.33872 Eigenvalues --- 0.34276 0.34451 0.34950 0.35095 0.35300 Eigenvalues --- 0.35351 0.35368 0.35442 0.35515 0.35644 Eigenvalues --- 0.35792 0.35847 0.35981 0.36133 0.37570 Eigenvalues --- 0.39788 0.41040 0.41583 0.42346 0.42568 Eigenvalues --- 0.43511 0.44035 0.44422 0.45361 0.45953 Eigenvalues --- 0.46439 0.46606 0.46661 0.46929 0.48163 Eigenvalues --- 0.48838 0.49689 0.51464 0.51970 0.52738 Eigenvalues --- 0.53621 0.53968 0.54178 0.55831 0.56778 Eigenvalues --- 0.59770 0.66069 1.26290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-4.27004251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41823 -0.06977 -0.23917 -0.11583 0.00034 RFO-DIIS coefs: 0.01078 -0.00458 Iteration 1 RMS(Cart)= 0.00175346 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000174 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 3.35140 -0.00003 0.00012 -0.00020 -0.00007 3.35132 R2 3.18912 -0.00003 0.00001 -0.00016 -0.00015 3.18897 R3 2.54498 0.00003 -0.00008 0.00012 0.00004 2.54502 R4 2.59078 -0.00002 -0.00009 0.00010 0.00001 2.59080 R5 1.82724 0.00002 -0.00012 0.00006 -0.00006 1.82718 R6 2.66252 -0.00008 0.00038 -0.00034 0.00004 2.66256 R7 2.56904 -0.00001 0.00006 -0.00004 0.00003 2.56907 R8 2.49507 0.00008 -0.00009 0.00017 0.00008 2.49515 R9 2.55553 0.00003 -0.00002 0.00006 0.00004 2.55557 R10 2.49590 0.00001 -0.00004 0.00003 -0.00001 2.49589 R11 2.54635 -0.00005 0.00005 -0.00011 -0.00007 2.54628 R12 2.72400 0.00003 -0.00003 0.00010 0.00006 2.72407 R13 2.53491 0.00001 -0.00006 0.00008 0.00002 2.53493 R14 2.53190 -0.00000 0.00009 -0.00009 0.00000 2.53190 R15 2.19720 -0.00001 0.00002 -0.00001 0.00001 2.19721 R16 2.04413 0.00001 -0.00004 0.00005 0.00001 2.04415 R17 2.04137 0.00001 -0.00004 0.00004 -0.00000 2.04137 R18 2.92830 0.00000 -0.00009 0.00008 -0.00001 2.92829 R19 2.05584 0.00001 -0.00003 0.00002 -0.00001 2.05584 R20 2.06505 0.00001 -0.00006 0.00006 0.00000 2.06505 R21 2.95992 -0.00002 -0.00012 -0.00011 -0.00023 2.95969 R22 2.79271 -0.00001 0.00003 -0.00004 -0.00001 2.79270 R23 2.64306 -0.00000 -0.00003 0.00002 -0.00002 2.64304 R24 2.63816 -0.00001 0.00016 -0.00010 0.00006 2.63822 R25 2.62206 -0.00000 0.00001 -0.00001 -0.00000 2.62206 R26 2.04745 0.00001 -0.00000 0.00002 0.00002 2.04747 R27 2.64042 -0.00004 0.00015 -0.00017 -0.00002 2.64040 R28 2.61069 0.00002 -0.00006 0.00014 0.00008 2.61077 R29 2.05913 0.00001 -0.00002 0.00003 0.00001 2.05914 R30 2.58474 0.00004 -0.00013 0.00016 0.00003 2.58477 R31 2.61359 0.00003 -0.00002 -0.00000 -0.00002 2.61357 R32 2.05051 0.00001 -0.00001 0.00002 0.00002 2.05053 R33 2.65102 0.00002 -0.00007 0.00013 0.00007 2.65108 R34 2.04386 0.00001 -0.00002 0.00003 0.00001 2.04387 R35 2.78082 -0.00003 0.00007 -0.00010 -0.00003 2.78079 R36 2.64899 -0.00001 0.00003 -0.00004 -0.00001 2.64898 R37 2.65022 -0.00003 0.00005 -0.00009 -0.00003 2.65018 R38 2.61930 0.00002 -0.00001 0.00006 0.00005 2.61934 R39 2.04963 0.00001 -0.00005 0.00003 -0.00002 2.04961 R40 2.64889 -0.00002 0.00003 -0.00006 -0.00003 2.64886 R41 2.04923 0.00000 -0.00003 0.00001 -0.00001 2.04922 R42 2.65002 -0.00001 0.00004 -0.00004 -0.00000 2.65002 R43 2.70217 0.00002 -0.00008 0.00009 0.00001 2.70218 R44 2.61774 0.00003 -0.00004 0.00007 0.00003 2.61777 R45 2.04955 -0.00000 -0.00002 0.00000 -0.00002 2.04954 R46 2.04871 0.00001 -0.00003 0.00003 0.00000 2.04871 A1 1.55400 0.00001 -0.00003 0.00005 0.00002 1.55402 A2 1.90481 -0.00001 0.00006 -0.00007 -0.00002 1.90480 A3 1.78737 0.00003 -0.00016 0.00022 0.00006 1.78743 A4 1.78526 0.00005 -0.00016 0.00027 0.00011 1.78537 A5 1.91540 -0.00002 0.00006 -0.00010 -0.00005 1.91535 A6 2.11195 0.00003 -0.00011 0.00019 0.00008 2.11203 A7 2.25531 -0.00002 0.00005 -0.00008 -0.00003 2.25528 A8 1.95844 0.00000 0.00004 -0.00001 0.00002 1.95846 A9 2.01104 -0.00005 0.00020 -0.00032 -0.00012 2.01092 A10 2.15115 0.00002 -0.00010 0.00013 0.00004 2.15119 A11 2.12097 0.00003 -0.00010 0.00018 0.00008 2.12106 A12 1.92569 -0.00001 0.00006 -0.00007 -0.00001 1.92569 A13 2.21579 0.00001 0.00004 0.00004 0.00008 2.21587 A14 2.14170 0.00000 -0.00010 0.00002 -0.00007 2.14163 A15 1.95999 0.00001 -0.00004 0.00004 -0.00001 1.95998 A16 1.87811 -0.00001 0.00003 -0.00010 -0.00007 1.87804 A17 1.90812 -0.00001 0.00008 -0.00005 0.00003 1.90814 A18 1.92065 0.00000 0.00011 -0.00003 0.00008 1.92072 A19 1.88355 0.00001 -0.00006 0.00011 0.00005 1.88359 A20 1.91332 -0.00000 -0.00011 0.00004 -0.00007 1.91325 A21 1.83632 0.00000 -0.00009 0.00006 -0.00003 1.83629 A22 1.95287 -0.00003 0.00017 -0.00020 -0.00003 1.95284 A23 1.95686 0.00002 -0.00032 0.00021 -0.00011 1.95675 A24 1.93270 0.00000 0.00020 -0.00005 0.00016 1.93285 A25 1.93769 -0.00001 0.00006 -0.00000 0.00006 1.93774 A26 1.84948 0.00000 -0.00000 -0.00003 -0.00003 1.84945 A27 2.09268 -0.00004 0.00019 -0.00014 0.00006 2.09273 A28 2.12651 0.00004 -0.00009 0.00016 0.00007 2.12658 A29 2.06265 0.00000 -0.00010 -0.00001 -0.00011 2.06254 A30 2.07700 0.00001 0.00015 -0.00009 0.00006 2.07706 A31 2.13539 -0.00000 0.00000 0.00006 0.00007 2.13546 A32 2.06915 -0.00000 -0.00015 0.00004 -0.00011 2.06904 A33 2.06514 -0.00000 -0.00004 0.00001 -0.00003 2.06511 A34 2.09000 -0.00000 0.00013 -0.00006 0.00006 2.09006 A35 2.12668 0.00000 -0.00010 0.00007 -0.00003 2.12665 A36 2.06762 0.00001 -0.00010 0.00020 0.00010 2.06771 A37 2.06760 -0.00001 -0.00001 -0.00010 -0.00011 2.06749 A38 2.14638 -0.00000 0.00010 -0.00010 0.00000 2.14639 A39 2.09336 -0.00002 0.00019 -0.00038 -0.00019 2.09317 A40 2.05412 0.00001 0.00003 -0.00011 -0.00008 2.05404 A41 2.09353 -0.00001 0.00004 -0.00011 -0.00007 2.09346 A42 2.13481 -0.00000 -0.00008 0.00024 0.00016 2.13497 A43 2.23081 0.00004 0.00003 0.00001 0.00004 2.23085 A44 2.04193 -0.00001 -0.00003 0.00001 -0.00002 2.04191 A45 2.01044 -0.00003 -0.00000 -0.00002 -0.00003 2.01041 A46 1.96623 -0.00000 -0.00002 0.00001 -0.00001 1.96623 A47 2.19050 0.00002 0.00001 0.00000 0.00002 2.19051 A48 2.12518 -0.00002 0.00001 -0.00001 -0.00000 2.12518 A49 1.94877 0.00000 0.00006 -0.00001 0.00005 1.94882 A50 2.09937 -0.00001 -0.00004 -0.00003 -0.00008 2.09930 A51 2.23500 0.00001 -0.00001 0.00004 0.00003 2.23503 A52 1.99727 -0.00001 -0.00004 -0.00004 -0.00008 1.99719 A53 2.09765 -0.00001 0.00002 -0.00001 0.00001 2.09766 A54 2.18821 0.00002 0.00002 0.00005 0.00007 2.18828 A55 2.12284 0.00000 -0.00001 0.00002 0.00001 2.12285 A56 2.08078 -0.00000 0.00001 -0.00003 -0.00001 2.08077 A57 2.07957 0.00000 -0.00000 0.00001 0.00000 2.07957 A58 2.10557 -0.00000 0.00000 -0.00001 -0.00001 2.10557 A59 2.10823 0.00000 0.00005 -0.00001 0.00004 2.10827 A60 2.06937 0.00000 -0.00005 0.00002 -0.00003 2.06934 A61 2.08970 0.00000 -0.00003 0.00003 -0.00000 2.08970 A62 2.09951 -0.00000 -0.00002 0.00001 -0.00001 2.09950 A63 2.09397 -0.00000 0.00005 -0.00004 0.00001 2.09398 A64 2.09608 -0.00001 0.00005 -0.00004 0.00001 2.09609 A65 2.09260 0.00001 -0.00003 0.00003 -0.00001 2.09259 A66 2.09451 0.00000 -0.00001 0.00001 -0.00001 2.09450 A67 2.08910 0.00000 -0.00004 0.00002 -0.00002 2.08909 A68 2.09358 -0.00000 0.00005 -0.00003 0.00002 2.09360 A69 2.10050 0.00000 -0.00001 0.00001 0.00000 2.10050 A70 2.10634 0.00000 0.00002 -0.00001 0.00001 2.10635 A71 2.07848 0.00000 0.00001 0.00000 0.00002 2.07849 A72 2.09837 -0.00000 -0.00003 0.00000 -0.00003 2.09834 A73 3.14136 -0.00000 -0.00026 0.00020 -0.00006 3.14130 A74 3.14226 -0.00006 0.00036 -0.00203 -0.00167 3.14059 D1 -0.00621 -0.00001 -0.00008 0.00011 0.00002 -0.00618 D2 3.08174 -0.00000 -0.00002 0.00022 0.00020 3.08194 D3 0.00024 0.00001 0.00003 0.00002 0.00005 0.00029 D4 3.13314 0.00000 0.00009 0.00005 0.00014 3.13328 D5 -2.88720 0.00001 0.00199 -0.00021 0.00178 -2.88542 D6 -0.78737 0.00001 0.00227 -0.00034 0.00193 -0.78544 D7 1.28790 0.00001 0.00216 -0.00037 0.00179 1.28970 D8 0.00223 0.00001 -0.00004 -0.00001 -0.00005 0.00218 D9 3.13668 -0.00000 0.00007 -0.00005 0.00002 3.13670 D10 -0.00451 -0.00001 0.00002 -0.00007 -0.00005 -0.00456 D11 3.13824 -0.00000 0.00014 -0.00006 0.00008 3.13831 D12 -0.00373 0.00000 -0.00002 -0.00013 -0.00015 -0.00387 D13 -3.11378 0.00000 0.00010 -0.00008 0.00002 -3.11376 D14 0.00091 -0.00001 0.00004 0.00009 0.00012 0.00103 D15 -3.13368 0.00000 -0.00007 0.00012 0.00006 -3.13362 D16 0.00547 0.00000 -0.00000 0.00013 0.00013 0.00560 D17 -3.13722 -0.00000 -0.00012 0.00012 0.00001 -3.13721 D18 3.11217 0.00000 -0.00013 0.00008 -0.00005 3.11212 D19 -0.03052 -0.00000 -0.00025 0.00007 -0.00018 -0.03069 D20 1.78363 -0.00000 -0.00008 -0.00016 -0.00024 1.78339 D21 -0.33265 -0.00000 -0.00020 -0.00008 -0.00028 -0.33293 D22 -2.40950 0.00000 -0.00013 -0.00003 -0.00016 -2.40966 D23 -1.31965 -0.00000 0.00006 -0.00010 -0.00003 -1.31968 D24 2.84726 -0.00000 -0.00006 -0.00001 -0.00008 2.84719 D25 0.77041 0.00001 0.00001 0.00003 0.00004 0.77045 D26 0.01067 0.00000 0.00012 -0.00021 -0.00009 0.01058 D27 -3.07956 -0.00000 0.00006 -0.00032 -0.00026 -3.07982 D28 -0.01069 0.00001 -0.00010 0.00023 0.00013 -0.01056 D29 -3.14151 0.00000 -0.00012 0.00012 0.00000 -3.14150 D30 1.13887 -0.00001 0.00043 0.00010 0.00054 1.13941 D31 -0.97422 0.00001 0.00018 0.00033 0.00051 -0.97371 D32 -3.02369 0.00001 0.00002 0.00039 0.00041 -3.02327 D33 -3.05261 -0.00002 0.00051 -0.00002 0.00049 -3.05212 D34 1.11749 0.00001 0.00026 0.00020 0.00046 1.11795 D35 -0.93198 0.00001 0.00010 0.00027 0.00037 -0.93161 D36 -0.96544 -0.00002 0.00040 0.00007 0.00048 -0.96496 D37 -3.07853 0.00001 0.00015 0.00030 0.00045 -3.07808 D38 1.15519 0.00001 -0.00001 0.00036 0.00035 1.15555 D39 -0.04622 0.00001 -0.00025 0.00062 0.00037 -0.04585 D40 -3.13096 0.00001 -0.00026 0.00034 0.00008 -3.13088 D41 1.99640 0.00000 -0.00013 0.00054 0.00041 1.99681 D42 -1.08834 0.00000 -0.00014 0.00026 0.00012 -1.08822 D43 -2.18397 0.00000 0.00005 0.00050 0.00054 -2.18343 D44 1.01447 -0.00000 0.00004 0.00022 0.00026 1.01473 D45 0.10988 0.00001 -0.00036 -0.00035 -0.00071 0.10917 D46 -3.02493 0.00001 -0.00036 -0.00025 -0.00061 -3.02554 D47 -1.93852 -0.00001 -0.00007 -0.00057 -0.00064 -1.93916 D48 1.20985 -0.00001 -0.00007 -0.00046 -0.00053 1.20932 D49 2.24510 -0.00001 -0.00035 -0.00049 -0.00084 2.24426 D50 -0.88972 -0.00001 -0.00035 -0.00039 -0.00073 -0.89045 D51 -3.10934 -0.00000 -0.00024 -0.00005 -0.00028 -3.10962 D52 -0.03005 0.00000 -0.00012 0.00005 -0.00007 -0.03013 D53 -0.02254 0.00000 -0.00023 0.00023 0.00000 -0.02254 D54 3.05675 0.00000 -0.00011 0.00032 0.00021 3.05696 D55 0.05712 0.00000 0.00064 -0.00034 0.00030 0.05742 D56 -3.12540 0.00000 0.00042 0.00014 0.00056 -3.12484 D57 -3.02856 -0.00000 0.00062 -0.00061 0.00001 -3.02855 D58 0.07211 0.00000 0.00040 -0.00013 0.00027 0.07238 D59 3.14085 -0.00001 0.00018 -0.00042 -0.00024 3.14061 D60 -0.05696 -0.00000 -0.00015 -0.00005 -0.00020 -0.05716 D61 0.05918 -0.00001 0.00006 -0.00052 -0.00045 0.05873 D62 -3.13863 -0.00001 -0.00027 -0.00014 -0.00041 -3.13904 D63 -3.11022 0.00001 0.00002 0.00017 0.00019 -3.11002 D64 0.09012 0.00001 0.00009 0.00022 0.00031 0.09043 D65 0.08838 0.00000 0.00036 -0.00021 0.00015 0.08853 D66 -2.99447 0.00000 0.00043 -0.00016 0.00027 -2.99420 D67 -0.03887 0.00000 -0.00019 0.00030 0.00011 -0.03876 D68 3.04116 0.00000 -0.00027 0.00025 -0.00002 3.04113 D69 3.05876 -0.00000 -0.00041 0.00035 -0.00006 3.05870 D70 -0.04101 -0.00001 -0.00019 -0.00014 -0.00033 -0.04134 D71 0.07764 -0.00000 -0.00009 -0.00005 -0.00014 0.07750 D72 -3.12218 0.00000 -0.00003 0.00008 0.00005 -3.12213 D73 -3.07063 -0.00000 -0.00009 -0.00015 -0.00024 -3.07087 D74 0.01274 0.00000 -0.00003 -0.00002 -0.00005 0.01269 D75 0.00585 -0.00001 0.00004 -0.00015 -0.00011 0.00574 D76 3.13602 -0.00001 0.00005 -0.00003 0.00002 3.13604 D77 -3.12620 -0.00000 -0.00004 -0.00018 -0.00022 -3.12642 D78 0.00397 0.00000 -0.00002 -0.00007 -0.00008 0.00388 D79 -3.06333 -0.00001 -0.00130 -0.00040 -0.00170 -3.06504 D80 0.07787 -0.00001 -0.00128 -0.00040 -0.00168 0.07619 D81 0.09029 -0.00001 -0.00132 -0.00053 -0.00184 0.08845 D82 -3.05169 -0.00001 -0.00130 -0.00053 -0.00182 -3.05351 D83 -3.13881 -0.00000 -0.00000 -0.00001 -0.00002 -3.13883 D84 0.00944 -0.00000 -0.00011 -0.00005 -0.00016 0.00928 D85 0.00316 -0.00000 -0.00002 -0.00001 -0.00004 0.00313 D86 -3.13177 -0.00000 -0.00013 -0.00005 -0.00018 -3.13195 D87 3.13912 -0.00000 0.00001 0.00000 0.00001 3.13913 D88 -0.00122 0.00000 0.00001 0.00001 0.00002 -0.00120 D89 -0.00284 0.00000 0.00003 0.00000 0.00003 -0.00281 D90 3.14000 0.00000 0.00003 0.00001 0.00004 3.14004 D91 -0.00117 -0.00000 0.00002 -0.00002 -0.00000 -0.00117 D92 -3.14056 0.00000 -0.00003 0.00001 -0.00002 -3.14058 D93 3.13390 0.00000 0.00012 0.00002 0.00014 3.13404 D94 -0.00549 0.00000 0.00007 0.00005 0.00012 -0.00537 D95 -0.00118 0.00000 -0.00001 0.00006 0.00005 -0.00113 D96 3.14128 0.00000 -0.00004 0.00010 0.00007 3.14134 D97 3.13822 0.00000 0.00004 0.00003 0.00007 3.13829 D98 -0.00251 0.00000 0.00001 0.00008 0.00009 -0.00242 D99 0.00149 -0.00000 0.00001 -0.00007 -0.00006 0.00144 D100 -3.14096 -0.00000 0.00002 -0.00002 -0.00000 -3.14096 D101 -3.14096 -0.00000 0.00004 -0.00012 -0.00007 -3.14104 D102 -0.00023 -0.00000 0.00005 -0.00007 -0.00002 -0.00025 D103 0.00054 0.00000 -0.00002 0.00004 0.00002 0.00056 D104 3.14086 0.00000 -0.00003 0.00003 0.00001 3.14087 D105 -3.14019 -0.00000 -0.00003 -0.00001 -0.00004 -3.14023 D106 0.00014 -0.00000 -0.00003 -0.00001 -0.00005 0.00009 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.009631 0.000006 NO RMS Displacement 0.001753 0.000004 NO Predicted change in Energy=-2.065184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182290 5.350757 7.721015 2 9 0 -0.342306 7.431444 1.443682 3 9 0 2.948184 10.164879 4.810764 4 8 0 2.710337 5.928230 5.037316 5 1 0 1.762678 5.742931 4.987287 6 7 0 5.183910 6.073398 1.638696 7 7 0 4.921659 8.139038 2.525835 8 7 0 4.748764 7.188705 3.472318 9 7 0 1.875305 7.722994 8.748415 10 7 0 -0.089207 9.152770 15.954803 11 6 0 5.180222 7.419561 1.448834 12 6 0 4.904548 5.967411 2.924820 13 6 0 4.407198 7.543349 4.827133 14 6 0 2.904358 7.320548 5.132165 15 6 0 2.009402 8.105485 4.114367 16 6 0 1.193632 7.405957 3.219178 17 6 0 0.437451 8.118947 2.299894 18 6 0 0.416658 9.515978 2.287701 19 6 0 1.254960 10.194701 3.151002 20 6 0 2.046008 9.498075 4.022685 21 6 0 2.551858 7.841543 6.469439 22 6 0 2.194740 7.119584 7.593736 23 6 0 1.752231 5.499102 9.346069 24 6 0 1.634641 6.843320 9.729938 25 6 0 1.267739 7.316553 11.074127 26 6 0 1.097965 6.428389 12.145262 27 6 0 0.748956 6.896336 13.402434 28 6 0 0.565102 8.270925 13.606180 29 6 0 0.735106 9.168468 12.542206 30 6 0 1.083611 8.690003 11.289781 31 6 0 0.204729 8.757515 14.901581 32 1 0 5.379443 7.884265 0.492554 33 1 0 4.806957 5.055265 3.495256 34 1 0 1.172169 6.323448 3.178764 35 1 0 -0.299233 10.018969 1.638211 36 1 0 2.565017 8.918984 6.597410 37 1 0 1.595188 4.616661 9.951397 38 1 0 1.242407 5.361916 12.010546 39 1 0 0.619991 6.204316 14.227298 40 1 0 0.592837 10.231635 12.702587 41 1 0 1.216590 9.376148 10.461007 42 1 0 4.665070 8.590815 4.968029 43 1 0 4.985835 6.926678 5.519277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.078683 0.000000 3 F 5.677316 5.443917 0.000000 4 O 2.795451 4.948989 4.249364 0.000000 5 H 2.793411 4.454119 4.581507 0.966901 0.000000 6 N 6.821036 5.693978 5.639211 4.205979 4.798656 7 N 6.501427 5.420432 3.635868 4.010630 4.666823 8 N 5.293040 5.485734 3.727082 2.862377 3.647205 9 N 2.603324 7.639498 4.755940 4.206033 4.251990 10 N 9.349346 14.615049 11.594814 11.722910 11.633696 11 C 7.253124 5.522544 4.880711 4.604520 5.197244 12 C 5.549273 5.645055 5.000289 3.046101 3.765038 13 C 4.258196 5.832500 3.000235 2.352047 3.203224 14 C 3.332207 4.915082 2.862768 1.408967 1.952767 15 C 4.541622 3.621798 2.367991 2.466493 2.530716 16 C 5.046566 2.347795 3.636378 2.791003 2.493127 17 C 6.332132 1.346767 4.098059 4.178365 3.824103 18 C 7.070179 2.373536 3.632567 5.068855 4.830675 19 C 6.723745 3.619640 2.371224 4.886623 4.842311 20 C 5.558459 4.077532 1.370991 3.770226 3.887396 21 C 2.811946 5.814001 2.882042 2.395174 2.687704 22 C 1.773444 6.660107 4.193618 2.867132 2.979165 23 C 1.687530 8.400521 6.615797 4.434802 4.365609 24 C 2.561920 8.539101 6.079179 4.900532 4.870317 25 C 3.993009 9.764779 7.082836 6.360159 6.306415 26 C 4.680920 10.844553 8.436796 7.305669 7.221378 27 C 6.059850 12.020356 9.451813 8.646354 8.554103 28 C 6.765932 12.225157 9.307281 9.138691 9.061471 29 C 6.317684 11.285181 8.103440 8.409759 8.358649 30 C 5.009366 10.028105 6.901417 7.026162 6.990551 31 C 8.190072 13.534133 10.551388 10.563458 10.478938 32 H 8.300066 5.817913 5.455195 5.621838 6.153773 33 H 4.983296 6.030763 5.594082 2.745147 3.459289 34 H 4.753789 2.555739 4.535884 2.444662 1.989084 35 H 8.059198 2.595185 4.542257 6.111103 5.809673 36 H 3.760480 6.101329 2.211600 3.376333 3.650145 37 H 2.420370 9.168321 7.683712 5.206915 5.093027 38 H 4.391307 10.883606 8.821280 7.148529 7.052802 39 H 6.745448 12.878382 10.477483 9.428762 9.321825 40 H 7.152998 11.639524 8.236078 9.042095 9.002380 41 H 4.964262 9.355436 5.962026 6.598169 6.592427 42 H 4.923525 6.232093 2.334547 3.303807 4.066287 43 H 3.897568 6.727135 3.891010 2.531219 3.474623 6 7 8 9 10 6 N 0.000000 7 N 2.263329 0.000000 8 N 2.189847 1.352352 0.000000 9 N 8.013497 6.940740 6.031537 0.000000 10 N 15.564036 14.369190 13.530556 7.604972 0.000000 11 C 1.359491 1.320770 2.081811 8.018630 15.530423 12 C 1.320376 2.208042 1.347436 6.795045 14.313090 13 C 3.595854 2.432178 1.441515 4.671104 12.109209 14 C 4.353856 3.395936 2.484815 3.781293 11.377521 15 C 4.509525 3.317499 2.959191 4.651740 12.070497 16 C 4.493990 3.862165 3.570748 5.580112 12.918714 17 C 5.210597 4.489942 4.563699 6.618733 13.704112 18 C 5.916016 4.716747 5.058325 6.861725 13.681283 19 C 5.891422 4.249855 4.620164 6.150219 12.916258 20 C 5.220943 3.515240 3.597358 5.050997 12.126575 21 C 5.778418 4.610475 3.772974 2.380233 9.933110 22 C 6.744786 5.844570 4.849114 1.341427 8.902680 23 C 8.456349 7.970579 6.806976 2.306086 7.772744 24 C 8.868951 8.023869 6.998205 1.339826 6.859603 25 C 10.291219 9.332787 8.361901 2.437882 5.388320 26 C 11.278693 10.491918 9.440677 3.717369 4.831587 27 C 12.598872 11.715638 10.709396 4.859210 3.508361 28 C 13.014730 11.906764 11.016778 5.061101 2.592644 29 C 12.176118 10.904799 10.113940 4.216906 3.510777 30 C 10.807522 9.583367 8.763560 2.832036 4.832399 31 C 14.418767 13.258621 12.399092 6.459296 1.162713 32 H 2.152001 2.099692 3.124187 8.970185 16.449814 33 H 2.150699 3.234593 2.134357 6.580809 14.000082 34 H 4.304462 4.216795 3.691460 5.785684 13.146228 35 H 6.755175 5.619585 6.070965 7.781717 14.344310 36 H 6.288466 4.768627 4.186743 2.555957 9.729356 37 H 9.170715 8.866314 7.651074 3.342894 7.710665 38 H 11.118315 10.545570 9.409200 4.076365 5.630358 39 H 13.391020 12.616329 11.562240 5.822402 3.490074 40 H 12.679849 11.255396 10.570195 4.855253 3.493715 41 H 10.221593 8.844486 8.130371 2.469776 5.651265 42 H 4.206072 2.496848 2.051845 4.777784 11.984496 43 H 3.978219 3.230268 2.077234 4.553773 11.815741 11 12 13 14 15 11 C 0.000000 12 C 2.088845 0.000000 13 C 3.467823 2.519868 0.000000 14 C 4.330853 3.271713 1.549585 0.000000 15 C 4.198768 3.790548 2.563876 1.566201 0.000000 16 C 4.362018 3.990859 3.596026 2.567761 1.398636 17 C 4.869017 4.997459 4.741007 3.839900 2.400734 18 C 5.271641 5.756684 5.124880 4.370302 2.804110 19 C 5.099653 5.589332 4.446986 3.860865 2.421173 20 C 4.557217 4.673559 3.169118 2.590239 1.396085 21 C 5.682679 4.648855 2.495672 1.477835 2.431109 22 C 6.838341 5.519904 3.567722 2.569684 3.621099 23 C 8.820749 7.168602 5.625707 4.733081 5.850648 24 C 9.026621 7.600601 5.675792 4.793689 5.767855 25 C 10.390592 9.025396 6.995182 6.163234 7.043489 26 C 11.491772 9.985946 8.108587 7.296749 8.254614 27 C 12.759249 11.309829 9.345435 8.557048 9.450871 28 C 13.031700 11.757058 9.610553 8.842187 9.602494 29 C 12.078106 10.960161 8.697564 7.939092 8.589659 30 C 10.735012 9.590863 7.357097 6.565575 7.258466 31 C 14.405626 13.164945 10.983144 10.236912 10.956549 32 H 1.081716 3.133013 4.455340 5.288649 4.952135 33 H 3.149137 1.080245 2.850310 3.380956 4.184908 34 H 4.500957 3.757912 3.830234 2.794720 2.179901 35 H 6.067719 6.719363 6.200679 5.454557 3.888775 36 H 5.966188 5.260524 2.901704 2.194788 2.671328 37 H 9.643770 7.883475 6.536895 5.678903 6.812811 38 H 11.458187 9.814699 8.147145 7.342374 8.394349 39 H 13.622103 12.089647 10.222478 9.443822 10.383463 40 H 12.473926 11.505615 9.154180 8.433792 8.960173 41 H 10.037822 9.056193 6.729017 5.955721 6.520965 42 H 3.744589 3.333812 1.087903 2.177298 2.831405 43 H 4.104781 2.767310 1.092779 2.153493 3.496070 16 17 18 19 20 16 C 0.000000 17 C 1.387533 0.000000 18 C 2.433829 1.397239 0.000000 19 C 2.790251 2.387773 1.381559 0.000000 20 C 2.397734 2.730835 2.380183 1.367799 0.000000 21 C 3.549466 4.683244 4.984952 4.269815 2.997764 22 C 4.496775 5.666705 6.087552 5.484288 4.293221 23 C 6.441035 7.631567 8.230408 7.789402 6.664571 24 C 6.549889 7.633220 8.000842 7.393126 6.307906 25 C 7.855807 8.849880 9.097422 8.429698 7.422100 26 C 8.979965 10.011271 10.352242 9.752255 8.734874 27 C 10.205692 11.173997 11.424108 10.780868 9.819933 28 C 10.441888 11.308028 11.387720 10.653054 9.774577 29 C 9.499239 10.300245 10.265333 9.461401 8.626085 30 C 8.172853 9.031152 9.064464 8.278478 7.374949 31 C 11.801829 12.620001 12.638439 11.884637 11.058440 32 H 5.018393 5.267337 5.523973 5.423727 5.116444 33 H 4.319501 5.468787 6.374235 6.256916 5.257337 34 H 1.083476 2.129799 3.399565 3.872238 3.399126 35 H 3.399403 2.142572 1.089650 2.175991 3.384849 36 H 3.947455 4.861609 4.852364 3.901465 2.689595 37 H 7.298233 8.494226 9.171940 8.802026 7.692924 38 H 9.025998 10.126497 10.605273 10.091952 9.031030 39 H 11.088360 12.081478 12.392032 11.790280 10.817417 40 H 9.913650 10.616196 10.440932 9.574578 8.831224 41 H 7.505083 8.294057 8.213549 7.355792 6.492672 42 H 4.063650 5.021391 5.107748 4.183645 2.928529 43 H 4.461049 5.698572 6.166436 5.496192 4.182637 21 22 23 24 25 21 C 0.000000 22 C 1.383041 0.000000 23 C 3.794922 2.427437 0.000000 24 C 3.531089 2.225622 1.402892 0.000000 25 C 4.809129 3.607111 2.554221 1.471533 0.000000 26 C 6.027087 4.732553 3.021112 2.508781 1.401781 27 C 7.225669 5.990084 4.406009 3.778158 2.422134 28 C 7.420555 6.334887 5.219274 4.266992 2.795678 29 C 6.476096 5.551199 4.971325 3.758234 2.422507 30 C 5.109925 4.166723 3.795645 2.479311 1.402417 31 C 8.800513 7.749036 6.623875 5.696901 4.225608 32 H 6.612126 7.820093 9.860547 10.021795 11.366534 33 H 4.657745 5.280401 6.615162 7.220249 8.664802 34 H 3.877718 4.601245 6.249133 6.588021 7.958150 35 H 6.017530 7.077755 9.167813 8.905092 9.939566 36 H 1.085094 2.089883 4.462213 3.871268 4.928662 37 H 4.841396 3.490366 1.081567 2.237993 2.942306 38 H 6.210240 4.848149 2.716280 2.747650 2.167517 39 H 8.160699 6.879077 5.060207 4.654470 3.405751 40 H 6.957186 6.192844 5.916694 4.626302 3.406622 41 H 4.480018 3.777579 4.069580 2.669165 2.149526 42 H 2.698390 3.893763 6.100046 5.908724 7.102819 43 H 2.768399 3.482930 5.209463 5.382111 6.695715 26 27 28 29 30 26 C 0.000000 27 C 1.386096 0.000000 28 C 2.411050 1.401716 0.000000 29 C 2.792358 2.429560 1.402328 0.000000 30 C 2.418048 2.791512 2.410432 1.385262 0.000000 31 C 3.717525 2.451043 1.429931 2.452923 3.717807 32 H 12.499449 13.750724 13.974783 12.977409 11.648326 33 H 9.511294 10.863200 11.426487 10.739913 9.371727 34 H 8.967419 10.248450 10.625074 9.795877 8.449676 35 H 11.191182 12.216648 12.125800 10.985915 9.840285 36 H 6.255715 7.327860 7.317274 6.225064 4.925987 37 H 2.888362 4.221692 5.269930 5.307634 4.317998 38 H 1.084609 2.129623 3.386314 3.876835 3.408942 39 H 2.147916 1.084401 2.158627 3.411595 3.875899 40 H 3.876912 3.411506 2.159081 1.084568 2.147907 41 H 3.397068 3.875583 3.396773 2.146241 1.084133 42 H 8.301386 9.452322 9.567117 8.552571 7.266446 43 H 7.698539 8.949650 9.313854 8.509751 7.185777 31 32 33 34 35 31 C 0.000000 32 H 15.334936 0.000000 33 H 12.844899 4.164996 0.000000 34 H 12.011871 5.230012 3.862660 0.000000 35 H 13.332750 6.173885 7.359359 4.265585 0.000000 36 H 8.634598 6.801537 5.438565 4.512646 5.831599 37 H 6.601846 10.698950 7.224237 6.997187 10.093703 38 H 4.578750 12.495657 9.236353 8.884247 11.473889 39 H 2.673186 14.632765 11.577036 11.062965 13.186420 40 H 2.675674 13.323162 11.372272 10.310808 11.102317 41 H 4.596223 10.905279 8.948880 7.896329 8.975114 42 H 10.890266 4.586874 3.832663 4.532414 6.145862 43 H 10.688244 5.132235 2.762398 4.515078 7.249613 36 37 38 39 40 36 H 0.000000 37 H 5.540739 0.000000 38 H 6.610906 2.218097 0.000000 39 H 8.328730 4.664224 2.451741 0.000000 40 H 6.548720 6.332589 4.961353 4.306365 0.000000 41 H 4.117601 4.801641 4.302998 4.959980 2.479034 42 H 2.678209 7.074746 8.469797 10.382298 8.893748 43 H 3.315421 6.039566 7.654953 9.767909 9.045502 41 42 43 41 H 0.000000 42 H 6.533113 0.000000 43 H 6.680405 1.782166 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150405 0.0583433 0.0551887 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4101140079 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.002051 -0.001307 0.000793 Rot= 1.000000 0.000025 -0.000006 -0.000079 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 53. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1872 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1714 222. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297083 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009688 0.000027074 0.000002871 2 9 -0.000009569 -0.000003131 -0.000015517 3 9 -0.000014340 -0.000015472 -0.000013243 4 8 0.000050234 0.000074892 -0.000025016 5 1 -0.000038470 -0.000004235 0.000001256 6 7 0.000024913 0.000018436 -0.000015047 7 7 0.000026454 0.000004809 0.000015133 8 7 0.000000868 -0.000002082 -0.000032389 9 7 -0.000012602 0.000006278 0.000013773 10 7 0.000034587 -0.000002534 -0.000010762 11 6 -0.000040388 -0.000020927 -0.000006763 12 6 -0.000009982 0.000011691 0.000037300 13 6 -0.000024838 0.000012173 -0.000000011 14 6 -0.000005700 -0.000114243 0.000050370 15 6 -0.000007522 0.000061035 -0.000007108 16 6 -0.000003687 -0.000020600 0.000000404 17 6 0.000010746 0.000040845 0.000026751 18 6 0.000003549 -0.000044616 -0.000002968 19 6 -0.000027769 0.000020600 -0.000029232 20 6 0.000040738 -0.000026843 0.000047090 21 6 0.000011632 0.000019614 -0.000041933 22 6 0.000000564 -0.000040943 0.000011792 23 6 0.000019098 -0.000008943 0.000001552 24 6 -0.000015079 0.000015239 0.000005600 25 6 0.000007652 0.000008660 -0.000009993 26 6 -0.000007035 0.000013118 -0.000006601 27 6 0.000005841 0.000018809 -0.000009644 28 6 0.000029869 -0.000004657 -0.000012111 29 6 0.000002404 -0.000014442 0.000015884 30 6 0.000009486 -0.000019703 -0.000009636 31 6 -0.000061653 0.000006552 0.000025960 32 1 0.000001351 0.000001502 -0.000006009 33 1 -0.000003490 -0.000011655 -0.000001779 34 1 -0.000006335 -0.000004357 -0.000008673 35 1 -0.000004318 0.000006944 0.000000494 36 1 0.000004649 0.000005217 0.000007708 37 1 0.000004545 -0.000008351 0.000000989 38 1 -0.000001377 -0.000009844 -0.000003536 39 1 0.000001626 -0.000002552 0.000007072 40 1 0.000001309 0.000004233 0.000003983 41 1 0.000001103 0.000002952 -0.000004101 42 1 0.000000099 0.000010911 -0.000002644 43 1 0.000010526 -0.000011454 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114243 RMS 0.000022677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069885 RMS 0.000010862 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= -1.64D-07 DEPred=-2.07D-07 R= 7.93D-01 Trust test= 7.93D-01 RLast= 5.77D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00223 0.00262 0.00883 0.01136 0.01180 Eigenvalues --- 0.01339 0.01471 0.01557 0.01705 0.01726 Eigenvalues --- 0.01785 0.01826 0.01977 0.02028 0.02038 Eigenvalues --- 0.02063 0.02069 0.02108 0.02127 0.02136 Eigenvalues --- 0.02170 0.02172 0.02188 0.02202 0.02206 Eigenvalues --- 0.02244 0.02283 0.02301 0.02330 0.02363 Eigenvalues --- 0.02450 0.02504 0.02510 0.03323 0.03962 Eigenvalues --- 0.04560 0.05515 0.06677 0.07038 0.07563 Eigenvalues --- 0.07977 0.08395 0.09405 0.12294 0.13056 Eigenvalues --- 0.15778 0.15866 0.15993 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16058 0.16163 Eigenvalues --- 0.16291 0.17579 0.20312 0.22028 0.22200 Eigenvalues --- 0.22933 0.23202 0.23497 0.23579 0.23753 Eigenvalues --- 0.23845 0.24110 0.24567 0.24896 0.24979 Eigenvalues --- 0.25009 0.25190 0.25248 0.25839 0.26048 Eigenvalues --- 0.27143 0.27869 0.29604 0.32495 0.34235 Eigenvalues --- 0.34382 0.34408 0.34954 0.35109 0.35311 Eigenvalues --- 0.35358 0.35385 0.35443 0.35515 0.35631 Eigenvalues --- 0.35791 0.35861 0.36088 0.36173 0.37680 Eigenvalues --- 0.39741 0.41043 0.41601 0.42297 0.42379 Eigenvalues --- 0.43494 0.44292 0.44758 0.45384 0.45825 Eigenvalues --- 0.46491 0.46640 0.46668 0.47071 0.48227 Eigenvalues --- 0.48857 0.49640 0.51573 0.52047 0.52500 Eigenvalues --- 0.53704 0.54127 0.55153 0.56091 0.56738 Eigenvalues --- 0.59806 0.65123 1.26489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.48485277D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06233 0.34834 -0.24261 -0.17760 -0.00917 RFO-DIIS coefs: 0.00576 0.00990 0.00306 Iteration 1 RMS(Cart)= 0.00113912 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35132 -0.00002 -0.00001 -0.00008 -0.00009 3.35123 R2 3.18897 -0.00000 -0.00007 -0.00001 -0.00009 3.18888 R3 2.54502 0.00002 0.00000 0.00004 0.00004 2.54506 R4 2.59080 -0.00002 -0.00004 0.00002 -0.00002 2.59078 R5 1.82718 0.00004 -0.00010 0.00009 -0.00000 1.82717 R6 2.66256 -0.00007 0.00015 -0.00022 -0.00007 2.66249 R7 2.56907 -0.00001 0.00004 -0.00004 0.00000 2.56907 R8 2.49515 0.00002 0.00000 0.00006 0.00006 2.49521 R9 2.55557 -0.00000 -0.00001 0.00002 0.00001 2.55559 R10 2.49589 0.00001 -0.00001 0.00002 0.00000 2.49590 R11 2.54628 -0.00001 -0.00001 -0.00003 -0.00005 2.54624 R12 2.72407 0.00001 0.00003 0.00002 0.00004 2.72411 R13 2.53493 0.00001 -0.00001 0.00003 0.00002 2.53495 R14 2.53190 -0.00001 0.00005 -0.00006 -0.00001 2.53190 R15 2.19721 -0.00002 0.00002 -0.00002 -0.00000 2.19721 R16 2.04415 0.00001 -0.00002 0.00003 0.00001 2.04416 R17 2.04137 0.00001 -0.00002 0.00003 0.00001 2.04138 R18 2.92829 -0.00000 -0.00003 0.00002 -0.00000 2.92829 R19 2.05584 0.00001 -0.00001 0.00002 0.00001 2.05585 R20 2.06505 0.00001 -0.00004 0.00005 0.00001 2.06507 R21 2.95969 0.00001 -0.00007 0.00002 -0.00006 2.95963 R22 2.79270 -0.00001 -0.00005 0.00002 -0.00003 2.79267 R23 2.64304 0.00002 -0.00002 0.00003 0.00001 2.64305 R24 2.63822 -0.00003 0.00007 -0.00006 0.00001 2.63823 R25 2.62206 -0.00000 -0.00000 -0.00000 -0.00001 2.62205 R26 2.04747 0.00000 -0.00001 0.00002 0.00001 2.04749 R27 2.64040 -0.00003 0.00005 -0.00010 -0.00005 2.64035 R28 2.61077 -0.00000 0.00002 0.00002 0.00005 2.61081 R29 2.05914 0.00001 -0.00001 0.00002 0.00001 2.05915 R30 2.58477 0.00004 -0.00003 0.00009 0.00006 2.58482 R31 2.61357 0.00002 -0.00002 0.00003 0.00001 2.61358 R32 2.05053 0.00001 0.00000 0.00001 0.00001 2.05054 R33 2.65108 0.00001 0.00000 0.00005 0.00005 2.65113 R34 2.04387 0.00001 -0.00001 0.00002 0.00001 2.04388 R35 2.78079 -0.00002 0.00002 -0.00006 -0.00004 2.78076 R36 2.64898 -0.00001 0.00002 -0.00003 -0.00001 2.64897 R37 2.65018 -0.00001 0.00001 -0.00004 -0.00003 2.65015 R38 2.61934 0.00000 0.00002 0.00001 0.00003 2.61937 R39 2.04961 0.00001 -0.00004 0.00004 0.00000 2.04961 R40 2.64886 -0.00001 0.00000 -0.00003 -0.00002 2.64883 R41 2.04922 0.00001 -0.00002 0.00002 0.00000 2.04922 R42 2.65002 -0.00001 0.00002 -0.00003 -0.00001 2.65000 R43 2.70218 0.00002 -0.00004 0.00006 0.00003 2.70221 R44 2.61777 0.00001 -0.00001 0.00003 0.00003 2.61779 R45 2.04954 0.00000 -0.00002 0.00002 -0.00000 2.04953 R46 2.04871 0.00001 -0.00001 0.00002 0.00001 2.04872 A1 1.55402 0.00001 0.00000 0.00002 0.00002 1.55404 A2 1.90480 -0.00001 0.00006 -0.00007 -0.00000 1.90479 A3 1.78743 0.00000 -0.00007 0.00010 0.00002 1.78745 A4 1.78537 -0.00000 -0.00005 0.00008 0.00003 1.78540 A5 1.91535 0.00001 0.00002 -0.00001 0.00001 1.91536 A6 2.11203 0.00001 -0.00001 0.00006 0.00005 2.11208 A7 2.25528 -0.00002 -0.00001 -0.00005 -0.00006 2.25522 A8 1.95846 0.00000 0.00002 -0.00001 0.00000 1.95846 A9 2.01092 0.00000 0.00007 -0.00011 -0.00004 2.01088 A10 2.15119 -0.00000 -0.00004 0.00004 0.00000 2.15119 A11 2.12106 0.00000 -0.00003 0.00006 0.00003 2.12109 A12 1.92569 -0.00001 0.00004 -0.00005 -0.00002 1.92567 A13 2.21587 -0.00000 0.00005 -0.00002 0.00003 2.21590 A14 2.14163 0.00001 -0.00008 0.00007 -0.00001 2.14162 A15 1.95998 0.00000 -0.00000 -0.00000 -0.00001 1.95998 A16 1.87804 0.00000 -0.00002 -0.00000 -0.00002 1.87802 A17 1.90814 -0.00001 0.00004 -0.00009 -0.00005 1.90810 A18 1.92072 -0.00000 0.00009 -0.00004 0.00005 1.92077 A19 1.88359 0.00001 -0.00002 0.00006 0.00004 1.88363 A20 1.91325 0.00000 -0.00009 0.00007 -0.00002 1.91323 A21 1.83629 -0.00000 -0.00002 0.00003 0.00001 1.83630 A22 1.95284 -0.00000 0.00016 -0.00018 -0.00002 1.95282 A23 1.95675 0.00002 -0.00024 0.00032 0.00008 1.95683 A24 1.93285 -0.00000 0.00010 -0.00008 0.00001 1.93287 A25 1.93774 -0.00000 0.00000 0.00000 0.00001 1.93775 A26 1.84945 -0.00001 0.00001 -0.00009 -0.00008 1.84937 A27 2.09273 -0.00000 0.00011 -0.00010 0.00001 2.09274 A28 2.12658 -0.00001 -0.00002 0.00006 0.00004 2.12662 A29 2.06254 0.00001 -0.00009 0.00005 -0.00004 2.06250 A30 2.07706 -0.00001 0.00009 -0.00008 0.00000 2.07706 A31 2.13546 0.00002 0.00001 0.00006 0.00007 2.13553 A32 2.06904 -0.00000 -0.00008 0.00001 -0.00007 2.06897 A33 2.06511 0.00000 -0.00003 0.00002 -0.00001 2.06510 A34 2.09006 -0.00001 0.00009 -0.00007 0.00001 2.09008 A35 2.12665 0.00001 -0.00006 0.00006 0.00000 2.12665 A36 2.06771 0.00001 0.00000 0.00006 0.00006 2.06778 A37 2.06749 0.00000 -0.00005 0.00001 -0.00005 2.06744 A38 2.14639 -0.00001 0.00005 -0.00007 -0.00002 2.14637 A39 2.09317 -0.00001 -0.00001 -0.00010 -0.00012 2.09305 A40 2.05404 -0.00000 -0.00003 -0.00001 -0.00004 2.05400 A41 2.09346 0.00001 -0.00001 -0.00003 -0.00004 2.09343 A42 2.13497 -0.00001 0.00004 0.00004 0.00008 2.13505 A43 2.23085 0.00003 -0.00004 0.00011 0.00008 2.23093 A44 2.04191 -0.00001 0.00001 -0.00003 -0.00002 2.04189 A45 2.01041 -0.00002 0.00003 -0.00009 -0.00006 2.01034 A46 1.96623 0.00000 -0.00000 0.00001 0.00000 1.96623 A47 2.19051 0.00002 -0.00003 0.00007 0.00004 2.19055 A48 2.12518 -0.00002 0.00004 -0.00007 -0.00004 2.12515 A49 1.94882 -0.00001 0.00005 -0.00004 0.00001 1.94884 A50 2.09930 -0.00000 -0.00006 0.00001 -0.00005 2.09924 A51 2.23503 0.00001 0.00001 0.00003 0.00004 2.23507 A52 1.99719 -0.00000 -0.00006 0.00002 -0.00004 1.99715 A53 2.09766 -0.00001 0.00003 -0.00005 -0.00001 2.09764 A54 2.18828 0.00001 0.00002 0.00003 0.00006 2.18834 A55 2.12285 0.00000 -0.00001 0.00001 0.00000 2.12285 A56 2.08077 0.00000 0.00000 -0.00001 -0.00000 2.08076 A57 2.07957 -0.00000 0.00001 -0.00001 0.00000 2.07957 A58 2.10557 0.00000 -0.00000 -0.00000 -0.00000 2.10556 A59 2.10827 -0.00000 0.00004 -0.00002 0.00002 2.10828 A60 2.06934 0.00000 -0.00003 0.00002 -0.00001 2.06932 A61 2.08970 0.00001 -0.00002 0.00003 0.00000 2.08970 A62 2.09950 -0.00000 -0.00001 0.00001 -0.00001 2.09949 A63 2.09398 -0.00001 0.00004 -0.00004 0.00000 2.09398 A64 2.09609 -0.00001 0.00004 -0.00004 -0.00000 2.09609 A65 2.09259 0.00000 -0.00002 0.00003 0.00001 2.09260 A66 2.09450 0.00000 -0.00002 0.00001 -0.00000 2.09450 A67 2.08909 0.00000 -0.00003 0.00003 -0.00000 2.08908 A68 2.09360 -0.00000 0.00004 -0.00004 0.00000 2.09360 A69 2.10050 0.00000 -0.00001 0.00001 0.00000 2.10050 A70 2.10635 -0.00000 0.00001 -0.00001 0.00001 2.10636 A71 2.07849 0.00000 0.00002 -0.00001 0.00001 2.07851 A72 2.09834 0.00000 -0.00004 0.00002 -0.00002 2.09832 A73 3.14130 0.00000 -0.00011 0.00011 -0.00000 3.14130 A74 3.14059 0.00005 0.00043 0.00056 0.00099 3.14158 D1 -0.00618 -0.00000 0.00014 -0.00026 -0.00012 -0.00631 D2 3.08194 -0.00000 0.00020 -0.00015 0.00004 3.08198 D3 0.00029 0.00001 -0.00017 0.00036 0.00019 0.00048 D4 3.13328 0.00000 0.00004 0.00012 0.00016 3.13344 D5 -2.88542 0.00000 0.00106 -0.00026 0.00080 -2.88461 D6 -0.78544 -0.00000 0.00125 -0.00044 0.00081 -0.78463 D7 1.28970 -0.00001 0.00120 -0.00046 0.00074 1.29044 D8 0.00218 0.00002 -0.00014 0.00044 0.00030 0.00248 D9 3.13670 -0.00000 0.00004 -0.00008 -0.00004 3.13665 D10 -0.00456 -0.00001 0.00009 -0.00025 -0.00016 -0.00472 D11 3.13831 -0.00001 0.00014 -0.00024 -0.00010 3.13822 D12 -0.00387 0.00001 -0.00006 0.00024 0.00018 -0.00369 D13 -3.11376 0.00001 0.00001 0.00020 0.00021 -3.11355 D14 0.00103 -0.00002 0.00013 -0.00043 -0.00030 0.00073 D15 -3.13362 0.00000 -0.00005 0.00009 0.00004 -3.13358 D16 0.00560 -0.00000 -0.00002 0.00001 -0.00001 0.00559 D17 -3.13721 -0.00000 -0.00007 -0.00000 -0.00007 -3.13728 D18 3.11212 0.00000 -0.00010 0.00006 -0.00004 3.11208 D19 -0.03069 -0.00000 -0.00015 0.00005 -0.00010 -0.03079 D20 1.78339 0.00000 -0.00007 0.00001 -0.00006 1.78333 D21 -0.33293 0.00000 -0.00017 0.00006 -0.00010 -0.33303 D22 -2.40966 0.00000 -0.00007 0.00003 -0.00004 -2.40970 D23 -1.31968 -0.00000 0.00002 -0.00005 -0.00002 -1.31970 D24 2.84719 -0.00000 -0.00008 0.00001 -0.00007 2.84712 D25 0.77045 0.00000 0.00002 -0.00003 -0.00001 0.77044 D26 0.01058 0.00000 -0.00007 0.00008 0.00002 0.01060 D27 -3.07982 -0.00000 -0.00012 -0.00002 -0.00014 -3.07997 D28 -0.01056 0.00000 -0.00006 0.00020 0.00013 -0.01042 D29 -3.14150 0.00000 -0.00003 0.00003 0.00000 -3.14150 D30 1.13941 -0.00001 0.00010 -0.00015 -0.00005 1.13936 D31 -0.97371 -0.00001 -0.00013 0.00010 -0.00003 -0.97374 D32 -3.02327 0.00001 -0.00020 0.00026 0.00006 -3.02321 D33 -3.05212 -0.00001 0.00013 -0.00018 -0.00005 -3.05217 D34 1.11795 -0.00001 -0.00010 0.00006 -0.00003 1.11792 D35 -0.93161 0.00001 -0.00017 0.00023 0.00006 -0.93155 D36 -0.96496 -0.00001 0.00006 -0.00008 -0.00002 -0.96498 D37 -3.07808 -0.00000 -0.00017 0.00017 -0.00000 -3.07808 D38 1.15555 0.00002 -0.00024 0.00033 0.00009 1.15564 D39 -0.04585 0.00001 0.00013 0.00007 0.00020 -0.04565 D40 -3.13088 0.00001 0.00006 0.00004 0.00010 -3.13078 D41 1.99681 0.00000 0.00027 -0.00006 0.00021 1.99702 D42 -1.08822 0.00000 0.00020 -0.00009 0.00011 -1.08811 D43 -2.18343 -0.00001 0.00033 -0.00016 0.00017 -2.18325 D44 1.01473 -0.00001 0.00026 -0.00018 0.00007 1.01480 D45 0.10917 0.00000 -0.00045 -0.00005 -0.00049 0.10868 D46 -3.02554 0.00000 -0.00039 0.00001 -0.00038 -3.02591 D47 -1.93916 -0.00001 -0.00027 -0.00029 -0.00056 -1.93972 D48 1.20932 -0.00001 -0.00021 -0.00023 -0.00045 1.20887 D49 2.24426 -0.00000 -0.00039 -0.00014 -0.00053 2.24372 D50 -0.89045 0.00000 -0.00034 -0.00008 -0.00042 -0.89086 D51 -3.10962 0.00000 -0.00021 0.00009 -0.00011 -3.10973 D52 -0.03013 -0.00000 0.00002 -0.00004 -0.00002 -0.03014 D53 -0.02254 -0.00000 -0.00013 0.00012 -0.00001 -0.02255 D54 3.05696 -0.00000 0.00009 -0.00001 0.00008 3.05704 D55 0.05742 -0.00000 0.00042 -0.00024 0.00019 0.05761 D56 -3.12484 -0.00000 0.00039 -0.00016 0.00023 -3.12461 D57 -3.02855 0.00000 0.00035 -0.00026 0.00009 -3.02846 D58 0.07238 -0.00000 0.00032 -0.00019 0.00013 0.07251 D59 3.14061 -0.00000 0.00006 -0.00024 -0.00018 3.14043 D60 -0.05716 0.00000 -0.00015 0.00006 -0.00009 -0.05725 D61 0.05873 -0.00000 -0.00016 -0.00012 -0.00028 0.05845 D62 -3.13904 0.00000 -0.00037 0.00018 -0.00018 -3.13922 D63 -3.11002 0.00000 0.00005 0.00012 0.00017 -3.10985 D64 0.09043 0.00000 0.00008 0.00015 0.00022 0.09066 D65 0.08853 -0.00000 0.00026 -0.00019 0.00007 0.08860 D66 -2.99420 -0.00000 0.00029 -0.00016 0.00013 -2.99407 D67 -0.03876 0.00000 -0.00008 0.00013 0.00004 -0.03872 D68 3.04113 0.00000 -0.00012 0.00010 -0.00001 3.04112 D69 3.05870 -0.00000 -0.00024 0.00014 -0.00010 3.05859 D70 -0.04134 0.00000 -0.00021 0.00006 -0.00015 -0.04149 D71 0.07750 0.00000 -0.00009 0.00012 0.00003 0.07753 D72 -3.12213 0.00001 -0.00003 0.00024 0.00021 -3.12192 D73 -3.07087 0.00000 -0.00015 0.00006 -0.00009 -3.07096 D74 0.01269 0.00001 -0.00009 0.00018 0.00009 0.01278 D75 0.00574 -0.00001 0.00017 -0.00040 -0.00023 0.00551 D76 3.13604 -0.00000 0.00014 -0.00022 -0.00009 3.13595 D77 -3.12642 -0.00000 -0.00006 -0.00014 -0.00019 -3.12661 D78 0.00388 -0.00000 -0.00009 0.00004 -0.00005 0.00383 D79 -3.06504 -0.00001 -0.00096 -0.00031 -0.00126 -3.06630 D80 0.07619 -0.00001 -0.00095 -0.00027 -0.00123 0.07497 D81 0.08845 -0.00001 -0.00092 -0.00049 -0.00141 0.08704 D82 -3.05351 -0.00001 -0.00092 -0.00046 -0.00138 -3.05488 D83 -3.13883 -0.00000 -0.00002 0.00001 -0.00001 -3.13884 D84 0.00928 -0.00000 -0.00010 -0.00002 -0.00012 0.00916 D85 0.00313 -0.00000 -0.00002 -0.00002 -0.00005 0.00308 D86 -3.13195 -0.00000 -0.00010 -0.00005 -0.00015 -3.13210 D87 3.13913 0.00000 0.00002 -0.00001 0.00001 3.13914 D88 -0.00120 -0.00000 0.00003 -0.00002 0.00001 -0.00119 D89 -0.00281 0.00000 0.00002 0.00002 0.00004 -0.00277 D90 3.14004 0.00000 0.00003 0.00001 0.00004 3.14008 D91 -0.00117 0.00000 0.00002 0.00001 0.00003 -0.00114 D92 -3.14058 -0.00000 -0.00002 0.00000 -0.00002 -3.14061 D93 3.13404 0.00000 0.00009 0.00004 0.00014 3.13418 D94 -0.00537 0.00000 0.00005 0.00003 0.00008 -0.00529 D95 -0.00113 -0.00000 -0.00001 -0.00001 -0.00001 -0.00114 D96 3.14134 -0.00000 -0.00003 -0.00003 -0.00006 3.14129 D97 3.13829 0.00000 0.00003 0.00001 0.00004 3.13833 D98 -0.00242 -0.00000 0.00001 -0.00001 -0.00000 -0.00243 D99 0.00144 0.00000 0.00000 0.00000 0.00001 0.00144 D100 -3.14096 0.00000 0.00001 -0.00001 0.00000 -3.14096 D101 -3.14104 0.00000 0.00002 0.00003 0.00005 -3.14099 D102 -0.00025 0.00000 0.00003 0.00001 0.00005 -0.00021 D103 0.00056 -0.00000 -0.00001 -0.00001 -0.00002 0.00053 D104 3.14087 -0.00000 -0.00002 -0.00000 -0.00002 3.14085 D105 -3.14023 0.00000 -0.00002 0.00000 -0.00002 -3.14024 D106 0.00009 0.00000 -0.00003 0.00001 -0.00002 0.00007 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.006665 0.000006 NO RMS Displacement 0.001139 0.000004 NO Predicted change in Energy=-1.089790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.182375 5.350599 7.721059 2 9 0 -0.342820 7.430641 1.444696 3 9 0 2.948203 10.164731 4.810662 4 8 0 2.711281 5.928093 5.037282 5 1 0 1.763692 5.742595 4.986694 6 7 0 5.184119 6.074007 1.638269 7 7 0 4.921451 8.139548 2.525447 8 7 0 4.749065 7.189171 3.471988 9 7 0 1.875686 7.722854 8.748421 10 7 0 -0.088967 9.153291 15.954602 11 6 0 5.179761 7.420158 1.448325 12 6 0 4.905091 5.967936 2.924490 13 6 0 4.407662 7.543662 4.826909 14 6 0 2.904946 7.320418 5.132218 15 6 0 2.009571 8.105164 4.114686 16 6 0 1.193621 7.405481 3.219774 17 6 0 0.436947 8.118326 2.300788 18 6 0 0.415761 9.515327 2.288700 19 6 0 1.254202 10.194313 3.151700 20 6 0 2.045815 9.497766 4.022979 21 6 0 2.552529 7.841314 6.469536 22 6 0 2.195222 7.119375 7.593795 23 6 0 1.752239 5.498985 9.346042 24 6 0 1.634662 6.843236 9.729901 25 6 0 1.267605 7.316564 11.073993 26 6 0 1.095990 6.428322 12.144763 27 6 0 0.746878 6.896388 13.401876 28 6 0 0.564744 8.271150 13.605907 29 6 0 0.736575 9.168764 12.542295 30 6 0 1.085172 8.690179 11.289926 31 6 0 0.204204 8.757858 14.901234 32 1 0 5.378589 7.884904 0.491978 33 1 0 4.807970 5.055775 3.494992 34 1 0 1.172262 6.322962 3.179340 35 1 0 -0.300582 10.018123 1.639547 36 1 0 2.565808 8.918751 6.597597 37 1 0 1.595117 4.616521 9.951329 38 1 0 1.238956 5.361680 12.009813 39 1 0 0.616464 6.204300 14.226457 40 1 0 0.595636 10.232073 12.702895 41 1 0 1.219534 9.376395 10.461428 42 1 0 4.665317 8.591188 4.967792 43 1 0 4.986650 6.927109 5.518875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077847 0.000000 3 F 5.677391 5.443878 0.000000 4 O 2.795693 4.948925 4.249304 0.000000 5 H 2.793870 4.453385 4.581412 0.966899 0.000000 6 N 6.821593 5.694294 5.638920 4.205890 4.798032 7 N 6.501935 5.420619 3.635558 4.010573 4.666322 8 N 5.293662 5.485937 3.726810 2.862347 3.646830 9 N 2.603291 7.638819 4.755944 4.206178 4.252594 10 N 9.349368 14.614012 11.594602 11.723103 11.634440 11 C 7.253591 5.522592 4.880353 4.604374 5.196518 12 C 5.549898 5.645340 5.000015 3.046027 3.764552 13 C 4.258818 5.832599 3.000048 2.352026 3.203116 14 C 3.332325 4.915074 2.862759 1.408931 1.952732 15 C 4.541301 3.621819 2.367958 2.466418 2.530333 16 C 5.045963 2.347804 3.636337 2.790932 2.492424 17 C 6.331364 1.346789 4.098005 4.178291 3.823407 18 C 7.069399 2.373543 3.632530 5.068763 4.830071 19 C 6.723252 3.619699 2.371217 4.886628 4.841960 20 C 5.558187 4.077515 1.370982 3.770175 3.887113 21 C 2.811936 5.813838 2.882133 2.395197 2.688067 22 C 1.773396 6.659577 4.193686 2.867268 2.979717 23 C 1.687485 8.399514 6.615829 4.435009 4.366164 24 C 2.561914 8.538155 6.079196 4.900741 4.870941 25 C 3.992992 9.763700 7.082780 6.360340 6.307034 26 C 4.680905 10.842797 8.436852 7.305866 7.221772 27 C 6.059852 12.018612 9.451818 8.646555 8.554557 28 C 6.765928 12.223960 9.307140 9.138866 9.062113 29 C 6.317677 11.284630 8.103172 8.409913 8.359468 30 C 5.009337 10.027669 6.901162 7.026300 6.991378 31 C 8.190085 13.532892 10.551231 10.563643 10.479595 32 H 8.300488 5.817951 5.454854 5.621693 6.153003 33 H 4.984006 6.031114 5.593850 2.745124 3.458978 34 H 4.753213 2.555663 4.535898 2.444678 1.988252 35 H 8.058265 2.595152 4.542254 6.110995 5.809023 36 H 3.760438 6.101391 2.211748 3.376355 3.650529 37 H 2.420299 9.167207 7.683745 5.207101 5.093532 38 H 4.391306 10.881374 8.821485 7.148758 7.052988 39 H 6.745449 12.876240 10.477557 9.428970 9.322152 40 H 7.152987 11.639406 8.235681 9.042224 9.003306 41 H 4.964244 9.355660 5.961621 6.598292 6.593430 42 H 4.924114 6.232215 2.334354 3.303810 4.066235 43 H 3.898584 6.727237 3.890890 2.531258 3.474730 6 7 8 9 10 6 N 0.000000 7 N 2.263302 0.000000 8 N 2.189838 1.352357 0.000000 9 N 8.013656 6.940873 6.031739 0.000000 10 N 15.564216 14.369209 13.530705 7.604936 0.000000 11 C 1.359492 1.320772 2.081841 8.018724 15.530464 12 C 1.320406 2.208031 1.347410 6.795234 14.313313 13 C 3.595859 2.432239 1.441538 4.671324 12.109340 14 C 4.353832 3.395956 2.484827 3.781303 11.377475 15 C 4.509545 3.317515 2.959211 4.651406 12.070047 16 C 4.494224 3.862338 3.570935 5.579595 12.918039 17 C 5.210933 4.490178 4.563924 6.618031 13.703078 18 C 5.916331 4.716996 5.058526 6.860928 13.680010 19 C 5.891659 4.250055 4.620338 6.149605 12.915190 20 C 5.220912 3.515201 3.597327 5.050649 12.125988 21 C 5.778390 4.610485 3.772977 2.380223 9.933038 22 C 6.744968 5.844760 4.849359 1.341436 8.902664 23 C 8.456845 7.971009 6.807511 2.306075 7.772841 24 C 8.869322 8.024186 6.998618 1.339822 6.859603 25 C 10.291546 9.333034 8.362253 2.437851 5.388339 26 C 11.279395 10.492553 9.441444 3.717375 4.831610 27 C 12.599519 11.716195 10.710085 4.859208 3.508369 28 C 13.015008 11.906922 11.017057 5.061064 2.592658 29 C 12.176041 10.904573 10.113820 4.216837 3.510783 30 C 10.807414 9.583126 8.763406 2.831939 4.832420 31 C 14.419045 13.258764 12.399364 6.459272 1.162712 32 H 2.152010 2.099718 3.124229 8.970253 16.449794 33 H 2.150745 3.234586 2.134333 6.581042 14.000411 34 H 4.304867 4.217105 3.691813 5.785254 13.145675 35 H 6.755590 5.619919 6.071222 7.780777 14.342716 36 H 6.288327 4.768503 4.186585 2.555871 9.729151 37 H 9.171269 8.866789 7.651653 3.342905 7.710882 38 H 11.119382 10.546587 9.410369 4.076425 5.630369 39 H 13.391898 12.617120 11.563173 5.822416 3.490081 40 H 12.679497 11.254856 10.569762 4.855160 3.493716 41 H 10.221147 8.843855 8.129810 2.469641 5.651275 42 H 4.206076 2.496924 2.051851 4.777991 11.984539 43 H 3.978176 3.230305 2.077227 4.554258 11.816182 11 12 13 14 15 11 C 0.000000 12 C 2.088888 0.000000 13 C 3.467884 2.519831 0.000000 14 C 4.330797 3.271674 1.549583 0.000000 15 C 4.198669 3.790560 2.563861 1.566171 0.000000 16 C 4.362058 3.991082 3.596114 2.567744 1.398642 17 C 4.869129 4.997749 4.741108 3.839879 2.400739 18 C 5.271779 5.756934 5.124962 4.370270 2.804107 19 C 5.099749 5.589533 4.447087 3.860917 2.421254 20 C 4.557073 4.673525 3.169092 2.590244 1.396089 21 C 5.682630 4.648812 2.495664 1.477820 2.430995 22 C 6.838475 5.520110 3.567992 2.569725 3.620834 23 C 8.821153 7.169151 5.626236 4.733145 5.850254 24 C 9.026908 7.601018 5.676218 4.793747 5.767465 25 C 10.390821 9.025769 6.995540 6.163245 7.043035 26 C 11.492376 9.986723 8.109386 7.296844 8.254002 27 C 12.759787 11.310543 9.346142 8.557120 9.450261 28 C 13.031860 11.757384 9.610830 8.842163 9.601997 29 C 12.077901 10.960110 8.697415 7.938984 8.589316 30 C 10.734790 9.590772 7.356903 6.565454 7.258155 31 C 14.405776 13.165273 10.983413 10.236890 10.956047 32 H 1.081722 3.133063 4.455421 5.288609 4.952052 33 H 3.149187 1.080251 2.850234 3.380920 4.184953 34 H 4.501144 3.758325 3.830458 2.794789 2.179955 35 H 6.067961 6.719682 6.200790 5.454518 3.888770 36 H 5.966032 5.260349 2.901488 2.194771 2.671361 37 H 9.644228 7.884080 6.537450 5.678956 6.812401 38 H 11.459158 9.815864 8.148365 7.342580 8.393663 39 H 13.622872 12.090601 10.223432 9.443942 10.382771 40 H 12.473428 11.505281 9.153701 8.433611 8.959927 41 H 10.037245 9.055737 6.728364 5.955513 6.520837 42 H 3.744677 3.333770 1.087908 2.177338 2.831429 43 H 4.104847 2.767219 1.092786 2.153529 3.496077 16 17 18 19 20 16 C 0.000000 17 C 1.387530 0.000000 18 C 2.433807 1.397214 0.000000 19 C 2.790321 2.387818 1.381583 0.000000 20 C 2.397714 2.730797 2.380148 1.367829 0.000000 21 C 3.549301 4.683042 4.984725 4.269695 2.997705 22 C 4.496345 5.666158 6.086961 5.483883 4.292993 23 C 6.440337 7.630632 8.229414 7.788711 6.664191 24 C 6.549228 7.632305 7.999828 7.392374 6.307498 25 C 7.855071 8.848838 9.096239 8.428781 7.421593 26 C 8.978853 10.009709 10.350569 9.751046 8.734244 27 C 10.204605 11.172437 11.422397 10.779601 9.819273 28 C 10.441103 11.306874 11.386367 10.651965 9.773979 29 C 9.498814 10.299595 10.264465 9.460601 8.625607 30 C 8.172488 9.030603 9.063721 8.277784 7.374520 31 C 11.801033 12.618811 12.637030 11.883495 11.057822 32 H 5.018433 5.267458 5.524143 5.423842 5.116315 33 H 4.319766 5.469112 6.374499 6.257131 5.257333 34 H 1.083484 2.129759 3.399518 3.872316 3.399147 35 H 3.399361 2.142526 1.089657 2.176006 3.384834 36 H 3.947477 4.861614 4.852339 3.901484 2.689667 37 H 7.297489 8.493220 9.170882 8.801304 7.692530 38 H 9.024631 10.124597 10.603323 10.090626 9.030379 39 H 11.087065 12.079623 12.390045 11.788857 10.816696 40 H 9.913466 10.615881 10.440380 9.573947 8.830808 41 H 7.505114 8.294047 8.213333 7.355428 6.492388 42 H 4.063759 5.021516 5.107865 4.183767 2.928540 43 H 4.461140 5.698673 6.166516 5.496299 4.182641 21 22 23 24 25 21 C 0.000000 22 C 1.383048 0.000000 23 C 3.794898 2.427400 0.000000 24 C 3.531093 2.225630 1.402919 0.000000 25 C 4.809097 3.607095 2.554266 1.471514 0.000000 26 C 6.027126 4.732565 3.021120 2.508760 1.401775 27 C 7.225690 5.990095 4.406050 3.778146 2.422137 28 C 7.420501 6.334867 5.219339 4.266976 2.795682 29 C 6.475972 5.551153 4.971407 3.758218 2.422509 30 C 5.109781 4.166655 3.795706 2.479277 1.402401 31 C 8.800467 7.749029 6.623959 5.696901 4.225628 32 H 6.612089 7.820209 9.860907 10.022040 11.366717 33 H 4.657699 5.280633 6.615793 7.220733 8.665253 34 H 3.877618 4.600884 6.248482 6.587439 7.957505 35 H 6.017270 7.077064 9.166610 8.903870 9.938128 36 H 1.085102 2.089855 4.462134 3.871191 4.928534 37 H 4.841365 3.490326 1.081574 2.238047 2.942426 38 H 6.210372 4.848211 2.716245 2.747652 2.167522 39 H 8.160758 6.879102 5.060228 4.654458 3.405752 40 H 6.957005 6.192775 5.916783 4.626282 3.406620 41 H 4.479794 3.777489 4.069665 2.669149 2.149523 42 H 2.698411 3.894033 6.100559 5.909136 7.103154 43 H 2.768478 3.483436 5.210389 5.382898 6.696439 26 27 28 29 30 26 C 0.000000 27 C 1.386110 0.000000 28 C 2.411053 1.401703 0.000000 29 C 2.792352 2.429543 1.402322 0.000000 30 C 2.418028 2.791499 2.410436 1.385277 0.000000 31 C 3.717547 2.451049 1.429946 2.452928 3.717827 32 H 12.499987 13.751196 13.974886 12.977163 11.648072 33 H 9.512162 10.864009 11.426907 10.739955 9.371719 34 H 8.966366 10.247440 10.624398 9.795578 8.449432 35 H 11.189130 12.214532 12.124128 10.984854 9.839388 36 H 6.255689 7.327801 7.317107 6.224792 4.925695 37 H 2.888408 4.221798 5.270097 5.307835 4.318168 38 H 1.084609 2.129627 3.386310 3.876831 3.408929 39 H 2.147925 1.084401 2.158617 3.411579 3.875887 40 H 3.876904 3.411487 2.159075 1.084566 2.147921 41 H 3.397059 3.875574 3.396773 2.146245 1.084137 42 H 8.302228 9.453058 9.567349 8.552293 7.266128 43 H 7.699896 8.950884 9.314493 8.509793 7.185747 31 32 33 34 35 31 C 0.000000 32 H 15.335025 0.000000 33 H 12.845328 4.165053 0.000000 34 H 12.011189 5.230179 3.863130 0.000000 35 H 13.330995 6.174182 7.359679 4.265494 0.000000 36 H 8.634434 6.801409 5.438385 4.512712 5.831558 37 H 6.602035 10.699361 7.224933 6.996470 10.092408 38 H 4.578762 12.496549 9.237619 8.882892 11.471488 39 H 2.673190 14.633461 11.578090 11.061726 13.183949 40 H 2.675673 13.322626 11.372040 10.310759 11.101651 41 H 4.596233 10.904689 8.948512 7.896486 8.974862 42 H 10.890482 4.586993 3.832575 4.532642 6.146016 43 H 10.688877 5.132318 2.762231 4.515304 7.249715 36 37 38 39 40 36 H 0.000000 37 H 5.540662 0.000000 38 H 6.611003 2.217987 0.000000 39 H 8.328726 4.664281 2.451737 0.000000 40 H 6.548363 6.332812 4.961346 4.306348 0.000000 41 H 4.117169 4.801840 4.303000 4.959972 2.479034 42 H 2.677966 7.075292 8.471112 10.383319 8.893067 43 H 3.315230 6.040527 7.656895 9.769491 9.045105 41 42 43 41 H 0.000000 42 H 6.532229 0.000000 43 H 6.679745 1.782163 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150208 0.0583448 0.0551927 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4210493164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.001107 -0.000734 0.000483 Rot= 1.000000 0.000013 -0.000005 -0.000044 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1320. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2623 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1320. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 897 532. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297093 A.U. after 8 cycles NFock= 8 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 0.000011625 0.000015685 -0.000018373 2 9 -0.000006696 0.000005728 0.000000411 3 9 -0.000010770 -0.000010971 -0.000006158 4 8 0.000041496 0.000055200 -0.000012589 5 1 -0.000035694 -0.000006823 0.000010234 6 7 -0.000011701 0.000004174 -0.000006673 7 7 -0.000013602 0.000019115 0.000015283 8 7 0.000004016 0.000012208 -0.000022424 9 7 -0.000012171 0.000003298 0.000009597 10 7 -0.000000861 -0.000005552 -0.000018544 11 6 0.000006089 -0.000034936 0.000024030 12 6 0.000008387 0.000005489 0.000001747 13 6 -0.000003737 0.000018096 -0.000010790 14 6 0.000016618 -0.000104639 0.000037614 15 6 -0.000025611 0.000069647 -0.000017997 16 6 -0.000011797 -0.000026548 0.000002495 17 6 0.000015492 0.000016360 0.000013321 18 6 0.000001007 -0.000014248 -0.000000951 19 6 -0.000023284 -0.000007699 -0.000028616 20 6 0.000030909 -0.000013983 0.000039198 21 6 0.000004999 0.000022942 -0.000027542 22 6 -0.000009441 -0.000024252 0.000004644 23 6 -0.000004122 -0.000003253 0.000023333 24 6 0.000002904 0.000002334 -0.000012161 25 6 0.000007652 -0.000001331 -0.000005571 26 6 -0.000007719 0.000013663 0.000010730 27 6 0.000005901 0.000002973 -0.000020357 28 6 -0.000004116 0.000002926 -0.000007852 29 6 0.000002158 -0.000018141 0.000000873 30 6 0.000006360 0.000003037 0.000003724 31 6 0.000009761 0.000008806 0.000032798 32 1 -0.000001847 0.000000846 -0.000000902 33 1 -0.000001661 -0.000009780 -0.000007655 34 1 -0.000000606 -0.000000141 -0.000013533 35 1 -0.000000575 0.000007525 0.000001437 36 1 0.000005421 0.000002372 0.000003764 37 1 0.000003559 -0.000003245 0.000000770 38 1 -0.000000907 -0.000007130 -0.000002379 39 1 0.000000703 -0.000002738 0.000006347 40 1 0.000000286 0.000005213 0.000003153 41 1 0.000001661 0.000000246 -0.000001762 42 1 -0.000004264 0.000007403 -0.000001290 43 1 0.000004176 -0.000009877 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104639 RMS 0.000018177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048501 RMS 0.000008440 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= -9.56D-08 DEPred=-1.09D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 3.55D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00186 0.00255 0.00874 0.01137 0.01181 Eigenvalues --- 0.01318 0.01474 0.01555 0.01705 0.01739 Eigenvalues --- 0.01785 0.01819 0.01990 0.02024 0.02060 Eigenvalues --- 0.02063 0.02073 0.02127 0.02134 0.02169 Eigenvalues --- 0.02172 0.02177 0.02198 0.02206 0.02225 Eigenvalues --- 0.02253 0.02283 0.02320 0.02358 0.02376 Eigenvalues --- 0.02489 0.02503 0.02535 0.03334 0.04432 Eigenvalues --- 0.05503 0.06097 0.06729 0.06960 0.07493 Eigenvalues --- 0.07815 0.08389 0.09446 0.12416 0.13195 Eigenvalues --- 0.15750 0.15880 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16008 0.16058 0.16185 Eigenvalues --- 0.16417 0.17597 0.20281 0.22035 0.22181 Eigenvalues --- 0.22889 0.23103 0.23556 0.23648 0.23744 Eigenvalues --- 0.23843 0.24110 0.24412 0.24906 0.24984 Eigenvalues --- 0.25015 0.25135 0.25208 0.25834 0.25891 Eigenvalues --- 0.27319 0.27934 0.31231 0.32588 0.34214 Eigenvalues --- 0.34361 0.34936 0.35063 0.35114 0.35313 Eigenvalues --- 0.35362 0.35441 0.35469 0.35517 0.35659 Eigenvalues --- 0.35790 0.35895 0.36058 0.36586 0.37883 Eigenvalues --- 0.39930 0.41021 0.41626 0.41721 0.42359 Eigenvalues --- 0.43596 0.44276 0.44412 0.45428 0.45710 Eigenvalues --- 0.46544 0.46624 0.46815 0.47046 0.48586 Eigenvalues --- 0.49247 0.49530 0.51577 0.51991 0.52157 Eigenvalues --- 0.53716 0.54008 0.54733 0.55600 0.56911 Eigenvalues --- 0.60299 0.67985 1.26496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.42499644D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51630 -0.14577 -0.26194 -0.15178 -0.01494 RFO-DIIS coefs: 0.05186 0.00258 -0.00391 0.00761 Iteration 1 RMS(Cart)= 0.00143583 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000117 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 3.35123 -0.00001 -0.00014 0.00003 -0.00010 3.35113 R2 3.18888 0.00002 -0.00015 0.00012 -0.00003 3.18885 R3 2.54506 0.00000 0.00007 -0.00004 0.00003 2.54509 R4 2.59078 -0.00002 0.00001 -0.00006 -0.00005 2.59073 R5 1.82717 0.00004 -0.00004 0.00006 0.00002 1.82720 R6 2.66249 -0.00005 -0.00009 -0.00001 -0.00010 2.66239 R7 2.56907 -0.00002 0.00001 -0.00002 -0.00001 2.56906 R8 2.49521 -0.00001 0.00010 -0.00006 0.00003 2.49524 R9 2.55559 -0.00002 0.00003 -0.00004 -0.00001 2.55558 R10 2.49590 0.00001 0.00001 0.00000 0.00001 2.49590 R11 2.54624 0.00001 -0.00008 0.00005 -0.00003 2.54621 R12 2.72411 -0.00001 0.00008 -0.00005 0.00003 2.72414 R13 2.53495 0.00000 0.00003 -0.00002 0.00001 2.53495 R14 2.53190 -0.00001 -0.00001 0.00001 -0.00000 2.53190 R15 2.19721 -0.00002 0.00000 -0.00001 -0.00001 2.19720 R16 2.04416 0.00000 0.00002 -0.00001 0.00001 2.04417 R17 2.04138 0.00000 0.00001 0.00001 0.00001 2.04139 R18 2.92829 -0.00000 0.00002 -0.00003 -0.00001 2.92827 R19 2.05585 0.00001 0.00000 0.00001 0.00002 2.05587 R20 2.06507 0.00001 0.00001 0.00001 0.00002 2.06508 R21 2.95963 0.00003 -0.00009 0.00014 0.00005 2.95968 R22 2.79267 -0.00001 -0.00007 0.00001 -0.00006 2.79261 R23 2.64305 0.00002 -0.00000 0.00003 0.00003 2.64308 R24 2.63823 -0.00002 0.00001 -0.00002 -0.00001 2.63821 R25 2.62205 -0.00000 -0.00001 0.00000 -0.00001 2.62205 R26 2.04749 0.00000 0.00001 0.00000 0.00001 2.04750 R27 2.64035 -0.00002 -0.00006 0.00001 -0.00004 2.64031 R28 2.61081 -0.00002 0.00009 -0.00009 0.00001 2.61082 R29 2.05915 0.00000 0.00001 -0.00000 0.00001 2.05916 R30 2.58482 0.00002 0.00007 -0.00001 0.00006 2.58488 R31 2.61358 0.00001 -0.00001 0.00003 0.00002 2.61360 R32 2.05054 0.00000 0.00002 -0.00000 0.00001 2.05056 R33 2.65113 0.00000 0.00008 -0.00004 0.00004 2.65117 R34 2.04388 0.00000 0.00001 0.00000 0.00001 2.04389 R35 2.78076 -0.00000 -0.00004 0.00001 -0.00003 2.78073 R36 2.64897 -0.00000 -0.00001 0.00000 -0.00001 2.64896 R37 2.65015 0.00000 -0.00004 0.00002 -0.00002 2.65013 R38 2.61937 -0.00001 0.00004 -0.00004 0.00001 2.61938 R39 2.04961 0.00001 -0.00001 0.00002 0.00001 2.04962 R40 2.64883 -0.00000 -0.00003 0.00001 -0.00002 2.64881 R41 2.04922 0.00001 -0.00001 0.00002 0.00001 2.04923 R42 2.65000 -0.00001 -0.00001 -0.00001 -0.00002 2.64999 R43 2.70221 0.00001 0.00003 0.00001 0.00003 2.70224 R44 2.61779 0.00000 0.00004 -0.00002 0.00002 2.61782 R45 2.04953 0.00001 -0.00001 0.00002 0.00000 2.04954 R46 2.04872 0.00000 0.00001 -0.00000 0.00001 2.04873 A1 1.55404 0.00000 0.00003 -0.00001 0.00002 1.55406 A2 1.90479 -0.00000 0.00002 -0.00001 0.00000 1.90480 A3 1.78745 -0.00001 0.00006 -0.00007 -0.00001 1.78744 A4 1.78540 -0.00002 0.00010 -0.00012 -0.00002 1.78538 A5 1.91536 0.00001 -0.00003 0.00006 0.00003 1.91539 A6 2.11208 -0.00001 0.00010 -0.00007 0.00003 2.11211 A7 2.25522 -0.00001 -0.00007 0.00001 -0.00006 2.25516 A8 1.95846 -0.00000 -0.00000 0.00000 -0.00000 1.95846 A9 2.01088 0.00002 -0.00011 0.00013 0.00002 2.01089 A10 2.15119 -0.00001 0.00003 -0.00005 -0.00002 2.15117 A11 2.12109 -0.00001 0.00008 -0.00007 0.00000 2.12110 A12 1.92567 -0.00000 -0.00002 0.00000 -0.00001 1.92566 A13 2.21590 -0.00001 0.00006 -0.00007 -0.00001 2.21589 A14 2.14162 0.00001 -0.00004 0.00007 0.00002 2.14164 A15 1.95998 -0.00000 0.00001 -0.00003 -0.00002 1.95996 A16 1.87802 0.00000 -0.00005 0.00005 -0.00001 1.87801 A17 1.90810 -0.00000 -0.00003 -0.00003 -0.00006 1.90804 A18 1.92077 -0.00000 0.00008 -0.00003 0.00004 1.92082 A19 1.88363 0.00000 0.00004 -0.00001 0.00004 1.88367 A20 1.91323 0.00000 -0.00005 0.00005 0.00000 1.91323 A21 1.83630 0.00000 0.00002 0.00005 0.00007 1.83636 A22 1.95282 0.00001 0.00001 0.00003 0.00004 1.95286 A23 1.95683 0.00001 -0.00005 0.00013 0.00009 1.95692 A24 1.93287 -0.00000 0.00005 -0.00010 -0.00005 1.93282 A25 1.93775 0.00000 0.00001 0.00000 0.00001 1.93776 A26 1.84937 -0.00002 -0.00004 -0.00012 -0.00016 1.84921 A27 2.09274 0.00001 -0.00000 0.00002 0.00002 2.09276 A28 2.12662 -0.00002 0.00009 -0.00010 -0.00001 2.12661 A29 2.06250 0.00001 -0.00008 0.00007 -0.00001 2.06249 A30 2.07706 -0.00001 0.00002 -0.00003 -0.00002 2.07705 A31 2.13553 0.00002 0.00006 0.00004 0.00010 2.13563 A32 2.06897 -0.00000 -0.00007 -0.00002 -0.00009 2.06889 A33 2.06510 0.00000 -0.00002 0.00002 -0.00001 2.06510 A34 2.09008 -0.00001 0.00003 -0.00004 -0.00001 2.09007 A35 2.12665 0.00001 -0.00001 0.00002 0.00001 2.12667 A36 2.06778 -0.00000 0.00011 -0.00009 0.00003 2.06780 A37 2.06744 0.00001 -0.00009 0.00009 -0.00000 2.06744 A38 2.14637 -0.00001 -0.00002 -0.00000 -0.00003 2.14634 A39 2.09305 0.00001 -0.00022 0.00017 -0.00004 2.09301 A40 2.05400 -0.00000 -0.00007 0.00005 -0.00002 2.05398 A41 2.09343 0.00001 -0.00008 0.00008 0.00000 2.09343 A42 2.13505 -0.00001 0.00016 -0.00014 0.00001 2.13506 A43 2.23093 -0.00000 -0.00001 0.00005 0.00004 2.23096 A44 2.04189 0.00000 0.00002 -0.00001 0.00001 2.04191 A45 2.01034 -0.00000 -0.00001 -0.00004 -0.00005 2.01029 A46 1.96623 0.00000 0.00002 0.00000 0.00002 1.96625 A47 2.19055 0.00000 -0.00002 0.00003 0.00002 2.19057 A48 2.12515 -0.00000 0.00001 -0.00004 -0.00003 2.12512 A49 1.94884 -0.00001 0.00003 -0.00004 -0.00001 1.94883 A50 2.09924 0.00000 -0.00008 0.00003 -0.00005 2.09919 A51 2.23507 0.00001 0.00005 0.00001 0.00006 2.23513 A52 1.99715 0.00001 -0.00007 0.00004 -0.00003 1.99712 A53 2.09764 -0.00001 0.00001 -0.00004 -0.00004 2.09761 A54 2.18834 0.00000 0.00006 0.00000 0.00006 2.18840 A55 2.12285 0.00000 0.00000 0.00001 0.00001 2.12286 A56 2.08076 0.00000 -0.00001 0.00001 0.00000 2.08076 A57 2.07957 -0.00000 0.00001 -0.00002 -0.00001 2.07956 A58 2.10556 0.00000 -0.00001 0.00001 0.00000 2.10557 A59 2.10828 -0.00000 0.00003 -0.00002 0.00001 2.10829 A60 2.06932 -0.00000 -0.00002 0.00000 -0.00001 2.06931 A61 2.08970 0.00000 -0.00000 0.00001 0.00001 2.08971 A62 2.09949 -0.00000 -0.00001 0.00000 -0.00000 2.09949 A63 2.09398 -0.00000 0.00001 -0.00002 -0.00001 2.09398 A64 2.09609 -0.00001 0.00001 -0.00002 -0.00001 2.09608 A65 2.09260 0.00000 -0.00000 0.00001 0.00001 2.09261 A66 2.09450 0.00000 -0.00001 0.00001 0.00000 2.09450 A67 2.08908 0.00000 -0.00002 0.00002 0.00000 2.08909 A68 2.09360 -0.00000 0.00001 -0.00002 -0.00001 2.09359 A69 2.10050 -0.00000 0.00000 -0.00000 0.00000 2.10050 A70 2.10636 -0.00000 0.00001 -0.00000 0.00000 2.10636 A71 2.07851 -0.00000 0.00002 -0.00001 0.00001 2.07852 A72 2.09832 0.00000 -0.00003 0.00002 -0.00002 2.09830 A73 3.14130 0.00000 -0.00000 0.00003 0.00003 3.14133 A74 3.14158 -0.00001 0.00012 -0.00025 -0.00013 3.14145 D1 -0.00631 0.00000 0.00013 -0.00007 0.00006 -0.00625 D2 3.08198 0.00000 0.00027 -0.00009 0.00018 3.08217 D3 0.00048 -0.00000 -0.00007 0.00006 -0.00000 0.00047 D4 3.13344 0.00000 0.00010 0.00004 0.00014 3.13358 D5 -2.88461 -0.00000 0.00081 -0.00033 0.00048 -2.88413 D6 -0.78463 -0.00000 0.00089 -0.00040 0.00049 -0.78414 D7 1.29044 -0.00001 0.00082 -0.00044 0.00037 1.29081 D8 0.00248 -0.00001 0.00007 -0.00018 -0.00011 0.00236 D9 3.13665 -0.00000 -0.00002 -0.00000 -0.00002 3.13663 D10 -0.00472 0.00000 -0.00005 0.00013 0.00008 -0.00464 D11 3.13822 0.00000 0.00001 -0.00001 0.00000 3.13822 D12 -0.00369 -0.00000 0.00002 -0.00006 -0.00004 -0.00373 D13 -3.11355 -0.00000 0.00009 -0.00004 0.00005 -3.11350 D14 0.00073 0.00001 -0.00006 0.00015 0.00010 0.00083 D15 -3.13358 -0.00000 0.00003 -0.00002 0.00001 -3.13358 D16 0.00559 -0.00000 0.00002 -0.00005 -0.00003 0.00556 D17 -3.13728 0.00000 -0.00004 0.00008 0.00004 -3.13724 D18 3.11208 -0.00000 -0.00005 -0.00007 -0.00012 3.11196 D19 -0.03079 0.00000 -0.00010 0.00006 -0.00004 -0.03084 D20 1.78333 -0.00000 -0.00010 0.00002 -0.00008 1.78325 D21 -0.33303 0.00000 -0.00016 0.00005 -0.00012 -0.33315 D22 -2.40970 -0.00000 -0.00006 -0.00003 -0.00008 -2.40979 D23 -1.31970 -0.00000 -0.00002 0.00004 0.00002 -1.31969 D24 2.84712 0.00000 -0.00009 0.00007 -0.00002 2.84710 D25 0.77044 -0.00000 0.00002 -0.00001 0.00001 0.77046 D26 0.01060 -0.00000 -0.00016 0.00006 -0.00010 0.01050 D27 -3.07997 -0.00000 -0.00029 0.00007 -0.00022 -3.08019 D28 -0.01042 0.00000 0.00011 -0.00001 0.00010 -0.01032 D29 -3.14150 0.00000 0.00004 -0.00002 0.00003 -3.14147 D30 1.13936 -0.00000 -0.00002 -0.00014 -0.00016 1.13920 D31 -0.97374 -0.00001 -0.00007 -0.00015 -0.00022 -0.97397 D32 -3.02321 0.00001 -0.00006 0.00006 -0.00001 -3.02322 D33 -3.05217 -0.00000 -0.00003 -0.00012 -0.00015 -3.05231 D34 1.11792 -0.00001 -0.00008 -0.00013 -0.00021 1.11771 D35 -0.93155 0.00001 -0.00007 0.00008 0.00000 -0.93155 D36 -0.96498 0.00000 -0.00002 -0.00008 -0.00010 -0.96508 D37 -3.07808 -0.00001 -0.00007 -0.00009 -0.00016 -3.07824 D38 1.15564 0.00001 -0.00007 0.00012 0.00005 1.15569 D39 -0.04565 -0.00000 0.00037 -0.00028 0.00008 -0.04556 D40 -3.13078 -0.00000 0.00017 -0.00005 0.00011 -3.13067 D41 1.99702 -0.00000 0.00043 -0.00026 0.00016 1.99718 D42 -1.08811 0.00000 0.00023 -0.00004 0.00019 -1.08792 D43 -2.18325 -0.00001 0.00044 -0.00038 0.00006 -2.18319 D44 1.01480 -0.00001 0.00024 -0.00016 0.00009 1.01489 D45 0.10868 -0.00000 -0.00069 0.00007 -0.00062 0.10806 D46 -3.02591 0.00000 -0.00055 0.00015 -0.00041 -3.02632 D47 -1.93972 -0.00001 -0.00068 -0.00009 -0.00076 -1.94049 D48 1.20887 -0.00001 -0.00055 -0.00001 -0.00056 1.20832 D49 2.24372 0.00000 -0.00072 0.00010 -0.00062 2.24310 D50 -0.89086 0.00000 -0.00059 0.00018 -0.00041 -0.89128 D51 -3.10973 0.00000 -0.00020 0.00016 -0.00004 -3.10977 D52 -0.03014 -0.00000 0.00003 -0.00008 -0.00004 -0.03019 D53 -0.02255 0.00000 0.00000 -0.00006 -0.00006 -0.02261 D54 3.05704 -0.00000 0.00023 -0.00030 -0.00007 3.05697 D55 0.05761 -0.00000 0.00022 -0.00006 0.00016 0.05777 D56 -3.12461 -0.00000 0.00039 -0.00027 0.00012 -3.12448 D57 -3.02846 -0.00000 0.00002 0.00017 0.00019 -3.02827 D58 0.07251 -0.00000 0.00019 -0.00004 0.00015 0.07266 D59 3.14043 0.00000 -0.00023 0.00013 -0.00010 3.14033 D60 -0.05725 0.00000 -0.00014 0.00008 -0.00006 -0.05730 D61 0.05845 0.00001 -0.00046 0.00036 -0.00010 0.05836 D62 -3.13922 0.00000 -0.00037 0.00031 -0.00006 -3.13928 D63 -3.10985 -0.00000 0.00019 -0.00006 0.00014 -3.10972 D64 0.09066 -0.00000 0.00024 -0.00006 0.00018 0.09083 D65 0.08860 -0.00000 0.00010 -0.00001 0.00010 0.08870 D66 -2.99407 -0.00000 0.00015 -0.00001 0.00014 -2.99393 D67 -0.03872 -0.00000 0.00008 -0.00009 -0.00001 -0.03873 D68 3.04112 -0.00000 0.00003 -0.00008 -0.00005 3.04107 D69 3.05859 0.00000 -0.00006 -0.00009 -0.00015 3.05844 D70 -0.04149 0.00000 -0.00024 0.00012 -0.00011 -0.04160 D71 0.07753 0.00001 -0.00007 0.00028 0.00021 0.07774 D72 -3.12192 0.00001 0.00009 0.00026 0.00035 -3.12157 D73 -3.07096 0.00000 -0.00019 0.00020 0.00001 -3.07095 D74 0.01278 0.00000 -0.00004 0.00018 0.00014 0.01292 D75 0.00551 0.00000 -0.00001 -0.00005 -0.00005 0.00546 D76 3.13595 0.00000 0.00006 -0.00004 0.00002 3.13598 D77 -3.12661 -0.00000 -0.00019 -0.00002 -0.00021 -3.12682 D78 0.00383 -0.00000 -0.00012 -0.00001 -0.00013 0.00370 D79 -3.06630 -0.00001 -0.00131 -0.00039 -0.00170 -3.06800 D80 0.07497 -0.00001 -0.00129 -0.00034 -0.00164 0.07333 D81 0.08704 -0.00001 -0.00138 -0.00040 -0.00179 0.08525 D82 -3.05488 -0.00001 -0.00136 -0.00035 -0.00172 -3.05660 D83 -3.13884 0.00000 -0.00003 0.00003 0.00000 -3.13884 D84 0.00916 -0.00000 -0.00013 0.00000 -0.00013 0.00903 D85 0.00308 -0.00000 -0.00005 -0.00002 -0.00006 0.00302 D86 -3.13210 -0.00000 -0.00015 -0.00005 -0.00020 -3.13230 D87 3.13914 -0.00000 0.00002 -0.00003 -0.00001 3.13913 D88 -0.00119 -0.00000 0.00002 -0.00004 -0.00001 -0.00120 D89 -0.00277 0.00000 0.00004 0.00002 0.00006 -0.00271 D90 3.14008 0.00000 0.00004 0.00001 0.00005 3.14014 D91 -0.00114 0.00000 0.00002 0.00001 0.00003 -0.00111 D92 -3.14061 -0.00000 -0.00002 -0.00000 -0.00002 -3.14062 D93 3.13418 0.00000 0.00013 0.00003 0.00016 3.13434 D94 -0.00529 0.00000 0.00009 0.00003 0.00012 -0.00517 D95 -0.00114 0.00000 0.00001 0.00001 0.00002 -0.00112 D96 3.14129 0.00000 -0.00001 -0.00000 -0.00001 3.14128 D97 3.13833 0.00000 0.00005 0.00001 0.00006 3.13839 D98 -0.00243 0.00000 0.00003 0.00000 0.00003 -0.00239 D99 0.00144 -0.00000 -0.00002 -0.00000 -0.00002 0.00142 D100 -3.14096 -0.00000 -0.00000 -0.00001 -0.00001 -3.14097 D101 -3.14099 -0.00000 -0.00000 0.00000 0.00000 -3.14098 D102 -0.00021 -0.00000 0.00002 -0.00000 0.00002 -0.00019 D103 0.00053 -0.00000 -0.00000 -0.00001 -0.00001 0.00052 D104 3.14085 0.00000 -0.00001 0.00000 -0.00001 3.14084 D105 -3.14024 -0.00000 -0.00002 -0.00000 -0.00003 -3.14027 D106 0.00007 -0.00000 -0.00003 0.00001 -0.00002 0.00005 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008456 0.000006 NO RMS Displacement 0.001436 0.000004 NO Predicted change in Energy=-6.589169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.183032 5.350467 7.721171 2 9 0 -0.343541 7.429838 1.445990 3 9 0 2.948239 10.164554 4.810632 4 8 0 2.712502 5.927946 5.037372 5 1 0 1.764967 5.742138 4.986667 6 7 0 5.184086 6.074472 1.637741 7 7 0 4.920886 8.140029 2.524747 8 7 0 4.749323 7.189701 3.471479 9 7 0 1.876319 7.722721 8.748451 10 7 0 -0.089964 9.153763 15.954026 11 6 0 5.179124 7.420591 1.447635 12 6 0 4.905671 5.968463 2.924119 13 6 0 4.408215 7.544171 4.826496 14 6 0 2.905704 7.320282 5.132306 15 6 0 2.009698 8.104832 4.115139 16 6 0 1.193562 7.404971 3.220509 17 6 0 0.436315 8.117684 2.301896 18 6 0 0.414683 9.514656 2.289955 19 6 0 1.253314 10.193855 3.152605 20 6 0 2.045566 9.497438 4.023455 21 6 0 2.553473 7.841116 6.469662 22 6 0 2.196031 7.119188 7.593898 23 6 0 1.752500 5.498864 9.346029 24 6 0 1.634917 6.843140 9.729870 25 6 0 1.267592 7.316569 11.073837 26 6 0 1.093595 6.428219 12.144126 27 6 0 0.744266 6.896401 13.401141 28 6 0 0.564283 8.271378 13.605557 29 6 0 0.738453 9.169091 12.542421 30 6 0 1.087255 8.690392 11.290139 31 6 0 0.203511 8.758212 14.900792 32 1 0 5.377370 7.885281 0.491134 33 1 0 4.809159 5.056330 3.494780 34 1 0 1.172418 6.322448 3.179925 35 1 0 -0.302163 10.017290 1.641221 36 1 0 2.566818 8.918552 6.597792 37 1 0 1.595305 4.616368 9.951263 38 1 0 1.234722 5.361367 12.008867 39 1 0 0.611989 6.204213 14.225347 40 1 0 0.599166 10.232576 12.703312 41 1 0 1.223405 9.376707 10.462012 42 1 0 4.665492 8.591823 4.967201 43 1 0 4.987739 6.927902 5.518281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.077093 0.000000 3 F 5.677342 5.443832 0.000000 4 O 2.795818 4.949050 4.249216 0.000000 5 H 2.793867 4.453148 4.581363 0.966912 0.000000 6 N 6.821923 5.694598 5.638708 4.205674 4.797513 7 N 6.502332 5.420542 3.635287 4.010431 4.665914 8 N 5.294196 5.486122 3.726525 2.862287 3.646589 9 N 2.603261 7.638029 4.755836 4.206248 4.252779 10 N 9.349410 14.612300 11.594291 11.723184 11.634557 11 C 7.253912 5.522672 4.880157 4.604175 5.196000 12 C 5.550350 5.645769 4.999766 3.045894 3.764219 13 C 4.259450 5.832672 2.999698 2.352040 3.203082 14 C 3.332364 4.915131 2.862720 1.408879 1.952698 15 C 4.540929 3.621837 2.367916 2.466431 2.530173 16 C 5.045393 2.347811 3.636301 2.791017 2.492154 17 C 6.330643 1.346804 4.097951 4.178374 3.823157 18 C 7.068637 2.373530 3.632505 5.068803 4.829846 19 C 6.722691 3.619706 2.371220 4.886671 4.841834 20 C 5.557821 4.077515 1.370953 3.770160 3.887003 21 C 2.811909 5.813701 2.882115 2.395196 2.688257 22 C 1.773342 6.659031 4.193643 2.867338 2.979888 23 C 1.687467 8.398372 6.615760 4.435114 4.366162 24 C 2.561909 8.537047 6.079104 4.900848 4.871046 25 C 3.992988 9.762377 7.082607 6.360420 6.307127 26 C 4.680914 10.840605 8.436827 7.305963 7.221542 27 C 6.059870 12.016385 9.451728 8.646646 8.554387 28 C 6.765949 12.222413 9.306882 9.138944 9.062227 29 C 6.317686 11.283904 8.102756 8.409973 8.359854 30 C 5.009328 10.027135 6.900756 7.026353 6.991799 31 C 8.190127 13.531279 10.550955 10.563734 10.479729 32 H 8.300754 5.817903 5.454707 5.621473 6.152425 33 H 4.984519 6.031699 5.593608 2.745045 3.458780 34 H 4.752788 2.555577 4.535915 2.444913 1.988011 35 H 8.057371 2.595137 4.542243 6.111038 5.808783 36 H 3.760385 6.101436 2.211774 3.376367 3.650793 37 H 2.420255 9.165937 7.683676 5.207177 5.093462 38 H 4.391327 10.878596 8.821640 7.148887 7.052477 39 H 6.745470 12.873506 10.477558 9.429070 9.321807 40 H 7.152996 11.639215 8.235118 9.042271 9.003874 41 H 4.964243 9.355975 5.961028 6.598339 6.594148 42 H 4.924769 6.232138 2.333871 3.303836 4.066218 43 H 3.899667 6.727409 3.890533 2.531380 3.474896 6 7 8 9 10 6 N 0.000000 7 N 2.263312 0.000000 8 N 2.189829 1.352353 0.000000 9 N 8.013754 6.941039 6.031972 0.000000 10 N 15.564500 14.369475 13.531083 7.604897 0.000000 11 C 1.359486 1.320776 2.081823 8.018835 15.530697 12 C 1.320425 2.208038 1.347394 6.795384 14.313664 13 C 3.595851 2.432267 1.441552 4.671628 12.109762 14 C 4.353740 3.395924 2.484819 3.781283 11.377403 15 C 4.509613 3.317469 2.959275 4.650954 12.069303 16 C 4.494404 3.862297 3.571101 5.579002 12.916972 17 C 5.211252 4.490160 4.564111 6.617226 13.701499 18 C 5.916710 4.717053 5.058708 6.859999 13.678149 19 C 5.891953 4.250117 4.620466 6.148831 12.913658 20 C 5.220980 3.515131 3.597309 5.050134 12.125062 21 C 5.778289 4.610461 3.772956 2.380217 9.932973 22 C 6.745051 5.844933 4.849599 1.341440 8.902640 23 C 8.457234 7.971468 6.808099 2.306073 7.772939 24 C 8.869611 8.024544 6.999077 1.339822 6.859614 25 C 10.291824 9.333358 8.362678 2.437812 5.388366 26 C 11.280133 10.493374 9.442405 3.717392 4.831639 27 C 12.600205 11.716941 10.710962 4.859206 3.508396 28 C 13.015283 11.907207 11.017445 5.061021 2.592673 29 C 12.175893 10.904380 10.113706 4.216745 3.510777 30 C 10.807214 9.582887 8.763234 2.831817 4.832431 31 C 14.419331 13.259044 12.399751 6.459243 1.162708 32 H 2.151998 2.099728 3.124217 8.970344 16.449979 33 H 2.150763 3.234602 2.134337 6.581204 14.000827 34 H 4.305032 4.217092 3.692070 5.784870 13.144870 35 H 6.756091 5.620051 6.071459 7.779688 14.340401 36 H 6.288162 4.768378 4.186417 2.555804 9.728974 37 H 9.171699 8.867289 7.652285 3.342926 7.711111 38 H 11.120533 10.547857 9.411812 4.076513 5.630394 39 H 13.392861 12.618162 11.564359 5.822439 3.490116 40 H 12.679046 11.254297 10.569278 4.855041 3.493691 41 H 10.220544 8.843128 8.129123 2.469465 5.651270 42 H 4.206103 2.496983 2.051867 4.778355 11.985010 43 H 3.978125 3.230320 2.077204 4.554851 11.817034 11 12 13 14 15 11 C 0.000000 12 C 2.088889 0.000000 13 C 3.467892 2.519793 0.000000 14 C 4.330739 3.271601 1.549575 0.000000 15 C 4.198693 3.790681 2.563835 1.566197 0.000000 16 C 4.362113 3.991385 3.596187 2.567795 1.398659 17 C 4.869285 4.998145 4.741150 3.839915 2.400739 18 C 5.272050 5.757311 5.124953 4.370289 2.804100 19 C 5.099991 5.589800 4.447037 3.860962 2.421282 20 C 4.557118 4.673586 3.168949 2.590250 1.396082 21 C 5.682574 4.648714 2.495644 1.477788 2.430847 22 C 6.838585 5.520250 3.568317 2.569730 3.620494 23 C 8.821531 7.169654 5.626925 4.733171 5.849737 24 C 9.027196 7.601391 5.676769 4.793763 5.766934 25 C 10.391086 9.026124 6.996041 6.163215 7.042411 26 C 11.493097 9.987584 8.110473 7.296927 8.253176 27 C 12.760449 11.311338 9.347121 8.557169 9.449416 28 C 13.032101 11.757728 9.611272 8.842105 9.601301 29 C 12.077711 10.959994 8.697300 7.938821 8.588818 30 C 10.734556 9.590594 7.356717 6.565278 7.257714 31 C 14.406019 13.165626 10.983846 10.236836 10.955342 32 H 1.081726 3.133067 4.455444 5.288556 4.952053 33 H 3.149192 1.080257 2.850189 3.380845 4.185116 34 H 4.501159 3.758712 3.830689 2.794949 2.180036 35 H 6.068347 6.720146 6.200803 5.454534 3.888762 36 H 5.965915 5.260145 2.901233 2.194757 2.671345 37 H 9.644642 7.884633 6.538175 5.678965 6.811860 38 H 11.460294 9.817183 8.149978 7.342794 8.392742 39 H 13.623811 12.091693 10.224736 9.444053 10.381823 40 H 12.472913 11.504837 9.153175 8.433369 8.959554 41 H 10.036588 9.055112 6.727574 5.955232 6.520638 42 H 3.744723 3.333750 1.087918 2.177368 2.831327 43 H 4.104818 2.767116 1.092796 2.153557 3.496097 16 17 18 19 20 16 C 0.000000 17 C 1.387527 0.000000 18 C 2.433794 1.397191 0.000000 19 C 2.790351 2.387819 1.381586 0.000000 20 C 2.397718 2.730783 2.380147 1.367859 0.000000 21 C 3.549166 4.682854 4.984488 4.269504 2.997550 22 C 4.495904 5.665587 6.086319 5.483373 4.292643 23 C 6.439538 7.629572 8.228276 7.787851 6.663654 24 C 6.548453 7.631245 7.998644 7.391436 6.306910 25 C 7.854175 8.847585 9.094813 8.427627 7.420871 26 C 8.977471 10.007787 10.348513 9.749512 8.733365 27 C 10.203225 11.170480 11.420261 10.777979 9.818339 28 C 10.440109 11.305430 11.384681 10.650581 9.773132 29 C 9.498278 10.298791 10.263396 9.459591 8.624914 30 C 8.172059 9.029963 9.062841 8.276922 7.373899 31 C 11.800020 12.617315 12.635268 11.882047 11.056947 32 H 5.018410 5.267532 5.524390 5.424093 5.116372 33 H 4.320172 5.469609 6.374928 6.257419 5.257413 34 H 1.083490 2.129708 3.399471 3.872349 3.399190 35 H 3.399346 2.142509 1.089663 2.175998 3.384836 36 H 3.947506 4.861600 4.852266 3.901410 2.689614 37 H 7.296626 8.492072 9.169664 8.800401 7.691976 38 H 9.022929 10.122254 10.600921 10.088937 9.029472 39 H 11.085419 12.077289 12.387556 11.787033 10.815687 40 H 9.913234 10.615496 10.439706 9.573161 8.830200 41 H 7.505198 8.294103 8.213135 7.355002 6.491960 42 H 4.063724 5.021414 5.107705 4.183566 2.928277 43 H 4.461292 5.698786 6.166541 5.496253 4.182511 21 22 23 24 25 21 C 0.000000 22 C 1.383059 0.000000 23 C 3.794889 2.427371 0.000000 24 C 3.531098 2.225630 1.402939 0.000000 25 C 4.809061 3.607067 2.554311 1.471499 0.000000 26 C 6.027194 4.732587 3.021126 2.508749 1.401770 27 C 7.225726 5.990103 4.406085 3.778138 2.422139 28 C 7.420444 6.334839 5.219412 4.266974 2.795694 29 C 6.475818 5.551083 4.971497 3.758210 2.422513 30 C 5.109605 4.166565 3.795783 2.479257 1.402390 31 C 8.800416 7.749015 6.624055 5.696916 4.225658 32 H 6.612045 7.820299 9.861229 10.022288 11.366939 33 H 4.657583 5.280775 6.616352 7.221139 8.665649 34 H 3.877633 4.600623 6.247849 6.586866 7.956832 35 H 6.016996 7.076322 9.165254 8.902458 9.936411 36 H 1.085109 2.089837 4.462083 3.871135 4.928419 37 H 4.841346 3.490293 1.081581 2.238101 2.942558 38 H 6.210559 4.848299 2.716193 2.747660 2.167528 39 H 8.160849 6.879134 5.060240 4.654452 3.405755 40 H 6.956780 6.192679 5.916888 4.626275 3.406624 41 H 4.479507 3.777363 4.069770 2.669145 2.149524 42 H 2.698440 3.894410 6.101316 5.909763 7.103732 43 H 2.768526 3.484022 5.211581 5.383873 6.697370 26 27 28 29 30 26 C 0.000000 27 C 1.386114 0.000000 28 C 2.411055 1.401692 0.000000 29 C 2.792337 2.429518 1.402313 0.000000 30 C 2.418008 2.791483 2.410442 1.385289 0.000000 31 C 3.717569 2.451063 1.429964 2.452936 3.717850 32 H 12.500640 13.751794 13.975083 12.976950 11.647824 33 H 9.513079 10.864861 11.427305 10.739891 9.371585 34 H 8.965172 10.246267 10.623650 9.795307 8.449260 35 H 11.186626 12.211908 12.122057 10.983555 9.838332 36 H 6.255715 7.327780 7.316949 6.224492 4.925372 37 H 2.888454 4.221904 5.270290 5.308068 4.318376 38 H 1.084613 2.129626 3.386306 3.876820 3.408919 39 H 2.147930 1.084406 2.158607 3.411559 3.875875 40 H 3.876891 3.411464 2.159065 1.084568 2.147934 41 H 3.397049 3.875561 3.396773 2.146249 1.084140 42 H 8.303487 9.454196 9.567852 8.552125 7.265883 43 H 7.701680 8.952516 9.315359 8.509871 7.185715 31 32 33 34 35 31 C 0.000000 32 H 15.335223 0.000000 33 H 12.845739 4.165060 0.000000 34 H 12.010430 5.230073 3.863686 0.000000 35 H 13.328811 6.174566 7.360192 4.265426 0.000000 36 H 8.634277 6.801332 5.438155 4.512861 5.831456 37 H 6.602257 10.699713 7.225551 6.995753 10.090944 38 H 4.578775 12.497594 9.239010 8.881316 11.468554 39 H 2.673199 14.634325 11.579246 11.060263 13.180875 40 H 2.675670 13.322099 11.371659 10.310801 11.100838 41 H 4.596246 10.904045 8.947939 7.896828 8.974634 42 H 10.890968 4.587063 3.832542 4.532768 6.145869 43 H 10.689733 5.132309 2.762105 4.515656 7.249757 36 37 38 39 40 36 H 0.000000 37 H 5.540612 0.000000 38 H 6.611186 2.217831 0.000000 39 H 8.328781 4.664328 2.451728 0.000000 40 H 6.547953 6.333077 4.961338 4.306329 0.000000 41 H 4.116657 4.802083 4.303004 4.959964 2.479035 42 H 2.677688 7.076098 8.472963 10.384837 8.892385 43 H 3.314949 6.041782 7.659431 9.771587 9.044619 41 42 43 41 H 0.000000 42 H 6.531230 0.000000 43 H 6.678873 1.782180 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149984 0.0583479 0.0551974 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4435051925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.001663 -0.000985 0.000592 Rot= 1.000000 0.000017 -0.000005 -0.000062 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2623 2491. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1957 1840. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297101 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013248 0.000002381 -0.000026986 2 9 -0.000003138 0.000009904 0.000010641 3 9 -0.000005085 0.000004276 0.000005438 4 8 0.000019442 0.000034226 -0.000012598 5 1 -0.000021516 -0.000006158 0.000012328 6 7 0.000000959 0.000001775 0.000010839 7 7 -0.000003330 0.000014194 0.000014365 8 7 -0.000005033 0.000016877 -0.000001274 9 7 -0.000011436 -0.000002115 0.000001932 10 7 0.000001741 -0.000003237 -0.000009217 11 6 -0.000006501 -0.000030758 0.000012001 12 6 0.000003212 -0.000002648 -0.000022392 13 6 0.000014632 0.000011961 -0.000015047 14 6 0.000032712 -0.000070807 0.000022418 15 6 -0.000031313 0.000053732 -0.000026931 16 6 -0.000015216 -0.000024936 0.000006548 17 6 0.000014105 -0.000008283 0.000002319 18 6 -0.000001117 0.000013072 0.000000174 19 6 -0.000010455 -0.000021299 -0.000015943 20 6 0.000009040 -0.000006625 0.000013731 21 6 -0.000005036 0.000024699 -0.000007085 22 6 -0.000008343 -0.000004325 0.000000833 23 6 -0.000007785 0.000002912 0.000038696 24 6 0.000008228 -0.000009257 -0.000024407 25 6 0.000005278 -0.000008938 0.000000131 26 6 -0.000008959 0.000009146 0.000018813 27 6 0.000007723 -0.000010422 -0.000019880 28 6 -0.000003878 0.000010101 0.000005976 29 6 0.000004892 -0.000014268 -0.000009721 30 6 0.000001967 0.000018708 0.000012422 31 6 0.000005792 0.000002269 0.000010586 32 1 -0.000002658 0.000000879 0.000002142 33 1 -0.000000627 -0.000004439 -0.000009549 34 1 0.000004793 0.000001734 -0.000007563 35 1 0.000002225 0.000005087 0.000002255 36 1 0.000005361 -0.000002178 -0.000000307 37 1 0.000003497 0.000001714 0.000000027 38 1 -0.000001166 -0.000001771 -0.000000416 39 1 0.000001231 -0.000001402 0.000003749 40 1 0.000000900 0.000003789 0.000001847 41 1 0.000001303 -0.000002251 0.000000546 42 1 -0.000008197 -0.000001546 0.000000225 43 1 -0.000001492 -0.000005775 -0.000001666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070807 RMS 0.000014306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035873 RMS 0.000006905 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= -8.13D-08 DEPred=-6.59D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.95D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00133 0.00270 0.00855 0.01071 0.01168 Eigenvalues --- 0.01185 0.01478 0.01552 0.01707 0.01737 Eigenvalues --- 0.01785 0.01823 0.01989 0.02023 0.02063 Eigenvalues --- 0.02064 0.02082 0.02127 0.02133 0.02169 Eigenvalues --- 0.02172 0.02179 0.02199 0.02206 0.02233 Eigenvalues --- 0.02249 0.02290 0.02305 0.02359 0.02431 Eigenvalues --- 0.02499 0.02519 0.02531 0.03591 0.04432 Eigenvalues --- 0.05504 0.06278 0.06600 0.06901 0.07393 Eigenvalues --- 0.08072 0.08390 0.09514 0.12444 0.13037 Eigenvalues --- 0.15779 0.15961 0.15988 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16048 0.16069 0.16093 Eigenvalues --- 0.16478 0.17608 0.20467 0.22033 0.22048 Eigenvalues --- 0.22541 0.22990 0.23553 0.23652 0.23754 Eigenvalues --- 0.23901 0.24038 0.24651 0.24939 0.24983 Eigenvalues --- 0.25002 0.25057 0.25391 0.25842 0.25912 Eigenvalues --- 0.27606 0.27974 0.31193 0.32628 0.34328 Eigenvalues --- 0.34439 0.34834 0.34950 0.35212 0.35313 Eigenvalues --- 0.35360 0.35378 0.35443 0.35517 0.35725 Eigenvalues --- 0.35798 0.35876 0.36303 0.36951 0.38199 Eigenvalues --- 0.40212 0.41135 0.41296 0.41856 0.42359 Eigenvalues --- 0.43546 0.44086 0.44427 0.45400 0.46113 Eigenvalues --- 0.46546 0.46633 0.46871 0.47207 0.48795 Eigenvalues --- 0.49016 0.50191 0.51489 0.52083 0.53659 Eigenvalues --- 0.53846 0.54344 0.54499 0.56170 0.57373 Eigenvalues --- 0.60727 0.70454 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.79970398D-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: 2.21600 -0.64318 -0.47502 -0.09780 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00265705 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000398 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 3.35113 -0.00000 -0.00018 0.00003 -0.00015 3.35098 R2 3.18885 0.00003 -0.00011 0.00012 0.00001 3.18886 R3 2.54509 -0.00001 0.00006 -0.00004 0.00002 2.54512 R4 2.59073 0.00000 -0.00008 -0.00004 -0.00011 2.59061 R5 1.82720 0.00002 0.00002 0.00002 0.00004 1.82724 R6 2.66239 -0.00003 -0.00016 -0.00002 -0.00017 2.66222 R7 2.56906 -0.00001 -0.00001 -0.00002 -0.00003 2.56902 R8 2.49524 -0.00002 0.00008 -0.00004 0.00004 2.49528 R9 2.55558 -0.00002 0.00000 -0.00001 -0.00001 2.55557 R10 2.49590 0.00001 0.00001 0.00001 0.00002 2.49592 R11 2.54621 0.00002 -0.00007 0.00004 -0.00003 2.54617 R12 2.72414 -0.00001 0.00006 -0.00003 0.00004 2.72418 R13 2.53495 -0.00000 0.00002 -0.00002 -0.00000 2.53495 R14 2.53190 -0.00000 -0.00001 0.00003 0.00002 2.53192 R15 2.19720 -0.00001 -0.00001 -0.00000 -0.00001 2.19719 R16 2.04417 -0.00000 0.00002 -0.00001 0.00001 2.04418 R17 2.04139 -0.00000 0.00002 -0.00001 0.00001 2.04140 R18 2.92827 0.00000 -0.00002 0.00000 -0.00002 2.92825 R19 2.05587 -0.00000 0.00003 -0.00001 0.00001 2.05588 R20 2.06508 0.00000 0.00003 -0.00000 0.00003 2.06511 R21 2.95968 0.00004 0.00000 0.00016 0.00017 2.95985 R22 2.79261 0.00000 -0.00009 -0.00001 -0.00010 2.79252 R23 2.64308 0.00001 0.00004 -0.00000 0.00004 2.64313 R24 2.63821 -0.00001 -0.00001 -0.00002 -0.00002 2.63819 R25 2.62205 -0.00000 -0.00001 -0.00000 -0.00001 2.62203 R26 2.04750 -0.00000 0.00002 -0.00001 0.00001 2.04751 R27 2.64031 0.00000 -0.00008 0.00005 -0.00003 2.64027 R28 2.61082 -0.00002 0.00004 -0.00007 -0.00003 2.61079 R29 2.05916 -0.00000 0.00002 -0.00001 0.00001 2.05917 R30 2.58488 -0.00000 0.00010 -0.00004 0.00006 2.58494 R31 2.61360 0.00000 0.00003 0.00002 0.00005 2.61365 R32 2.05056 -0.00000 0.00003 -0.00001 0.00001 2.05057 R33 2.65117 -0.00001 0.00008 -0.00006 0.00002 2.65119 R34 2.04389 -0.00000 0.00002 -0.00001 0.00001 2.04390 R35 2.78073 0.00001 -0.00006 0.00005 -0.00001 2.78072 R36 2.64896 0.00000 -0.00002 0.00002 -0.00000 2.64896 R37 2.65013 0.00001 -0.00005 0.00003 -0.00002 2.65012 R38 2.61938 -0.00001 0.00003 -0.00003 -0.00000 2.61937 R39 2.04962 0.00000 0.00001 -0.00000 0.00000 2.04963 R40 2.64881 0.00001 -0.00004 0.00002 -0.00002 2.64879 R41 2.04923 0.00000 0.00001 0.00000 0.00001 2.04924 R42 2.64999 -0.00000 -0.00003 0.00000 -0.00002 2.64996 R43 2.70224 -0.00000 0.00006 -0.00002 0.00004 2.70228 R44 2.61782 -0.00001 0.00005 -0.00002 0.00002 2.61784 R45 2.04954 0.00000 0.00000 0.00001 0.00001 2.04954 R46 2.04873 -0.00000 0.00001 -0.00001 0.00000 2.04873 A1 1.55406 -0.00000 0.00004 -0.00000 0.00003 1.55409 A2 1.90480 0.00000 0.00000 0.00001 0.00002 1.90482 A3 1.78744 -0.00001 0.00001 -0.00002 -0.00001 1.78744 A4 1.78538 -0.00002 0.00000 -0.00001 -0.00001 1.78536 A5 1.91539 0.00000 0.00004 -0.00002 0.00002 1.91541 A6 2.11211 -0.00001 0.00007 -0.00003 0.00004 2.11215 A7 2.25516 0.00001 -0.00011 0.00005 -0.00006 2.25510 A8 1.95846 0.00000 -0.00000 0.00001 0.00001 1.95847 A9 2.01089 0.00002 -0.00002 0.00003 0.00001 2.01091 A10 2.15117 -0.00001 -0.00002 -0.00000 -0.00002 2.15116 A11 2.12110 -0.00001 0.00003 -0.00003 0.00000 2.12110 A12 1.92566 0.00000 -0.00003 0.00002 -0.00001 1.92565 A13 2.21589 -0.00001 0.00001 -0.00005 -0.00004 2.21585 A14 2.14164 0.00001 0.00002 0.00003 0.00005 2.14169 A15 1.95996 0.00000 -0.00002 0.00002 -0.00000 1.95996 A16 1.87801 0.00000 -0.00003 0.00001 -0.00001 1.87800 A17 1.90804 -0.00000 -0.00010 0.00004 -0.00006 1.90798 A18 1.92082 -0.00001 0.00009 -0.00007 0.00002 1.92084 A19 1.88367 -0.00000 0.00007 -0.00003 0.00005 1.88372 A20 1.91323 0.00000 -0.00002 0.00002 0.00001 1.91324 A21 1.83636 -0.00000 0.00008 0.00004 0.00013 1.83649 A22 1.95286 0.00000 0.00003 -0.00002 0.00002 1.95287 A23 1.95692 0.00000 0.00014 -0.00001 0.00013 1.95705 A24 1.93282 0.00000 -0.00003 -0.00002 -0.00005 1.93277 A25 1.93776 0.00001 0.00003 0.00007 0.00010 1.93786 A26 1.84921 -0.00002 -0.00024 -0.00007 -0.00031 1.84890 A27 2.09276 -0.00001 0.00003 -0.00007 -0.00004 2.09272 A28 2.12661 -0.00000 0.00001 -0.00001 0.00000 2.12661 A29 2.06249 0.00001 -0.00004 0.00008 0.00004 2.06253 A30 2.07705 -0.00001 -0.00001 -0.00002 -0.00003 2.07701 A31 2.13563 0.00001 0.00017 -0.00003 0.00014 2.13577 A32 2.06889 0.00000 -0.00016 0.00005 -0.00011 2.06878 A33 2.06510 0.00000 -0.00002 0.00001 -0.00000 2.06509 A34 2.09007 -0.00001 0.00000 -0.00002 -0.00002 2.09005 A35 2.12667 0.00001 0.00002 0.00000 0.00002 2.12669 A36 2.06780 -0.00000 0.00008 -0.00008 -0.00000 2.06780 A37 2.06744 0.00001 -0.00004 0.00007 0.00003 2.06747 A38 2.14634 -0.00000 -0.00004 0.00001 -0.00004 2.14630 A39 2.09301 0.00001 -0.00014 0.00017 0.00003 2.09304 A40 2.05398 0.00001 -0.00005 0.00009 0.00004 2.05403 A41 2.09343 0.00000 -0.00002 0.00005 0.00002 2.09345 A42 2.13506 -0.00001 0.00007 -0.00014 -0.00006 2.13499 A43 2.23096 -0.00001 0.00009 -0.00005 0.00004 2.23101 A44 2.04191 0.00000 0.00001 0.00002 0.00003 2.04193 A45 2.01029 0.00001 -0.00010 0.00003 -0.00007 2.01022 A46 1.96625 -0.00000 0.00002 -0.00001 0.00001 1.96626 A47 2.19057 -0.00000 0.00005 -0.00002 0.00002 2.19059 A48 2.12512 0.00000 -0.00006 0.00003 -0.00003 2.12509 A49 1.94883 -0.00001 0.00001 -0.00003 -0.00003 1.94880 A50 2.09919 0.00000 -0.00010 0.00002 -0.00008 2.09912 A51 2.23513 0.00000 0.00009 0.00001 0.00010 2.23523 A52 1.99712 0.00001 -0.00006 0.00003 -0.00003 1.99710 A53 2.09761 -0.00000 -0.00005 -0.00002 -0.00007 2.09754 A54 2.18840 -0.00000 0.00012 -0.00002 0.00010 2.18850 A55 2.12286 0.00000 0.00001 0.00002 0.00003 2.12289 A56 2.08076 0.00000 -0.00000 0.00000 0.00000 2.08077 A57 2.07956 -0.00001 -0.00001 -0.00002 -0.00003 2.07953 A58 2.10557 0.00000 0.00000 0.00002 0.00002 2.10558 A59 2.10829 -0.00000 0.00003 -0.00001 0.00002 2.10831 A60 2.06931 -0.00000 -0.00003 -0.00001 -0.00003 2.06928 A61 2.08971 0.00000 0.00001 -0.00000 0.00001 2.08973 A62 2.09949 0.00000 -0.00001 0.00001 -0.00000 2.09949 A63 2.09398 -0.00000 -0.00000 -0.00001 -0.00001 2.09397 A64 2.09608 -0.00000 -0.00001 -0.00001 -0.00002 2.09605 A65 2.09261 0.00000 0.00002 0.00000 0.00002 2.09263 A66 2.09450 0.00000 -0.00000 0.00001 0.00001 2.09450 A67 2.08909 0.00000 0.00000 0.00001 0.00002 2.08910 A68 2.09359 -0.00000 -0.00001 -0.00001 -0.00001 2.09358 A69 2.10050 -0.00000 0.00000 -0.00001 -0.00000 2.10050 A70 2.10636 -0.00000 0.00001 0.00000 0.00001 2.10637 A71 2.07852 -0.00000 0.00002 -0.00001 0.00001 2.07853 A72 2.09830 0.00000 -0.00003 0.00001 -0.00002 2.09828 A73 3.14133 0.00000 0.00003 0.00000 0.00003 3.14137 A74 3.14145 -0.00001 0.00024 -0.00024 0.00000 3.14145 D1 -0.00625 0.00000 0.00001 0.00006 0.00007 -0.00618 D2 3.08217 -0.00000 0.00027 -0.00005 0.00021 3.08238 D3 0.00047 -0.00000 0.00011 -0.00008 0.00003 0.00050 D4 3.13358 0.00000 0.00027 0.00001 0.00029 3.13386 D5 -2.88413 -0.00001 0.00122 -0.00070 0.00052 -2.88362 D6 -0.78414 -0.00000 0.00125 -0.00071 0.00054 -0.78360 D7 1.29081 -0.00002 0.00106 -0.00081 0.00024 1.29106 D8 0.00236 0.00000 0.00003 0.00002 0.00005 0.00241 D9 3.13663 0.00000 -0.00005 0.00005 -0.00000 3.13663 D10 -0.00464 -0.00000 0.00000 -0.00007 -0.00006 -0.00470 D11 3.13822 -0.00000 -0.00005 0.00001 -0.00004 3.13818 D12 -0.00373 0.00000 0.00004 -0.00008 -0.00003 -0.00376 D13 -3.11350 -0.00000 0.00018 -0.00010 0.00008 -3.11342 D14 0.00083 -0.00000 -0.00005 0.00004 -0.00001 0.00082 D15 -3.13358 0.00000 0.00003 0.00000 0.00004 -3.13354 D16 0.00556 0.00000 -0.00003 0.00010 0.00006 0.00562 D17 -3.13724 0.00000 0.00001 0.00003 0.00004 -3.13719 D18 3.11196 0.00000 -0.00017 0.00011 -0.00006 3.11190 D19 -0.03084 0.00000 -0.00013 0.00004 -0.00008 -0.03092 D20 1.78325 -0.00000 -0.00016 0.00000 -0.00015 1.78310 D21 -0.33315 0.00000 -0.00023 0.00007 -0.00017 -0.33332 D22 -2.40979 -0.00000 -0.00014 0.00001 -0.00013 -2.40992 D23 -1.31969 -0.00000 0.00000 -0.00002 -0.00001 -1.31970 D24 2.84710 0.00000 -0.00007 0.00004 -0.00003 2.84707 D25 0.77046 -0.00000 0.00002 -0.00001 0.00000 0.77046 D26 0.01050 -0.00000 -0.00012 -0.00002 -0.00015 0.01035 D27 -3.08019 0.00000 -0.00038 0.00009 -0.00029 -3.08048 D28 -0.01032 -0.00000 0.00021 -0.00004 0.00017 -0.01015 D29 -3.14147 0.00000 0.00003 -0.00001 0.00003 -3.14145 D30 1.13920 -0.00000 -0.00017 0.00029 0.00012 1.13931 D31 -0.97397 -0.00001 -0.00024 0.00029 0.00005 -0.97392 D32 -3.02322 0.00001 0.00007 0.00034 0.00041 -3.02281 D33 -3.05231 -0.00000 -0.00016 0.00027 0.00011 -3.05220 D34 1.11771 -0.00001 -0.00023 0.00027 0.00004 1.11775 D35 -0.93155 0.00001 0.00008 0.00033 0.00040 -0.93114 D36 -0.96508 0.00000 -0.00008 0.00025 0.00016 -0.96492 D37 -3.07824 -0.00000 -0.00016 0.00025 0.00009 -3.07815 D38 1.15569 0.00001 0.00015 0.00030 0.00045 1.15614 D39 -0.04556 -0.00000 0.00025 -0.00010 0.00015 -0.04541 D40 -3.13067 -0.00001 0.00020 -0.00010 0.00011 -3.13056 D41 1.99718 -0.00000 0.00036 -0.00007 0.00029 1.99747 D42 -1.08792 -0.00000 0.00031 -0.00006 0.00024 -1.08768 D43 -2.18319 -0.00000 0.00022 -0.00004 0.00018 -2.18301 D44 1.01489 -0.00000 0.00017 -0.00003 0.00014 1.01503 D45 0.10806 0.00000 -0.00110 0.00012 -0.00098 0.10708 D46 -3.02632 0.00000 -0.00077 0.00017 -0.00060 -3.02692 D47 -1.94049 -0.00000 -0.00131 0.00002 -0.00129 -1.94178 D48 1.20832 -0.00000 -0.00098 0.00008 -0.00091 1.20741 D49 2.24310 -0.00000 -0.00114 0.00005 -0.00109 2.24201 D50 -0.89128 -0.00000 -0.00081 0.00010 -0.00071 -0.89199 D51 -3.10977 0.00000 -0.00013 0.00009 -0.00004 -3.10981 D52 -0.03019 -0.00000 -0.00007 -0.00008 -0.00014 -0.03033 D53 -0.02261 0.00000 -0.00008 0.00008 -0.00000 -0.02261 D54 3.05697 -0.00000 -0.00002 -0.00009 -0.00010 3.05687 D55 0.05777 -0.00001 0.00033 -0.00023 0.00010 0.05787 D56 -3.12448 -0.00000 0.00034 -0.00013 0.00020 -3.12428 D57 -3.02827 -0.00001 0.00028 -0.00022 0.00006 -3.02821 D58 0.07266 -0.00000 0.00028 -0.00012 0.00016 0.07282 D59 3.14033 0.00000 -0.00025 0.00017 -0.00008 3.14025 D60 -0.05730 0.00000 -0.00014 -0.00001 -0.00015 -0.05745 D61 0.05836 0.00001 -0.00032 0.00033 0.00001 0.05836 D62 -3.13928 0.00000 -0.00021 0.00015 -0.00006 -3.13934 D63 -3.10972 -0.00000 0.00028 -0.00021 0.00007 -3.10965 D64 0.09083 -0.00000 0.00037 -0.00016 0.00022 0.09105 D65 0.08870 -0.00000 0.00018 -0.00004 0.00014 0.08884 D66 -2.99393 -0.00000 0.00027 0.00002 0.00028 -2.99365 D67 -0.03873 0.00000 0.00002 0.00000 0.00003 -0.03870 D68 3.04107 -0.00000 -0.00007 -0.00006 -0.00013 3.04094 D69 3.05844 0.00001 -0.00025 0.00018 -0.00007 3.05837 D70 -0.04160 0.00000 -0.00025 0.00008 -0.00017 -0.04177 D71 0.07774 0.00001 0.00026 0.00026 0.00052 0.07827 D72 -3.12157 0.00001 0.00055 0.00014 0.00068 -3.12089 D73 -3.07095 0.00000 -0.00006 0.00021 0.00015 -3.07080 D74 0.01292 0.00000 0.00022 0.00008 0.00031 0.01323 D75 0.00546 0.00000 -0.00021 0.00009 -0.00012 0.00534 D76 3.13598 0.00000 -0.00002 0.00005 0.00003 3.13601 D77 -3.12682 -0.00000 -0.00039 -0.00001 -0.00040 -3.12722 D78 0.00370 -0.00000 -0.00020 -0.00005 -0.00025 0.00345 D79 -3.06800 -0.00001 -0.00296 -0.00028 -0.00324 -3.07124 D80 0.07333 -0.00001 -0.00286 -0.00027 -0.00313 0.07020 D81 0.08525 -0.00001 -0.00316 -0.00024 -0.00340 0.08185 D82 -3.05660 -0.00001 -0.00306 -0.00024 -0.00329 -3.05989 D83 -3.13884 0.00000 -0.00000 0.00000 0.00000 -3.13884 D84 0.00903 -0.00000 -0.00025 -0.00001 -0.00025 0.00878 D85 0.00302 -0.00000 -0.00011 -0.00000 -0.00011 0.00290 D86 -3.13230 -0.00000 -0.00035 -0.00002 -0.00037 -3.13267 D87 3.13913 -0.00000 -0.00000 -0.00000 -0.00001 3.13912 D88 -0.00120 -0.00000 -0.00001 -0.00001 -0.00002 -0.00122 D89 -0.00271 0.00000 0.00010 0.00000 0.00010 -0.00261 D90 3.14014 0.00000 0.00009 -0.00000 0.00009 3.14022 D91 -0.00111 0.00000 0.00005 0.00000 0.00005 -0.00106 D92 -3.14062 -0.00000 -0.00004 0.00000 -0.00004 -3.14066 D93 3.13434 0.00000 0.00029 0.00001 0.00030 3.13464 D94 -0.00517 0.00000 0.00020 0.00001 0.00021 -0.00496 D95 -0.00112 0.00000 0.00002 0.00000 0.00002 -0.00110 D96 3.14128 0.00000 -0.00004 0.00001 -0.00003 3.14125 D97 3.13839 0.00000 0.00011 0.00000 0.00011 3.13850 D98 -0.00239 0.00000 0.00005 0.00001 0.00006 -0.00233 D99 0.00142 -0.00000 -0.00003 -0.00000 -0.00003 0.00139 D100 -3.14097 -0.00000 -0.00001 0.00000 -0.00001 -3.14099 D101 -3.14098 -0.00000 0.00003 -0.00001 0.00002 -3.14097 D102 -0.00019 -0.00000 0.00004 -0.00001 0.00004 -0.00015 D103 0.00052 -0.00000 -0.00003 -0.00000 -0.00003 0.00049 D104 3.14084 0.00000 -0.00002 0.00001 -0.00002 3.14082 D105 -3.14027 -0.00000 -0.00005 -0.00000 -0.00005 -3.14032 D106 0.00005 -0.00000 -0.00004 0.00001 -0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.015766 0.000006 NO RMS Displacement 0.002657 0.000004 NO Predicted change in Energy=-8.419919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.184329 5.350158 7.721493 2 9 0 -0.344888 7.428147 1.448520 3 9 0 2.948286 10.164207 4.810651 4 8 0 2.714547 5.927533 5.037630 5 1 0 1.767068 5.741287 4.987048 6 7 0 5.183886 6.075972 1.636256 7 7 0 4.919989 8.141238 2.523737 8 7 0 4.749748 7.190673 3.470461 9 7 0 1.877373 7.722432 8.748507 10 7 0 -0.091697 9.154815 15.952999 11 6 0 5.177898 7.422095 1.446336 12 6 0 4.906438 5.969615 2.922837 13 6 0 4.409310 7.544680 4.825788 14 6 0 2.907136 7.319864 5.132518 15 6 0 2.010039 8.104119 4.115949 16 6 0 1.193505 7.403890 3.221934 17 6 0 0.435278 8.116308 2.303910 18 6 0 0.412927 9.513251 2.292094 19 6 0 1.251913 10.192798 3.154099 20 6 0 2.045287 9.496728 4.024258 21 6 0 2.555224 7.840666 6.469914 22 6 0 2.197476 7.118790 7.594120 23 6 0 1.753089 5.498625 9.346165 24 6 0 1.635371 6.842938 9.729872 25 6 0 1.267523 7.316597 11.073608 26 6 0 1.089114 6.428098 12.143046 27 6 0 0.739374 6.896530 13.399852 28 6 0 0.563355 8.271909 13.604934 29 6 0 0.741865 9.169760 12.542650 30 6 0 1.091054 8.690812 11.290559 31 6 0 0.202135 8.759015 14.899965 32 1 0 5.375171 7.887032 0.489747 33 1 0 4.810904 5.057317 3.493412 34 1 0 1.172753 6.321357 3.181209 35 1 0 -0.304793 10.015605 1.644101 36 1 0 2.568721 8.918098 6.598117 37 1 0 1.595864 4.616103 9.951365 38 1 0 1.226845 5.360868 12.007253 39 1 0 0.603646 6.204197 14.223384 40 1 0 0.605629 10.233568 12.704044 41 1 0 1.230525 9.377268 10.463098 42 1 0 4.666096 8.592455 4.966528 43 1 0 4.989687 6.928580 5.517032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075675 0.000000 3 F 5.677298 5.443798 0.000000 4 O 2.796000 4.949110 4.249183 0.000000 5 H 2.793614 4.452756 4.581333 0.966935 0.000000 6 N 6.823069 5.694819 5.638117 4.205832 4.797340 7 N 6.503125 5.420657 3.634555 4.010502 4.665681 8 N 5.295295 5.486342 3.726028 2.862444 3.646524 9 N 2.603202 7.636416 4.755610 4.206320 4.252725 10 N 9.349513 14.609087 11.593632 11.723295 11.634400 11 C 7.254790 5.522789 4.879443 4.604260 5.195721 12 C 5.551640 5.646003 4.999280 3.046064 3.764139 13 C 4.260467 5.832831 2.999457 2.352076 3.203072 14 C 3.332415 4.915204 2.862792 1.408787 1.952645 15 C 4.540334 3.621850 2.367886 2.466445 2.529984 16 C 5.044362 2.347815 3.636294 2.791048 2.491756 17 C 6.329373 1.346817 4.097908 4.178399 3.822775 18 C 7.067361 2.373512 3.632481 5.068806 4.829512 19 C 6.721730 3.619678 2.371216 4.886663 4.841594 20 C 5.557241 4.077547 1.370894 3.770144 3.886863 21 C 2.811876 5.813365 2.882099 2.395182 2.688395 22 C 1.773262 6.657907 4.193564 2.867420 2.979864 23 C 1.687474 8.396271 6.615666 4.435295 4.365889 24 C 2.561900 8.534910 6.078923 4.900992 4.870868 25 C 3.993005 9.759848 7.082265 6.360535 6.306929 26 C 4.680980 10.836482 8.436768 7.306130 7.220778 27 C 6.059944 12.012185 9.451528 8.646793 8.553713 28 C 6.766022 12.219461 9.306347 9.139060 9.062060 29 C 6.317722 11.282463 8.101915 8.410044 8.360178 30 C 5.009336 10.026065 6.899957 7.026419 6.992206 31 C 8.190229 13.528186 10.550364 10.563861 10.479581 32 H 8.301527 5.817980 5.453944 5.621547 6.152101 33 H 4.986114 6.031965 5.593281 2.745287 3.458859 34 H 4.751915 2.555470 4.535978 2.445102 1.987649 35 H 8.055857 2.595149 4.542207 6.111038 5.808416 36 H 3.760310 6.101427 2.211762 3.376369 3.651071 37 H 2.420218 9.163651 7.683583 5.207312 5.093113 38 H 4.391426 10.873400 8.821933 7.149126 7.051229 39 H 6.745555 12.868369 10.477526 9.429237 9.320823 40 H 7.153028 11.638758 8.233985 9.042311 9.004530 41 H 4.964248 9.356474 5.959877 6.598386 6.595101 42 H 4.925596 6.232331 2.333575 3.303848 4.066195 43 H 3.901423 6.727558 3.890447 2.531439 3.475028 6 7 8 9 10 6 N 0.000000 7 N 2.263314 0.000000 8 N 2.189827 1.352347 0.000000 9 N 8.014236 6.941230 6.032502 0.000000 10 N 15.565353 14.369740 13.531859 7.604845 0.000000 11 C 1.359468 1.320786 2.081814 8.019062 15.531073 12 C 1.320447 2.208033 1.347377 6.796030 14.314747 13 C 3.595857 2.432306 1.441572 4.672261 12.110592 14 C 4.353701 3.395876 2.484823 3.781249 11.377295 15 C 4.509497 3.317277 2.959230 4.650148 12.068017 16 C 4.494540 3.862363 3.571288 5.577827 12.915011 17 C 5.211335 4.490165 4.564240 6.615708 13.698680 18 C 5.916677 4.716958 5.058749 6.858346 13.674921 19 C 5.891734 4.249828 4.620357 6.147463 12.911024 20 C 5.220625 3.514659 3.597039 5.049243 12.123468 21 C 5.778258 4.610290 3.772950 2.380220 9.932879 22 C 6.745537 5.845192 4.850137 1.341438 8.902616 23 C 8.458511 7.972339 6.809324 2.306070 7.773109 24 C 8.870559 8.025128 7.000035 1.339832 6.859654 25 C 10.292748 9.333854 8.363587 2.437768 5.388412 26 C 11.282012 10.494835 9.444337 3.717465 4.831671 27 C 12.601952 11.718222 10.712723 4.859235 3.508432 28 C 13.016171 11.907571 11.018280 5.060973 2.592687 29 C 12.175899 10.903816 10.113581 4.216594 3.510774 30 C 10.807138 9.582272 8.763013 2.831623 4.832448 31 C 14.420214 13.259368 12.400567 6.459208 1.162702 32 H 2.151978 2.099744 3.124215 8.970440 16.450109 33 H 2.150768 3.234615 2.134355 6.582132 14.002368 34 H 4.305379 4.217348 3.692462 5.783970 13.143286 35 H 6.756210 5.620086 6.071591 7.777729 14.336351 36 H 6.287833 4.767866 4.186061 2.555730 9.728704 37 H 9.173122 8.868261 7.653595 3.342962 7.711510 38 H 11.123270 10.550206 9.414661 4.076714 5.630409 39 H 13.395180 12.620011 11.566704 5.822516 3.490160 40 H 12.678407 11.253009 10.568444 4.854835 3.493663 41 H 10.219627 8.841571 8.127922 2.469154 5.651263 42 H 4.206128 2.497056 2.051880 4.778837 11.985633 43 H 3.978074 3.230358 2.077189 4.556219 11.818883 11 12 13 14 15 11 C 0.000000 12 C 2.088886 0.000000 13 C 3.467917 2.519759 0.000000 14 C 4.330676 3.271555 1.549565 0.000000 15 C 4.198489 3.790613 2.563853 1.566286 0.000000 16 C 4.362163 3.991551 3.596328 2.567864 1.398682 17 C 4.869271 4.998262 4.741260 3.839977 2.400730 18 C 5.271924 5.757329 5.125032 4.370359 2.804081 19 C 5.099667 5.589661 4.447048 3.861043 2.421259 20 C 4.556647 4.673311 3.168840 2.590321 1.396070 21 C 5.682425 4.648741 2.495675 1.477736 2.430594 22 C 6.838871 5.520866 3.568929 2.569734 3.619901 23 C 8.822491 7.171094 5.628114 4.733239 5.848913 24 C 9.027840 7.602519 5.677783 4.793798 5.766029 25 C 10.391656 9.027243 6.997006 6.163187 7.041345 26 C 11.494598 9.989716 8.112504 7.297119 8.251754 27 C 12.761789 11.313330 9.348963 8.557290 9.447948 28 C 13.032563 11.758831 9.612161 8.842031 9.600098 29 C 12.077289 10.960173 8.697184 7.938549 8.587966 30 C 10.734089 9.590664 7.356474 6.564991 7.256981 31 C 14.406447 13.166731 10.984716 10.236757 10.954105 32 H 1.081732 3.133069 4.455484 5.288497 4.951825 33 H 3.149187 1.080263 2.850171 3.380847 4.185140 34 H 4.501399 3.759107 3.830987 2.795123 2.180144 35 H 6.068385 6.720278 6.200917 5.454591 3.888735 36 H 5.965457 5.259862 2.900896 2.194733 2.671301 37 H 9.645729 7.886197 6.539387 5.679000 6.811012 38 H 11.462654 9.820213 8.152947 7.343229 8.391156 39 H 13.625711 12.094271 10.227159 9.444290 10.380168 40 H 12.471809 11.504359 9.152324 8.432948 8.958924 41 H 10.035260 9.054279 6.726241 5.954747 6.520342 42 H 3.744788 3.333726 1.087925 2.177379 2.831359 43 H 4.104820 2.767018 1.092810 2.153595 3.496173 16 17 18 19 20 16 C 0.000000 17 C 1.387521 0.000000 18 C 2.433785 1.397172 0.000000 19 C 2.790345 2.387787 1.381570 0.000000 20 C 2.397755 2.730803 2.380182 1.367894 0.000000 21 C 3.548863 4.682492 4.984091 4.269166 2.997301 22 C 4.495026 5.664513 6.085191 5.482464 4.292047 23 C 6.438119 7.627728 8.226371 7.786406 6.662800 24 C 6.546997 7.629324 7.996592 7.389816 6.305923 25 C 7.852508 8.845324 9.092338 8.425639 7.419651 26 C 8.974927 10.004306 10.344886 9.746827 8.731866 27 C 10.200670 11.166927 11.416484 10.775135 9.816731 28 C 10.438258 11.302820 11.381736 10.648186 9.771676 29 C 9.497264 10.297356 10.261583 9.457888 8.623736 30 C 8.171253 9.028840 9.061382 8.275495 7.372869 31 C 11.798118 12.614596 12.632171 11.879526 11.055426 32 H 5.018426 5.267475 5.524211 5.423706 5.115859 33 H 4.320380 5.469775 6.375007 6.257373 5.257262 34 H 1.083497 2.129640 3.399419 3.872345 3.399269 35 H 3.399340 2.142519 1.089668 2.175965 3.384857 36 H 3.947488 4.861548 4.852163 3.901295 2.689525 37 H 7.295128 8.490109 9.167652 8.798901 7.691104 38 H 9.019805 10.117998 10.596654 10.085956 9.027923 39 H 11.082378 12.073043 12.383130 11.783813 10.813939 40 H 9.912774 10.614829 10.438616 9.571875 8.829170 41 H 7.505335 8.294262 8.212933 7.354387 6.491285 42 H 4.063889 5.021560 5.107829 4.183616 2.928177 43 H 4.461434 5.698902 6.166643 5.496319 4.182493 21 22 23 24 25 21 C 0.000000 22 C 1.383086 0.000000 23 C 3.794917 2.427360 0.000000 24 C 3.531135 2.225644 1.402949 0.000000 25 C 4.809035 3.607045 2.554379 1.471492 0.000000 26 C 6.027375 4.732679 3.021146 2.508764 1.401770 27 C 7.225839 5.990157 4.406147 3.778153 2.422150 28 C 7.420378 6.334817 5.219548 4.266999 2.795726 29 C 6.475560 5.550966 4.971652 3.758214 2.422522 30 C 5.109321 4.166423 3.795921 2.479246 1.402382 31 C 8.800350 7.749006 6.624220 5.696962 4.225711 32 H 6.611857 7.820489 9.862054 10.022781 11.367333 33 H 4.657756 5.281618 6.618135 7.222596 8.667137 34 H 3.877513 4.599973 6.246628 6.585670 7.955466 35 H 6.016522 7.075000 9.162957 8.899986 9.933399 36 H 1.085117 2.089822 4.462043 3.871088 4.928280 37 H 4.841351 3.490270 1.081588 2.238173 2.942771 38 H 6.210966 4.848520 2.716118 2.747706 2.167539 39 H 8.161065 6.879238 5.060268 4.654471 3.405768 40 H 6.956384 6.192507 5.917069 4.626277 3.406633 41 H 4.479006 3.777135 4.069949 2.669147 2.149524 42 H 2.698359 3.894870 6.102345 5.910630 7.104543 43 H 2.768844 3.485243 5.213693 5.385795 6.699298 26 27 28 29 30 26 C 0.000000 27 C 1.386112 0.000000 28 C 2.411053 1.401681 0.000000 29 C 2.792306 2.429480 1.402301 0.000000 30 C 2.417977 2.791459 2.410452 1.385300 0.000000 31 C 3.717594 2.451084 1.429986 2.452948 3.717882 32 H 12.501925 13.752909 13.975329 12.976339 11.647199 33 H 9.515615 10.867273 11.428830 10.740483 9.372037 34 H 8.962863 10.243989 10.622150 9.794674 8.448820 35 H 11.182175 12.207236 12.118402 10.981317 9.836545 36 H 6.255844 7.327814 7.316730 6.224003 4.924852 37 H 2.888527 4.222083 5.270632 5.308471 4.318742 38 H 1.084615 2.129605 3.386291 3.876791 3.408903 39 H 2.147933 1.084413 2.158597 3.411530 3.875859 40 H 3.876864 3.411431 2.159049 1.084572 2.147947 41 H 3.397031 3.875540 3.396772 2.146249 1.084142 42 H 8.305519 9.456017 9.568557 8.551637 7.265257 43 H 7.705129 8.955727 9.317248 8.510358 7.185987 31 32 33 34 35 31 C 0.000000 32 H 15.335418 0.000000 33 H 12.847287 4.165055 0.000000 34 H 12.008894 5.230260 3.864119 0.000000 35 H 13.324937 6.174573 7.360362 4.265362 0.000000 36 H 8.634045 6.800841 5.438034 4.512987 5.831284 37 H 6.602639 10.700671 7.227470 6.994422 10.088497 38 H 4.578779 12.499722 9.242462 8.878317 11.463307 39 H 2.673213 14.635988 11.582256 11.057452 13.175373 40 H 2.675665 13.320804 11.371617 10.310743 11.099492 41 H 4.596261 10.902597 8.947492 7.897331 8.974374 42 H 10.891642 4.587154 3.832524 4.533068 6.146025 43 H 10.691613 5.132330 2.761996 4.515947 7.249885 36 37 38 39 40 36 H 0.000000 37 H 5.540568 0.000000 38 H 6.611601 2.217549 0.000000 39 H 8.328954 4.664406 2.451697 0.000000 40 H 6.547255 6.333539 4.961314 4.306301 0.000000 41 H 4.115785 4.802503 4.303010 4.959950 2.479029 42 H 2.677145 7.077168 8.476049 10.387331 8.890995 43 H 3.314816 6.043914 7.664181 9.775615 9.044118 41 42 43 41 H 0.000000 42 H 6.529270 0.000000 43 H 6.677645 1.782203 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149744 0.0583518 0.0552056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4805715654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.003359 -0.001964 0.001184 Rot= 1.000000 0.000034 -0.000009 -0.000124 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= 37150083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2321 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2905 229. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297110 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013685 -0.000019444 -0.000026251 2 9 0.000001875 0.000012272 0.000018838 3 9 0.000013440 0.000020631 0.000017433 4 8 -0.000009436 -0.000006633 -0.000016026 5 1 0.000003486 -0.000003553 0.000013216 6 7 -0.000010599 -0.000007404 0.000027775 7 7 -0.000000329 0.000012999 0.000009077 8 7 -0.000018470 0.000015219 0.000015946 9 7 -0.000008147 -0.000007726 -0.000006400 10 7 -0.000001922 0.000000318 0.000004002 11 6 0.000000652 -0.000017802 0.000009131 12 6 0.000015082 -0.000014155 -0.000045724 13 6 0.000026438 0.000004321 -0.000020151 14 6 0.000045440 -0.000010120 -0.000002217 15 6 -0.000028574 0.000025233 -0.000023947 16 6 -0.000013871 -0.000016297 0.000003926 17 6 0.000003817 -0.000033397 -0.000010135 18 6 -0.000004071 0.000035953 0.000002435 19 6 0.000012582 -0.000022204 0.000001121 20 6 -0.000034438 -0.000005247 -0.000017388 21 6 -0.000016952 0.000021505 0.000025110 22 6 -0.000006609 0.000022702 -0.000000872 23 6 -0.000010071 0.000010107 0.000042924 24 6 0.000013931 -0.000017297 -0.000035126 25 6 0.000001908 -0.000016657 0.000007744 26 6 -0.000007208 0.000001517 0.000020703 27 6 0.000007443 -0.000023671 -0.000013607 28 6 -0.000007962 0.000016387 0.000020543 29 6 0.000006436 -0.000005262 -0.000020300 30 6 -0.000001976 0.000032147 0.000019932 31 6 0.000013418 -0.000006075 -0.000017214 32 1 -0.000004329 0.000001156 0.000006035 33 1 0.000000506 0.000001614 -0.000008197 34 1 0.000010719 0.000004800 0.000001125 35 1 0.000004851 0.000000082 0.000001525 36 1 0.000003579 -0.000006966 -0.000006159 37 1 0.000003312 0.000006396 -0.000001120 38 1 -0.000001615 0.000004799 0.000002341 39 1 0.000001888 0.000000589 -0.000000710 40 1 0.000001639 0.000000844 -0.000000145 41 1 0.000000757 -0.000004523 0.000002905 42 1 -0.000009823 -0.000008360 0.000000904 43 1 -0.000010479 0.000001203 -0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045724 RMS 0.000015305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039500 RMS 0.000008223 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= -9.47D-08 DEPred=-8.42D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 7.23D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00113 0.00272 0.00818 0.00968 0.01179 Eigenvalues --- 0.01202 0.01484 0.01553 0.01711 0.01761 Eigenvalues --- 0.01786 0.01829 0.01988 0.02022 0.02063 Eigenvalues --- 0.02064 0.02100 0.02127 0.02133 0.02168 Eigenvalues --- 0.02172 0.02177 0.02198 0.02206 0.02208 Eigenvalues --- 0.02252 0.02286 0.02301 0.02355 0.02440 Eigenvalues --- 0.02484 0.02522 0.02536 0.03476 0.04465 Eigenvalues --- 0.05506 0.06340 0.06678 0.06955 0.07383 Eigenvalues --- 0.08052 0.08391 0.09552 0.12237 0.12947 Eigenvalues --- 0.15792 0.15929 0.15976 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16074 0.16251 Eigenvalues --- 0.16439 0.17621 0.20271 0.22034 0.22059 Eigenvalues --- 0.22587 0.22981 0.23516 0.23589 0.23752 Eigenvalues --- 0.23881 0.24010 0.24662 0.24917 0.24960 Eigenvalues --- 0.24998 0.25048 0.25369 0.25844 0.26111 Eigenvalues --- 0.27663 0.28083 0.31043 0.32612 0.34297 Eigenvalues --- 0.34428 0.34598 0.34953 0.35160 0.35316 Eigenvalues --- 0.35358 0.35380 0.35444 0.35518 0.35724 Eigenvalues --- 0.35810 0.35872 0.36284 0.36716 0.38424 Eigenvalues --- 0.40124 0.41076 0.41512 0.42089 0.42357 Eigenvalues --- 0.43382 0.44422 0.44439 0.45398 0.46266 Eigenvalues --- 0.46554 0.46618 0.46790 0.47513 0.48973 Eigenvalues --- 0.49014 0.50216 0.51499 0.52074 0.53535 Eigenvalues --- 0.53811 0.54355 0.55103 0.56650 0.58710 Eigenvalues --- 0.61222 0.70873 1.26568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.05615101D-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: 1.47027 0.10072 -0.71170 0.14071 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00175374 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000183 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 3.35098 0.00002 -0.00012 0.00007 -0.00004 3.35094 R2 3.18886 0.00003 -0.00000 0.00009 0.00009 3.18895 R3 2.54512 -0.00002 0.00002 -0.00004 -0.00002 2.54510 R4 2.59061 0.00003 -0.00008 0.00002 -0.00006 2.59055 R5 1.82724 -0.00000 0.00003 -0.00001 0.00003 1.82727 R6 2.66222 0.00001 -0.00013 0.00003 -0.00010 2.66212 R7 2.56902 -0.00000 -0.00002 -0.00000 -0.00003 2.56900 R8 2.49528 -0.00004 0.00003 -0.00004 -0.00001 2.49528 R9 2.55557 -0.00001 -0.00001 0.00000 -0.00001 2.55555 R10 2.49592 0.00000 0.00001 0.00000 0.00001 2.49594 R11 2.54617 0.00003 -0.00003 0.00004 0.00001 2.54619 R12 2.72418 -0.00002 0.00003 -0.00003 -0.00000 2.72417 R13 2.53495 -0.00001 0.00000 -0.00002 -0.00002 2.53493 R14 2.53192 -0.00000 0.00001 0.00002 0.00003 2.53194 R15 2.19719 0.00000 -0.00001 0.00000 -0.00000 2.19718 R16 2.04418 -0.00001 0.00001 -0.00001 -0.00000 2.04418 R17 2.04140 -0.00001 0.00001 -0.00001 -0.00000 2.04140 R18 2.92825 -0.00000 -0.00002 -0.00001 -0.00003 2.92823 R19 2.05588 -0.00001 0.00002 -0.00002 -0.00001 2.05587 R20 2.06511 -0.00001 0.00002 -0.00002 0.00001 2.06512 R21 2.95985 0.00003 0.00011 0.00008 0.00020 2.96005 R22 2.79252 0.00002 -0.00008 0.00005 -0.00003 2.79248 R23 2.64313 -0.00000 0.00004 -0.00002 0.00002 2.64314 R24 2.63819 0.00000 -0.00002 -0.00000 -0.00002 2.63817 R25 2.62203 -0.00000 -0.00001 -0.00000 -0.00001 2.62202 R26 2.04751 -0.00001 0.00001 -0.00001 -0.00000 2.04751 R27 2.64027 0.00003 -0.00003 0.00006 0.00002 2.64030 R28 2.61079 -0.00001 -0.00002 -0.00004 -0.00006 2.61073 R29 2.05917 -0.00000 0.00001 -0.00001 -0.00000 2.05917 R30 2.58494 -0.00002 0.00006 -0.00005 0.00000 2.58495 R31 2.61365 -0.00000 0.00003 0.00001 0.00005 2.61370 R32 2.05057 -0.00001 0.00001 -0.00002 -0.00001 2.05057 R33 2.65119 -0.00002 0.00002 -0.00006 -0.00003 2.65116 R34 2.04390 -0.00001 0.00001 -0.00001 -0.00000 2.04390 R35 2.78072 0.00002 -0.00002 0.00005 0.00003 2.78075 R36 2.64896 0.00001 -0.00000 0.00001 0.00001 2.64897 R37 2.65012 0.00002 -0.00001 0.00003 0.00002 2.65013 R38 2.61937 -0.00002 -0.00000 -0.00002 -0.00002 2.61935 R39 2.04963 -0.00001 0.00001 -0.00001 -0.00001 2.04962 R40 2.64879 0.00001 -0.00002 0.00002 0.00001 2.64880 R41 2.04924 -0.00000 0.00001 -0.00000 0.00001 2.04925 R42 2.64996 0.00001 -0.00002 0.00001 -0.00001 2.64996 R43 2.70228 -0.00002 0.00003 -0.00004 -0.00000 2.70228 R44 2.61784 -0.00002 0.00002 -0.00003 -0.00001 2.61783 R45 2.04954 0.00000 0.00001 0.00000 0.00001 2.04955 R46 2.04873 -0.00000 0.00000 -0.00001 -0.00000 2.04873 A1 1.55409 -0.00001 0.00002 -0.00001 0.00001 1.55411 A2 1.90482 0.00001 0.00001 0.00001 0.00002 1.90484 A3 1.78744 -0.00000 -0.00001 0.00001 -0.00000 1.78743 A4 1.78536 -0.00001 -0.00002 0.00001 -0.00001 1.78535 A5 1.91541 -0.00000 0.00003 -0.00002 0.00000 1.91541 A6 2.11215 -0.00001 0.00003 -0.00003 -0.00000 2.11215 A7 2.25510 0.00001 -0.00006 0.00006 -0.00000 2.25510 A8 1.95847 0.00000 0.00000 0.00002 0.00002 1.95849 A9 2.01091 0.00001 0.00002 -0.00001 0.00001 2.01092 A10 2.15116 -0.00000 -0.00002 0.00002 0.00000 2.15116 A11 2.12110 -0.00001 -0.00000 -0.00001 -0.00002 2.12108 A12 1.92565 0.00000 -0.00001 0.00001 -0.00000 1.92565 A13 2.21585 -0.00001 -0.00003 -0.00002 -0.00005 2.21580 A14 2.14169 0.00000 0.00004 0.00001 0.00005 2.14174 A15 1.95996 -0.00000 -0.00001 0.00002 0.00001 1.95997 A16 1.87800 0.00001 -0.00001 0.00003 0.00003 1.87802 A17 1.90798 0.00000 -0.00006 0.00003 -0.00002 1.90795 A18 1.92084 -0.00000 0.00003 -0.00004 -0.00002 1.92082 A19 1.88372 -0.00001 0.00004 -0.00006 -0.00002 1.88370 A20 1.91324 0.00000 0.00001 0.00002 0.00002 1.91326 A21 1.83649 -0.00001 0.00010 -0.00005 0.00005 1.83654 A22 1.95287 0.00000 0.00003 -0.00008 -0.00004 1.95283 A23 1.95705 0.00000 0.00010 -0.00000 0.00010 1.95714 A24 1.93277 0.00001 -0.00005 0.00005 0.00000 1.93277 A25 1.93786 0.00001 0.00005 0.00010 0.00015 1.93801 A26 1.84890 -0.00001 -0.00022 -0.00002 -0.00025 1.84865 A27 2.09272 -0.00001 -0.00001 -0.00008 -0.00009 2.09263 A28 2.12661 0.00000 -0.00001 0.00003 0.00002 2.12663 A29 2.06253 0.00001 0.00002 0.00005 0.00007 2.06260 A30 2.07701 -0.00001 -0.00003 -0.00001 -0.00003 2.07698 A31 2.13577 -0.00000 0.00011 -0.00008 0.00004 2.13581 A32 2.06878 0.00001 -0.00009 0.00008 -0.00001 2.06877 A33 2.06509 0.00000 -0.00000 0.00001 0.00001 2.06511 A34 2.09005 -0.00000 -0.00002 -0.00001 -0.00002 2.09003 A35 2.12669 -0.00000 0.00002 -0.00001 0.00001 2.12669 A36 2.06780 -0.00000 0.00000 -0.00004 -0.00004 2.06776 A37 2.06747 0.00000 0.00002 0.00003 0.00005 2.06752 A38 2.14630 -0.00000 -0.00003 0.00001 -0.00002 2.14629 A39 2.09304 0.00001 0.00001 0.00010 0.00011 2.09314 A40 2.05403 0.00001 0.00002 0.00007 0.00008 2.05411 A41 2.09345 -0.00001 0.00002 0.00001 0.00003 2.09348 A42 2.13499 -0.00000 -0.00003 -0.00008 -0.00011 2.13488 A43 2.23101 -0.00001 0.00003 -0.00002 0.00001 2.23102 A44 2.04193 -0.00000 0.00002 -0.00002 0.00000 2.04194 A45 2.01022 0.00001 -0.00005 0.00004 -0.00002 2.01020 A46 1.96626 -0.00000 0.00002 -0.00002 -0.00000 1.96626 A47 2.19059 -0.00000 0.00002 -0.00001 0.00001 2.19060 A48 2.12509 0.00001 -0.00003 0.00002 -0.00001 2.12508 A49 1.94880 -0.00000 -0.00002 -0.00002 -0.00003 1.94877 A50 2.09912 0.00000 -0.00006 0.00002 -0.00004 2.09908 A51 2.23523 0.00000 0.00008 -0.00000 0.00007 2.23530 A52 1.99710 0.00001 -0.00002 0.00003 0.00001 1.99710 A53 2.09754 0.00000 -0.00005 -0.00000 -0.00005 2.09748 A54 2.18850 -0.00001 0.00007 -0.00003 0.00005 2.18855 A55 2.12289 0.00001 0.00002 0.00002 0.00004 2.12293 A56 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08076 A57 2.07953 -0.00000 -0.00002 -0.00002 -0.00004 2.07949 A58 2.10558 0.00000 0.00001 0.00001 0.00002 2.10561 A59 2.10831 0.00000 0.00001 -0.00000 0.00001 2.10832 A60 2.06928 -0.00000 -0.00002 -0.00001 -0.00003 2.06924 A61 2.08973 -0.00000 0.00001 -0.00000 0.00001 2.08974 A62 2.09949 0.00000 -0.00000 0.00001 0.00000 2.09949 A63 2.09397 0.00000 -0.00001 -0.00000 -0.00001 2.09396 A64 2.09605 0.00000 -0.00002 -0.00001 -0.00002 2.09603 A65 2.09263 -0.00000 0.00001 -0.00000 0.00001 2.09264 A66 2.09450 0.00000 0.00000 0.00001 0.00001 2.09452 A67 2.08910 0.00000 0.00001 0.00001 0.00002 2.08912 A68 2.09358 0.00000 -0.00001 -0.00000 -0.00001 2.09357 A69 2.10050 -0.00000 -0.00000 -0.00000 -0.00001 2.10050 A70 2.10637 0.00000 0.00001 0.00000 0.00001 2.10638 A71 2.07853 -0.00000 0.00001 -0.00002 -0.00001 2.07852 A72 2.09828 0.00000 -0.00002 0.00001 -0.00000 2.09828 A73 3.14137 -0.00000 0.00003 -0.00003 -0.00000 3.14137 A74 3.14145 -0.00001 -0.00021 0.00021 -0.00001 3.14145 D1 -0.00618 0.00000 0.00008 -0.00006 0.00003 -0.00615 D2 3.08238 -0.00000 0.00020 -0.00020 0.00000 3.08238 D3 0.00050 -0.00000 -0.00002 0.00005 0.00004 0.00054 D4 3.13386 0.00000 0.00019 0.00004 0.00024 3.13410 D5 -2.88362 -0.00001 0.00040 -0.00050 -0.00010 -2.88372 D6 -0.78360 -0.00000 0.00042 -0.00051 -0.00009 -0.78369 D7 1.29106 -0.00001 0.00022 -0.00059 -0.00036 1.29069 D8 0.00241 -0.00000 -0.00009 0.00009 -0.00000 0.00241 D9 3.13663 0.00000 -0.00001 0.00000 -0.00001 3.13662 D10 -0.00470 0.00000 0.00004 -0.00001 0.00003 -0.00467 D11 3.13818 0.00000 -0.00000 -0.00001 -0.00002 3.13816 D12 -0.00376 0.00000 -0.00006 0.00011 0.00004 -0.00372 D13 -3.11342 -0.00000 0.00004 -0.00000 0.00003 -3.11339 D14 0.00082 0.00000 0.00009 -0.00012 -0.00003 0.00079 D15 -3.13354 -0.00000 0.00002 -0.00004 -0.00002 -3.13356 D16 0.00562 -0.00000 0.00001 -0.00006 -0.00005 0.00558 D17 -3.13719 -0.00000 0.00005 -0.00006 -0.00000 -3.13720 D18 3.11190 -0.00000 -0.00009 0.00005 -0.00004 3.11186 D19 -0.03092 0.00000 -0.00005 0.00006 0.00001 -0.03092 D20 1.78310 0.00000 -0.00011 0.00012 0.00001 1.78311 D21 -0.33332 0.00000 -0.00013 0.00013 0.00000 -0.33331 D22 -2.40992 -0.00000 -0.00011 0.00008 -0.00003 -2.40995 D23 -1.31970 0.00000 0.00001 -0.00001 -0.00000 -1.31971 D24 2.84707 0.00000 -0.00002 0.00001 -0.00001 2.84706 D25 0.77046 -0.00001 0.00001 -0.00005 -0.00004 0.77042 D26 0.01035 -0.00000 -0.00013 0.00004 -0.00009 0.01026 D27 -3.08048 0.00000 -0.00024 0.00018 -0.00006 -3.08054 D28 -0.01015 -0.00000 0.00012 -0.00000 0.00012 -0.01003 D29 -3.14145 -0.00000 0.00003 -0.00002 0.00001 -3.14144 D30 1.13931 -0.00000 -0.00003 -0.00017 -0.00020 1.13912 D31 -0.97392 -0.00000 -0.00010 -0.00008 -0.00018 -0.97409 D32 -3.02281 -0.00000 0.00018 -0.00015 0.00003 -3.02278 D33 -3.05220 0.00000 -0.00003 -0.00014 -0.00017 -3.05237 D34 1.11775 -0.00000 -0.00010 -0.00005 -0.00015 1.11760 D35 -0.93114 0.00000 0.00018 -0.00012 0.00006 -0.93108 D36 -0.96492 -0.00000 0.00002 -0.00018 -0.00016 -0.96508 D37 -3.07815 -0.00000 -0.00005 -0.00009 -0.00014 -3.07829 D38 1.15614 0.00000 0.00023 -0.00016 0.00007 1.15621 D39 -0.04541 -0.00000 0.00009 -0.00002 0.00007 -0.04534 D40 -3.13056 -0.00000 0.00010 -0.00007 0.00003 -3.13053 D41 1.99747 -0.00001 0.00020 -0.00009 0.00011 1.99758 D42 -1.08768 -0.00001 0.00021 -0.00014 0.00007 -1.08761 D43 -2.18301 0.00000 0.00010 0.00004 0.00014 -2.18287 D44 1.01503 0.00000 0.00010 -0.00000 0.00010 1.01513 D45 0.10708 0.00000 -0.00074 0.00031 -0.00044 0.10664 D46 -3.02692 0.00000 -0.00046 0.00027 -0.00019 -3.02712 D47 -1.94178 0.00001 -0.00096 0.00031 -0.00066 -1.94244 D48 1.20741 0.00001 -0.00068 0.00026 -0.00042 1.20699 D49 2.24201 -0.00000 -0.00079 0.00020 -0.00059 2.24142 D50 -0.89199 -0.00000 -0.00051 0.00016 -0.00035 -0.89234 D51 -3.10981 0.00000 -0.00003 0.00008 0.00005 -3.10976 D52 -0.03033 -0.00000 -0.00009 -0.00003 -0.00012 -0.03045 D53 -0.02261 0.00000 -0.00004 0.00012 0.00009 -0.02252 D54 3.05687 -0.00000 -0.00010 0.00001 -0.00009 3.05678 D55 0.05787 -0.00000 0.00012 -0.00016 -0.00004 0.05783 D56 -3.12428 -0.00001 0.00013 -0.00018 -0.00005 -3.12433 D57 -3.02821 -0.00000 0.00012 -0.00020 -0.00007 -3.02829 D58 0.07282 -0.00001 0.00014 -0.00023 -0.00008 0.07273 D59 3.14025 0.00000 -0.00007 0.00011 0.00004 3.14029 D60 -0.05745 0.00000 -0.00009 0.00003 -0.00006 -0.05751 D61 0.05836 0.00001 -0.00001 0.00022 0.00021 0.05857 D62 -3.13934 0.00001 -0.00003 0.00014 0.00011 -3.13923 D63 -3.10965 -0.00000 0.00009 -0.00018 -0.00009 -3.10974 D64 0.09105 -0.00000 0.00017 -0.00015 0.00002 0.09108 D65 0.08884 -0.00000 0.00011 -0.00010 0.00001 0.08885 D66 -2.99365 -0.00000 0.00019 -0.00007 0.00013 -2.99352 D67 -0.03870 -0.00000 -0.00000 0.00000 0.00000 -0.03870 D68 3.04094 -0.00000 -0.00009 -0.00003 -0.00012 3.04083 D69 3.05837 0.00000 -0.00011 0.00014 0.00003 3.05840 D70 -0.04177 0.00001 -0.00013 0.00017 0.00004 -0.04173 D71 0.07827 0.00001 0.00036 0.00018 0.00055 0.07881 D72 -3.12089 0.00000 0.00049 0.00003 0.00052 -3.12037 D73 -3.07080 0.00001 0.00009 0.00022 0.00031 -3.07049 D74 0.01323 0.00000 0.00021 0.00007 0.00028 0.01351 D75 0.00534 0.00000 -0.00005 -0.00004 -0.00010 0.00524 D76 3.13601 0.00000 0.00004 -0.00002 0.00002 3.13603 D77 -3.12722 -0.00000 -0.00028 -0.00003 -0.00031 -3.12754 D78 0.00345 -0.00000 -0.00018 -0.00001 -0.00020 0.00325 D79 -3.07124 -0.00001 -0.00232 -0.00019 -0.00251 -3.07375 D80 0.07020 -0.00001 -0.00223 -0.00020 -0.00243 0.06777 D81 0.08185 -0.00001 -0.00242 -0.00021 -0.00263 0.07922 D82 -3.05989 -0.00001 -0.00233 -0.00022 -0.00256 -3.06245 D83 -3.13884 -0.00000 0.00000 -0.00001 -0.00001 -3.13884 D84 0.00878 -0.00000 -0.00018 -0.00002 -0.00020 0.00858 D85 0.00290 -0.00000 -0.00008 0.00000 -0.00008 0.00282 D86 -3.13267 -0.00000 -0.00027 -0.00001 -0.00027 -3.13294 D87 3.13912 0.00000 -0.00001 0.00001 0.00000 3.13913 D88 -0.00122 -0.00000 -0.00002 0.00000 -0.00002 -0.00124 D89 -0.00261 0.00000 0.00007 -0.00000 0.00007 -0.00254 D90 3.14022 0.00000 0.00007 -0.00001 0.00006 3.14028 D91 -0.00106 0.00000 0.00004 0.00000 0.00004 -0.00103 D92 -3.14066 -0.00000 -0.00002 -0.00000 -0.00003 -3.14069 D93 3.13464 0.00000 0.00021 0.00001 0.00022 3.13486 D94 -0.00496 0.00000 0.00015 0.00000 0.00016 -0.00480 D95 -0.00110 0.00000 0.00002 -0.00000 0.00002 -0.00108 D96 3.14125 0.00000 -0.00001 -0.00001 -0.00002 3.14123 D97 3.13850 0.00000 0.00008 0.00000 0.00008 3.13858 D98 -0.00233 0.00000 0.00005 0.00000 0.00005 -0.00228 D99 0.00139 -0.00000 -0.00003 0.00001 -0.00002 0.00136 D100 -3.14099 0.00000 -0.00001 0.00001 -0.00001 -3.14099 D101 -3.14097 -0.00000 0.00000 0.00001 0.00001 -3.14096 D102 -0.00015 -0.00000 0.00002 0.00001 0.00003 -0.00013 D103 0.00049 -0.00000 -0.00002 -0.00000 -0.00002 0.00047 D104 3.14082 0.00000 -0.00001 0.00000 -0.00001 3.14082 D105 -3.14032 -0.00000 -0.00004 -0.00000 -0.00004 -3.14036 D106 0.00001 -0.00000 -0.00003 0.00000 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.010771 0.000006 NO RMS Displacement 0.001754 0.000004 NO Predicted change in Energy=-5.188817D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.185743 5.350028 7.721751 2 9 0 -0.345873 7.427159 1.450189 3 9 0 2.948011 10.164317 4.810758 4 8 0 2.715783 5.927473 5.037660 5 1 0 1.768320 5.740939 4.987571 6 7 0 5.183757 6.076482 1.635494 7 7 0 4.919502 8.141718 2.522945 8 7 0 4.749988 7.191161 3.469800 9 7 0 1.877918 7.722270 8.748498 10 7 0 -0.093066 9.155312 15.952305 11 6 0 5.177197 7.422576 1.445484 12 6 0 4.906916 5.970117 2.922201 13 6 0 4.409966 7.545139 4.825236 14 6 0 2.908016 7.319795 5.132605 15 6 0 2.010148 8.103899 4.116439 16 6 0 1.193391 7.403371 3.222847 17 6 0 0.434545 8.115544 2.305155 18 6 0 0.411750 9.512493 2.293330 19 6 0 1.250912 10.192249 3.154951 20 6 0 2.044931 9.496512 4.024792 21 6 0 2.556253 7.840539 6.470044 22 6 0 2.198433 7.118632 7.594238 23 6 0 1.754059 5.498491 9.346353 24 6 0 1.635837 6.842793 9.729877 25 6 0 1.267549 7.316561 11.073472 26 6 0 1.086121 6.427949 12.142315 27 6 0 0.736037 6.896509 13.398965 28 6 0 0.562657 8.272155 13.604525 29 6 0 0.744132 9.170113 12.542840 30 6 0 1.093648 8.691037 11.290894 31 6 0 0.201069 8.759400 14.899401 32 1 0 5.373887 7.887520 0.488779 33 1 0 4.811960 5.057798 3.492838 34 1 0 1.173027 6.320833 3.182064 35 1 0 -0.306471 10.014661 1.645754 36 1 0 2.569705 8.917966 6.598274 37 1 0 1.597157 4.615946 9.951601 38 1 0 1.221566 5.360478 12.006146 39 1 0 0.597946 6.204065 14.222016 40 1 0 0.609930 10.234129 12.704592 41 1 0 1.235392 9.377591 10.463904 42 1 0 4.666414 8.593013 4.965825 43 1 0 4.990837 6.929266 5.516272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075030 0.000000 3 F 5.677350 5.443815 0.000000 4 O 2.796199 4.949014 4.249266 0.000000 5 H 2.793348 4.452665 4.581397 0.966948 0.000000 6 N 6.823368 5.695215 5.638373 4.205691 4.797314 7 N 6.503426 5.420846 3.634800 4.010367 4.665626 8 N 5.295679 5.486559 3.726250 2.862357 3.646522 9 N 2.603170 7.635290 4.755469 4.206380 4.252323 10 N 9.349608 14.606910 11.593115 11.723398 11.633920 11 C 7.255052 5.523073 4.879701 4.604087 5.195645 12 C 5.552025 5.646378 4.999527 3.045989 3.764181 13 C 4.260925 5.832913 2.999602 2.352069 3.203090 14 C 3.332467 4.915232 2.862951 1.408733 1.952621 15 C 4.540145 3.621836 2.367908 2.466455 2.530007 16 C 5.043918 2.347812 3.636340 2.790967 2.491681 17 C 6.328846 1.346808 4.097930 4.178312 3.822704 18 C 7.066889 2.373499 3.632483 5.068755 4.829475 19 C 6.721360 3.619621 2.371206 4.886589 4.841525 20 C 5.557038 4.077591 1.370860 3.770145 3.886874 21 C 2.811884 5.813103 2.882125 2.395203 2.688286 22 C 1.773240 6.657178 4.193546 2.867508 2.979555 23 C 1.687520 8.395171 6.615669 4.435513 4.365543 24 C 2.561896 8.533575 6.078820 4.901122 4.870431 25 C 3.993039 9.758224 7.082037 6.360658 6.306468 26 C 4.681075 10.833771 8.436753 7.306326 7.219954 27 C 6.060033 12.009387 9.451386 8.646956 8.552923 28 C 6.766111 12.217501 9.305941 9.139183 9.061599 29 C 6.317767 11.281530 8.101273 8.410104 8.360041 30 C 5.009370 10.025422 6.899375 7.026489 6.992148 31 C 8.190324 13.526098 10.549891 10.563973 10.479110 32 H 8.301747 5.818238 5.454189 5.621354 6.151996 33 H 4.986595 6.032374 5.593546 2.745318 3.458997 34 H 4.751507 2.555465 4.536031 2.445008 1.987589 35 H 8.055289 2.595181 4.542169 6.110986 5.808373 36 H 3.760293 6.101302 2.211723 3.376375 3.651038 37 H 2.420235 9.162548 7.683585 5.207517 5.092788 38 H 4.391558 10.869971 8.822193 7.149403 7.050112 39 H 6.745659 12.864926 10.477508 9.429429 9.319830 40 H 7.153064 11.638480 8.233111 9.042331 9.004612 41 H 4.964255 9.356904 5.959032 6.598409 6.595413 42 H 4.926034 6.232330 2.333656 3.303820 4.066171 43 H 3.902139 6.727660 3.890558 2.531508 3.475092 6 7 8 9 10 6 N 0.000000 7 N 2.263316 0.000000 8 N 2.189828 1.352341 0.000000 9 N 8.014488 6.941518 6.032869 0.000000 10 N 15.565833 14.370140 13.532406 7.604817 0.000000 11 C 1.359454 1.320794 2.081806 8.019293 15.531449 12 C 1.320443 2.208034 1.347383 6.796367 14.315339 13 C 3.595854 2.432298 1.441570 4.672753 12.111219 14 C 4.353689 3.395873 2.484819 3.781239 11.377238 15 C 4.509690 3.317377 2.959385 4.649634 12.067175 16 C 4.494813 3.862501 3.571470 5.577014 12.913689 17 C 5.211644 4.490318 4.564420 6.614730 13.696869 18 C 5.917006 4.717157 5.058949 6.857385 13.672967 19 C 5.891991 4.250018 4.620518 6.146682 12.909446 20 C 5.220880 3.514850 3.597220 5.048685 12.122418 21 C 5.778282 4.610340 3.773013 2.380227 9.932815 22 C 6.745730 5.845419 4.850431 1.341426 8.902602 23 C 8.458975 7.972802 6.809890 2.306072 7.773211 24 C 8.870964 8.025554 7.000561 1.339846 6.859699 25 C 10.293197 9.334299 8.364145 2.437756 5.388441 26 C 11.283060 10.495908 9.445577 3.717554 4.831668 27 C 12.602933 11.719203 10.713867 4.859282 3.508440 28 C 13.016653 11.908002 11.018845 5.060957 2.592684 29 C 12.175838 10.903651 10.113515 4.216486 3.510779 30 C 10.807018 9.582057 8.762874 2.831496 4.832453 31 C 14.420696 13.259781 12.401121 6.459185 1.162699 32 H 2.151967 2.099741 3.124204 8.970621 16.450395 33 H 2.150739 3.234628 2.134388 6.582551 14.003116 34 H 4.305525 4.217361 3.692549 5.783259 13.142159 35 H 6.756624 5.620336 6.071827 7.776605 14.333926 36 H 6.287805 4.767852 4.186029 2.555723 9.728545 37 H 9.173576 8.868707 7.654137 3.342982 7.711754 38 H 11.124839 10.551830 9.416494 4.076903 5.630382 39 H 13.396510 12.621354 11.568230 5.822600 3.490167 40 H 12.677967 11.252400 10.567928 4.854679 3.493665 41 H 10.218989 8.840751 8.127137 2.468916 5.651261 42 H 4.206148 2.497075 2.051893 4.779384 11.986308 43 H 3.978052 3.230345 2.077172 4.557017 11.819989 11 12 13 14 15 11 C 0.000000 12 C 2.088871 0.000000 13 C 3.467909 2.519762 0.000000 14 C 4.330659 3.271562 1.549551 0.000000 15 C 4.198619 3.790844 2.563930 1.566391 0.000000 16 C 4.362350 3.991850 3.596401 2.567897 1.398691 17 C 4.869495 4.998571 4.741323 3.840020 2.400710 18 C 5.272198 5.757640 5.125110 4.370440 2.804056 19 C 5.099909 5.589896 4.447096 3.861101 2.421178 20 C 4.556878 4.673557 3.168905 2.590418 1.396059 21 C 5.682450 4.648794 2.495777 1.477719 2.430442 22 C 6.839049 5.521132 3.569336 2.569750 3.619571 23 C 8.822908 7.171658 5.628775 4.733333 5.848567 24 C 9.028208 7.603024 5.678431 4.793838 5.765517 25 C 10.392051 9.027797 6.997676 6.163201 7.040715 26 C 11.495581 9.990926 8.113920 7.297310 8.250899 27 C 12.762694 11.314461 9.350257 8.557417 9.447034 28 C 13.032960 11.759423 9.612817 8.842010 9.599340 29 C 12.077138 10.960176 8.697142 7.938366 8.587424 30 C 10.733893 9.590591 7.356342 6.564812 7.256549 31 C 14.406833 13.167324 10.985355 10.236715 10.953297 32 H 1.081732 3.133056 4.455472 5.288473 4.951916 33 H 3.149163 1.080263 2.850220 3.380898 4.185423 34 H 4.501436 3.759316 3.831021 2.795125 2.180172 35 H 6.068742 6.720644 6.201002 5.454664 3.888704 36 H 5.965438 5.259837 2.900841 2.194719 2.671201 37 H 9.646133 7.886745 6.540006 5.679073 6.810690 38 H 11.464155 9.821992 8.155005 7.343610 8.390215 39 H 13.626961 12.095775 10.228853 9.444505 10.379132 40 H 12.471258 11.503959 9.151786 8.432647 8.958508 41 H 10.034531 9.053632 6.725353 5.954406 6.520188 42 H 3.744813 3.333741 1.087920 2.177352 2.831332 43 H 4.104802 2.766987 1.092814 2.153569 3.496256 16 17 18 19 20 16 C 0.000000 17 C 1.387515 0.000000 18 C 2.433795 1.397184 0.000000 19 C 2.790297 2.387742 1.381539 0.000000 20 C 2.397807 2.730855 2.380230 1.367895 0.000000 21 C 3.548633 4.682262 4.983900 4.268992 2.997158 22 C 4.494468 5.663880 6.084606 5.481987 4.291716 23 C 6.437409 7.626832 8.225517 7.785755 6.662417 24 C 6.546101 7.628204 7.995493 7.388956 6.305361 25 C 7.851454 8.843962 9.090951 8.424538 7.418922 26 C 8.973286 10.002113 10.342712 9.745247 8.730955 27 C 10.198993 11.164657 11.414187 10.773432 9.815719 28 C 10.437042 11.301182 11.379997 10.646786 9.770746 29 C 9.496603 10.296512 10.260612 9.456958 8.622979 30 C 8.170765 9.028240 9.060680 8.274777 7.372243 31 C 11.796839 12.612855 12.630303 11.878019 11.054424 32 H 5.018573 5.267667 5.524467 5.423943 5.116072 33 H 4.320723 5.470116 6.375341 6.257621 5.257529 34 H 1.083497 2.129627 3.399423 3.872294 3.399315 35 H 3.399360 2.142559 1.089665 2.175927 3.384877 36 H 3.947372 4.861447 4.852089 3.901216 2.689408 37 H 7.294442 8.489228 9.166813 8.798266 7.690740 38 H 9.017790 10.115287 10.594046 10.084172 9.027000 39 H 11.080370 12.070295 12.380384 11.781846 10.812832 40 H 9.912472 10.614493 10.438122 9.571220 8.828490 41 H 7.505479 8.294535 8.213091 7.354231 6.490891 42 H 4.063878 5.021539 5.107820 4.183595 2.928144 43 H 4.461521 5.698976 6.166721 5.496356 4.182539 21 22 23 24 25 21 C 0.000000 22 C 1.383112 0.000000 23 C 3.794978 2.427392 0.000000 24 C 3.531172 2.225658 1.402931 0.000000 25 C 4.809039 3.607047 2.554409 1.471509 0.000000 26 C 6.027550 4.732789 3.021165 2.508813 1.401775 27 C 7.225948 5.990225 4.406187 3.778192 2.422162 28 C 7.420347 6.334819 5.219643 4.267047 2.795758 29 C 6.475369 5.550876 4.971749 3.758233 2.422533 30 C 5.109125 4.166326 3.796015 2.479263 1.402390 31 C 8.800299 7.748999 6.624322 5.697010 4.225743 32 H 6.611867 7.820629 9.862415 10.023091 11.367661 33 H 4.657855 5.281955 6.618808 7.223201 8.667807 34 H 3.877323 4.599481 6.245984 6.584869 7.954541 35 H 6.016292 7.074319 9.161922 8.898671 9.931725 36 H 1.085114 2.089830 4.462065 3.871096 4.928235 37 H 4.841395 3.490290 1.081586 2.238193 2.942882 38 H 6.211322 4.848743 2.716081 2.747778 2.167546 39 H 8.161255 6.879348 5.060288 4.654514 3.405781 40 H 6.956079 6.192365 5.917184 4.626291 3.406644 41 H 4.478630 3.776947 4.070055 2.669148 2.149523 42 H 2.698457 3.895290 6.103024 5.911333 7.105277 43 H 2.768988 3.485875 5.214727 5.386833 6.700398 26 27 28 29 30 26 C 0.000000 27 C 1.386101 0.000000 28 C 2.411051 1.401684 0.000000 29 C 2.792282 2.429463 1.402297 0.000000 30 C 2.417962 2.791448 2.410457 1.385296 0.000000 31 C 3.717594 2.451094 1.429985 2.452953 3.717888 32 H 12.502807 13.753714 13.975645 12.976134 11.646963 33 H 9.516967 10.868550 11.429562 10.740620 9.372084 34 H 8.961313 10.242433 10.621107 9.794206 8.448508 35 H 11.179518 12.204412 12.116267 10.980142 9.835702 36 H 6.256005 7.327894 7.316616 6.223677 4.924522 37 H 2.888554 4.222181 5.270855 5.308729 4.318980 38 H 1.084612 2.129572 3.386273 3.876765 3.408896 39 H 2.147927 1.084417 2.158596 3.411516 3.875852 40 H 3.876844 3.411417 2.159041 1.084576 2.147943 41 H 3.397018 3.875527 3.396772 2.146243 1.084140 42 H 8.307106 9.457475 9.569269 8.551520 7.265037 43 H 7.707307 8.957748 9.318367 8.510497 7.185971 31 32 33 34 35 31 C 0.000000 32 H 15.335717 0.000000 33 H 12.848030 4.165028 0.000000 34 H 12.007802 5.230250 3.864412 0.000000 35 H 13.322629 6.174932 7.360744 4.265387 0.000000 36 H 8.633903 6.800822 5.438046 4.512904 5.831174 37 H 6.602878 10.701022 7.228127 6.993794 10.087468 38 H 4.578757 12.501098 9.244402 8.876321 11.460107 39 H 2.673219 14.637124 11.583916 11.055537 13.171977 40 H 2.675664 13.320208 11.371362 10.310650 11.098912 41 H 4.596261 10.901861 8.946967 7.897649 8.974574 42 H 10.892333 4.587175 3.832574 4.533030 6.146018 43 H 10.692725 5.132315 2.762006 4.516016 7.249969 36 37 38 39 40 36 H 0.000000 37 H 5.540579 0.000000 38 H 6.611980 2.217330 0.000000 39 H 8.329137 4.664438 2.451656 0.000000 40 H 6.546764 6.333842 4.961291 4.306290 0.000000 41 H 4.115184 4.802769 4.303010 4.959940 2.479020 42 H 2.677064 7.077808 8.478348 10.389252 8.890266 43 H 3.314746 6.044887 7.667266 9.778209 9.043584 41 42 43 41 H 0.000000 42 H 6.528120 0.000000 43 H 6.676580 1.782217 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149387 0.0583550 0.0552099 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4841976224 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.002402 -0.001318 0.000761 Rot= 1.000000 0.000022 -0.000006 -0.000088 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 4.00D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2044 750. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3190 1090. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297118 A.U. after 8 cycles NFock= 8 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 0.000007853 -0.000025548 -0.000011990 2 9 0.000002802 0.000007940 0.000014118 3 9 0.000025247 0.000021609 0.000021127 4 8 -0.000023073 -0.000029935 -0.000009547 5 1 0.000017829 -0.000001098 0.000012382 6 7 -0.000007542 -0.000011424 0.000026099 7 7 -0.000004555 0.000008712 0.000000351 8 7 -0.000015257 0.000008688 0.000018010 9 7 -0.000004622 -0.000007968 -0.000008946 10 7 -0.000003387 0.000002600 0.000010161 11 6 0.000003057 -0.000000830 0.000006045 12 6 0.000008166 -0.000015244 -0.000042041 13 6 0.000021394 -0.000003885 -0.000010968 14 6 0.000029615 0.000028994 -0.000019306 15 6 -0.000010647 -0.000000059 -0.000004296 16 6 -0.000008323 -0.000003199 -0.000004784 17 6 -0.000005130 -0.000029886 -0.000012566 18 6 -0.000006318 0.000026194 0.000004398 19 6 0.000023106 -0.000003389 0.000011212 20 6 -0.000051730 -0.000012144 -0.000035962 21 6 -0.000015396 0.000007839 0.000032182 22 6 -0.000001994 0.000029521 0.000000213 23 6 -0.000004997 0.000009627 0.000020196 24 6 0.000011441 -0.000010203 -0.000024070 25 6 0.000000406 -0.000013710 0.000009608 26 6 -0.000002750 -0.000003648 0.000008932 27 6 0.000004311 -0.000019349 -0.000002349 28 6 -0.000006819 0.000012241 0.000018941 29 6 0.000004593 0.000003290 -0.000016726 30 6 -0.000000809 0.000024108 0.000015095 31 6 0.000014887 -0.000008873 -0.000024615 32 1 -0.000003792 0.000000922 0.000005415 33 1 -0.000000068 0.000004783 -0.000003679 34 1 0.000009180 0.000005532 0.000006197 35 1 0.000003248 -0.000003373 -0.000000461 36 1 0.000000136 -0.000005519 -0.000007734 37 1 0.000003103 0.000004847 -0.000001659 38 1 -0.000001744 0.000006061 0.000003434 39 1 0.000002222 0.000001307 -0.000003058 40 1 0.000002053 -0.000001383 -0.000001071 41 1 0.000000341 -0.000003479 0.000002915 42 1 -0.000006055 -0.000005742 0.000001106 43 1 -0.000009978 0.000005072 -0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051730 RMS 0.000014139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039759 RMS 0.000007327 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= -7.26D-08 DEPred=-5.19D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.38D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00281 0.00707 0.00917 0.01181 Eigenvalues --- 0.01227 0.01492 0.01555 0.01708 0.01771 Eigenvalues --- 0.01789 0.01833 0.01989 0.02022 0.02063 Eigenvalues --- 0.02064 0.02086 0.02127 0.02132 0.02142 Eigenvalues --- 0.02169 0.02172 0.02185 0.02199 0.02206 Eigenvalues --- 0.02253 0.02292 0.02318 0.02359 0.02441 Eigenvalues --- 0.02464 0.02513 0.02549 0.03538 0.04507 Eigenvalues --- 0.05507 0.06365 0.06794 0.07049 0.07551 Eigenvalues --- 0.07953 0.08389 0.09488 0.12508 0.13186 Eigenvalues --- 0.15791 0.15879 0.15975 0.15996 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16083 0.16375 Eigenvalues --- 0.16570 0.17665 0.20228 0.22037 0.22319 Eigenvalues --- 0.22935 0.23218 0.23420 0.23579 0.23770 Eigenvalues --- 0.23876 0.23999 0.24729 0.24888 0.24950 Eigenvalues --- 0.25010 0.25062 0.25385 0.25844 0.26321 Eigenvalues --- 0.27600 0.28230 0.30950 0.32687 0.34296 Eigenvalues --- 0.34448 0.34517 0.34957 0.35153 0.35318 Eigenvalues --- 0.35359 0.35401 0.35445 0.35524 0.35714 Eigenvalues --- 0.35808 0.35873 0.36315 0.36571 0.38372 Eigenvalues --- 0.39895 0.41098 0.41613 0.42181 0.42356 Eigenvalues --- 0.43511 0.44448 0.44770 0.45394 0.46289 Eigenvalues --- 0.46571 0.46641 0.46742 0.48027 0.48969 Eigenvalues --- 0.49127 0.50122 0.51524 0.52078 0.53130 Eigenvalues --- 0.53799 0.54281 0.55301 0.56702 0.59828 Eigenvalues --- 0.63198 0.67256 1.27022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.50359537D-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: 2.02618 -0.55921 -0.96870 0.50172 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00215466 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000293 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 3.35094 0.00002 -0.00006 0.00006 0.00000 3.35094 R2 3.18895 0.00001 0.00011 -0.00004 0.00008 3.18903 R3 2.54510 -0.00002 -0.00002 -0.00001 -0.00003 2.54507 R4 2.59055 0.00004 -0.00009 0.00008 -0.00000 2.59055 R5 1.82727 -0.00002 0.00004 -0.00003 0.00000 1.82727 R6 2.66212 0.00003 -0.00014 0.00008 -0.00006 2.66206 R7 2.56900 0.00001 -0.00004 0.00002 -0.00001 2.56898 R8 2.49528 -0.00003 -0.00001 -0.00003 -0.00003 2.49524 R9 2.55555 -0.00001 -0.00001 0.00000 -0.00001 2.55554 R10 2.49594 -0.00000 0.00002 -0.00001 0.00001 2.49594 R11 2.54619 0.00002 0.00001 0.00001 0.00002 2.54621 R12 2.72417 -0.00002 -0.00000 -0.00003 -0.00003 2.72414 R13 2.53493 -0.00001 -0.00003 -0.00001 -0.00004 2.53489 R14 2.53194 -0.00000 0.00004 -0.00002 0.00001 2.53196 R15 2.19718 0.00001 -0.00001 0.00001 0.00000 2.19718 R16 2.04418 -0.00001 0.00000 -0.00001 -0.00000 2.04417 R17 2.04140 -0.00001 -0.00000 -0.00000 -0.00000 2.04140 R18 2.92823 -0.00001 -0.00003 -0.00003 -0.00006 2.92817 R19 2.05587 -0.00001 -0.00001 0.00000 -0.00001 2.05586 R20 2.06512 -0.00001 0.00001 -0.00001 -0.00000 2.06512 R21 2.96005 0.00001 0.00026 -0.00008 0.00017 2.96022 R22 2.79248 0.00002 -0.00005 0.00005 -0.00000 2.79248 R23 2.64314 -0.00001 0.00002 -0.00001 0.00001 2.64316 R24 2.63817 0.00001 -0.00002 0.00001 -0.00002 2.63815 R25 2.62202 -0.00000 -0.00001 0.00000 -0.00001 2.62201 R26 2.04751 -0.00001 -0.00000 -0.00001 -0.00001 2.04751 R27 2.64030 0.00002 0.00003 0.00001 0.00003 2.64033 R28 2.61073 0.00000 -0.00008 0.00004 -0.00004 2.61069 R29 2.05917 -0.00000 -0.00001 -0.00000 -0.00001 2.05916 R30 2.58495 -0.00002 0.00001 -0.00002 -0.00001 2.58494 R31 2.61370 -0.00001 0.00006 -0.00003 0.00004 2.61374 R32 2.05057 -0.00001 -0.00001 -0.00000 -0.00001 2.05056 R33 2.65116 -0.00001 -0.00004 0.00001 -0.00004 2.65112 R34 2.04390 -0.00001 -0.00000 -0.00000 -0.00001 2.04390 R35 2.78075 0.00002 0.00004 -0.00000 0.00004 2.78079 R36 2.64897 0.00001 0.00001 -0.00001 0.00001 2.64898 R37 2.65013 0.00002 0.00002 0.00000 0.00002 2.65016 R38 2.61935 -0.00001 -0.00003 0.00001 -0.00002 2.61933 R39 2.04962 -0.00001 -0.00001 -0.00001 -0.00001 2.04960 R40 2.64880 0.00001 0.00001 0.00001 0.00001 2.64881 R41 2.04925 -0.00000 0.00001 -0.00001 0.00000 2.04925 R42 2.64996 0.00001 -0.00001 0.00001 -0.00000 2.64995 R43 2.70228 -0.00002 0.00000 -0.00002 -0.00002 2.70226 R44 2.61783 -0.00002 -0.00001 -0.00001 -0.00001 2.61782 R45 2.04955 -0.00000 0.00001 -0.00001 0.00000 2.04955 R46 2.04873 -0.00000 -0.00001 -0.00000 -0.00001 2.04872 A1 1.55411 -0.00001 0.00002 -0.00003 -0.00001 1.55410 A2 1.90484 0.00001 0.00003 0.00000 0.00003 1.90486 A3 1.78743 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00001 -0.00001 -0.00002 -0.00003 1.78533 A5 1.91541 0.00000 -0.00001 0.00002 0.00001 1.91542 A6 2.11215 -0.00001 0.00000 -0.00003 -0.00003 2.11212 A7 2.25510 0.00001 0.00000 0.00002 0.00002 2.25512 A8 1.95849 0.00000 0.00002 -0.00001 0.00001 1.95850 A9 2.01092 0.00001 0.00001 0.00001 0.00002 2.01094 A10 2.15116 -0.00000 0.00001 0.00001 0.00001 2.15117 A11 2.12108 -0.00001 -0.00002 -0.00002 -0.00003 2.12105 A12 1.92565 0.00000 0.00000 -0.00001 -0.00001 1.92564 A13 2.21580 -0.00000 -0.00006 0.00003 -0.00003 2.21577 A14 2.14174 -0.00000 0.00006 -0.00002 0.00004 2.14177 A15 1.95997 -0.00000 0.00002 -0.00003 -0.00002 1.95995 A16 1.87802 0.00000 0.00002 0.00000 0.00003 1.87805 A17 1.90795 0.00001 -0.00002 0.00003 0.00001 1.90796 A18 1.92082 -0.00000 -0.00003 0.00001 -0.00002 1.92080 A19 1.88370 -0.00000 -0.00002 -0.00001 -0.00003 1.88367 A20 1.91326 0.00000 0.00003 0.00000 0.00003 1.91329 A21 1.83654 -0.00000 0.00008 -0.00007 0.00001 1.83655 A22 1.95283 0.00001 -0.00006 0.00006 0.00000 1.95283 A23 1.95714 -0.00001 0.00012 -0.00005 0.00007 1.95721 A24 1.93277 0.00000 -0.00000 0.00003 0.00003 1.93280 A25 1.93801 0.00001 0.00019 -0.00002 0.00017 1.93818 A26 1.84865 -0.00000 -0.00032 0.00004 -0.00028 1.84838 A27 2.09263 -0.00000 -0.00012 0.00007 -0.00005 2.09258 A28 2.12663 0.00000 0.00003 -0.00003 -0.00001 2.12662 A29 2.06260 0.00000 0.00010 -0.00004 0.00005 2.06265 A30 2.07698 -0.00000 -0.00004 0.00001 -0.00003 2.07695 A31 2.13581 -0.00001 0.00005 -0.00004 0.00001 2.13582 A32 2.06877 0.00001 -0.00002 0.00003 0.00001 2.06877 A33 2.06511 0.00000 0.00001 0.00001 0.00002 2.06513 A34 2.09003 0.00000 -0.00003 0.00001 -0.00002 2.09000 A35 2.12669 -0.00000 0.00001 -0.00001 -0.00000 2.12669 A36 2.06776 -0.00000 -0.00006 0.00004 -0.00001 2.06775 A37 2.06752 -0.00000 0.00007 -0.00005 0.00002 2.06754 A38 2.14629 0.00000 -0.00002 0.00002 -0.00001 2.14628 A39 2.09314 -0.00000 0.00014 -0.00009 0.00005 2.09319 A40 2.05411 -0.00000 0.00011 -0.00007 0.00004 2.05415 A41 2.09348 -0.00001 0.00004 -0.00003 0.00001 2.09349 A42 2.13488 0.00001 -0.00015 0.00010 -0.00005 2.13483 A43 2.23102 -0.00001 0.00001 -0.00002 -0.00000 2.23102 A44 2.04194 -0.00000 0.00001 -0.00003 -0.00002 2.04192 A45 2.01020 0.00001 -0.00003 0.00005 0.00002 2.01022 A46 1.96626 -0.00000 -0.00001 0.00001 0.00000 1.96626 A47 2.19060 -0.00001 0.00001 -0.00002 -0.00000 2.19060 A48 2.12508 0.00001 -0.00001 0.00000 -0.00000 2.12508 A49 1.94877 0.00000 -0.00004 0.00003 -0.00002 1.94875 A50 2.09908 0.00000 -0.00005 -0.00001 -0.00006 2.09902 A51 2.23530 -0.00000 0.00009 -0.00002 0.00008 2.23538 A52 1.99710 0.00001 0.00001 0.00000 0.00001 1.99711 A53 2.09748 0.00000 -0.00007 0.00001 -0.00006 2.09742 A54 2.18855 -0.00001 0.00006 -0.00001 0.00006 2.18860 A55 2.12293 0.00000 0.00005 0.00001 0.00006 2.12300 A56 2.08076 -0.00000 -0.00001 -0.00002 -0.00002 2.08074 A57 2.07949 -0.00000 -0.00005 0.00001 -0.00004 2.07945 A58 2.10561 0.00000 0.00003 -0.00001 0.00002 2.10563 A59 2.10832 0.00000 0.00001 0.00002 0.00003 2.10835 A60 2.06924 -0.00000 -0.00004 -0.00001 -0.00005 2.06919 A61 2.08974 -0.00000 0.00001 0.00000 0.00001 2.08975 A62 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A63 2.09396 0.00000 -0.00001 0.00000 -0.00001 2.09395 A64 2.09603 0.00000 -0.00003 0.00000 -0.00003 2.09600 A65 2.09264 -0.00000 0.00001 -0.00001 0.00001 2.09265 A66 2.09452 0.00000 0.00002 0.00000 0.00002 2.09454 A67 2.08912 -0.00000 0.00002 -0.00001 0.00001 2.08914 A68 2.09357 0.00000 -0.00002 0.00001 -0.00001 2.09356 A69 2.10050 -0.00000 -0.00001 0.00000 -0.00000 2.10049 A70 2.10638 0.00000 0.00001 0.00000 0.00002 2.10640 A71 2.07852 -0.00000 -0.00001 -0.00001 -0.00002 2.07850 A72 2.09828 0.00000 -0.00000 0.00000 0.00000 2.09828 A73 3.14137 -0.00000 -0.00000 -0.00001 -0.00001 3.14135 A74 3.14145 -0.00001 0.00006 -0.00012 -0.00006 3.14139 D1 -0.00615 0.00000 0.00003 0.00001 0.00004 -0.00612 D2 3.08238 -0.00000 0.00001 -0.00003 -0.00002 3.08236 D3 0.00054 -0.00000 0.00005 -0.00002 0.00004 0.00058 D4 3.13410 0.00000 0.00031 0.00001 0.00031 3.13441 D5 -2.88372 -0.00001 -0.00010 -0.00015 -0.00025 -2.88396 D6 -0.78369 -0.00000 -0.00008 -0.00011 -0.00020 -0.78388 D7 1.29069 -0.00001 -0.00045 -0.00006 -0.00050 1.29019 D8 0.00241 -0.00000 0.00008 -0.00009 -0.00001 0.00240 D9 3.13662 0.00000 0.00000 0.00000 0.00000 3.13662 D10 -0.00467 0.00000 -0.00004 0.00004 0.00000 -0.00467 D11 3.13816 0.00000 -0.00004 0.00004 -0.00000 3.13816 D12 -0.00372 -0.00000 0.00005 -0.00006 -0.00001 -0.00373 D13 -3.11339 -0.00000 0.00005 -0.00009 -0.00004 -3.11342 D14 0.00079 0.00000 -0.00008 0.00009 0.00001 0.00080 D15 -3.13356 -0.00000 -0.00000 0.00000 -0.00000 -3.13356 D16 0.00558 0.00000 -0.00000 0.00001 0.00000 0.00558 D17 -3.13720 -0.00000 -0.00001 0.00002 0.00001 -3.13719 D18 3.11186 0.00000 -0.00001 0.00004 0.00003 3.11189 D19 -0.03092 0.00000 -0.00001 0.00005 0.00003 -0.03088 D20 1.78311 0.00000 -0.00002 0.00003 0.00001 1.78311 D21 -0.33331 0.00000 -0.00002 0.00003 0.00002 -0.33329 D22 -2.40995 -0.00000 -0.00005 0.00001 -0.00004 -2.40999 D23 -1.31971 -0.00000 -0.00002 -0.00001 -0.00003 -1.31973 D24 2.84706 0.00000 -0.00001 0.00000 -0.00001 2.84705 D25 0.77042 -0.00000 -0.00004 -0.00002 -0.00007 0.77036 D26 0.01026 0.00000 -0.00011 0.00000 -0.00010 0.01016 D27 -3.08054 0.00000 -0.00009 0.00004 -0.00005 -3.08059 D28 -0.01003 -0.00000 0.00015 -0.00001 0.00014 -0.00990 D29 -3.14144 -0.00000 0.00000 -0.00001 -0.00000 -3.14144 D30 1.13912 0.00000 -0.00007 0.00010 0.00003 1.13915 D31 -0.97409 -0.00000 -0.00005 0.00005 0.00000 -0.97409 D32 -3.02278 -0.00000 0.00023 -0.00001 0.00022 -3.02256 D33 -3.05237 0.00001 -0.00004 0.00009 0.00005 -3.05232 D34 1.11760 0.00000 -0.00002 0.00004 0.00002 1.11762 D35 -0.93108 -0.00000 0.00025 -0.00002 0.00023 -0.93085 D36 -0.96508 0.00000 -0.00004 0.00009 0.00005 -0.96502 D37 -3.07829 -0.00000 -0.00002 0.00004 0.00002 -3.07826 D38 1.15621 -0.00000 0.00026 -0.00002 0.00024 1.15645 D39 -0.04534 -0.00000 0.00010 -0.00002 0.00008 -0.04526 D40 -3.13053 0.00000 0.00003 0.00014 0.00017 -3.13036 D41 1.99758 -0.00000 0.00016 -0.00004 0.00012 1.99769 D42 -1.08761 -0.00000 0.00009 0.00011 0.00020 -1.08741 D43 -2.18287 0.00000 0.00020 -0.00002 0.00018 -2.18269 D44 1.01513 0.00001 0.00012 0.00014 0.00026 1.01539 D45 0.10664 0.00000 -0.00060 0.00021 -0.00039 0.10625 D46 -3.02712 0.00000 -0.00028 0.00013 -0.00015 -3.02726 D47 -1.94244 0.00001 -0.00090 0.00033 -0.00056 -1.94300 D48 1.20699 0.00001 -0.00057 0.00026 -0.00032 1.20667 D49 2.24142 0.00000 -0.00081 0.00028 -0.00053 2.24089 D50 -0.89234 0.00000 -0.00049 0.00020 -0.00028 -0.89262 D51 -3.10976 0.00000 0.00005 0.00008 0.00013 -3.10963 D52 -0.03045 0.00000 -0.00017 0.00012 -0.00005 -0.03051 D53 -0.02252 0.00000 0.00012 -0.00007 0.00005 -0.02248 D54 3.05678 -0.00000 -0.00010 -0.00003 -0.00014 3.05665 D55 0.05783 -0.00000 -0.00008 0.00005 -0.00003 0.05781 D56 -3.12433 -0.00000 -0.00002 -0.00021 -0.00023 -3.12456 D57 -3.02829 0.00000 -0.00014 0.00020 0.00006 -3.02823 D58 0.07273 -0.00000 -0.00009 -0.00006 -0.00015 0.07259 D59 3.14029 0.00000 0.00005 -0.00001 0.00004 3.14033 D60 -0.05751 0.00000 -0.00010 0.00012 0.00002 -0.05749 D61 0.05857 0.00000 0.00027 -0.00005 0.00022 0.05879 D62 -3.13923 0.00000 0.00011 0.00008 0.00020 -3.13903 D63 -3.10974 -0.00000 -0.00013 0.00011 -0.00002 -3.10976 D64 0.09108 -0.00000 0.00004 -0.00004 0.00000 0.09108 D65 0.08885 -0.00000 0.00003 -0.00002 0.00000 0.08885 D66 -2.99352 -0.00000 0.00019 -0.00017 0.00002 -2.99350 D67 -0.03870 -0.00000 0.00002 -0.00011 -0.00009 -0.03880 D68 3.04083 -0.00000 -0.00015 0.00004 -0.00011 3.04071 D69 3.05840 0.00000 0.00008 -0.00011 -0.00004 3.05836 D70 -0.04173 0.00000 0.00002 0.00015 0.00017 -0.04156 D71 0.07881 0.00000 0.00070 -0.00009 0.00061 0.07942 D72 -3.12037 0.00000 0.00068 -0.00013 0.00055 -3.11982 D73 -3.07049 0.00000 0.00038 -0.00001 0.00037 -3.07013 D74 0.01351 0.00000 0.00036 -0.00005 0.00031 0.01382 D75 0.00524 0.00000 -0.00013 0.00002 -0.00011 0.00513 D76 3.13603 0.00000 0.00002 0.00001 0.00004 3.13607 D77 -3.12754 -0.00000 -0.00040 -0.00001 -0.00041 -3.12795 D78 0.00325 -0.00000 -0.00025 -0.00001 -0.00026 0.00299 D79 -3.07375 -0.00001 -0.00323 -0.00010 -0.00333 -3.07708 D80 0.06777 -0.00001 -0.00313 -0.00010 -0.00324 0.06453 D81 0.07922 -0.00000 -0.00339 -0.00009 -0.00349 0.07573 D82 -3.06245 -0.00000 -0.00330 -0.00009 -0.00339 -3.06584 D83 -3.13884 -0.00000 -0.00001 -0.00001 -0.00002 -3.13886 D84 0.00858 -0.00000 -0.00025 -0.00002 -0.00027 0.00831 D85 0.00282 -0.00000 -0.00010 -0.00001 -0.00011 0.00271 D86 -3.13294 -0.00000 -0.00035 -0.00002 -0.00037 -3.13330 D87 3.13913 0.00000 0.00000 0.00001 0.00001 3.13914 D88 -0.00124 0.00000 -0.00002 0.00001 -0.00001 -0.00125 D89 -0.00254 0.00000 0.00010 0.00001 0.00010 -0.00243 D90 3.14028 0.00000 0.00007 0.00001 0.00008 3.14036 D91 -0.00103 -0.00000 0.00005 -0.00000 0.00004 -0.00098 D92 -3.14069 -0.00000 -0.00004 -0.00001 -0.00004 -3.14073 D93 3.13486 0.00000 0.00029 0.00001 0.00029 3.13515 D94 -0.00480 0.00000 0.00020 0.00001 0.00021 -0.00459 D95 -0.00108 0.00000 0.00002 0.00001 0.00003 -0.00105 D96 3.14123 0.00000 -0.00002 0.00001 -0.00001 3.14122 D97 3.13858 0.00000 0.00010 0.00001 0.00012 3.13870 D98 -0.00228 0.00000 0.00006 0.00001 0.00007 -0.00221 D99 0.00136 -0.00000 -0.00003 -0.00001 -0.00004 0.00132 D100 -3.14099 -0.00000 -0.00001 -0.00000 -0.00001 -3.14100 D101 -3.14096 -0.00000 0.00002 -0.00001 0.00001 -3.14095 D102 -0.00013 -0.00000 0.00004 -0.00000 0.00004 -0.00009 D103 0.00047 -0.00000 -0.00003 -0.00000 -0.00003 0.00044 D104 3.14082 0.00000 -0.00001 0.00000 -0.00001 3.14081 D105 -3.14036 -0.00000 -0.00005 -0.00001 -0.00006 -3.14042 D106 -0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.013422 0.000006 NO RMS Displacement 0.002155 0.000004 NO Predicted change in Energy=-4.620199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.187596 5.349859 7.722156 2 9 0 -0.346931 7.425856 1.451920 3 9 0 2.947831 10.164252 4.810633 4 8 0 2.717156 5.927303 5.037838 5 1 0 1.769738 5.740366 4.988386 6 7 0 5.183525 6.077457 1.634552 7 7 0 4.918826 8.142534 2.522265 8 7 0 4.750117 7.191836 3.469113 9 7 0 1.878413 7.722084 8.748506 10 7 0 -0.094612 9.155906 15.951541 11 6 0 5.176345 7.423555 1.444649 12 6 0 4.907294 5.970881 2.921355 13 6 0 4.410586 7.545607 4.824710 14 6 0 2.908892 7.319666 5.132727 15 6 0 2.010173 8.103503 4.116964 16 6 0 1.193194 7.402628 3.223836 17 6 0 0.433739 8.114503 2.306423 18 6 0 0.410590 9.511462 2.294448 19 6 0 1.249985 10.191501 3.155585 20 6 0 2.044524 9.496111 4.025220 21 6 0 2.557213 7.840390 6.470195 22 6 0 2.199451 7.118452 7.594411 23 6 0 1.755441 5.498341 9.346673 24 6 0 1.636431 6.842628 9.729940 25 6 0 1.267624 7.316511 11.073374 26 6 0 1.082393 6.427758 12.141451 27 6 0 0.731918 6.896482 13.397919 28 6 0 0.561909 8.272463 13.604102 29 6 0 0.747110 9.170556 12.543176 30 6 0 1.096992 8.691313 11.291405 31 6 0 0.199912 8.759874 14.898790 32 1 0 5.372425 7.888662 0.487901 33 1 0 4.812958 5.058463 3.491935 34 1 0 1.173231 6.320086 3.183076 35 1 0 -0.308067 10.013392 1.647176 36 1 0 2.570457 8.917822 6.598361 37 1 0 1.599122 4.615772 9.952030 38 1 0 1.214904 5.359988 12.004798 39 1 0 0.590843 6.203902 14.220350 40 1 0 0.615507 10.234828 12.705391 41 1 0 1.241596 9.377980 10.465009 42 1 0 4.666671 8.593569 4.965261 43 1 0 4.991977 6.929895 5.515450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074563 0.000000 3 F 5.677438 5.443825 0.000000 4 O 2.796326 4.949050 4.249303 0.000000 5 H 2.792954 4.452837 4.581514 0.966950 0.000000 6 N 6.823775 5.695390 5.638060 4.205695 4.797476 7 N 6.503654 5.421021 3.634390 4.010325 4.665718 8 N 5.296014 5.486686 3.726012 2.862319 3.646589 9 N 2.603160 7.634139 4.755490 4.206399 4.251766 10 N 9.349720 14.604648 11.592801 11.723432 11.633249 11 C 7.255338 5.523281 4.879298 4.604062 5.195784 12 C 5.552487 5.646509 4.999323 3.045997 3.764308 13 C 4.261242 5.833011 2.999525 2.352028 3.203087 14 C 3.332499 4.915282 2.863029 1.408702 1.952612 15 C 4.539983 3.621823 2.367925 2.466512 2.530139 16 C 5.043568 2.347810 3.636378 2.790994 2.491818 17 C 6.328462 1.346794 4.097952 4.178333 3.822872 18 C 7.066591 2.373488 3.632481 5.068790 4.829674 19 C 6.721174 3.619587 2.371204 4.886599 4.841684 20 C 5.556907 4.077608 1.370858 3.770175 3.887007 21 C 2.811897 5.812828 2.882198 2.395231 2.688117 22 C 1.773241 6.656482 4.193613 2.867564 2.979117 23 C 1.687561 8.394188 6.615752 4.435647 4.365025 24 C 2.561902 8.532261 6.078859 4.901184 4.869813 25 C 3.993086 9.756593 7.081994 6.360719 6.305824 26 C 4.681187 10.830754 8.436950 7.306451 7.218815 27 C 6.060143 12.006291 9.451458 8.647048 8.551837 28 C 6.766222 12.215492 9.305728 9.139242 9.060955 29 C 6.317829 11.280818 8.100792 8.410106 8.359834 30 C 5.009418 10.025056 6.898953 7.026506 6.992047 31 C 8.190432 13.523940 10.549609 10.564013 10.478449 32 H 8.301993 5.818466 5.453712 5.621326 6.152146 33 H 4.987204 6.032467 5.593456 2.745375 3.459125 34 H 4.751160 2.555487 4.536052 2.445021 1.987723 35 H 8.054952 2.595184 4.542147 6.111030 5.808590 36 H 3.760301 6.101063 2.211780 3.376383 3.650945 37 H 2.420233 9.161635 7.683659 5.207629 5.092306 38 H 4.391726 10.866018 8.822697 7.149625 7.048585 39 H 6.745779 12.861002 10.477716 9.429541 9.318466 40 H 7.153113 11.638609 8.232370 9.042294 9.004699 41 H 4.964265 9.357883 5.958308 6.598382 6.595799 42 H 4.926250 6.232441 2.333531 3.303763 4.066144 43 H 3.902643 6.727718 3.890549 2.531425 3.474997 6 7 8 9 10 6 N 0.000000 7 N 2.263326 0.000000 8 N 2.189817 1.352336 0.000000 9 N 8.014793 6.941683 6.033227 0.000000 10 N 15.566366 14.370349 13.532922 7.604761 0.000000 11 C 1.359447 1.320796 2.081783 8.019464 15.531707 12 C 1.320426 2.208050 1.347396 6.796802 14.316047 13 C 3.595832 2.432259 1.441554 4.673245 12.111822 14 C 4.353650 3.395800 2.484765 3.781228 11.377151 15 C 4.509701 3.317356 2.959416 4.649088 12.066270 16 C 4.494957 3.862641 3.571595 5.576160 12.912277 17 C 5.211663 4.490366 4.564459 6.613737 13.694997 18 C 5.916820 4.716996 5.058853 6.856475 13.671059 19 C 5.891658 4.249677 4.620304 6.146032 12.908016 20 C 5.220710 3.514634 3.597105 5.048188 12.121419 21 C 5.778312 4.610277 3.773054 2.380224 9.932708 22 C 6.745983 5.845546 4.850707 1.341407 8.902560 23 C 8.459547 7.973161 6.810412 2.306069 7.773337 24 C 8.871452 8.025861 7.001066 1.339854 6.859744 25 C 10.293731 9.334616 8.364692 2.437737 5.388467 26 C 11.284366 10.497019 9.446981 3.717661 4.831658 27 C 12.604143 11.720183 10.715145 4.859332 3.508438 28 C 13.017200 11.908262 11.019384 5.060919 2.592675 29 C 12.175677 10.903151 10.113259 4.216330 3.510792 30 C 10.806794 9.581512 8.762533 2.831317 4.832457 31 C 14.421226 13.260001 12.401638 6.459130 1.162700 32 H 2.151966 2.099724 3.124173 8.970700 16.450488 33 H 2.150707 3.234651 2.134421 6.583158 14.004109 34 H 4.305723 4.217520 3.692679 5.782465 13.140891 35 H 6.756428 5.620170 6.071726 7.775583 14.331634 36 H 6.287702 4.767648 4.185945 2.555747 9.728374 37 H 9.174144 8.869041 7.654612 3.342999 7.712048 38 H 11.126846 10.553673 9.418667 4.077152 5.630329 39 H 13.398172 12.622793 11.569989 5.822695 3.490158 40 H 12.677302 11.251324 10.567101 4.854457 3.493685 41 H 10.218084 8.839431 8.125977 2.468585 5.651265 42 H 4.206136 2.497046 2.051895 4.779834 11.986843 43 H 3.978028 3.230325 2.077162 4.557905 11.821189 11 12 13 14 15 11 C 0.000000 12 C 2.088854 0.000000 13 C 3.467866 2.519770 0.000000 14 C 4.330595 3.271543 1.549519 0.000000 15 C 4.198600 3.790893 2.564008 1.566483 0.000000 16 C 4.362503 3.991983 3.596505 2.567950 1.398699 17 C 4.869536 4.998595 4.741385 3.840071 2.400693 18 C 5.271995 5.757523 5.125113 4.370504 2.804029 19 C 5.099522 5.589669 4.447036 3.861152 2.421130 20 C 4.556658 4.673458 3.168895 2.590486 1.396049 21 C 5.682404 4.648893 2.495898 1.477719 2.430263 22 C 6.839193 5.521484 3.569709 2.569763 3.619225 23 C 8.823322 7.172320 5.629319 4.733393 5.848214 24 C 9.028538 7.603638 5.679031 4.793859 5.764979 25 C 10.392396 9.028473 6.998320 6.163202 7.040054 26 C 11.496679 9.992436 8.115488 7.297521 8.249926 27 C 12.763675 11.315869 9.351677 8.557552 9.446002 28 C 13.033263 11.760133 9.613446 8.841965 9.598531 29 C 12.076731 10.960132 8.696909 7.938127 8.586907 30 C 10.733449 9.590458 7.355996 6.564580 7.256171 31 C 14.407100 13.168025 10.985959 10.236638 10.952426 32 H 1.081729 3.133038 4.455416 5.288398 4.951868 33 H 3.149141 1.080262 2.850277 3.380933 4.185515 34 H 4.501632 3.759477 3.831101 2.795142 2.180183 35 H 6.068530 6.720522 6.200998 5.454727 3.888672 36 H 5.965252 5.259814 2.900842 2.194704 2.671023 37 H 9.646538 7.887377 6.540464 5.679104 6.810376 38 H 11.465952 9.824248 8.157387 7.344065 8.389114 39 H 13.628386 12.097658 10.230769 9.444743 10.377927 40 H 12.470317 11.503392 9.150938 8.432261 8.958164 41 H 10.033391 9.052756 6.724066 5.953971 6.520175 42 H 3.744783 3.333758 1.087914 2.177306 2.831387 43 H 4.104767 2.766985 1.092812 2.153519 3.496323 16 17 18 19 20 16 C 0.000000 17 C 1.387510 0.000000 18 C 2.433806 1.397202 0.000000 19 C 2.790286 2.387731 1.381519 0.000000 20 C 2.397842 2.730885 2.380241 1.367890 0.000000 21 C 3.548384 4.682017 4.983707 4.268865 2.997027 22 C 4.493911 5.663274 6.084088 5.481632 4.291432 23 C 6.436735 7.626029 8.224819 7.785294 6.662101 24 C 6.545185 7.627105 7.994492 7.388263 6.304866 25 C 7.850363 8.842600 9.089657 8.423613 7.418268 26 C 8.971427 9.999682 10.340407 9.743697 8.730046 27 C 10.197104 11.162158 11.411768 10.771766 9.814708 28 C 10.435758 11.299510 11.378325 10.645546 9.769874 29 C 9.496034 10.295852 10.259917 9.456325 8.622346 30 C 8.170412 9.027875 9.060300 8.274390 7.371768 31 C 11.795477 12.611063 12.628489 11.876661 11.053469 32 H 5.018718 5.267698 5.524209 5.423477 5.115802 33 H 4.320842 5.470135 6.375266 6.257474 5.257503 34 H 1.083493 2.129624 3.399435 3.872273 3.399337 35 H 3.399372 2.142583 1.089662 2.175902 3.384872 36 H 3.947162 4.861237 4.851918 3.901104 2.689253 37 H 7.293829 8.488495 9.166186 8.797859 7.690460 38 H 9.015439 10.112173 10.591154 10.082327 9.026043 39 H 11.078045 12.067176 12.377382 11.779831 10.811684 40 H 9.912364 10.614488 10.438055 9.570958 8.827976 41 H 7.505928 8.295273 8.213797 7.354561 6.490727 42 H 4.063981 5.021617 5.107836 4.183545 2.928124 43 H 4.461583 5.699008 6.166721 5.496321 4.182551 21 22 23 24 25 21 C 0.000000 22 C 1.383130 0.000000 23 C 3.795017 2.427411 0.000000 24 C 3.531190 2.225658 1.402912 0.000000 25 C 4.809027 3.607036 2.554448 1.471529 0.000000 26 C 6.027750 4.732911 3.021191 2.508877 1.401778 27 C 7.226066 5.990295 4.406245 3.778243 2.422172 28 C 7.420280 6.334798 5.219767 4.267102 2.795793 29 C 6.475100 5.550739 4.971873 3.758250 2.422547 30 C 5.108853 4.166182 3.796130 2.479275 1.402402 31 C 8.800201 7.748960 6.624445 5.697055 4.225768 32 H 6.611776 7.820707 9.862760 10.023328 11.367892 33 H 4.658061 5.282451 6.619657 7.224007 8.668702 34 H 3.877098 4.598956 6.245331 6.583998 7.953526 35 H 6.016086 7.073749 9.161114 8.897522 9.930215 36 H 1.085110 2.089855 4.462098 3.871126 4.928216 37 H 4.841412 3.490297 1.081583 2.238214 2.943007 38 H 6.211764 4.849024 2.716054 2.747887 2.167559 39 H 8.161470 6.879468 5.060319 4.654568 3.405788 40 H 6.955661 6.192156 5.917326 4.626296 3.406657 41 H 4.478122 3.776677 4.070173 2.669126 2.149520 42 H 2.698503 3.895584 6.103480 5.911879 7.105874 43 H 2.769226 3.486522 5.215629 5.387878 6.701552 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411055 1.401691 0.000000 29 C 2.792263 2.429450 1.402296 0.000000 30 C 2.417947 2.791433 2.410460 1.385288 0.000000 31 C 3.717587 2.451096 1.429975 2.452958 3.717887 32 H 12.503753 13.754537 13.975803 12.975609 11.646427 33 H 9.518730 10.870222 11.430535 10.740829 9.372179 34 H 8.959483 10.240606 10.619947 9.793786 8.448286 35 H 11.176760 12.201502 12.114280 10.979372 9.835306 36 H 6.256245 7.328031 7.316499 6.223287 4.924131 37 H 2.888575 4.222301 5.271131 5.309050 4.319269 38 H 1.084604 2.129525 3.386249 3.876739 3.408893 39 H 2.147918 1.084417 2.158597 3.411505 3.875838 40 H 3.876827 3.411407 2.159035 1.084578 2.147935 41 H 3.397000 3.875508 3.396769 2.146233 1.084136 42 H 8.308760 9.458970 9.569836 8.551063 7.264452 43 H 7.709791 8.960053 9.319565 8.510488 7.185761 31 32 33 34 35 31 C 0.000000 32 H 15.335828 0.000000 33 H 12.849007 4.165003 0.000000 34 H 12.006577 5.230452 3.864544 0.000000 35 H 13.320460 6.174656 7.360663 4.265412 0.000000 36 H 8.633745 6.800582 5.438139 4.512721 5.830987 37 H 6.603166 10.701372 7.228939 6.993198 10.086738 38 H 4.578714 12.502722 9.246932 8.873911 11.456611 39 H 2.673219 14.638377 11.586077 11.053239 13.168332 40 H 2.675670 13.319152 11.371065 10.310710 11.098926 41 H 4.596256 10.900665 8.946319 7.898224 8.975489 42 H 10.892869 4.587126 3.832632 4.533104 6.146024 43 H 10.693914 5.132272 2.762050 4.516045 7.249964 36 37 38 39 40 36 H 0.000000 37 H 5.540598 0.000000 38 H 6.612508 2.217055 0.000000 39 H 8.329402 4.664476 2.451594 0.000000 40 H 6.546155 6.334215 4.961267 4.306283 0.000000 41 H 4.114436 4.803082 4.303012 4.959922 2.479009 42 H 2.676989 7.078177 8.480909 10.391321 8.889054 43 H 3.314862 6.045649 7.670888 9.781223 9.042750 41 42 43 41 H 0.000000 42 H 6.526383 0.000000 43 H 6.675075 1.782230 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149160 0.0583575 0.0552146 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.5008807242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.003103 -0.001709 0.000976 Rot= 1.000000 0.000029 -0.000008 -0.000113 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3335 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3202 1148. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297123 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 0.000000456 -0.000020284 0.000003509 2 9 0.000000827 0.000001846 0.000008249 3 9 0.000021067 0.000017633 0.000021435 4 8 -0.000028622 -0.000039201 -0.000009134 5 1 0.000019404 -0.000000233 0.000008164 6 7 -0.000003922 -0.000010011 0.000011460 7 7 0.000000054 -0.000004815 -0.000005886 8 7 -0.000012352 0.000001025 0.000018897 9 7 -0.000000594 -0.000008875 -0.000012625 10 7 -0.000001379 0.000003278 0.000011093 11 6 0.000002562 0.000012936 -0.000004206 12 6 0.000004614 -0.000007262 -0.000025618 13 6 0.000012542 -0.000006032 0.000000816 14 6 0.000005638 0.000056783 -0.000020291 15 6 0.000008851 -0.000024468 0.000008858 16 6 -0.000005037 0.000006225 -0.000007878 17 6 -0.000004321 -0.000019767 -0.000012905 18 6 -0.000006850 0.000014572 0.000003930 19 6 0.000021557 0.000007863 0.000020688 20 6 -0.000042803 -0.000009239 -0.000047188 21 6 -0.000010060 -0.000007244 0.000025074 22 6 0.000005659 0.000030226 -0.000001458 23 6 0.000000667 0.000005110 -0.000000449 24 6 0.000004766 -0.000004416 -0.000004311 25 6 -0.000000496 -0.000007485 0.000008727 26 6 0.000001004 -0.000007377 -0.000000591 27 6 0.000001435 -0.000010455 0.000006933 28 6 -0.000002423 0.000004501 0.000011234 29 6 0.000002653 0.000009108 -0.000009681 30 6 0.000000680 0.000013257 0.000008205 31 6 0.000009556 -0.000008142 -0.000021977 32 1 -0.000003027 -0.000000457 0.000002223 33 1 -0.000000669 0.000007036 0.000000759 34 1 0.000004937 0.000003128 0.000012253 35 1 0.000000124 -0.000004364 -0.000001011 36 1 -0.000003573 -0.000002860 -0.000006777 37 1 0.000002740 0.000002612 -0.000001441 38 1 -0.000001442 0.000005857 0.000003688 39 1 0.000002417 0.000001074 -0.000003648 40 1 0.000002150 -0.000002470 -0.000001565 41 1 -0.000000132 -0.000001794 0.000002949 42 1 -0.000000878 -0.000003879 0.000000088 43 1 -0.000007781 0.000007059 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056783 RMS 0.000012867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040149 RMS 0.000006092 Search for a local minimum. Step number 16 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.89D-08 DEPred=-4.62D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 7.01D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00068 0.00281 0.00578 0.00907 0.01181 Eigenvalues --- 0.01261 0.01480 0.01558 0.01707 0.01763 Eigenvalues --- 0.01788 0.01826 0.01992 0.02020 0.02046 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02178 0.02199 0.02201 0.02207 Eigenvalues --- 0.02277 0.02297 0.02341 0.02365 0.02430 Eigenvalues --- 0.02462 0.02512 0.02545 0.03577 0.04481 Eigenvalues --- 0.05517 0.06360 0.06800 0.07082 0.07605 Eigenvalues --- 0.07929 0.08385 0.09441 0.12464 0.13345 Eigenvalues --- 0.15769 0.15843 0.15977 0.15996 0.16000 Eigenvalues --- 0.16004 0.16005 0.16006 0.16085 0.16372 Eigenvalues --- 0.16665 0.17671 0.20217 0.22037 0.22339 Eigenvalues --- 0.22919 0.23255 0.23590 0.23764 0.23800 Eigenvalues --- 0.23927 0.24032 0.24635 0.24947 0.24984 Eigenvalues --- 0.25006 0.25061 0.25353 0.25843 0.26727 Eigenvalues --- 0.27277 0.28077 0.31274 0.32750 0.34361 Eigenvalues --- 0.34410 0.34733 0.34962 0.35163 0.35319 Eigenvalues --- 0.35361 0.35443 0.35455 0.35525 0.35698 Eigenvalues --- 0.35804 0.35897 0.36307 0.36496 0.38303 Eigenvalues --- 0.39791 0.41129 0.41640 0.42151 0.42357 Eigenvalues --- 0.43715 0.44454 0.45151 0.45395 0.46251 Eigenvalues --- 0.46504 0.46687 0.46707 0.48123 0.48666 Eigenvalues --- 0.49055 0.49990 0.51605 0.52082 0.52407 Eigenvalues --- 0.53795 0.54249 0.55364 0.56550 0.59338 Eigenvalues --- 0.61131 0.65985 1.26972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.30851569D-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: 1.67266 -0.67266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00127121 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35094 0.00002 0.00000 0.00004 0.00004 3.35098 R2 3.18903 -0.00000 0.00005 -0.00002 0.00004 3.18906 R3 2.54507 -0.00001 -0.00002 -0.00000 -0.00002 2.54505 R4 2.59055 0.00004 -0.00000 0.00006 0.00005 2.59060 R5 1.82727 -0.00002 0.00000 -0.00001 -0.00001 1.82726 R6 2.66206 0.00004 -0.00004 0.00006 0.00002 2.66208 R7 2.56898 0.00001 -0.00001 0.00001 -0.00000 2.56898 R8 2.49524 -0.00001 -0.00002 -0.00001 -0.00003 2.49522 R9 2.55554 0.00000 -0.00001 0.00000 -0.00000 2.55554 R10 2.49594 -0.00000 0.00000 -0.00000 0.00000 2.49594 R11 2.54621 0.00001 0.00002 0.00001 0.00002 2.54623 R12 2.72414 -0.00000 -0.00002 0.00000 -0.00002 2.72412 R13 2.53489 -0.00001 -0.00002 -0.00000 -0.00003 2.53486 R14 2.53196 0.00001 0.00001 -0.00000 0.00001 2.53197 R15 2.19718 0.00001 0.00000 0.00000 0.00000 2.19719 R16 2.04417 -0.00000 -0.00000 -0.00000 -0.00001 2.04417 R17 2.04140 -0.00001 -0.00000 -0.00001 -0.00001 2.04139 R18 2.92817 -0.00000 -0.00004 0.00001 -0.00003 2.92814 R19 2.05586 -0.00000 -0.00001 -0.00000 -0.00001 2.05585 R20 2.06512 -0.00001 -0.00000 -0.00001 -0.00001 2.06511 R21 2.96022 -0.00001 0.00012 -0.00006 0.00006 2.96028 R22 2.79248 0.00001 -0.00000 0.00002 0.00002 2.79251 R23 2.64316 -0.00001 0.00001 -0.00001 -0.00000 2.64316 R24 2.63815 0.00001 -0.00001 0.00001 0.00000 2.63815 R25 2.62201 -0.00000 -0.00001 0.00000 -0.00001 2.62201 R26 2.04751 -0.00000 -0.00000 -0.00000 -0.00001 2.04750 R27 2.64033 0.00002 0.00002 0.00001 0.00004 2.64037 R28 2.61069 0.00001 -0.00003 0.00002 -0.00000 2.61069 R29 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58494 -0.00002 -0.00001 -0.00002 -0.00003 2.58491 R31 2.61374 -0.00001 0.00002 -0.00002 0.00001 2.61374 R32 2.05056 -0.00000 -0.00001 -0.00000 -0.00001 2.05055 R33 2.65112 -0.00000 -0.00002 0.00001 -0.00002 2.65110 R34 2.04390 -0.00000 -0.00000 -0.00000 -0.00001 2.04389 R35 2.78079 0.00001 0.00003 0.00001 0.00004 2.78082 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65016 0.00001 0.00002 0.00001 0.00003 2.65018 R38 2.61933 -0.00000 -0.00001 -0.00000 -0.00002 2.61932 R39 2.04960 -0.00001 -0.00001 -0.00001 -0.00002 2.04959 R40 2.64881 0.00001 0.00001 0.00000 0.00001 2.64883 R41 2.04925 -0.00000 0.00000 -0.00000 -0.00000 2.04925 R42 2.64995 0.00001 -0.00000 0.00001 0.00001 2.64996 R43 2.70226 -0.00001 -0.00001 -0.00001 -0.00002 2.70224 R44 2.61782 -0.00001 -0.00001 -0.00001 -0.00002 2.61780 R45 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04955 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 A1 1.55410 -0.00000 -0.00001 -0.00000 -0.00001 1.55409 A2 1.90486 0.00001 0.00002 0.00002 0.00004 1.90490 A3 1.78744 -0.00000 0.00000 -0.00001 -0.00001 1.78743 A4 1.78533 0.00000 -0.00002 0.00002 0.00000 1.78533 A5 1.91542 -0.00001 0.00001 -0.00002 -0.00002 1.91541 A6 2.11212 -0.00000 -0.00002 -0.00000 -0.00002 2.11209 A7 2.25512 0.00001 0.00001 0.00003 0.00004 2.25516 A8 1.95850 0.00000 0.00001 0.00001 0.00002 1.95852 A9 2.01094 -0.00000 0.00001 -0.00001 0.00001 2.01094 A10 2.15117 0.00000 0.00001 0.00000 0.00001 2.15118 A11 2.12105 0.00000 -0.00002 0.00001 -0.00002 2.12104 A12 1.92564 0.00001 -0.00001 0.00002 0.00001 1.92565 A13 2.21577 0.00000 -0.00002 0.00001 -0.00001 2.21576 A14 2.14177 -0.00001 0.00003 -0.00003 -0.00000 2.14177 A15 1.95995 -0.00000 -0.00001 0.00000 -0.00001 1.95994 A16 1.87805 -0.00000 0.00002 0.00000 0.00002 1.87807 A17 1.90796 0.00001 0.00000 0.00002 0.00002 1.90798 A18 1.92080 0.00000 -0.00001 0.00001 -0.00000 1.92080 A19 1.88367 -0.00000 -0.00002 -0.00002 -0.00004 1.88363 A20 1.91329 -0.00000 0.00002 -0.00001 0.00001 1.91330 A21 1.83655 0.00000 0.00001 -0.00002 -0.00001 1.83654 A22 1.95283 0.00000 0.00000 -0.00002 -0.00001 1.95282 A23 1.95721 -0.00001 0.00005 -0.00002 0.00002 1.95723 A24 1.93280 0.00000 0.00002 0.00003 0.00005 1.93285 A25 1.93818 -0.00000 0.00012 -0.00002 0.00009 1.93827 A26 1.84838 0.00001 -0.00019 0.00006 -0.00013 1.84825 A27 2.09258 -0.00000 -0.00003 0.00001 -0.00002 2.09255 A28 2.12662 0.00000 -0.00001 0.00001 0.00001 2.12663 A29 2.06265 -0.00000 0.00004 -0.00002 0.00002 2.06267 A30 2.07695 0.00000 -0.00002 -0.00000 -0.00002 2.07693 A31 2.13582 -0.00001 0.00001 -0.00005 -0.00004 2.13578 A32 2.06877 0.00001 0.00000 0.00006 0.00006 2.06883 A33 2.06513 0.00000 0.00001 -0.00000 0.00001 2.06514 A34 2.09000 0.00000 -0.00001 0.00000 -0.00001 2.08999 A35 2.12669 -0.00001 -0.00000 -0.00000 -0.00000 2.12669 A36 2.06775 0.00000 -0.00001 0.00002 0.00001 2.06776 A37 2.06754 -0.00000 0.00001 -0.00002 -0.00001 2.06753 A38 2.14628 0.00000 -0.00000 0.00000 -0.00000 2.14628 A39 2.09319 -0.00001 0.00003 -0.00005 -0.00002 2.09317 A40 2.05415 -0.00001 0.00003 -0.00002 0.00000 2.05415 A41 2.09349 -0.00001 0.00000 -0.00002 -0.00002 2.09347 A42 2.13483 0.00001 -0.00003 0.00005 0.00002 2.13485 A43 2.23102 -0.00000 -0.00000 -0.00000 -0.00001 2.23101 A44 2.04192 -0.00000 -0.00001 -0.00002 -0.00003 2.04189 A45 2.01022 0.00001 0.00001 0.00002 0.00003 2.01026 A46 1.96626 -0.00000 0.00000 -0.00001 -0.00001 1.96625 A47 2.19060 -0.00000 -0.00000 -0.00001 -0.00001 2.19059 A48 2.12508 0.00001 -0.00000 0.00002 0.00002 2.12509 A49 1.94875 0.00000 -0.00001 0.00001 -0.00000 1.94875 A50 2.09902 -0.00000 -0.00004 -0.00000 -0.00004 2.09898 A51 2.23538 -0.00000 0.00005 -0.00001 0.00004 2.23542 A52 1.99711 -0.00000 0.00001 -0.00001 -0.00000 1.99711 A53 2.09742 0.00001 -0.00004 0.00002 -0.00002 2.09739 A54 2.18860 -0.00000 0.00004 -0.00001 0.00003 2.18863 A55 2.12300 0.00000 0.00004 -0.00000 0.00004 2.12303 A56 2.08074 -0.00000 -0.00002 -0.00000 -0.00002 2.08072 A57 2.07945 0.00000 -0.00003 0.00001 -0.00002 2.07943 A58 2.10563 -0.00000 0.00002 -0.00000 0.00001 2.10565 A59 2.10835 0.00000 0.00002 0.00001 0.00003 2.10838 A60 2.06919 -0.00000 -0.00003 -0.00001 -0.00004 2.06915 A61 2.08975 -0.00000 0.00001 -0.00000 0.00000 2.08975 A62 2.09949 -0.00000 -0.00000 -0.00001 -0.00001 2.09948 A63 2.09395 0.00000 -0.00001 0.00001 0.00000 2.09395 A64 2.09600 0.00000 -0.00002 0.00001 -0.00001 2.09600 A65 2.09265 -0.00000 0.00000 -0.00001 -0.00000 2.09264 A66 2.09454 -0.00000 0.00001 -0.00000 0.00001 2.09455 A67 2.08914 -0.00000 0.00001 -0.00001 0.00000 2.08914 A68 2.09356 0.00000 -0.00001 0.00001 0.00000 2.09356 A69 2.10049 -0.00000 -0.00000 0.00000 -0.00000 2.10049 A70 2.10640 0.00000 0.00001 0.00000 0.00001 2.10641 A71 2.07850 -0.00000 -0.00001 0.00000 -0.00001 2.07849 A72 2.09828 -0.00000 0.00000 -0.00000 -0.00000 2.09828 A73 3.14135 -0.00000 -0.00001 -0.00001 -0.00002 3.14134 A74 3.14139 -0.00000 -0.00004 0.00003 -0.00001 3.14138 D1 -0.00612 -0.00000 0.00002 -0.00001 0.00002 -0.00610 D2 3.08236 -0.00000 -0.00001 -0.00004 -0.00005 3.08231 D3 0.00058 -0.00000 0.00003 -0.00001 0.00002 0.00060 D4 3.13441 0.00000 0.00021 0.00002 0.00023 3.13465 D5 -2.88396 -0.00001 -0.00017 -0.00026 -0.00043 -2.88439 D6 -0.78388 -0.00001 -0.00013 -0.00025 -0.00038 -0.78427 D7 1.29019 -0.00000 -0.00034 -0.00020 -0.00054 1.28965 D8 0.00240 -0.00000 -0.00001 0.00002 0.00001 0.00241 D9 3.13662 0.00000 0.00000 0.00001 0.00001 3.13663 D10 -0.00467 0.00000 0.00000 0.00001 0.00001 -0.00466 D11 3.13816 0.00000 -0.00000 -0.00000 -0.00000 3.13816 D12 -0.00373 -0.00000 -0.00001 0.00004 0.00003 -0.00370 D13 -3.11342 -0.00000 -0.00002 -0.00002 -0.00004 -3.11347 D14 0.00080 0.00000 0.00001 -0.00004 -0.00003 0.00078 D15 -3.13356 -0.00000 -0.00000 -0.00002 -0.00003 -3.13358 D16 0.00558 0.00000 0.00000 -0.00003 -0.00003 0.00555 D17 -3.13719 -0.00000 0.00001 -0.00002 -0.00001 -3.13721 D18 3.11189 0.00000 0.00002 0.00003 0.00006 3.11195 D19 -0.03088 0.00000 0.00002 0.00005 0.00007 -0.03081 D20 1.78311 0.00000 0.00000 0.00008 0.00008 1.78319 D21 -0.33329 0.00000 0.00001 0.00006 0.00007 -0.33322 D22 -2.40999 -0.00000 -0.00002 0.00006 0.00004 -2.40995 D23 -1.31973 0.00000 -0.00002 0.00000 -0.00001 -1.31974 D24 2.84705 -0.00000 -0.00001 -0.00001 -0.00002 2.84703 D25 0.77036 -0.00000 -0.00004 -0.00001 -0.00006 0.77030 D26 0.01016 0.00000 -0.00007 0.00002 -0.00005 0.01011 D27 -3.08059 0.00000 -0.00003 0.00005 0.00002 -3.08057 D28 -0.00990 -0.00000 0.00009 -0.00003 0.00006 -0.00983 D29 -3.14144 -0.00000 -0.00000 -0.00003 -0.00003 -3.14147 D30 1.13915 0.00000 0.00002 -0.00005 -0.00003 1.13913 D31 -0.97409 0.00000 0.00000 -0.00003 -0.00003 -0.97412 D32 -3.02256 -0.00000 0.00015 -0.00010 0.00004 -3.02252 D33 -3.05232 0.00000 0.00003 -0.00003 -0.00000 -3.05233 D34 1.11762 0.00000 0.00001 -0.00002 -0.00001 1.11761 D35 -0.93085 -0.00000 0.00015 -0.00009 0.00006 -0.93079 D36 -0.96502 0.00000 0.00004 -0.00005 -0.00002 -0.96504 D37 -3.07826 0.00000 0.00002 -0.00004 -0.00002 -3.07828 D38 1.15645 -0.00001 0.00016 -0.00011 0.00005 1.15650 D39 -0.04526 0.00000 0.00005 0.00016 0.00021 -0.04505 D40 -3.13036 0.00000 0.00011 0.00011 0.00022 -3.13014 D41 1.99769 0.00000 0.00008 0.00014 0.00022 1.99792 D42 -1.08741 0.00000 0.00014 0.00009 0.00023 -1.08718 D43 -2.18269 0.00000 0.00012 0.00016 0.00028 -2.18241 D44 1.01539 0.00000 0.00018 0.00011 0.00029 1.01568 D45 0.10625 0.00000 -0.00026 0.00036 0.00009 0.10634 D46 -3.02726 0.00000 -0.00010 0.00026 0.00016 -3.02710 D47 -1.94300 0.00001 -0.00038 0.00041 0.00003 -1.94297 D48 1.20667 0.00001 -0.00021 0.00032 0.00010 1.20678 D49 2.24089 0.00000 -0.00036 0.00036 0.00000 2.24089 D50 -0.89262 0.00000 -0.00019 0.00026 0.00007 -0.89255 D51 -3.10963 0.00000 0.00009 -0.00002 0.00007 -3.10956 D52 -0.03051 0.00000 -0.00004 0.00006 0.00003 -0.03048 D53 -0.02248 0.00000 0.00003 0.00003 0.00007 -0.02241 D54 3.05665 0.00000 -0.00009 0.00011 0.00002 3.05667 D55 0.05781 -0.00000 -0.00002 -0.00017 -0.00019 0.05762 D56 -3.12456 0.00000 -0.00016 0.00005 -0.00011 -3.12467 D57 -3.02823 -0.00000 0.00004 -0.00022 -0.00018 -3.02841 D58 0.07259 0.00000 -0.00010 -0.00000 -0.00010 0.07249 D59 3.14033 0.00000 0.00003 0.00007 0.00010 3.14043 D60 -0.05749 0.00000 0.00001 -0.00003 -0.00002 -0.05751 D61 0.05879 0.00000 0.00015 -0.00000 0.00014 0.05893 D62 -3.13903 -0.00000 0.00013 -0.00011 0.00003 -3.13901 D63 -3.10976 -0.00000 -0.00001 -0.00010 -0.00011 -3.10987 D64 0.09108 -0.00000 0.00000 -0.00010 -0.00010 0.09098 D65 0.08885 0.00000 0.00000 0.00000 0.00000 0.08885 D66 -2.99350 -0.00000 0.00001 0.00000 0.00002 -2.99349 D67 -0.03880 -0.00000 -0.00006 0.00003 -0.00003 -0.03883 D68 3.04071 0.00000 -0.00008 0.00003 -0.00005 3.04067 D69 3.05836 0.00000 -0.00003 0.00020 0.00017 3.05853 D70 -0.04156 0.00000 0.00011 -0.00003 0.00008 -0.04148 D71 0.07942 -0.00000 0.00041 -0.00007 0.00034 0.07976 D72 -3.11982 -0.00000 0.00037 -0.00010 0.00027 -3.11955 D73 -3.07013 0.00000 0.00025 0.00003 0.00027 -3.06985 D74 0.01382 -0.00000 0.00021 -0.00001 0.00020 0.01402 D75 0.00513 0.00000 -0.00007 0.00003 -0.00005 0.00508 D76 3.13607 0.00000 0.00002 0.00002 0.00005 3.13612 D77 -3.12795 -0.00000 -0.00028 -0.00001 -0.00029 -3.12823 D78 0.00299 -0.00000 -0.00018 -0.00001 -0.00019 0.00280 D79 -3.07708 -0.00000 -0.00224 -0.00005 -0.00230 -3.07938 D80 0.06453 -0.00000 -0.00218 -0.00006 -0.00223 0.06230 D81 0.07573 -0.00000 -0.00234 -0.00005 -0.00239 0.07334 D82 -3.06584 -0.00000 -0.00228 -0.00005 -0.00233 -3.06817 D83 -3.13886 -0.00000 -0.00001 -0.00001 -0.00002 -3.13888 D84 0.00831 -0.00000 -0.00018 -0.00001 -0.00020 0.00811 D85 0.00271 -0.00000 -0.00007 -0.00001 -0.00008 0.00263 D86 -3.13330 -0.00000 -0.00025 -0.00001 -0.00026 -3.13356 D87 3.13914 0.00000 0.00001 0.00001 0.00002 3.13915 D88 -0.00125 0.00000 -0.00001 0.00001 -0.00000 -0.00125 D89 -0.00243 0.00000 0.00007 0.00001 0.00008 -0.00236 D90 3.14036 0.00000 0.00005 0.00001 0.00006 3.14042 D91 -0.00098 0.00000 0.00003 0.00000 0.00003 -0.00095 D92 -3.14073 -0.00000 -0.00003 -0.00000 -0.00003 -3.14076 D93 3.13515 0.00000 0.00020 0.00001 0.00021 3.13536 D94 -0.00459 0.00000 0.00014 0.00000 0.00014 -0.00445 D95 -0.00105 0.00000 0.00002 0.00000 0.00002 -0.00103 D96 3.14122 0.00000 -0.00001 0.00000 -0.00001 3.14122 D97 3.13870 0.00000 0.00008 0.00001 0.00009 3.13879 D98 -0.00221 0.00000 0.00005 0.00001 0.00006 -0.00216 D99 0.00132 -0.00000 -0.00003 -0.00000 -0.00003 0.00130 D100 -3.14100 0.00000 -0.00001 -0.00000 -0.00001 -3.14101 D101 -3.14095 -0.00000 0.00001 -0.00000 0.00000 -3.14095 D102 -0.00009 -0.00000 0.00002 -0.00000 0.00002 -0.00007 D103 0.00044 -0.00000 -0.00002 -0.00000 -0.00002 0.00041 D104 3.14081 -0.00000 -0.00000 -0.00000 -0.00001 3.14080 D105 -3.14042 -0.00000 -0.00004 -0.00000 -0.00004 -3.14046 D106 -0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.007961 0.000006 NO RMS Displacement 0.001271 0.000004 NO Predicted change in Energy=-2.654279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189020 5.349814 7.722438 2 9 0 -0.347746 7.425153 1.452840 3 9 0 2.947619 10.164296 4.810399 4 8 0 2.717697 5.927279 5.037850 5 1 0 1.770306 5.740085 4.988912 6 7 0 5.183622 6.077886 1.634267 7 7 0 4.918637 8.142915 2.522021 8 7 0 4.750162 7.192185 3.468875 9 7 0 1.878469 7.722005 8.748451 10 7 0 -0.095400 9.156090 15.951174 11 6 0 5.176176 7.423985 1.444376 12 6 0 4.907531 5.971257 2.921080 13 6 0 4.410750 7.545924 4.824500 14 6 0 2.909156 7.319693 5.132716 15 6 0 2.010067 8.103345 4.117093 16 6 0 1.192902 7.402263 3.224298 17 6 0 0.433194 8.113952 2.306955 18 6 0 0.409973 9.510928 2.294766 19 6 0 1.249535 10.191159 3.155586 20 6 0 2.044278 9.495944 4.025152 21 6 0 2.557404 7.840399 6.470184 22 6 0 2.199903 7.118419 7.594460 23 6 0 1.756660 5.498286 9.346921 24 6 0 1.636859 6.842551 9.729983 25 6 0 1.267738 7.316463 11.073343 26 6 0 1.080210 6.427596 12.140927 27 6 0 0.729512 6.896384 13.397300 28 6 0 0.561549 8.272561 13.603899 29 6 0 0.748990 9.170769 12.543460 30 6 0 1.099079 8.691457 11.291784 31 6 0 0.199323 8.760028 14.898488 32 1 0 5.372072 7.889143 0.487620 33 1 0 4.813414 5.058817 3.491655 34 1 0 1.173044 6.319715 3.183749 35 1 0 -0.308877 10.012708 1.647595 36 1 0 2.570301 8.917845 6.598240 37 1 0 1.601005 4.615693 9.952410 38 1 0 1.210914 5.359652 12.003954 39 1 0 0.586631 6.203699 14.219328 40 1 0 0.618962 10.235187 12.705984 41 1 0 1.245399 9.378211 10.465769 42 1 0 4.666644 8.593932 4.965009 43 1 0 4.992314 6.930328 5.515189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.074607 0.000000 3 F 5.677560 5.443852 0.000000 4 O 2.796422 4.949026 4.249342 0.000000 5 H 2.792811 4.453022 4.581656 0.966947 0.000000 6 N 6.823750 5.695970 5.637931 4.205692 4.797758 7 N 6.503581 5.421542 3.634222 4.010309 4.665955 8 N 5.295902 5.487016 3.725895 2.862269 3.646732 9 N 2.603158 7.633485 4.755641 4.206412 4.251333 10 N 9.349781 14.603476 11.592813 11.723454 11.632761 11 C 7.255298 5.523929 4.879127 4.604053 5.196076 12 C 5.552434 5.646900 4.999236 3.045984 3.764512 13 C 4.261107 5.833178 2.999471 2.352012 3.203128 14 C 3.332519 4.915284 2.863064 1.408713 1.952644 15 C 4.540096 3.621805 2.367952 2.466535 2.530326 16 C 5.043616 2.347804 3.636423 2.790976 2.492006 17 C 6.328573 1.346782 4.097984 4.178311 3.823089 18 C 7.066789 2.373485 3.632484 5.068790 4.829926 19 C 6.721413 3.619590 2.371205 4.886623 4.841936 20 C 5.557091 4.077590 1.370887 3.770201 3.887205 21 C 2.811914 5.812579 2.882300 2.395267 2.687938 22 C 1.773262 6.656133 4.193739 2.867609 2.978798 23 C 1.687580 8.393918 6.615895 4.435733 4.364733 24 C 2.561910 8.531658 6.079013 4.901229 4.869394 25 C 3.993123 9.755802 7.082134 6.360769 6.305381 26 C 4.681252 10.829099 8.437227 7.306531 7.218048 27 C 6.060206 12.004591 9.451673 8.647106 8.551097 28 C 6.766291 12.214465 9.305785 9.139284 9.060492 29 C 6.317882 11.280596 8.100697 8.410125 8.359657 30 C 5.009469 10.025051 6.898892 7.026542 6.991948 31 C 8.190492 13.522819 10.549628 10.564036 10.477964 32 H 8.301964 5.819214 5.453505 5.621318 6.152463 33 H 4.987148 6.032734 5.593406 2.745355 3.459251 34 H 4.751064 2.555551 4.536068 2.444923 1.987789 35 H 8.055171 2.595164 4.542144 6.111031 5.808847 36 H 3.760325 6.100677 2.211874 3.376392 3.650765 37 H 2.420221 9.161517 7.683791 5.207702 5.092076 38 H 4.391829 10.863780 8.823150 7.149769 7.047585 39 H 6.745840 12.858781 10.478003 9.429602 9.317543 40 H 7.153159 11.638903 8.232128 9.042292 9.004706 41 H 4.964300 9.358709 5.958078 6.598401 6.596017 42 H 4.926087 6.232615 2.333452 3.303746 4.066176 43 H 3.902362 6.727835 3.890509 2.531371 3.474907 6 7 8 9 10 6 N 0.000000 7 N 2.263331 0.000000 8 N 2.189826 1.352333 0.000000 9 N 8.014910 6.941774 6.033345 0.000000 10 N 15.566543 14.370430 13.533077 7.604734 0.000000 11 C 1.359446 1.320797 2.081782 8.019551 15.531803 12 C 1.320411 2.208047 1.347409 6.796954 14.316278 13 C 3.595838 2.432233 1.441544 4.673419 12.112015 14 C 4.353668 3.395797 2.484739 3.781232 11.377116 15 C 4.509807 3.317469 2.959480 4.648894 12.065933 16 C 4.495333 3.863012 3.571842 5.575706 12.911584 17 C 5.211971 4.490690 4.564640 6.613268 13.694166 18 C 5.916904 4.717113 5.058888 6.856149 13.670362 19 C 5.891558 4.249590 4.620214 6.145927 12.907645 20 C 5.220625 3.514546 3.597021 5.048158 12.121209 21 C 5.778371 4.610307 3.773092 2.380225 9.932652 22 C 6.746050 5.845576 4.850744 1.341391 8.902538 23 C 8.459613 7.973169 6.810416 2.306064 7.773405 24 C 8.871576 8.025942 7.001169 1.339858 6.859767 25 C 10.293900 9.334731 8.364846 2.437740 5.388471 26 C 11.284955 10.497581 9.447625 3.717742 4.831638 27 C 12.604681 11.720679 10.715724 4.859377 3.508422 28 C 13.017383 11.908361 11.019546 5.060905 2.592664 29 C 12.175482 10.902829 10.112974 4.216246 3.510802 30 C 10.806567 9.581162 8.762199 2.831224 4.832451 31 C 14.421397 13.260080 12.401787 6.459101 1.162701 32 H 2.151968 2.099712 3.124165 8.970760 16.450530 33 H 2.150685 3.234644 2.134427 6.583341 14.004418 34 H 4.306287 4.217987 3.693004 5.781864 13.140058 35 H 6.756518 5.620289 6.071762 7.775215 14.330797 36 H 6.287753 4.767679 4.186002 2.555792 9.728315 37 H 9.174130 8.868972 7.654523 3.343004 7.712209 38 H 11.127833 10.554659 9.419767 4.077332 5.630271 39 H 13.398953 12.623543 11.570840 5.822766 3.490139 40 H 12.676837 11.250686 10.566497 4.854329 3.493711 41 H 10.217494 8.838652 8.125183 2.468396 5.651261 42 H 4.206138 2.497020 2.051898 4.780022 11.987031 43 H 3.978042 3.230303 2.077163 4.558153 11.821532 11 12 13 14 15 11 C 0.000000 12 C 2.088838 0.000000 13 C 3.467850 2.519796 0.000000 14 C 4.330601 3.271561 1.549504 0.000000 15 C 4.198713 3.790982 2.564064 1.566513 0.000000 16 C 4.362920 3.992266 3.596642 2.567957 1.398698 17 C 4.869906 4.998799 4.741481 3.840073 2.400675 18 C 5.272114 5.757566 5.125135 4.370513 2.804009 19 C 5.099411 5.589588 4.447001 3.861179 2.421130 20 C 4.556556 4.673394 3.168868 2.590517 1.396049 21 C 5.682439 4.648971 2.495974 1.477731 2.430177 22 C 6.839233 5.521568 3.569774 2.569774 3.619144 23 C 8.823357 7.172386 5.629326 4.733424 5.848218 24 C 9.028628 7.603789 5.679170 4.793879 5.764844 25 C 10.392519 9.028679 6.998515 6.163223 7.039861 26 C 11.497214 9.993108 8.116235 7.297665 8.249527 27 C 12.764152 11.316487 9.352343 8.557651 9.445571 28 C 13.033375 11.760364 9.613647 8.841955 9.598246 29 C 12.076460 10.959951 8.696606 7.938005 8.586813 30 C 10.733156 9.590228 7.355622 6.564468 7.256167 31 C 14.407193 13.168249 10.986147 10.236605 10.952101 32 H 1.081726 3.133021 4.455386 5.288397 4.951973 33 H 3.149121 1.080259 2.850318 3.380952 4.185580 34 H 4.502210 3.759895 3.831239 2.795087 2.180155 35 H 6.068657 6.720566 6.201019 5.454735 3.888649 36 H 5.965276 5.259898 2.900961 2.194692 2.670836 37 H 9.646502 7.887348 6.540366 5.679113 6.810432 38 H 11.466885 9.825356 8.158633 7.344365 8.388627 39 H 13.629102 12.098538 10.231728 9.444898 10.377379 40 H 12.469759 11.502924 9.150278 8.432052 8.958179 41 H 10.032723 9.052120 6.723142 5.953742 6.520406 42 H 3.744764 3.333781 1.087909 2.177286 2.831438 43 H 4.104756 2.767021 1.092807 2.153471 3.496346 16 17 18 19 20 16 C 0.000000 17 C 1.387507 0.000000 18 C 2.433819 1.397222 0.000000 19 C 2.790317 2.387755 1.381517 0.000000 20 C 2.397855 2.730878 2.380213 1.367877 0.000000 21 C 3.548184 4.681835 4.983598 4.268859 2.997050 22 C 4.493655 5.663044 6.083972 5.481655 4.291480 23 C 6.436573 7.625903 8.224826 7.785427 6.662223 24 C 6.544793 7.626705 7.994245 7.388227 6.304885 25 C 7.849870 8.842059 9.089271 8.423484 7.418230 26 C 8.970449 9.998472 10.339393 9.743174 8.729833 27 C 10.196107 11.160915 11.410706 10.771197 9.814452 28 C 10.435139 11.298786 11.377742 10.645262 9.769725 29 C 9.495864 10.295757 10.259940 9.456422 8.622359 30 C 8.170383 9.027960 9.060504 8.274628 7.371874 31 C 11.794806 12.610267 12.627829 11.876315 11.053274 32 H 5.019156 5.268115 5.524345 5.423341 5.115678 33 H 4.321033 5.470255 6.375274 6.257404 5.257454 34 H 1.083490 2.129656 3.399472 3.872302 3.399329 35 H 3.399376 2.142591 1.089660 2.175898 3.384844 36 H 3.946859 4.860926 4.851665 3.900977 2.689178 37 H 7.293765 8.488497 9.166319 8.798078 7.690626 38 H 9.014152 10.110529 10.589756 10.081595 9.025778 39 H 11.076769 12.065540 12.375951 11.779036 10.811329 40 H 9.912479 10.614799 10.438472 9.571294 8.828072 41 H 7.506399 8.296040 8.214673 7.355249 6.491041 42 H 4.064116 5.021727 5.107870 4.183513 2.928099 43 H 4.461663 5.699062 6.166723 5.496284 4.182524 21 22 23 24 25 21 C 0.000000 22 C 1.383134 0.000000 23 C 3.795037 2.427429 0.000000 24 C 3.531203 2.225664 1.402903 0.000000 25 C 4.809035 3.607045 2.554475 1.471549 0.000000 26 C 6.027889 4.733002 3.021204 2.508923 1.401780 27 C 7.226153 5.990350 4.406277 3.778278 2.422175 28 C 7.420248 6.334793 5.219842 4.267135 2.795808 29 C 6.474945 5.550665 4.971960 3.758265 2.422559 30 C 5.108702 4.166109 3.796215 2.479291 1.402417 31 C 8.800146 7.748937 6.624512 5.697076 4.225770 32 H 6.611793 7.820733 9.862790 10.023396 11.367984 33 H 4.658156 5.282557 6.619745 7.224192 8.668954 34 H 3.876802 4.598559 6.245002 6.583439 7.952872 35 H 6.015967 7.073620 9.161118 8.897235 9.929762 36 H 1.085105 2.089877 4.462135 3.871172 4.928249 37 H 4.841418 3.490307 1.081580 2.238226 2.943079 38 H 6.212064 4.849226 2.716041 2.747974 2.167573 39 H 8.161616 6.879552 5.060329 4.654603 3.405786 40 H 6.955413 6.192035 5.917423 4.626303 3.406667 41 H 4.477825 3.776527 4.070262 2.669119 2.149524 42 H 2.698566 3.895634 6.103457 5.912014 7.106070 43 H 2.769301 3.486589 5.215589 5.388067 6.701838 26 27 28 29 30 26 C 0.000000 27 C 1.386082 0.000000 28 C 2.411056 1.401698 0.000000 29 C 2.792264 2.429454 1.402299 0.000000 30 C 2.417947 2.791427 2.410454 1.385277 0.000000 31 C 3.717573 2.451089 1.429963 2.452958 3.717873 32 H 12.504230 13.754955 13.975869 12.975312 11.646121 33 H 9.519468 10.870911 11.430835 10.740710 9.371999 34 H 8.958309 10.239428 10.619184 9.793494 8.448128 35 H 11.175537 12.200217 12.113586 10.979427 9.835570 36 H 6.256444 7.328167 7.316470 6.223085 4.923932 37 H 2.888568 4.222359 5.271292 5.309254 4.319457 38 H 1.084596 2.129485 3.386227 3.876732 3.408903 39 H 2.147906 1.084416 2.158604 3.411510 3.875831 40 H 3.876827 3.411414 2.159039 1.084577 2.147924 41 H 3.396995 3.875498 3.396759 2.146218 1.084132 42 H 8.309592 9.459715 9.570031 8.550653 7.263960 43 H 7.710882 8.961043 9.319897 8.510109 7.185256 31 32 33 34 35 31 C 0.000000 32 H 15.335870 0.000000 33 H 12.849305 4.164982 0.000000 34 H 12.005765 5.231066 3.864836 0.000000 35 H 13.319672 6.174808 7.360669 4.265449 0.000000 36 H 8.633688 6.800575 5.438246 4.512356 5.830719 37 H 6.603326 10.701340 7.228920 6.992969 10.086892 38 H 4.578668 12.503580 9.248121 8.872382 11.454906 39 H 2.673216 14.639023 11.587037 11.051758 13.166586 40 H 2.675680 13.318574 11.370668 10.310718 11.099476 41 H 4.596241 10.900010 8.945734 7.898573 8.976556 42 H 10.893051 4.587088 3.832668 4.533232 6.146054 43 H 10.694244 5.132251 2.762109 4.516114 7.249964 36 37 38 39 40 36 H 0.000000 37 H 5.540623 0.000000 38 H 6.612897 2.216862 0.000000 39 H 8.329618 4.664473 2.451536 0.000000 40 H 6.545812 6.334453 4.961259 4.306292 0.000000 41 H 4.114011 4.803288 4.303024 4.959911 2.478991 42 H 2.677128 7.078043 8.482297 10.392408 8.888203 43 H 3.315021 6.045447 7.672683 9.782641 9.041893 41 42 43 41 H 0.000000 42 H 6.525210 0.000000 43 H 6.673810 1.782228 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148854 0.0583588 0.0552165 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4956041453 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.001939 -0.001034 0.000563 Rot= 1.000000 0.000017 -0.000006 -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= 37171200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3335 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1956 1839. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297127 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006112 -0.000011705 0.000009215 2 9 -0.000000221 -0.000002614 0.000000046 3 9 0.000013917 0.000005021 0.000009050 4 8 -0.000018073 -0.000032034 -0.000004007 5 1 0.000016410 0.000003146 0.000006349 6 7 -0.000003056 -0.000005470 0.000002994 7 7 -0.000002932 -0.000006646 -0.000010817 8 7 -0.000002803 -0.000004742 0.000008300 9 7 0.000002170 -0.000005980 -0.000009133 10 7 -0.000000239 0.000002908 0.000008485 11 6 0.000004312 0.000019218 -0.000005462 12 6 -0.000001543 -0.000004487 -0.000006432 13 6 0.000002741 -0.000010154 0.000007432 14 6 -0.000015718 0.000055687 -0.000018026 15 6 0.000019150 -0.000030455 0.000012956 16 6 0.000001985 0.000012502 -0.000009664 17 6 -0.000008702 -0.000004968 -0.000004930 18 6 -0.000004763 0.000001395 0.000000575 19 6 0.000014449 0.000008780 0.000014263 20 6 -0.000028856 -0.000003041 -0.000022915 21 6 -0.000001711 -0.000013585 0.000011624 22 6 0.000008116 0.000020152 0.000000687 23 6 0.000007016 0.000001995 -0.000012316 24 6 -0.000002330 0.000000944 0.000008725 25 6 -0.000000702 -0.000000297 0.000003624 26 6 0.000003446 -0.000006607 -0.000007876 27 6 -0.000000772 -0.000000285 0.000011591 28 6 0.000000585 -0.000001721 0.000003386 29 6 0.000000442 0.000008882 -0.000000905 30 6 0.000003314 -0.000000442 0.000000166 31 6 0.000005893 -0.000005238 -0.000012557 32 1 -0.000001827 -0.000000583 -0.000000456 33 1 -0.000001146 0.000005103 0.000003156 34 1 0.000000475 0.000002338 0.000009456 35 1 -0.000001561 -0.000004213 -0.000001021 36 1 -0.000005355 0.000000226 -0.000004259 37 1 0.000002126 0.000000193 -0.000001017 38 1 -0.000000449 0.000003987 0.000002448 39 1 0.000002222 0.000001140 -0.000002581 40 1 0.000001913 -0.000002682 -0.000000967 41 1 0.000000134 -0.000000279 0.000001285 42 1 0.000001164 -0.000001055 -0.000001248 43 1 -0.000003110 0.000005666 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055687 RMS 0.000009961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028457 RMS 0.000004476 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= -3.64D-08 DEPred=-2.65D-08 R= 1.37D+00 Trust test= 1.37D+00 RLast= 4.84D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00278 0.00468 0.00912 0.01183 Eigenvalues --- 0.01222 0.01490 0.01554 0.01704 0.01735 Eigenvalues --- 0.01787 0.01821 0.01994 0.02031 0.02049 Eigenvalues --- 0.02063 0.02064 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02182 0.02199 0.02205 0.02217 Eigenvalues --- 0.02275 0.02300 0.02359 0.02421 0.02452 Eigenvalues --- 0.02482 0.02514 0.02574 0.03602 0.04512 Eigenvalues --- 0.05523 0.06356 0.06818 0.06992 0.07553 Eigenvalues --- 0.08043 0.08384 0.09478 0.12340 0.13104 Eigenvalues --- 0.15701 0.15854 0.15975 0.15996 0.16002 Eigenvalues --- 0.16003 0.16006 0.16011 0.16082 0.16265 Eigenvalues --- 0.16512 0.17677 0.20490 0.22012 0.22159 Eigenvalues --- 0.22609 0.23034 0.23607 0.23809 0.23832 Eigenvalues --- 0.23971 0.24150 0.24348 0.24954 0.24979 Eigenvalues --- 0.25024 0.25065 0.25504 0.25846 0.26212 Eigenvalues --- 0.27476 0.28163 0.31377 0.32552 0.34369 Eigenvalues --- 0.34448 0.34903 0.34972 0.35181 0.35318 Eigenvalues --- 0.35363 0.35444 0.35464 0.35527 0.35702 Eigenvalues --- 0.35800 0.35889 0.36323 0.36823 0.38638 Eigenvalues --- 0.39949 0.41150 0.41633 0.41744 0.42360 Eigenvalues --- 0.43778 0.44456 0.44581 0.45468 0.46026 Eigenvalues --- 0.46482 0.46691 0.46899 0.47057 0.48797 Eigenvalues --- 0.49015 0.50366 0.51585 0.52056 0.52556 Eigenvalues --- 0.53869 0.54171 0.55402 0.55883 0.57404 Eigenvalues --- 0.60738 0.67910 1.26642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.03278087D-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: 1.81013 -0.81013 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00092313 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35098 0.00001 0.00003 0.00003 0.00006 3.35104 R2 3.18906 -0.00001 0.00003 -0.00003 0.00000 3.18907 R3 2.54505 0.00000 -0.00002 0.00001 -0.00001 2.54504 R4 2.59060 0.00002 0.00004 0.00003 0.00008 2.59068 R5 1.82726 -0.00002 -0.00001 -0.00002 -0.00002 1.82724 R6 2.66208 0.00003 0.00002 0.00004 0.00006 2.66214 R7 2.56898 0.00001 -0.00000 0.00002 0.00001 2.56900 R8 2.49522 0.00000 -0.00002 -0.00000 -0.00002 2.49519 R9 2.55554 0.00001 -0.00000 0.00001 0.00001 2.55555 R10 2.49594 -0.00001 0.00000 -0.00001 -0.00001 2.49594 R11 2.54623 -0.00000 0.00002 -0.00000 0.00002 2.54625 R12 2.72412 0.00000 -0.00002 0.00000 -0.00001 2.72411 R13 2.53486 -0.00001 -0.00002 -0.00000 -0.00002 2.53484 R14 2.53197 0.00001 0.00001 -0.00000 0.00000 2.53197 R15 2.19719 0.00001 0.00000 0.00000 0.00001 2.19719 R16 2.04417 -0.00000 -0.00001 -0.00000 -0.00001 2.04416 R17 2.04139 -0.00000 -0.00001 -0.00000 -0.00001 2.04139 R18 2.92814 -0.00000 -0.00002 0.00000 -0.00002 2.92812 R19 2.05585 -0.00000 -0.00001 -0.00000 -0.00001 2.05584 R20 2.06511 -0.00000 -0.00001 -0.00000 -0.00001 2.06509 R21 2.96028 -0.00002 0.00004 -0.00007 -0.00003 2.96025 R22 2.79251 0.00000 0.00002 0.00001 0.00003 2.79254 R23 2.64316 -0.00001 -0.00000 -0.00001 -0.00001 2.64315 R24 2.63815 0.00000 0.00000 0.00000 0.00000 2.63815 R25 2.62201 0.00000 -0.00000 0.00000 -0.00000 2.62201 R26 2.04750 -0.00000 -0.00001 -0.00001 -0.00001 2.04749 R27 2.64037 0.00001 0.00003 -0.00000 0.00003 2.64039 R28 2.61069 0.00001 -0.00000 0.00002 0.00002 2.61071 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58491 -0.00001 -0.00002 -0.00001 -0.00003 2.58489 R31 2.61374 -0.00001 0.00001 -0.00001 -0.00001 2.61374 R32 2.05055 -0.00000 -0.00001 0.00000 -0.00001 2.05054 R33 2.65110 0.00000 -0.00001 0.00001 -0.00000 2.65110 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00001 2.04388 R35 2.78082 0.00000 0.00003 -0.00000 0.00003 2.78085 R36 2.64898 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65018 0.00000 0.00002 -0.00000 0.00002 2.65020 R38 2.61932 0.00001 -0.00001 0.00001 -0.00000 2.61931 R39 2.04959 -0.00000 -0.00001 -0.00001 -0.00002 2.04957 R40 2.64883 -0.00000 0.00001 -0.00000 0.00001 2.64883 R41 2.04925 -0.00000 -0.00000 -0.00000 -0.00001 2.04924 R42 2.64996 0.00000 0.00001 0.00000 0.00001 2.64997 R43 2.70224 -0.00001 -0.00002 -0.00001 -0.00002 2.70221 R44 2.61780 -0.00000 -0.00002 0.00000 -0.00002 2.61778 R45 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04955 R46 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 A1 1.55409 -0.00000 -0.00001 -0.00000 -0.00001 1.55408 A2 1.90490 -0.00000 0.00003 -0.00002 0.00001 1.90491 A3 1.78743 0.00000 -0.00000 0.00001 0.00001 1.78744 A4 1.78533 0.00001 0.00000 0.00001 0.00001 1.78534 A5 1.91541 -0.00000 -0.00001 0.00000 -0.00001 1.91540 A6 2.11209 -0.00000 -0.00002 -0.00001 -0.00002 2.11207 A7 2.25516 0.00000 0.00003 0.00001 0.00004 2.25519 A8 1.95852 0.00000 0.00002 0.00001 0.00002 1.95854 A9 2.01094 -0.00001 0.00001 -0.00001 -0.00001 2.01093 A10 2.15118 0.00000 0.00001 0.00000 0.00001 2.15119 A11 2.12104 0.00000 -0.00001 0.00001 -0.00000 2.12103 A12 1.92565 0.00000 0.00001 -0.00001 0.00000 1.92566 A13 2.21576 0.00001 -0.00001 0.00003 0.00002 2.21578 A14 2.14177 -0.00001 -0.00000 -0.00002 -0.00002 2.14175 A15 1.95994 0.00000 -0.00001 0.00000 -0.00001 1.95994 A16 1.87807 -0.00000 0.00002 -0.00002 -0.00000 1.87807 A17 1.90798 0.00000 0.00002 0.00003 0.00005 1.90803 A18 1.92080 0.00000 -0.00000 -0.00001 -0.00001 1.92079 A19 1.88363 -0.00000 -0.00003 0.00000 -0.00003 1.88360 A20 1.91330 -0.00000 0.00001 -0.00001 0.00000 1.91330 A21 1.83654 0.00000 -0.00001 -0.00005 -0.00006 1.83648 A22 1.95282 0.00000 -0.00001 0.00004 0.00003 1.95285 A23 1.95723 -0.00001 0.00002 -0.00005 -0.00003 1.95720 A24 1.93285 -0.00000 0.00004 0.00001 0.00005 1.93290 A25 1.93827 -0.00000 0.00007 -0.00004 0.00003 1.93831 A26 1.84825 0.00001 -0.00011 0.00009 -0.00002 1.84823 A27 2.09255 0.00001 -0.00002 0.00004 0.00002 2.09258 A28 2.12663 -0.00000 0.00001 -0.00002 -0.00001 2.12662 A29 2.06267 -0.00001 0.00001 -0.00003 -0.00001 2.06266 A30 2.07693 0.00001 -0.00002 0.00002 0.00000 2.07693 A31 2.13578 -0.00001 -0.00003 -0.00003 -0.00007 2.13571 A32 2.06883 0.00000 0.00005 0.00002 0.00007 2.06890 A33 2.06514 -0.00000 0.00001 0.00000 0.00001 2.06514 A34 2.08999 0.00001 -0.00001 0.00001 -0.00000 2.08999 A35 2.12669 -0.00001 -0.00000 -0.00001 -0.00001 2.12668 A36 2.06776 0.00000 0.00001 0.00001 0.00002 2.06778 A37 2.06753 -0.00000 -0.00001 -0.00002 -0.00003 2.06750 A38 2.14628 0.00000 -0.00000 0.00001 0.00001 2.14629 A39 2.09317 -0.00001 -0.00002 -0.00004 -0.00005 2.09312 A40 2.05415 -0.00001 0.00000 -0.00004 -0.00004 2.05411 A41 2.09347 -0.00000 -0.00001 -0.00001 -0.00002 2.09345 A42 2.13485 0.00001 0.00001 0.00004 0.00006 2.13491 A43 2.23101 -0.00000 -0.00000 -0.00001 -0.00001 2.23100 A44 2.04189 -0.00000 -0.00002 -0.00001 -0.00003 2.04186 A45 2.01026 0.00000 0.00003 0.00002 0.00004 2.01030 A46 1.96625 -0.00000 -0.00001 -0.00001 -0.00002 1.96624 A47 2.19059 -0.00000 -0.00001 -0.00001 -0.00002 2.19057 A48 2.12509 0.00001 0.00001 0.00002 0.00003 2.12512 A49 1.94875 0.00001 -0.00000 0.00002 0.00002 1.94877 A50 2.09898 -0.00000 -0.00003 -0.00001 -0.00004 2.09894 A51 2.23542 -0.00000 0.00003 -0.00001 0.00002 2.23545 A52 1.99711 -0.00000 -0.00000 -0.00001 -0.00001 1.99710 A53 2.09739 0.00000 -0.00002 0.00001 -0.00001 2.09739 A54 2.18863 0.00000 0.00002 0.00000 0.00002 2.18866 A55 2.12303 0.00000 0.00003 0.00000 0.00003 2.12307 A56 2.08072 -0.00000 -0.00001 -0.00001 -0.00002 2.08070 A57 2.07943 0.00000 -0.00002 0.00000 -0.00001 2.07942 A58 2.10565 -0.00000 0.00001 -0.00000 0.00001 2.10565 A59 2.10838 0.00000 0.00003 0.00001 0.00003 2.10841 A60 2.06915 -0.00000 -0.00003 -0.00000 -0.00004 2.06911 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09948 -0.00000 -0.00000 -0.00000 -0.00001 2.09948 A63 2.09395 0.00000 0.00000 0.00000 0.00001 2.09396 A64 2.09600 0.00000 -0.00001 0.00001 0.00000 2.09600 A65 2.09264 -0.00000 -0.00000 -0.00001 -0.00001 2.09263 A66 2.09455 -0.00000 0.00001 -0.00000 0.00001 2.09456 A67 2.08914 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09356 0.00000 0.00000 0.00000 0.00001 2.09356 A69 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A70 2.10641 0.00000 0.00001 0.00000 0.00001 2.10642 A71 2.07849 -0.00000 -0.00001 -0.00000 -0.00001 2.07849 A72 2.09828 -0.00000 -0.00000 -0.00000 -0.00000 2.09828 A73 3.14134 -0.00000 -0.00001 0.00000 -0.00001 3.14132 A74 3.14138 -0.00000 -0.00001 -0.00001 -0.00002 3.14136 D1 -0.00610 -0.00000 0.00001 -0.00012 -0.00011 -0.00621 D2 3.08231 -0.00000 -0.00004 -0.00009 -0.00013 3.08218 D3 0.00060 0.00000 0.00001 0.00012 0.00013 0.00073 D4 3.13465 0.00000 0.00019 0.00004 0.00023 3.13487 D5 -2.88439 -0.00000 -0.00035 -0.00024 -0.00058 -2.88497 D6 -0.78427 -0.00001 -0.00031 -0.00023 -0.00054 -0.78481 D7 1.28965 0.00000 -0.00044 -0.00013 -0.00057 1.28907 D8 0.00241 -0.00000 0.00001 -0.00003 -0.00002 0.00239 D9 3.13663 0.00000 0.00001 0.00001 0.00002 3.13665 D10 -0.00466 0.00000 0.00001 -0.00001 -0.00000 -0.00466 D11 3.13816 0.00000 -0.00000 0.00002 0.00002 3.13818 D12 -0.00370 -0.00000 0.00003 -0.00006 -0.00004 -0.00373 D13 -3.11347 -0.00000 -0.00004 -0.00006 -0.00010 -3.11357 D14 0.00078 0.00000 -0.00002 0.00006 0.00004 0.00081 D15 -3.13358 0.00000 -0.00002 0.00001 -0.00001 -3.13359 D16 0.00555 0.00000 -0.00002 0.00005 0.00003 0.00558 D17 -3.13721 0.00000 -0.00001 0.00002 0.00000 -3.13720 D18 3.11195 0.00000 0.00005 0.00005 0.00009 3.11204 D19 -0.03081 0.00000 0.00006 0.00002 0.00007 -0.03074 D20 1.78319 0.00000 0.00006 0.00001 0.00007 1.78326 D21 -0.33322 -0.00000 0.00006 0.00003 0.00009 -0.33313 D22 -2.40995 0.00000 0.00003 0.00003 0.00006 -2.40989 D23 -1.31974 0.00000 -0.00001 0.00001 -0.00001 -1.31975 D24 2.84703 -0.00000 -0.00002 0.00003 0.00001 2.84704 D25 0.77030 0.00000 -0.00005 0.00003 -0.00001 0.77029 D26 0.01011 0.00000 -0.00004 0.00009 0.00005 0.01016 D27 -3.08057 0.00000 0.00002 0.00006 0.00007 -3.08050 D28 -0.00983 -0.00000 0.00005 0.00001 0.00006 -0.00978 D29 -3.14147 -0.00000 -0.00002 -0.00003 -0.00006 -3.14153 D30 1.13913 0.00001 -0.00002 0.00014 0.00012 1.13925 D31 -0.97412 0.00000 -0.00002 0.00012 0.00010 -0.97402 D32 -3.02252 -0.00000 0.00004 0.00003 0.00007 -3.02245 D33 -3.05233 0.00000 -0.00000 0.00011 0.00011 -3.05222 D34 1.11761 0.00000 -0.00001 0.00009 0.00008 1.11770 D35 -0.93079 -0.00001 0.00005 0.00000 0.00005 -0.93073 D36 -0.96504 0.00000 -0.00001 0.00010 0.00009 -0.96496 D37 -3.07828 0.00000 -0.00002 0.00008 0.00006 -3.07822 D38 1.15650 -0.00001 0.00004 -0.00001 0.00003 1.15654 D39 -0.04505 0.00000 0.00017 -0.00009 0.00008 -0.04496 D40 -3.13014 0.00000 0.00018 -0.00005 0.00012 -3.13002 D41 1.99792 0.00000 0.00018 -0.00012 0.00006 1.99798 D42 -1.08718 0.00000 0.00018 -0.00008 0.00010 -1.08708 D43 -2.18241 0.00000 0.00023 -0.00011 0.00012 -2.18230 D44 1.01568 0.00000 0.00023 -0.00007 0.00016 1.01584 D45 0.10634 0.00000 0.00007 0.00019 0.00026 0.10661 D46 -3.02710 -0.00000 0.00013 0.00011 0.00024 -3.02686 D47 -1.94297 0.00001 0.00003 0.00030 0.00033 -1.94263 D48 1.20678 0.00000 0.00008 0.00023 0.00031 1.20709 D49 2.24089 0.00001 0.00000 0.00026 0.00026 2.24116 D50 -0.89255 0.00000 0.00006 0.00019 0.00024 -0.89230 D51 -3.10956 0.00000 0.00006 0.00002 0.00008 -3.10948 D52 -0.03048 0.00000 0.00002 0.00009 0.00012 -0.03036 D53 -0.02241 -0.00000 0.00005 -0.00001 0.00004 -0.02237 D54 3.05667 0.00000 0.00002 0.00006 0.00008 3.05675 D55 0.05762 0.00000 -0.00015 0.00012 -0.00003 0.05759 D56 -3.12467 0.00000 -0.00009 -0.00010 -0.00019 -3.12486 D57 -3.02841 0.00000 -0.00015 0.00015 0.00001 -3.02840 D58 0.07249 0.00000 -0.00008 -0.00007 -0.00015 0.07234 D59 3.14043 -0.00000 0.00008 -0.00002 0.00006 3.14049 D60 -0.05751 0.00000 -0.00002 0.00008 0.00006 -0.05745 D61 0.05893 -0.00000 0.00012 -0.00009 0.00003 0.05896 D62 -3.13901 -0.00000 0.00002 0.00001 0.00003 -3.13898 D63 -3.10987 0.00000 -0.00009 0.00004 -0.00005 -3.10992 D64 0.09098 -0.00000 -0.00008 -0.00001 -0.00009 0.09089 D65 0.08885 0.00000 0.00000 -0.00005 -0.00005 0.08880 D66 -2.99349 -0.00000 0.00001 -0.00010 -0.00009 -2.99357 D67 -0.03883 -0.00000 -0.00003 -0.00003 -0.00006 -0.03889 D68 3.04067 -0.00000 -0.00004 0.00002 -0.00002 3.04065 D69 3.05853 -0.00000 0.00014 -0.00014 0.00000 3.05853 D70 -0.04148 0.00000 0.00007 0.00009 0.00016 -0.04132 D71 0.07976 -0.00000 0.00028 -0.00020 0.00008 0.07984 D72 -3.11955 -0.00000 0.00022 -0.00016 0.00005 -3.11950 D73 -3.06985 -0.00000 0.00022 -0.00012 0.00010 -3.06975 D74 0.01402 -0.00000 0.00016 -0.00009 0.00007 0.01409 D75 0.00508 -0.00000 -0.00004 -0.00010 -0.00014 0.00494 D76 3.13612 -0.00000 0.00004 -0.00006 -0.00002 3.13610 D77 -3.12823 -0.00000 -0.00023 -0.00001 -0.00024 -3.12848 D78 0.00280 0.00000 -0.00015 0.00003 -0.00012 0.00267 D79 -3.07938 -0.00000 -0.00186 0.00003 -0.00183 -3.08120 D80 0.06230 -0.00000 -0.00181 0.00001 -0.00180 0.06050 D81 0.07334 -0.00000 -0.00194 -0.00001 -0.00195 0.07138 D82 -3.06817 -0.00000 -0.00189 -0.00004 -0.00192 -3.07009 D83 -3.13888 -0.00000 -0.00001 -0.00002 -0.00003 -3.13891 D84 0.00811 -0.00000 -0.00016 -0.00001 -0.00017 0.00794 D85 0.00263 -0.00000 -0.00007 0.00001 -0.00006 0.00257 D86 -3.13356 -0.00000 -0.00021 0.00001 -0.00020 -3.13377 D87 3.13915 0.00000 0.00001 0.00001 0.00003 3.13918 D88 -0.00125 0.00000 -0.00000 0.00002 0.00002 -0.00124 D89 -0.00236 0.00000 0.00006 -0.00001 0.00006 -0.00230 D90 3.14042 0.00000 0.00005 -0.00000 0.00004 3.14047 D91 -0.00095 -0.00000 0.00002 -0.00000 0.00002 -0.00093 D92 -3.14076 -0.00000 -0.00003 -0.00000 -0.00003 -3.14079 D93 3.13536 0.00000 0.00017 -0.00000 0.00016 3.13552 D94 -0.00445 0.00000 0.00012 -0.00000 0.00011 -0.00434 D95 -0.00103 0.00000 0.00002 0.00000 0.00002 -0.00101 D96 3.14122 0.00000 -0.00000 0.00001 0.00000 3.14122 D97 3.13879 0.00000 0.00007 -0.00000 0.00007 3.13886 D98 -0.00216 0.00000 0.00005 0.00001 0.00005 -0.00210 D99 0.00130 -0.00000 -0.00002 -0.00000 -0.00002 0.00127 D100 -3.14101 0.00000 -0.00001 0.00000 -0.00000 -3.14102 D101 -3.14095 -0.00000 0.00000 -0.00001 -0.00001 -3.14095 D102 -0.00007 -0.00000 0.00002 -0.00000 0.00001 -0.00006 D103 0.00041 0.00000 -0.00002 0.00000 -0.00002 0.00040 D104 3.14080 0.00000 -0.00001 0.00000 -0.00000 3.14080 D105 -3.14046 -0.00000 -0.00003 -0.00000 -0.00003 -3.14049 D106 -0.00007 -0.00000 -0.00002 -0.00000 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.005409 0.000006 NO RMS Displacement 0.000923 0.000004 NO Predicted change in Energy=-2.016403D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.189911 5.349830 7.722636 2 9 0 -0.347950 7.424587 1.452829 3 9 0 2.947278 10.164281 4.810096 4 8 0 2.717781 5.927277 5.037915 5 1 0 1.770418 5.739879 4.989464 6 7 0 5.183813 6.078306 1.634292 7 7 0 4.918557 8.143260 2.522131 8 7 0 4.750063 7.192462 3.468919 9 7 0 1.878208 7.721979 8.748408 10 7 0 -0.095520 9.156117 15.951139 11 6 0 5.176298 7.424422 1.444479 12 6 0 4.907579 5.971574 2.921055 13 6 0 4.410574 7.546136 4.824533 14 6 0 2.908999 7.319760 5.132682 15 6 0 2.009824 8.103206 4.117000 16 6 0 1.192708 7.401977 3.224281 17 6 0 0.432996 8.113513 2.306824 18 6 0 0.409785 9.510501 2.294409 19 6 0 1.249309 10.190900 3.155150 20 6 0 2.043937 9.495797 4.024889 21 6 0 2.557073 7.840477 6.470119 22 6 0 2.199919 7.118458 7.594476 23 6 0 1.757678 5.498275 9.347157 24 6 0 1.637103 6.842516 9.730059 25 6 0 1.267848 7.316414 11.073402 26 6 0 1.078712 6.427443 12.140619 27 6 0 0.727957 6.896257 13.396964 28 6 0 0.561532 8.272572 13.603909 29 6 0 0.750539 9.170887 12.543832 30 6 0 1.100671 8.691545 11.292189 31 6 0 0.199260 8.760054 14.898467 32 1 0 5.372253 7.889660 0.487776 33 1 0 4.813471 5.059105 3.491576 34 1 0 1.172914 6.319425 3.183952 35 1 0 -0.309021 10.012149 1.647088 36 1 0 2.569550 8.917941 6.598025 37 1 0 1.602739 4.615655 9.952784 38 1 0 1.208052 5.359377 12.003380 39 1 0 0.583807 6.203480 14.218689 40 1 0 0.621696 10.235407 12.706616 41 1 0 1.248192 9.378376 10.466456 42 1 0 4.666351 8.594164 4.965067 43 1 0 4.992137 6.930599 5.515265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075015 0.000000 3 F 5.677625 5.443867 0.000000 4 O 2.796394 4.949089 4.249326 0.000000 5 H 2.792552 4.453483 4.581758 0.966934 0.000000 6 N 6.823640 5.696121 5.637642 4.205802 4.798226 7 N 6.503385 5.421807 3.633903 4.010383 4.666343 8 N 5.295638 5.487097 3.725654 2.862275 3.646963 9 N 2.603163 7.633459 4.755844 4.206376 4.250883 10 N 9.349828 14.603525 11.593009 11.723418 11.632315 11 C 7.255185 5.524254 4.878804 4.604187 5.196598 12 C 5.552249 5.646903 4.999005 3.046027 3.764808 13 C 4.260764 5.833242 2.999354 2.351975 3.203154 14 C 3.332503 4.915285 2.863009 1.408743 1.952666 15 C 4.540278 3.621799 2.367960 2.466567 2.530578 16 C 5.043899 2.347803 3.636433 2.791031 2.492426 17 C 6.328959 1.346775 4.098003 4.178365 3.823532 18 C 7.067226 2.373490 3.632490 5.068843 4.830345 19 C 6.721802 3.619616 2.371213 4.886686 4.842298 20 C 5.557309 4.077564 1.370928 3.770229 3.887434 21 C 2.811926 5.812514 2.882360 2.395280 2.687690 22 C 1.773293 6.656214 4.193847 2.867594 2.978429 23 C 1.687581 8.394329 6.616017 4.435697 4.364405 24 C 2.561923 8.531810 6.079204 4.901198 4.868965 25 C 3.993155 9.755918 7.082361 6.360748 6.304947 26 C 4.681301 10.828597 8.437539 7.306511 7.217355 27 C 6.060259 12.004128 9.451967 8.647081 8.550438 28 C 6.766344 12.214541 9.305993 9.139260 9.060056 29 C 6.317926 11.281250 8.100813 8.410103 8.359453 30 C 5.009511 10.025801 6.899017 7.026533 6.991798 31 C 8.190534 13.522873 10.549819 10.563998 10.477516 32 H 8.301882 5.819651 5.453151 5.621471 6.153046 33 H 4.986929 6.032599 5.593209 2.745324 3.459377 34 H 4.751215 2.555621 4.536036 2.444907 1.988154 35 H 8.055691 2.595136 4.542163 6.111089 5.809288 36 H 3.760357 6.100406 2.211953 3.376387 3.650502 37 H 2.420195 9.162124 7.683897 5.207649 5.091811 38 H 4.391913 10.862797 8.823567 7.149790 7.046705 39 H 6.745887 12.857934 10.478338 9.429568 9.316737 40 H 7.153196 11.639960 8.232158 9.042264 9.004653 41 H 4.964329 9.360045 5.958100 6.598396 6.596122 42 H 4.925713 6.232731 2.333344 3.303713 4.066198 43 H 3.901768 6.727848 3.890425 2.531248 3.474731 6 7 8 9 10 6 N 0.000000 7 N 2.263328 0.000000 8 N 2.189826 1.352337 0.000000 9 N 8.014944 6.941738 6.033320 0.000000 10 N 15.566515 14.370286 13.532976 7.604715 0.000000 11 C 1.359454 1.320792 2.081788 8.019559 15.531711 12 C 1.320399 2.208049 1.347418 6.796989 14.316264 13 C 3.595839 2.432213 1.441537 4.673392 12.111906 14 C 4.353701 3.395799 2.484719 3.781242 11.377099 15 C 4.509796 3.317521 2.959455 4.648935 12.065983 16 C 4.495452 3.863220 3.571907 5.575687 12.911602 17 C 5.211970 4.490824 4.564633 6.613315 13.694294 18 C 5.916677 4.717016 5.058735 6.856324 13.670669 19 C 5.891244 4.249344 4.619996 6.146187 12.908009 20 C 5.220443 3.514411 3.596884 5.048319 12.121390 21 C 5.778427 4.610303 3.773106 2.380231 9.932619 22 C 6.746060 5.845502 4.850663 1.341378 8.902523 23 C 8.459499 7.972960 6.810163 2.306054 7.773463 24 C 8.871561 8.025840 7.001061 1.339860 6.859780 25 C 10.293905 9.334645 8.364769 2.437749 5.388469 26 C 11.285240 10.497797 9.447880 3.717810 4.831620 27 C 12.604925 11.720842 10.715930 4.859420 3.508404 28 C 13.017373 11.908241 11.019458 5.060897 2.592654 29 C 12.175221 10.902425 10.112586 4.216184 3.510809 30 C 10.806296 9.580751 8.761784 2.831155 4.832445 31 C 14.421368 13.259935 12.401682 6.459078 1.162704 32 H 2.151979 2.099703 3.124167 8.970759 16.450412 33 H 2.150681 3.234637 2.134419 6.583384 14.004442 34 H 4.306611 4.218320 3.693156 5.781675 13.139894 35 H 6.756220 5.620144 6.071576 7.775448 14.331233 36 H 6.287809 4.767692 4.186075 2.555861 9.728312 37 H 9.173916 8.868667 7.654155 3.343001 7.712338 38 H 11.128410 10.555185 9.420354 4.077480 5.630217 39 H 13.399357 12.623878 11.571229 5.822825 3.490119 40 H 12.676386 11.250059 10.565887 4.854230 3.493737 41 H 10.216981 8.837952 8.124460 2.468250 5.651257 42 H 4.206110 2.496970 2.051885 4.779971 11.986868 43 H 3.978076 3.230296 2.077186 4.558076 11.821365 11 12 13 14 15 11 C 0.000000 12 C 2.088841 0.000000 13 C 3.467841 2.519820 0.000000 14 C 4.330639 3.271578 1.549492 0.000000 15 C 4.198771 3.790927 2.564085 1.566497 0.000000 16 C 4.363163 3.992276 3.596700 2.567958 1.398695 17 C 4.870052 4.998708 4.741509 3.840066 2.400672 18 C 5.271978 5.757330 5.125092 4.370493 2.804005 19 C 5.099121 5.589316 4.446933 3.861172 2.421158 20 C 4.556402 4.673227 3.168845 2.590497 1.396051 21 C 5.682473 4.649036 2.496007 1.477747 2.430160 22 C 6.839219 5.521561 3.569662 2.569776 3.619213 23 C 8.823227 7.172216 5.629007 4.733408 5.848400 24 C 9.028585 7.603755 5.679032 4.793888 5.764954 25 C 10.392489 9.028677 6.998419 6.163242 7.039965 26 C 11.497460 9.993418 8.116519 7.297764 8.249461 27 C 12.764349 11.316755 9.352570 8.557725 9.445509 28 C 13.033310 11.760362 9.613546 8.841954 9.598317 29 C 12.076138 10.959673 8.696162 7.937932 8.587039 30 C 10.732834 9.589926 7.355133 6.564402 7.256448 31 C 14.407103 13.168230 10.986031 10.236586 10.952151 32 H 1.081723 3.133021 4.455368 5.288436 4.952050 33 H 3.149123 1.080255 2.850338 3.380947 4.185468 34 H 4.502652 3.760032 3.831288 2.795033 2.180108 35 H 6.068451 6.720279 6.200963 5.454720 3.888646 36 H 5.965298 5.259998 2.901119 2.194684 2.670688 37 H 9.646282 7.887059 6.539925 5.679075 6.810661 38 H 11.467423 9.825982 8.159283 7.344578 8.388470 39 H 13.629458 12.098981 10.232157 9.445006 10.377216 40 H 12.469233 11.502447 9.149590 8.431918 8.958498 41 H 10.032150 9.051547 6.722281 5.953598 6.520869 42 H 3.744714 3.333790 1.087903 2.177265 2.831501 43 H 4.104763 2.767093 1.092800 2.153434 3.496333 16 17 18 19 20 16 C 0.000000 17 C 1.387507 0.000000 18 C 2.433825 1.397235 0.000000 19 C 2.790354 2.387794 1.381528 0.000000 20 C 2.397843 2.730859 2.380175 1.367863 0.000000 21 C 3.548131 4.681803 4.983611 4.268929 2.997089 22 C 4.493713 5.663163 6.084173 5.481895 4.291622 23 C 6.436838 7.626306 8.225328 7.785892 6.662481 24 C 6.544893 7.626908 7.994582 7.388605 6.305107 25 C 7.849947 8.842242 9.089610 8.423879 7.418461 26 C 8.970161 9.998165 10.339273 9.743273 8.729921 27 C 10.195843 11.160641 11.410619 10.771316 9.814540 28 C 10.435181 11.298936 11.378062 10.645637 9.769925 29 C 9.496240 10.296368 10.260707 9.457090 8.622692 30 C 8.170837 9.028659 9.061349 8.275358 7.372259 31 C 11.794826 12.610397 12.628134 11.876675 11.053453 32 H 5.019452 5.268331 5.524233 5.423031 5.115519 33 H 4.320928 5.470065 6.374997 6.257136 5.257279 34 H 1.083484 2.129692 3.399503 3.872336 3.399294 35 H 3.399371 2.142582 1.089659 2.175912 3.384814 36 H 3.946643 4.860697 4.851477 3.900878 2.689092 37 H 7.294139 8.489053 9.166971 8.798642 7.690928 38 H 9.013602 10.109855 10.589295 10.081492 9.025796 39 H 11.076288 12.064970 12.375586 11.778978 10.811332 40 H 9.913075 10.615730 10.439562 9.572167 8.828486 41 H 7.507218 8.297229 8.216005 7.356317 6.491593 42 H 4.064215 5.021810 5.107881 4.183484 2.928128 43 H 4.461666 5.699048 6.166665 5.496223 4.182504 21 22 23 24 25 21 C 0.000000 22 C 1.383130 0.000000 23 C 3.795035 2.427439 0.000000 24 C 3.531215 2.225673 1.402902 0.000000 25 C 4.809050 3.607059 2.554503 1.471564 0.000000 26 C 6.028000 4.733077 3.021220 2.508961 1.401782 27 C 7.226230 5.990402 4.406315 3.778310 2.422179 28 C 7.420233 6.334792 5.219907 4.267157 2.795816 29 C 6.474839 5.550612 4.972035 3.758274 2.422569 30 C 5.108599 4.166057 3.796285 2.479298 1.402427 31 C 8.800111 7.748920 6.624568 5.697085 4.225765 32 H 6.611814 7.820719 9.862683 10.023355 11.367948 33 H 4.658226 5.282553 6.619559 7.224163 8.668966 34 H 3.876646 4.598468 6.245104 6.583358 7.952762 35 H 6.016002 7.073871 9.161733 8.897662 9.930201 36 H 1.085101 2.089899 4.462171 3.871237 4.928318 37 H 4.841403 3.490310 1.081577 2.238235 2.943134 38 H 6.212302 4.849392 2.716045 2.748049 2.167585 39 H 8.161733 6.879623 5.060347 4.654633 3.405784 40 H 6.955234 6.191942 5.917503 4.626300 3.406673 41 H 4.477613 3.776412 4.070330 2.669105 2.149525 42 H 2.698570 3.895483 6.103083 5.911832 7.105929 43 H 2.769325 3.486386 5.215043 5.387811 6.701647 26 27 28 29 30 26 C 0.000000 27 C 1.386081 0.000000 28 C 2.411058 1.401702 0.000000 29 C 2.792269 2.429462 1.402304 0.000000 30 C 2.417949 2.791425 2.410449 1.385269 0.000000 31 C 3.717558 2.451075 1.429950 2.452957 3.717859 32 H 12.504452 13.755125 13.975787 12.974986 11.645805 33 H 9.519806 10.871212 11.430863 10.740461 9.371716 34 H 8.957813 10.238961 10.619043 9.793701 8.448412 35 H 11.175424 12.200151 12.114023 10.980410 9.836624 36 H 6.256638 7.328317 7.316491 6.222973 4.923823 37 H 2.888564 4.222412 5.271421 5.309417 4.319602 38 H 1.084586 2.129452 3.386206 3.876727 3.408910 39 H 2.147899 1.084413 2.158609 3.411517 3.875825 40 H 3.876830 3.411422 2.159045 1.084575 2.147913 41 H 3.396991 3.875492 3.396751 2.146206 1.084128 42 H 8.309896 9.459954 9.569878 8.550080 7.263335 43 H 7.711250 8.961339 9.319728 8.509453 7.184517 31 32 33 34 35 31 C 0.000000 32 H 15.335757 0.000000 33 H 12.849323 4.164984 0.000000 34 H 12.005603 5.231583 3.864802 0.000000 35 H 13.320102 6.174613 7.360346 4.265477 0.000000 36 H 8.633685 6.800563 5.438366 4.512069 5.830543 37 H 6.603451 10.701155 7.228599 6.993187 10.087693 38 H 4.578623 12.504081 9.248784 8.871597 11.454369 39 H 2.673208 14.639344 11.587519 11.051059 13.166178 40 H 2.675692 13.318047 11.370226 10.311153 11.100866 41 H 4.596226 10.899460 8.945181 7.899222 8.978186 42 H 10.892881 4.587020 3.832683 4.533311 6.146054 43 H 10.694066 5.132244 2.762196 4.516084 7.249897 36 37 38 39 40 36 H 0.000000 37 H 5.540649 0.000000 38 H 6.613237 2.216719 0.000000 39 H 8.329825 4.664479 2.451487 0.000000 40 H 6.545589 6.334639 4.961252 4.306302 0.000000 41 H 4.113726 4.803444 4.303033 4.959902 2.478975 42 H 2.677305 7.077540 8.483014 10.392885 8.887322 43 H 3.315242 6.044714 7.673570 9.783235 9.040910 41 42 43 41 H 0.000000 42 H 6.524116 0.000000 43 H 6.672558 1.782218 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148798 0.0583576 0.0552164 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4900486277 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.001353 -0.000724 0.000363 Rot= 1.000000 0.000012 -0.000004 -0.000050 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 4.22D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2311 2133. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1977. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2593 1223. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297129 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001007 -0.000001828 0.000014133 2 9 -0.000001514 -0.000004222 -0.000003943 3 9 -0.000003237 -0.000004762 0.000000759 4 8 -0.000005570 -0.000015161 -0.000005408 5 1 0.000002495 0.000002270 0.000000034 6 7 -0.000000389 -0.000002195 -0.000007950 7 7 0.000003036 -0.000006040 -0.000006546 8 7 0.000000108 -0.000006459 -0.000001365 9 7 0.000004263 -0.000000982 -0.000003503 10 7 0.000002132 0.000001071 0.000002557 11 6 -0.000002342 0.000012885 -0.000003255 12 6 -0.000001384 0.000003538 0.000007385 13 6 -0.000005330 -0.000005450 0.000008376 14 6 -0.000024803 0.000037195 -0.000005058 15 6 0.000017432 -0.000027772 0.000009588 16 6 0.000003553 0.000010700 -0.000004353 17 6 -0.000003661 0.000007247 0.000000569 18 6 -0.000003630 -0.000006052 0.000000352 19 6 0.000000447 0.000000936 0.000007785 20 6 0.000004147 0.000007170 -0.000007829 21 6 0.000002757 -0.000012555 -0.000002154 22 6 0.000003288 0.000006509 0.000001101 23 6 0.000000426 -0.000000872 -0.000017486 24 6 -0.000001064 0.000003406 0.000016077 25 6 0.000001448 0.000004750 -0.000001221 26 6 0.000003565 -0.000002668 -0.000009486 27 6 -0.000000873 0.000007171 0.000008983 28 6 0.000003663 -0.000005394 -0.000004096 29 6 -0.000000825 0.000004635 0.000005701 30 6 0.000004019 -0.000009549 -0.000005074 31 6 0.000000389 -0.000000158 0.000000710 32 1 -0.000000993 -0.000000950 -0.000002669 33 1 -0.000001343 0.000001632 0.000003306 34 1 -0.000002731 -0.000000951 0.000006506 35 1 -0.000002720 -0.000001859 -0.000000426 36 1 -0.000004974 0.000002384 -0.000000136 37 1 0.000000689 -0.000002045 -0.000000054 38 1 0.000000625 0.000000250 0.000000454 39 1 0.000001920 0.000000371 -0.000000400 40 1 0.000001452 -0.000001291 0.000000080 41 1 0.000000529 0.000001134 -0.000000334 42 1 0.000002748 0.000001927 -0.000002045 43 1 0.000001246 0.000002035 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037195 RMS 0.000006997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023515 RMS 0.000003394 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= -2.39D-08 DEPred=-2.02D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.04D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00280 0.00391 0.00909 0.01165 Eigenvalues --- 0.01184 0.01495 0.01546 0.01709 0.01782 Eigenvalues --- 0.01796 0.01841 0.02017 0.02048 0.02063 Eigenvalues --- 0.02064 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02188 0.02199 0.02206 0.02218 Eigenvalues --- 0.02289 0.02303 0.02347 0.02451 0.02456 Eigenvalues --- 0.02506 0.02542 0.02654 0.03752 0.04527 Eigenvalues --- 0.05521 0.06302 0.06598 0.06929 0.07462 Eigenvalues --- 0.08022 0.08384 0.09561 0.12242 0.12966 Eigenvalues --- 0.15658 0.15860 0.15980 0.15992 0.16002 Eigenvalues --- 0.16003 0.16006 0.16020 0.16041 0.16128 Eigenvalues --- 0.16483 0.17929 0.20337 0.21536 0.22045 Eigenvalues --- 0.22421 0.22994 0.23590 0.23694 0.23828 Eigenvalues --- 0.23950 0.24019 0.24376 0.24938 0.24990 Eigenvalues --- 0.25019 0.25054 0.25509 0.25849 0.26279 Eigenvalues --- 0.27584 0.28398 0.31734 0.32473 0.34326 Eigenvalues --- 0.34510 0.34750 0.34954 0.35175 0.35315 Eigenvalues --- 0.35362 0.35392 0.35446 0.35522 0.35719 Eigenvalues --- 0.35803 0.35874 0.36365 0.37166 0.38665 Eigenvalues --- 0.40281 0.40925 0.41324 0.41738 0.42363 Eigenvalues --- 0.43329 0.44353 0.44502 0.45434 0.46181 Eigenvalues --- 0.46509 0.46638 0.46820 0.47508 0.49001 Eigenvalues --- 0.49037 0.50775 0.51476 0.52080 0.53645 Eigenvalues --- 0.54007 0.54866 0.55523 0.56114 0.57186 Eigenvalues --- 0.60946 0.68690 1.26530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.26310080D-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: 1.49871 -0.49871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048701 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35104 0.00000 0.00003 0.00002 0.00005 3.35108 R2 3.18907 -0.00001 0.00000 -0.00002 -0.00002 3.18904 R3 2.54504 0.00001 -0.00001 0.00000 -0.00000 2.54503 R4 2.59068 -0.00000 0.00004 0.00000 0.00004 2.59072 R5 1.82724 -0.00000 -0.00001 -0.00000 -0.00001 1.82723 R6 2.66214 0.00001 0.00003 0.00003 0.00006 2.66220 R7 2.56900 0.00001 0.00001 0.00001 0.00002 2.56901 R8 2.49519 0.00001 -0.00001 0.00000 -0.00001 2.49519 R9 2.55555 0.00001 0.00000 0.00000 0.00001 2.55555 R10 2.49594 -0.00000 -0.00000 -0.00000 -0.00001 2.49593 R11 2.54625 -0.00001 0.00001 -0.00000 0.00000 2.54626 R12 2.72411 0.00001 -0.00001 0.00001 -0.00000 2.72411 R13 2.53484 -0.00000 -0.00001 -0.00000 -0.00001 2.53482 R14 2.53197 0.00000 0.00000 0.00000 0.00000 2.53197 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19720 R16 2.04416 0.00000 -0.00000 0.00000 -0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 -0.00000 2.04138 R18 2.92812 0.00000 -0.00001 0.00001 0.00000 2.92812 R19 2.05584 0.00000 -0.00001 0.00000 -0.00000 2.05584 R20 2.06509 0.00000 -0.00001 -0.00000 -0.00001 2.06508 R21 2.96025 -0.00002 -0.00001 -0.00007 -0.00009 2.96017 R22 2.79254 -0.00000 0.00002 0.00001 0.00002 2.79256 R23 2.64315 -0.00000 -0.00000 -0.00001 -0.00001 2.64314 R24 2.63815 0.00000 0.00000 0.00001 0.00001 2.63816 R25 2.62201 0.00000 -0.00000 0.00000 0.00000 2.62201 R26 2.04749 0.00000 -0.00001 0.00000 -0.00000 2.04748 R27 2.64039 -0.00000 0.00001 -0.00000 0.00001 2.64040 R28 2.61071 0.00001 0.00001 0.00001 0.00002 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58489 -0.00000 -0.00001 -0.00001 -0.00002 2.58487 R31 2.61374 -0.00000 -0.00000 -0.00001 -0.00001 2.61373 R32 2.05054 0.00000 -0.00000 0.00000 -0.00000 2.05054 R33 2.65110 0.00000 -0.00000 0.00001 0.00001 2.65111 R34 2.04388 0.00000 -0.00000 0.00000 -0.00000 2.04388 R35 2.78085 -0.00001 0.00001 -0.00001 0.00000 2.78086 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65020 -0.00001 0.00001 -0.00000 0.00001 2.65021 R38 2.61931 0.00001 -0.00000 0.00001 0.00001 2.61932 R39 2.04957 -0.00000 -0.00001 -0.00000 -0.00001 2.04956 R40 2.64883 -0.00000 0.00000 -0.00000 0.00000 2.64883 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 0.00000 0.00001 2.64998 R43 2.70221 0.00000 -0.00001 0.00000 -0.00001 2.70220 R44 2.61778 0.00001 -0.00001 0.00000 -0.00000 2.61778 R45 2.04955 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04870 0.00000 -0.00000 0.00000 -0.00000 2.04870 A1 1.55408 0.00000 -0.00001 -0.00000 -0.00001 1.55408 A2 1.90491 -0.00000 0.00000 -0.00001 -0.00001 1.90490 A3 1.78744 0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78534 0.00001 0.00000 0.00000 0.00001 1.78534 A5 1.91540 -0.00000 -0.00001 -0.00000 -0.00001 1.91539 A6 2.11207 0.00000 -0.00001 0.00000 -0.00001 2.11206 A7 2.25519 -0.00000 0.00002 0.00000 0.00002 2.25521 A8 1.95854 0.00000 0.00001 0.00000 0.00002 1.95856 A9 2.01093 -0.00001 -0.00000 0.00000 -0.00000 2.01093 A10 2.15119 0.00000 0.00001 -0.00001 -0.00000 2.15119 A11 2.12103 0.00000 -0.00000 0.00001 0.00000 2.12104 A12 1.92566 0.00000 0.00000 0.00000 0.00001 1.92566 A13 2.21578 0.00000 0.00001 0.00001 0.00002 2.21580 A14 2.14175 -0.00000 -0.00001 -0.00002 -0.00003 2.14172 A15 1.95994 0.00000 -0.00000 0.00000 0.00000 1.95994 A16 1.87807 -0.00000 -0.00000 -0.00001 -0.00001 1.87806 A17 1.90803 -0.00000 0.00002 -0.00000 0.00002 1.90805 A18 1.92079 0.00000 -0.00000 0.00001 0.00001 1.92080 A19 1.88360 -0.00000 -0.00001 0.00000 -0.00001 1.88359 A20 1.91330 -0.00000 0.00000 -0.00001 -0.00001 1.91330 A21 1.83648 0.00000 -0.00003 -0.00002 -0.00005 1.83644 A22 1.95285 -0.00000 0.00001 -0.00003 -0.00002 1.95283 A23 1.95720 0.00000 -0.00002 0.00001 -0.00000 1.95720 A24 1.93290 -0.00000 0.00002 -0.00001 0.00002 1.93292 A25 1.93831 -0.00001 0.00002 -0.00004 -0.00003 1.93828 A26 1.84823 0.00001 -0.00001 0.00008 0.00007 1.84830 A27 2.09258 0.00001 0.00001 0.00001 0.00003 2.09260 A28 2.12662 -0.00000 -0.00001 -0.00000 -0.00001 2.12661 A29 2.06266 -0.00000 -0.00001 -0.00001 -0.00002 2.06264 A30 2.07693 0.00001 0.00000 0.00001 0.00001 2.07694 A31 2.13571 -0.00001 -0.00003 -0.00003 -0.00006 2.13565 A32 2.06890 0.00000 0.00003 0.00002 0.00006 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 0.00000 2.06515 A34 2.08999 0.00000 -0.00000 0.00001 0.00001 2.09000 A35 2.12668 -0.00000 -0.00000 -0.00000 -0.00001 2.12668 A36 2.06778 -0.00000 0.00001 -0.00000 0.00001 2.06780 A37 2.06750 -0.00000 -0.00002 -0.00001 -0.00002 2.06747 A38 2.14629 0.00000 0.00001 0.00001 0.00001 2.14630 A39 2.09312 -0.00000 -0.00003 -0.00001 -0.00003 2.09309 A40 2.05411 -0.00001 -0.00002 -0.00001 -0.00003 2.05408 A41 2.09345 0.00000 -0.00001 0.00001 -0.00000 2.09344 A42 2.13491 0.00000 0.00003 0.00001 0.00004 2.13494 A43 2.23100 0.00001 -0.00001 0.00003 0.00002 2.23101 A44 2.04186 -0.00000 -0.00001 -0.00001 -0.00002 2.04184 A45 2.01030 -0.00000 0.00002 -0.00002 0.00001 2.01031 A46 1.96624 -0.00000 -0.00001 -0.00001 -0.00001 1.96623 A47 2.19057 0.00000 -0.00001 0.00001 -0.00000 2.19057 A48 2.12512 -0.00000 0.00002 -0.00001 0.00001 2.12513 A49 1.94877 0.00000 0.00001 0.00001 0.00002 1.94878 A50 2.09894 -0.00000 -0.00002 -0.00000 -0.00002 2.09892 A51 2.23545 -0.00000 0.00001 -0.00000 0.00001 2.23546 A52 1.99710 -0.00000 -0.00001 -0.00001 -0.00001 1.99708 A53 2.09739 0.00000 -0.00000 0.00000 -0.00000 2.09738 A54 2.18866 0.00000 0.00001 0.00000 0.00002 2.18867 A55 2.12307 -0.00000 0.00002 -0.00000 0.00001 2.12308 A56 2.08070 -0.00000 -0.00001 -0.00000 -0.00001 2.08069 A57 2.07942 0.00000 -0.00001 0.00001 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10841 0.00000 0.00002 0.00000 0.00002 2.10843 A60 2.06911 0.00000 -0.00002 0.00000 -0.00002 2.06910 A61 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09948 -0.00000 -0.00000 -0.00000 -0.00001 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00001 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00001 2.09263 A66 2.09456 -0.00000 0.00000 -0.00000 0.00000 2.09456 A67 2.08913 -0.00000 -0.00000 -0.00000 -0.00001 2.08913 A68 2.09356 0.00000 0.00000 0.00000 0.00001 2.09357 A69 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A70 2.10642 0.00000 0.00001 0.00000 0.00001 2.10643 A71 2.07849 0.00000 -0.00000 0.00000 -0.00000 2.07848 A72 2.09828 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14132 0.00000 -0.00001 0.00000 -0.00000 3.14132 A74 3.14136 0.00000 -0.00001 -0.00000 -0.00001 3.14135 D1 -0.00621 0.00000 -0.00005 0.00022 0.00017 -0.00604 D2 3.08218 0.00000 -0.00006 0.00016 0.00009 3.08228 D3 0.00073 -0.00000 0.00007 -0.00024 -0.00017 0.00056 D4 3.13487 -0.00000 0.00011 -0.00008 0.00004 3.13491 D5 -2.88497 -0.00000 -0.00029 -0.00004 -0.00033 -2.88530 D6 -0.78481 -0.00000 -0.00027 -0.00007 -0.00034 -0.78516 D7 1.28907 0.00001 -0.00028 0.00002 -0.00027 1.28881 D8 0.00239 0.00000 -0.00001 0.00002 0.00001 0.00240 D9 3.13665 -0.00000 0.00001 -0.00002 -0.00001 3.13665 D10 -0.00466 0.00000 -0.00000 0.00002 0.00002 -0.00464 D11 3.13818 -0.00000 0.00001 -0.00002 -0.00001 3.13817 D12 -0.00373 0.00000 -0.00002 0.00007 0.00005 -0.00368 D13 -3.11357 0.00000 -0.00005 0.00004 -0.00000 -3.11357 D14 0.00081 -0.00000 0.00002 -0.00006 -0.00004 0.00077 D15 -3.13359 -0.00000 -0.00000 -0.00002 -0.00002 -3.13361 D16 0.00558 -0.00000 0.00001 -0.00006 -0.00005 0.00553 D17 -3.13720 -0.00000 0.00000 -0.00002 -0.00002 -3.13722 D18 3.11204 -0.00000 0.00005 -0.00003 0.00001 3.11205 D19 -0.03074 -0.00000 0.00004 0.00000 0.00004 -0.03070 D20 1.78326 0.00000 0.00003 0.00005 0.00009 1.78335 D21 -0.33313 -0.00000 0.00004 0.00004 0.00009 -0.33305 D22 -2.40989 0.00000 0.00003 0.00006 0.00009 -2.40980 D23 -1.31975 0.00000 -0.00000 0.00002 0.00002 -1.31973 D24 2.84704 -0.00000 0.00001 0.00001 0.00002 2.84706 D25 0.77029 0.00000 -0.00001 0.00002 0.00002 0.77030 D26 0.01016 -0.00000 0.00002 -0.00014 -0.00012 0.01004 D27 -3.08050 -0.00000 0.00004 -0.00008 -0.00005 -3.08055 D28 -0.00978 -0.00000 0.00003 -0.00004 -0.00001 -0.00979 D29 -3.14153 0.00000 -0.00003 0.00003 -0.00000 -3.14153 D30 1.13925 -0.00000 0.00006 -0.00012 -0.00005 1.13919 D31 -0.97402 0.00000 0.00005 -0.00007 -0.00002 -0.97404 D32 -3.02245 -0.00000 0.00003 -0.00013 -0.00010 -3.02255 D33 -3.05222 -0.00000 0.00005 -0.00012 -0.00006 -3.05228 D34 1.11770 0.00000 0.00004 -0.00007 -0.00002 1.11767 D35 -0.93073 -0.00000 0.00003 -0.00013 -0.00011 -0.93084 D36 -0.96496 -0.00000 0.00004 -0.00012 -0.00007 -0.96503 D37 -3.07822 0.00000 0.00003 -0.00007 -0.00004 -3.07826 D38 1.15654 -0.00000 0.00002 -0.00014 -0.00012 1.15642 D39 -0.04496 0.00000 0.00004 0.00002 0.00007 -0.04490 D40 -3.13002 0.00000 0.00006 0.00000 0.00007 -3.12995 D41 1.99798 0.00000 0.00003 -0.00002 0.00001 1.99799 D42 -1.08708 0.00000 0.00005 -0.00004 0.00001 -1.08707 D43 -2.18230 -0.00000 0.00006 -0.00003 0.00003 -2.18226 D44 1.01584 -0.00000 0.00008 -0.00005 0.00003 1.01587 D45 0.10661 0.00000 0.00013 0.00033 0.00046 0.10707 D46 -3.02686 0.00000 0.00012 0.00022 0.00035 -3.02651 D47 -1.94263 0.00000 0.00017 0.00037 0.00054 -1.94210 D48 1.20709 0.00000 0.00016 0.00027 0.00042 1.20751 D49 2.24116 0.00000 0.00013 0.00035 0.00049 2.24164 D50 -0.89230 0.00000 0.00012 0.00025 0.00037 -0.89193 D51 -3.10948 -0.00000 0.00004 -0.00004 0.00000 -3.10948 D52 -0.03036 0.00000 0.00006 0.00004 0.00010 -0.03026 D53 -0.02237 -0.00000 0.00002 -0.00002 0.00000 -0.02237 D54 3.05675 0.00000 0.00004 0.00006 0.00010 3.05684 D55 0.05759 -0.00000 -0.00002 -0.00007 -0.00009 0.05750 D56 -3.12486 0.00000 -0.00009 0.00009 -0.00001 -3.12486 D57 -3.02840 -0.00000 0.00000 -0.00009 -0.00009 -3.02849 D58 0.07234 0.00000 -0.00007 0.00007 -0.00001 0.07234 D59 3.14049 -0.00000 0.00003 -0.00002 0.00001 3.14050 D60 -0.05745 -0.00000 0.00003 -0.00003 0.00000 -0.05745 D61 0.05896 -0.00000 0.00001 -0.00009 -0.00008 0.05888 D62 -3.13898 -0.00000 0.00001 -0.00010 -0.00008 -3.13906 D63 -3.10992 0.00000 -0.00002 0.00002 -0.00001 -3.10993 D64 0.09089 0.00000 -0.00004 -0.00001 -0.00005 0.09084 D65 0.08880 0.00000 -0.00002 0.00002 0.00000 0.08880 D66 -2.99357 0.00000 -0.00004 -0.00000 -0.00004 -2.99362 D67 -0.03889 0.00000 -0.00003 0.00002 -0.00001 -0.03890 D68 3.04065 0.00000 -0.00001 0.00005 0.00004 3.04068 D69 3.05853 0.00000 0.00000 0.00009 0.00009 3.05862 D70 -0.04132 -0.00000 0.00008 -0.00007 0.00001 -0.04131 D71 0.07984 -0.00000 0.00004 -0.00007 -0.00003 0.07982 D72 -3.11950 -0.00000 0.00003 -0.00014 -0.00011 -3.11961 D73 -3.06975 -0.00000 0.00005 0.00004 0.00009 -3.06967 D74 0.01409 -0.00000 0.00004 -0.00004 0.00000 0.01409 D75 0.00494 0.00000 -0.00007 0.00021 0.00014 0.00509 D76 3.13610 0.00000 -0.00001 0.00014 0.00013 3.13623 D77 -3.12848 0.00000 -0.00012 0.00004 -0.00008 -3.12856 D78 0.00267 -0.00000 -0.00006 -0.00003 -0.00009 0.00258 D79 -3.08120 -0.00000 -0.00091 -0.00000 -0.00092 -3.08212 D80 0.06050 -0.00000 -0.00090 -0.00000 -0.00090 0.05960 D81 0.07138 -0.00000 -0.00097 0.00007 -0.00090 0.07048 D82 -3.07009 -0.00000 -0.00096 0.00007 -0.00089 -3.07098 D83 -3.13891 -0.00000 -0.00002 -0.00000 -0.00002 -3.13893 D84 0.00794 -0.00000 -0.00009 -0.00000 -0.00009 0.00785 D85 0.00257 -0.00000 -0.00003 -0.00000 -0.00003 0.00254 D86 -3.13377 -0.00000 -0.00010 -0.00000 -0.00010 -3.13387 D87 3.13918 0.00000 0.00001 -0.00000 0.00001 3.13920 D88 -0.00124 0.00000 0.00001 0.00000 0.00001 -0.00123 D89 -0.00230 0.00000 0.00003 0.00000 0.00003 -0.00227 D90 3.14047 0.00000 0.00002 0.00000 0.00002 3.14049 D91 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D92 -3.14079 -0.00000 -0.00001 0.00000 -0.00001 -3.14080 D93 3.13552 0.00000 0.00008 0.00000 0.00008 3.13560 D94 -0.00434 0.00000 0.00006 -0.00000 0.00006 -0.00428 D95 -0.00101 0.00000 0.00001 0.00000 0.00001 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13886 0.00000 0.00003 0.00000 0.00004 3.13890 D98 -0.00210 0.00000 0.00003 0.00000 0.00003 -0.00208 D99 0.00127 -0.00000 -0.00001 -0.00000 -0.00002 0.00126 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D103 0.00040 0.00000 -0.00001 0.00000 -0.00001 0.00039 D104 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14049 -0.00000 -0.00002 -0.00000 -0.00002 -3.14051 D106 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002353 0.000006 NO RMS Displacement 0.000487 0.000004 NO Predicted change in Energy=-1.131552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190609 5.349842 7.722821 2 9 0 -0.347804 7.424454 1.452301 3 9 0 2.946832 10.164331 4.810021 4 8 0 2.717506 5.927342 5.037790 5 1 0 1.770158 5.739866 4.989485 6 7 0 5.184059 6.078319 1.634634 7 7 0 4.918671 8.143307 2.522354 8 7 0 4.749959 7.192542 3.469140 9 7 0 1.877977 7.721960 8.748393 10 7 0 -0.095371 9.156053 15.951222 11 6 0 5.176585 7.424437 1.444770 12 6 0 4.907596 5.971635 2.921347 13 6 0 4.410234 7.546284 4.824677 14 6 0 2.908617 7.319871 5.132594 15 6 0 2.009583 8.103212 4.116775 16 6 0 1.192613 7.401946 3.223965 17 6 0 0.433013 8.113429 2.306372 18 6 0 0.409780 9.510421 2.293907 19 6 0 1.249173 10.190882 3.154743 20 6 0 2.043666 9.495805 4.024609 21 6 0 2.556517 7.840546 6.470015 22 6 0 2.199787 7.118484 7.594472 23 6 0 1.758287 5.498262 9.347308 24 6 0 1.637283 6.842488 9.730138 25 6 0 1.267996 7.316365 11.073483 26 6 0 1.078222 6.427339 12.140539 27 6 0 0.727469 6.896154 13.396888 28 6 0 0.561677 8.272523 13.603989 29 6 0 0.751297 9.170893 12.544064 30 6 0 1.101423 8.691547 11.292423 31 6 0 0.199413 8.759996 14.898545 32 1 0 5.372721 7.889639 0.488089 33 1 0 4.813370 5.059201 3.491903 34 1 0 1.172824 6.319391 3.183774 35 1 0 -0.308923 10.012012 1.646430 36 1 0 2.568586 8.918026 6.597823 37 1 0 1.603792 4.615622 9.953018 38 1 0 1.206986 5.359225 12.003179 39 1 0 0.582812 6.203331 14.218482 40 1 0 0.622941 10.235452 12.706966 41 1 0 1.249415 9.378417 10.466810 42 1 0 4.665957 8.594328 4.965181 43 1 0 4.991693 6.930822 5.515557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075802 0.000000 3 F 5.677639 5.443881 0.000000 4 O 2.796519 4.949060 4.249300 0.000000 5 H 2.792852 4.453681 4.581774 0.966927 0.000000 6 N 6.823301 5.696213 5.637709 4.205729 4.798364 7 N 6.503124 5.421949 3.634021 4.010368 4.666519 8 N 5.295244 5.487132 3.725689 2.862212 3.647044 9 N 2.603168 7.633844 4.755881 4.206428 4.250848 10 N 9.349842 14.604139 11.593015 11.723475 11.632291 11 C 7.254923 5.524394 4.878907 4.604145 5.196780 12 C 5.551828 5.646947 4.999038 3.045946 3.764894 13 C 4.260320 5.833240 2.999321 2.351961 3.203171 14 C 3.332540 4.915259 2.862947 1.408776 1.952686 15 C 4.540637 3.621797 2.367960 2.466543 2.530682 16 C 5.044485 2.347804 3.636431 2.791006 2.492615 17 C 6.329650 1.346774 4.098016 4.178340 3.823723 18 C 7.067876 2.373498 3.632501 5.068821 4.830513 19 C 6.722299 3.619637 2.371222 4.886680 4.842442 20 C 5.557641 4.077548 1.370951 3.770215 3.887527 21 C 2.811942 5.812544 2.882343 2.395316 2.687598 22 C 1.773317 6.656584 4.193856 2.867661 2.978444 23 C 1.687570 8.395056 6.616027 4.435781 4.364531 24 C 2.561931 8.532400 6.079236 4.901276 4.869006 25 C 3.993165 9.756518 7.082398 6.360822 6.304962 26 C 4.681308 10.828953 8.437613 7.306593 7.217269 27 C 6.060273 12.004519 9.452029 8.647160 8.550358 28 C 6.766360 12.215150 9.306008 9.139324 9.060047 29 C 6.317946 11.282078 8.100785 8.410158 8.359527 30 C 5.009530 10.026654 6.898998 7.026592 6.991899 31 C 8.190546 13.523484 10.549824 10.564053 10.477495 32 H 8.301671 5.819837 5.453279 5.621437 6.153255 33 H 4.986383 6.032588 5.593187 2.745193 3.459364 34 H 4.751722 2.555674 4.536005 2.444815 1.988279 35 H 8.056428 2.595122 4.542186 6.111066 5.809461 36 H 3.760376 6.100204 2.211918 3.376400 3.650334 37 H 2.420168 9.162994 7.683902 5.207729 5.091980 38 H 4.391932 10.862945 8.823697 7.149900 7.046556 39 H 6.745894 12.858171 10.478419 9.429645 9.316597 40 H 7.153214 11.640942 8.232088 9.042305 9.004771 41 H 4.964348 9.361114 5.958032 6.598445 6.596310 42 H 4.925303 6.232714 2.333318 3.303718 4.066225 43 H 3.900972 6.727848 3.890349 2.531237 3.474681 6 7 8 9 10 6 N 0.000000 7 N 2.263328 0.000000 8 N 2.189829 1.352340 0.000000 9 N 8.014818 6.941680 6.033164 0.000000 10 N 15.566295 14.370135 13.532737 7.604701 0.000000 11 C 1.359462 1.320788 2.081792 8.019491 15.531554 12 C 1.320395 2.208048 1.347420 6.796815 14.316000 13 C 3.595846 2.432209 1.441536 4.673193 12.111640 14 C 4.353713 3.395838 2.484719 3.781256 11.377092 15 C 4.509824 3.317617 2.959461 4.649146 12.066211 16 C 4.495510 3.863339 3.571929 5.575970 12.911966 17 C 5.212039 4.490954 4.564656 6.613683 13.694823 18 C 5.916732 4.717127 5.058744 6.856718 13.671247 19 C 5.891285 4.249435 4.619999 6.146535 12.908468 20 C 5.220465 3.514495 3.596885 5.048575 12.121675 21 C 5.778437 4.610365 3.773108 2.380228 9.932591 22 C 6.745925 5.845424 4.850487 1.341371 8.902511 23 C 8.459180 7.972722 6.809812 2.306048 7.773491 24 C 8.871345 8.025696 7.000813 1.339861 6.859778 25 C 10.293696 9.334510 8.364534 2.437751 5.388465 26 C 11.285113 10.497766 9.447769 3.717837 4.831615 27 C 12.604788 11.720797 10.715804 4.859438 3.508394 28 C 13.017158 11.908096 11.019220 5.060887 2.592651 29 C 12.174936 10.902184 10.112241 4.216152 3.510811 30 C 10.806007 9.580505 8.761426 2.831117 4.832441 31 C 14.421146 13.259782 12.401439 6.459061 1.162707 32 H 2.151985 2.099700 3.124171 8.970729 16.450298 33 H 2.150688 3.234628 2.134404 6.583123 14.004091 34 H 4.306734 4.218473 3.693199 5.781819 13.140118 35 H 6.756252 5.620236 6.071571 7.775909 14.331970 36 H 6.287916 4.767865 4.186208 2.555869 9.728278 37 H 9.173512 8.868358 7.653728 3.342999 7.712400 38 H 11.128384 10.555272 9.420378 4.077546 5.630194 39 H 13.399267 12.623891 11.571171 5.822849 3.490112 40 H 12.676044 11.249742 10.565462 4.854179 3.493748 41 H 10.216624 8.837608 8.123991 2.468177 5.651254 42 H 4.206100 2.496936 2.051877 4.779806 11.986612 43 H 3.978106 3.230281 2.077198 4.557670 11.820871 11 12 13 14 15 11 C 0.000000 12 C 2.088843 0.000000 13 C 3.467840 2.519833 0.000000 14 C 4.330665 3.271586 1.549493 0.000000 15 C 4.198839 3.790929 2.564063 1.566452 0.000000 16 C 4.363265 3.992301 3.596693 2.567931 1.398687 17 C 4.870169 4.998737 4.741498 3.840036 2.400674 18 C 5.272077 5.757346 5.125063 4.370451 2.804007 19 C 5.099196 5.589327 4.446896 3.861134 2.421177 20 C 4.556458 4.673227 3.168814 2.590455 1.396056 21 C 5.682516 4.649027 2.495995 1.477759 2.430199 22 C 6.839135 5.521377 3.569433 2.569794 3.619426 23 C 8.822982 7.171835 5.628624 4.733427 5.848708 24 C 9.028435 7.603484 5.678744 4.793913 5.765230 25 C 10.392346 9.028417 6.998149 6.163263 7.040232 26 C 11.497402 9.993262 8.116414 7.297826 8.249653 27 C 12.764280 11.316588 9.352445 8.557775 9.445703 28 C 13.033159 11.760100 9.613279 8.841957 9.598559 29 C 12.075910 10.959323 8.695752 7.937897 8.587341 30 C 10.732604 9.589567 7.354699 6.564369 7.256778 31 C 14.406944 13.167962 10.985760 10.236579 10.952381 32 H 1.081722 3.133021 4.455365 5.288466 4.952138 33 H 3.149129 1.080253 2.850331 3.380914 4.185413 34 H 4.502817 3.760096 3.831273 2.794966 2.180063 35 H 6.068527 6.720278 6.200929 5.454680 3.888650 36 H 5.965435 5.260101 2.901274 2.194679 2.670581 37 H 9.645962 7.886590 6.539479 5.679087 6.810997 38 H 11.467467 9.825947 8.159345 7.344700 8.388623 39 H 13.629438 12.098873 10.232119 9.445073 10.377365 40 H 12.468943 11.502032 9.149081 8.431846 8.958828 41 H 10.031844 9.051103 6.721692 5.953522 6.521269 42 H 3.744687 3.333792 1.087902 2.177271 2.831485 43 H 4.104771 2.767135 1.092795 2.153421 3.496293 16 17 18 19 20 16 C 0.000000 17 C 1.387507 0.000000 18 C 2.433825 1.397240 0.000000 19 C 2.790369 2.387815 1.381538 0.000000 20 C 2.397826 2.730843 2.380153 1.367852 0.000000 21 C 3.548161 4.681843 4.983657 4.268987 2.997150 22 C 4.494005 5.663516 6.084528 5.482198 4.291847 23 C 6.437338 7.626941 8.225956 7.786381 6.662801 24 C 6.545305 7.627441 7.995134 7.389059 6.305418 25 C 7.850347 8.842779 9.090180 8.424349 7.418777 26 C 8.970409 9.998502 10.339651 9.743614 8.730171 27 C 10.196105 11.161004 11.411026 10.771673 9.814794 28 C 10.435559 11.299469 11.378639 10.646102 9.770222 29 C 9.496746 10.297081 10.261464 9.457674 8.623045 30 C 8.171377 9.029402 9.062131 8.275970 7.372637 31 C 11.795193 12.610925 12.628709 11.877134 11.053740 32 H 5.019578 5.268487 5.524373 5.423137 5.115598 33 H 4.320894 5.470038 6.374963 6.257102 5.257232 34 H 1.083481 2.129724 3.399525 3.872353 3.399261 35 H 3.399364 2.142571 1.089658 2.175929 3.384802 36 H 3.946482 4.860514 4.851295 3.900745 2.689014 37 H 7.294712 8.489792 9.167699 8.799195 7.691275 38 H 9.013740 10.110032 10.589520 10.081741 9.026013 39 H 11.076459 12.065210 12.375875 11.779258 10.811546 40 H 9.913656 10.616562 10.440445 9.572832 8.828865 41 H 7.507894 8.298159 8.216980 7.357066 6.492039 42 H 4.064201 5.021786 5.107835 4.183430 2.928095 43 H 4.461654 5.699034 6.166627 5.496170 4.182454 21 22 23 24 25 21 C 0.000000 22 C 1.383125 0.000000 23 C 3.795034 2.427442 0.000000 24 C 3.531220 2.225680 1.402906 0.000000 25 C 4.809051 3.607063 2.554518 1.471566 0.000000 26 C 6.028048 4.733108 3.021227 2.508970 1.401781 27 C 7.226262 5.990424 4.406335 3.778319 2.422180 28 C 7.420214 6.334785 5.219936 4.267159 2.795816 29 C 6.474775 5.550582 4.972071 3.758273 2.422574 30 C 5.108535 4.166026 3.796316 2.479294 1.402430 31 C 8.800083 7.748906 6.624593 5.697082 4.225759 32 H 6.611872 7.820670 9.862483 10.023248 11.367848 33 H 4.658156 5.282286 6.619070 7.223796 8.668612 34 H 3.876583 4.598637 6.245492 6.583634 7.953020 35 H 6.016061 7.074273 9.162468 8.898312 9.930888 36 H 1.085101 2.089899 4.462179 3.871251 4.928325 37 H 4.841398 3.490311 1.081577 2.238243 2.943164 38 H 6.212415 4.849468 2.716048 2.748079 2.167591 39 H 8.161785 6.879653 5.060356 4.654639 3.405781 40 H 6.955131 6.191891 5.917539 4.626294 3.406675 41 H 4.477492 3.776351 4.070361 2.669094 2.149526 42 H 2.698601 3.895290 6.102721 5.911567 7.105679 43 H 2.769236 3.485950 5.214351 5.387260 6.701127 26 27 28 29 30 26 C 0.000000 27 C 1.386084 0.000000 28 C 2.411059 1.401702 0.000000 29 C 2.792275 2.429468 1.402307 0.000000 30 C 2.417949 2.791425 2.410445 1.385267 0.000000 31 C 3.717552 2.451066 1.429945 2.452956 3.717852 32 H 12.504425 13.755089 13.975678 12.974811 11.645629 33 H 9.519561 10.870958 11.430513 10.740022 9.371265 34 H 8.957916 10.239077 10.619280 9.794069 8.448812 35 H 11.175885 12.200654 12.114743 10.981347 9.837576 36 H 6.256710 7.328368 7.316469 6.222883 4.923732 37 H 2.888562 4.222441 5.271481 5.309498 4.319670 38 H 1.084581 2.129440 3.386196 3.876729 3.408914 39 H 2.147896 1.084410 2.158611 3.411523 3.875822 40 H 3.876834 3.411426 2.159049 1.084572 2.147910 41 H 3.396990 3.875490 3.396746 2.146200 1.084126 42 H 8.309840 9.459871 9.569622 8.549646 7.262874 43 H 7.710976 8.961038 9.319224 8.508748 7.183769 31 32 33 34 35 31 C 0.000000 32 H 15.335641 0.000000 33 H 12.848968 4.164990 0.000000 34 H 12.005830 5.231781 3.864790 0.000000 35 H 13.320830 6.174731 7.360299 4.265496 0.000000 36 H 8.633652 6.800706 5.438412 4.511850 5.830365 37 H 6.603511 10.700883 7.228013 6.993657 10.088554 38 H 4.578602 12.504145 9.248667 8.871584 11.454635 39 H 2.673203 14.639350 11.587328 11.051080 13.166539 40 H 2.675699 13.317815 11.369725 10.311599 11.101971 41 H 4.596219 10.899219 8.944648 7.899754 8.979363 42 H 10.892621 4.586988 3.832675 4.533291 6.146004 43 H 10.693564 5.132245 2.762234 4.516062 7.249856 36 37 38 39 40 36 H 0.000000 37 H 5.540654 0.000000 38 H 6.613388 2.216655 0.000000 39 H 8.329905 4.664484 2.451465 0.000000 40 H 6.545439 6.334729 4.961251 4.306308 0.000000 41 H 4.113543 4.803518 4.303038 4.959897 2.478967 42 H 2.677548 7.077109 8.483147 10.392907 8.886759 43 H 3.315377 6.043930 7.673537 9.783067 9.040074 41 42 43 41 H 0.000000 42 H 6.523455 0.000000 43 H 6.671602 1.782209 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148715 0.0583566 0.0552151 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4766239296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000699 -0.000332 0.000147 Rot= 1.000000 0.000005 -0.000002 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1701 177. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1715 223. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297130 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015793 0.000005963 0.000000850 2 9 -0.000002655 -0.000003678 -0.000004744 3 9 -0.000008974 -0.000007869 -0.000007280 4 8 0.000007285 -0.000000288 0.000003398 5 1 -0.000004856 0.000001822 0.000002278 6 7 0.000000684 0.000001821 -0.000010186 7 7 -0.000004833 -0.000004275 -0.000004881 8 7 0.000007927 -0.000004183 -0.000004189 9 7 -0.000001117 0.000001144 0.000001603 10 7 0.000003787 -0.000000540 -0.000001839 11 6 0.000001345 0.000005750 -0.000001440 12 6 -0.000007196 0.000005503 0.000011842 13 6 -0.000003783 -0.000002762 0.000006703 14 6 -0.000028035 0.000013271 -0.000003038 15 6 0.000012687 -0.000015840 0.000003568 16 6 0.000003971 0.000006587 -0.000001432 17 6 -0.000001889 0.000013435 0.000005042 18 6 -0.000000865 -0.000010313 -0.000002018 19 6 -0.000007036 -0.000002863 -0.000000807 20 6 0.000013675 0.000009094 0.000010336 21 6 0.000008519 -0.000009669 -0.000006298 22 6 0.000013918 -0.000005101 0.000001858 23 6 0.000016026 -0.000002814 -0.000009524 24 6 -0.000010742 0.000005334 0.000011381 25 6 0.000001330 0.000005615 -0.000003609 26 6 0.000002690 0.000000804 -0.000005926 27 6 -0.000000072 0.000008683 0.000003841 28 6 0.000004604 -0.000005603 -0.000006418 29 6 -0.000000331 0.000000105 0.000007282 30 6 0.000003743 -0.000010404 -0.000005493 31 6 -0.000002724 0.000003084 0.000008317 32 1 -0.000000601 -0.000000661 -0.000003364 33 1 -0.000001197 -0.000000808 0.000001578 34 1 -0.000003901 -0.000001597 0.000000490 35 1 -0.000002644 0.000000098 0.000000244 36 1 -0.000004480 0.000002285 0.000001587 37 1 0.000001039 -0.000002330 0.000000885 38 1 0.000001549 -0.000001775 -0.000000587 39 1 0.000001657 -0.000000173 0.000001304 40 1 0.000001034 0.000000073 0.000000793 41 1 0.000000708 0.000001362 -0.000001018 42 1 0.000001643 0.000002603 -0.000001609 43 1 0.000003901 -0.000000893 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028035 RMS 0.000006347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013338 RMS 0.000003245 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= -9.65D-09 DEPred=-1.13D-08 R= 8.53D-01 Trust test= 8.53D-01 RLast= 2.26D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00041 0.00279 0.00350 0.00853 0.01141 Eigenvalues --- 0.01191 0.01507 0.01535 0.01713 0.01785 Eigenvalues --- 0.01804 0.01853 0.02016 0.02060 0.02063 Eigenvalues --- 0.02065 0.02127 0.02132 0.02169 0.02172 Eigenvalues --- 0.02181 0.02192 0.02200 0.02206 0.02256 Eigenvalues --- 0.02295 0.02302 0.02379 0.02450 0.02487 Eigenvalues --- 0.02515 0.02534 0.03620 0.03814 0.04637 Eigenvalues --- 0.05511 0.06017 0.06463 0.06925 0.07512 Eigenvalues --- 0.08038 0.08383 0.09547 0.12369 0.13027 Eigenvalues --- 0.15670 0.15881 0.15917 0.15979 0.15998 Eigenvalues --- 0.16003 0.16005 0.16009 0.16066 0.16104 Eigenvalues --- 0.16509 0.17898 0.19783 0.21362 0.22043 Eigenvalues --- 0.22424 0.22986 0.23569 0.23641 0.23834 Eigenvalues --- 0.23931 0.24033 0.24458 0.24906 0.24987 Eigenvalues --- 0.25019 0.25054 0.25431 0.25847 0.26448 Eigenvalues --- 0.27593 0.28484 0.31805 0.32565 0.34272 Eigenvalues --- 0.34548 0.34595 0.34955 0.35172 0.35316 Eigenvalues --- 0.35360 0.35392 0.35446 0.35525 0.35728 Eigenvalues --- 0.35826 0.35874 0.36476 0.36988 0.39221 Eigenvalues --- 0.40136 0.41026 0.41449 0.41810 0.42365 Eigenvalues --- 0.43175 0.44459 0.44702 0.45418 0.46266 Eigenvalues --- 0.46529 0.46631 0.46820 0.47698 0.49023 Eigenvalues --- 0.49594 0.50851 0.51486 0.52086 0.53766 Eigenvalues --- 0.53862 0.54702 0.55456 0.56743 0.58568 Eigenvalues --- 0.61437 0.68419 1.26757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.51723339D-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: 1.27127 -0.24137 -0.02990 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031756 RMS(Int)= 0.00000001 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 3.35108 -0.00001 0.00001 -0.00000 0.00001 3.35110 R2 3.18904 -0.00001 -0.00001 -0.00002 -0.00002 3.18902 R3 2.54503 0.00001 -0.00000 0.00000 0.00000 2.54504 R4 2.59072 -0.00001 0.00001 -0.00000 0.00001 2.59073 R5 1.82723 0.00000 -0.00000 -0.00000 -0.00001 1.82722 R6 2.66220 -0.00000 0.00002 0.00002 0.00004 2.66224 R7 2.56901 0.00000 0.00000 0.00001 0.00001 2.56902 R8 2.49519 0.00001 -0.00000 0.00001 0.00000 2.49519 R9 2.55555 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49593 -0.00000 -0.00000 -0.00000 -0.00001 2.49592 R11 2.54626 -0.00001 0.00000 -0.00001 -0.00000 2.54625 R12 2.72411 0.00001 -0.00000 0.00001 0.00001 2.72411 R13 2.53482 0.00000 -0.00000 0.00000 -0.00000 2.53482 R14 2.53197 0.00000 0.00000 0.00000 0.00000 2.53197 R15 2.19720 -0.00000 0.00000 0.00000 0.00000 2.19720 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04138 0.00000 -0.00000 0.00000 -0.00000 2.04138 R18 2.92812 0.00001 -0.00000 0.00002 0.00002 2.92813 R19 2.05584 0.00000 -0.00000 0.00000 0.00000 2.05584 R20 2.06508 0.00000 -0.00000 0.00000 -0.00000 2.06508 R21 2.96017 -0.00001 -0.00002 -0.00005 -0.00007 2.96009 R22 2.79256 -0.00001 0.00001 -0.00000 0.00000 2.79256 R23 2.64314 0.00000 -0.00000 -0.00001 -0.00001 2.64313 R24 2.63816 0.00000 0.00000 0.00001 0.00001 2.63817 R25 2.62201 0.00000 0.00000 0.00000 0.00000 2.62201 R26 2.04748 0.00000 -0.00000 0.00000 -0.00000 2.04748 R27 2.64040 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R28 2.61073 0.00000 0.00001 0.00000 0.00001 2.61074 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00001 -0.00001 -0.00000 -0.00001 2.58486 R31 2.61373 -0.00000 -0.00000 -0.00001 -0.00001 2.61371 R32 2.05054 0.00000 -0.00000 0.00000 0.00000 2.05054 R33 2.65111 0.00001 0.00000 0.00001 0.00001 2.65112 R34 2.04388 0.00000 -0.00000 0.00000 0.00000 2.04389 R35 2.78086 -0.00001 0.00000 -0.00001 -0.00001 2.78085 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65021 -0.00001 0.00000 -0.00000 -0.00000 2.65021 R38 2.61932 0.00001 0.00000 0.00001 0.00001 2.61933 R39 2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64883 -0.00001 0.00000 -0.00000 -0.00000 2.64883 R41 2.04924 0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64998 -0.00000 0.00000 -0.00000 0.00000 2.64998 R43 2.70220 0.00001 -0.00000 0.00000 0.00000 2.70220 R44 2.61778 0.00001 -0.00000 0.00000 0.00000 2.61778 R45 2.04954 0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04870 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55407 A2 1.90490 -0.00001 -0.00000 -0.00001 -0.00002 1.90489 A3 1.78744 0.00000 -0.00000 -0.00000 -0.00000 1.78743 A4 1.78534 0.00000 0.00000 0.00000 0.00001 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00001 1.91539 A6 2.11206 0.00000 -0.00000 0.00000 -0.00000 2.11206 A7 2.25521 -0.00000 0.00001 -0.00000 0.00001 2.25522 A8 1.95856 -0.00000 0.00001 -0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15119 0.00000 0.00000 -0.00001 -0.00001 2.15119 A11 2.12104 0.00000 0.00000 0.00001 0.00001 2.12105 A12 1.92566 -0.00000 0.00000 0.00000 0.00001 1.92567 A13 2.21580 0.00000 0.00001 0.00001 0.00001 2.21582 A14 2.14172 -0.00000 -0.00001 -0.00001 -0.00002 2.14170 A15 1.95994 0.00000 0.00000 0.00000 0.00000 1.95994 A16 1.87806 -0.00000 -0.00000 -0.00001 -0.00002 1.87804 A17 1.90805 -0.00000 0.00001 0.00000 0.00001 1.90806 A18 1.92080 0.00000 0.00000 0.00001 0.00001 1.92081 A19 1.88359 0.00000 -0.00000 0.00001 0.00000 1.88359 A20 1.91330 -0.00000 -0.00000 -0.00001 -0.00001 1.91329 A21 1.83644 0.00000 -0.00001 -0.00001 -0.00003 1.83641 A22 1.95283 0.00000 -0.00000 0.00001 0.00001 1.95284 A23 1.95720 -0.00000 -0.00000 -0.00005 -0.00005 1.95715 A24 1.93292 -0.00000 0.00001 -0.00000 0.00000 1.93292 A25 1.93828 -0.00000 -0.00001 -0.00004 -0.00004 1.93824 A26 1.84830 0.00001 0.00002 0.00009 0.00011 1.84841 A27 2.09260 0.00001 0.00001 0.00002 0.00002 2.09263 A28 2.12661 -0.00000 -0.00000 -0.00000 -0.00000 2.12661 A29 2.06264 -0.00000 -0.00001 -0.00002 -0.00002 2.06262 A30 2.07694 0.00000 0.00000 0.00001 0.00002 2.07696 A31 2.13565 -0.00000 -0.00002 -0.00001 -0.00003 2.13562 A32 2.06896 -0.00000 0.00002 0.00000 0.00002 2.06897 A33 2.06515 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00001 0.00001 2.09000 A35 2.12668 0.00000 -0.00000 -0.00000 -0.00000 2.12667 A36 2.06780 -0.00000 0.00000 -0.00001 -0.00000 2.06779 A37 2.06747 0.00000 -0.00001 -0.00000 -0.00001 2.06747 A38 2.14630 0.00000 0.00000 0.00001 0.00001 2.14631 A39 2.09309 0.00000 -0.00001 0.00001 -0.00000 2.09308 A40 2.05408 -0.00000 -0.00001 -0.00000 -0.00001 2.05407 A41 2.09344 0.00000 -0.00000 0.00000 0.00000 2.09345 A42 2.13494 -0.00000 0.00001 0.00000 0.00001 2.13496 A43 2.23101 -0.00000 0.00000 -0.00002 -0.00002 2.23100 A44 2.04184 0.00001 -0.00001 0.00002 0.00001 2.04185 A45 2.01031 -0.00000 0.00000 0.00000 0.00001 2.01031 A46 1.96623 0.00000 -0.00000 0.00000 -0.00000 1.96622 A47 2.19057 -0.00000 -0.00000 -0.00001 -0.00001 2.19056 A48 2.12513 0.00000 0.00000 0.00001 0.00002 2.12515 A49 1.94878 0.00000 0.00000 0.00001 0.00001 1.94880 A50 2.09892 -0.00000 -0.00001 -0.00000 -0.00001 2.09891 A51 2.23546 0.00000 0.00000 -0.00001 -0.00000 2.23546 A52 1.99708 -0.00000 -0.00000 -0.00001 -0.00001 1.99707 A53 2.09738 -0.00000 -0.00000 0.00000 0.00000 2.09739 A54 2.18867 0.00000 0.00000 0.00001 0.00001 2.18868 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12308 A56 2.08069 0.00000 -0.00000 0.00000 -0.00000 2.08069 A57 2.07942 0.00000 -0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 -0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00001 0.00000 0.00001 2.10844 A60 2.06910 0.00000 -0.00001 0.00000 -0.00000 2.06909 A61 2.08975 0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09397 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 0.00000 -0.00000 -0.00000 -0.00000 2.09262 A66 2.09456 0.00000 0.00000 -0.00000 -0.00000 2.09456 A67 2.08913 0.00000 -0.00000 -0.00000 -0.00000 2.08912 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A71 2.07848 0.00000 -0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 A74 3.14135 0.00000 -0.00000 0.00002 0.00002 3.14137 D1 -0.00604 -0.00001 0.00004 -0.00023 -0.00018 -0.00622 D2 3.08228 -0.00000 0.00002 -0.00010 -0.00008 3.08219 D3 0.00056 0.00001 -0.00004 0.00022 0.00018 0.00074 D4 3.13491 0.00000 0.00002 0.00006 0.00008 3.13499 D5 -2.88530 -0.00000 -0.00011 -0.00010 -0.00020 -2.88550 D6 -0.78516 -0.00001 -0.00011 -0.00010 -0.00021 -0.78537 D7 1.28881 0.00000 -0.00009 -0.00002 -0.00011 1.28870 D8 0.00240 -0.00000 0.00000 -0.00004 -0.00004 0.00236 D9 3.13665 0.00000 -0.00000 0.00001 0.00001 3.13665 D10 -0.00464 -0.00000 0.00001 0.00001 0.00001 -0.00463 D11 3.13817 0.00000 -0.00000 0.00001 0.00001 3.13819 D12 -0.00368 -0.00000 0.00001 -0.00005 -0.00004 -0.00372 D13 -3.11357 -0.00000 -0.00000 -0.00002 -0.00003 -3.11360 D14 0.00077 0.00000 -0.00001 0.00006 0.00005 0.00082 D15 -3.13361 0.00000 -0.00001 0.00001 0.00000 -3.13361 D16 0.00553 0.00000 -0.00001 0.00003 0.00002 0.00554 D17 -3.13722 0.00000 -0.00001 0.00002 0.00001 -3.13721 D18 3.11205 0.00000 0.00001 -0.00000 0.00001 3.11206 D19 -0.03070 -0.00000 0.00001 -0.00001 0.00000 -0.03069 D20 1.78335 -0.00000 0.00003 0.00000 0.00003 1.78338 D21 -0.33305 -0.00000 0.00003 0.00000 0.00003 -0.33302 D22 -2.40980 0.00000 0.00003 0.00002 0.00004 -2.40976 D23 -1.31973 0.00000 0.00000 0.00004 0.00004 -1.31969 D24 2.84706 -0.00000 0.00000 0.00004 0.00004 2.84710 D25 0.77030 0.00000 0.00000 0.00005 0.00006 0.77036 D26 0.01004 0.00000 -0.00003 0.00017 0.00013 0.01017 D27 -3.08055 0.00000 -0.00001 0.00005 0.00004 -3.08051 D28 -0.00979 0.00000 -0.00000 0.00001 0.00000 -0.00979 D29 -3.14153 -0.00000 -0.00000 -0.00006 -0.00006 -3.14159 D30 1.13919 0.00000 -0.00001 0.00007 0.00006 1.13925 D31 -0.97404 0.00000 -0.00000 0.00007 0.00007 -0.97397 D32 -3.02255 -0.00000 -0.00003 -0.00002 -0.00004 -3.02259 D33 -3.05228 0.00000 -0.00001 0.00006 0.00005 -3.05224 D34 1.11767 0.00000 -0.00000 0.00006 0.00005 1.11772 D35 -0.93084 -0.00000 -0.00003 -0.00003 -0.00006 -0.93089 D36 -0.96503 0.00000 -0.00002 0.00006 0.00004 -0.96499 D37 -3.07826 0.00000 -0.00001 0.00006 0.00005 -3.07821 D38 1.15642 -0.00000 -0.00003 -0.00003 -0.00006 1.15636 D39 -0.04490 -0.00000 0.00002 -0.00008 -0.00005 -0.04495 D40 -3.12995 -0.00000 0.00002 -0.00008 -0.00006 -3.13001 D41 1.99799 0.00000 0.00000 -0.00009 -0.00008 1.99791 D42 -1.08707 -0.00000 0.00001 -0.00010 -0.00009 -1.08716 D43 -2.18226 -0.00000 0.00001 -0.00008 -0.00007 -2.18233 D44 1.01587 -0.00000 0.00001 -0.00009 -0.00007 1.01579 D45 0.10707 -0.00000 0.00013 0.00006 0.00019 0.10725 D46 -3.02651 -0.00000 0.00010 0.00002 0.00012 -3.02639 D47 -1.94210 -0.00000 0.00016 0.00013 0.00028 -1.94182 D48 1.20751 -0.00000 0.00012 0.00009 0.00022 1.20773 D49 2.24164 0.00000 0.00014 0.00010 0.00024 2.24188 D50 -0.89193 0.00000 0.00011 0.00006 0.00017 -0.89176 D51 -3.10948 -0.00000 0.00000 -0.00003 -0.00003 -3.10951 D52 -0.03026 0.00000 0.00003 0.00002 0.00005 -0.03021 D53 -0.02237 -0.00000 0.00000 -0.00002 -0.00002 -0.02239 D54 3.05684 0.00000 0.00003 0.00003 0.00006 3.05691 D55 0.05750 0.00000 -0.00002 0.00001 -0.00002 0.05748 D56 -3.12486 0.00000 -0.00001 0.00006 0.00005 -3.12481 D57 -3.02849 -0.00000 -0.00002 -0.00000 -0.00003 -3.02851 D58 0.07234 0.00000 -0.00001 0.00005 0.00004 0.07238 D59 3.14050 -0.00000 0.00001 -0.00001 -0.00000 3.14050 D60 -0.05745 -0.00000 0.00000 -0.00001 -0.00000 -0.05745 D61 0.05888 -0.00000 -0.00002 -0.00006 -0.00008 0.05880 D62 -3.13906 -0.00000 -0.00002 -0.00006 -0.00008 -3.13914 D63 -3.10993 0.00000 -0.00000 0.00001 0.00000 -3.10992 D64 0.09084 0.00000 -0.00002 0.00000 -0.00001 0.09082 D65 0.08880 -0.00000 -0.00000 0.00001 0.00001 0.08881 D66 -2.99362 0.00000 -0.00001 0.00000 -0.00001 -2.99363 D67 -0.03890 0.00000 -0.00000 0.00002 0.00001 -0.03889 D68 3.04068 0.00000 0.00001 0.00002 0.00003 3.04071 D69 3.05862 -0.00000 0.00003 0.00001 0.00003 3.05865 D70 -0.04131 -0.00000 0.00001 -0.00005 -0.00004 -0.04134 D71 0.07982 -0.00001 -0.00000 -0.00023 -0.00024 0.07958 D72 -3.11961 -0.00000 -0.00003 -0.00010 -0.00013 -3.11974 D73 -3.06967 -0.00001 0.00003 -0.00020 -0.00017 -3.06984 D74 0.01409 -0.00000 0.00000 -0.00006 -0.00006 0.01403 D75 0.00509 -0.00001 0.00004 -0.00018 -0.00015 0.00494 D76 3.13623 -0.00000 0.00004 -0.00011 -0.00008 3.13615 D77 -3.12856 -0.00000 -0.00003 -0.00001 -0.00004 -3.12860 D78 0.00258 0.00000 -0.00003 0.00006 0.00003 0.00261 D79 -3.08212 0.00000 -0.00030 0.00008 -0.00023 -3.08235 D80 0.05960 0.00000 -0.00030 0.00007 -0.00023 0.05937 D81 0.07048 -0.00000 -0.00030 0.00001 -0.00030 0.07018 D82 -3.07098 -0.00000 -0.00030 -0.00000 -0.00030 -3.07128 D83 -3.13893 -0.00000 -0.00001 -0.00001 -0.00001 -3.13894 D84 0.00785 -0.00000 -0.00003 -0.00000 -0.00003 0.00782 D85 0.00254 0.00000 -0.00001 0.00000 -0.00001 0.00253 D86 -3.13387 -0.00000 -0.00003 0.00001 -0.00003 -3.13390 D87 3.13920 0.00000 0.00000 0.00001 0.00001 3.13921 D88 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D89 -0.00227 -0.00000 0.00001 -0.00000 0.00001 -0.00226 D90 3.14049 0.00000 0.00001 -0.00000 0.00001 3.14050 D91 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14081 D93 3.13560 0.00000 0.00003 -0.00000 0.00002 3.13562 D94 -0.00428 0.00000 0.00002 -0.00000 0.00002 -0.00427 D95 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00001 -0.00000 0.00001 3.13891 D98 -0.00208 -0.00000 0.00001 -0.00000 0.00001 -0.00207 D99 0.00126 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14051 0.00000 -0.00001 0.00000 -0.00001 -3.14052 D106 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001290 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-7.522521D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190379 5.349938 7.722736 2 9 0 -0.347423 7.424306 1.451666 3 9 0 2.946456 10.164412 4.809944 4 8 0 2.717214 5.927429 5.037835 5 1 0 1.769869 5.739941 4.989581 6 7 0 5.184221 6.078300 1.634954 7 7 0 4.918800 8.143316 2.522601 8 7 0 4.749890 7.192575 3.469380 9 7 0 1.877694 7.722025 8.748377 10 7 0 -0.094868 9.155891 15.951464 11 6 0 5.176880 7.424422 1.445077 12 6 0 4.907538 5.971654 2.921625 13 6 0 4.409971 7.546361 4.824860 14 6 0 2.908294 7.319991 5.132563 15 6 0 2.009448 8.103230 4.116560 16 6 0 1.192675 7.401923 3.223610 17 6 0 0.433200 8.113347 2.305865 18 6 0 0.409892 9.510334 2.293374 19 6 0 1.249100 10.190854 3.154352 20 6 0 2.043484 9.495828 4.024351 21 6 0 2.556082 7.840675 6.469952 22 6 0 2.199501 7.118591 7.594435 23 6 0 1.758382 5.498313 9.347302 24 6 0 1.637204 6.842525 9.730149 25 6 0 1.268027 7.316355 11.073537 26 6 0 1.078207 6.427283 12.140544 27 6 0 0.727569 6.896061 13.396943 28 6 0 0.561943 8.272433 13.604136 29 6 0 0.751604 9.170851 12.544258 30 6 0 1.101612 8.691541 11.292569 31 6 0 0.199802 8.759865 14.898743 32 1 0 5.373200 7.889594 0.488418 33 1 0 4.813157 5.059245 3.492193 34 1 0 1.172909 6.319366 3.183499 35 1 0 -0.308716 10.011870 1.645747 36 1 0 2.567986 8.918162 6.597723 37 1 0 1.604095 4.615647 9.953031 38 1 0 1.206822 5.359161 12.003111 39 1 0 0.582871 6.203201 14.218498 40 1 0 0.623375 10.235413 12.707231 41 1 0 1.249633 9.378447 10.466991 42 1 0 4.665704 8.594404 4.965360 43 1 0 4.991316 6.930918 5.515850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.075999 0.000000 3 F 5.677602 5.443882 0.000000 4 O 2.796381 4.949065 4.249295 0.000000 5 H 2.792681 4.453859 4.581764 0.966924 0.000000 6 N 6.823100 5.695999 5.637771 4.205768 4.798521 7 N 6.502973 5.421899 3.634131 4.010429 4.666687 8 N 5.295040 5.487027 3.725761 2.862240 3.647147 9 N 2.603173 7.634250 4.755918 4.206363 4.250744 10 N 9.349845 14.605010 11.593111 11.723399 11.632232 11 C 7.254769 5.524307 4.879003 4.604222 5.196990 12 C 5.551590 5.646733 4.999081 3.045952 3.764983 13 C 4.260111 5.833192 2.999381 2.351962 3.203189 14 C 3.332493 4.915240 2.862913 1.408799 1.952694 15 C 4.540689 3.621801 2.367960 2.466534 2.530750 16 C 5.044620 2.347805 3.636420 2.791015 2.492788 17 C 6.329819 1.346776 4.098017 4.178351 3.823882 18 C 7.068027 2.373502 3.632506 5.068827 4.830625 19 C 6.722396 3.619643 2.371224 4.886682 4.842509 20 C 5.557700 4.077542 1.370956 3.770216 3.887572 21 C 2.811934 5.812650 2.882321 2.395294 2.687510 22 C 1.773324 6.656869 4.193847 2.867595 2.978342 23 C 1.687558 8.395531 6.616012 4.435652 4.364430 24 C 2.561937 8.532907 6.079267 4.901187 4.868908 25 C 3.993169 9.757137 7.082453 6.360736 6.304874 26 C 4.681306 10.829524 8.437665 7.306482 7.217140 27 C 6.060275 12.005178 9.452097 8.647059 8.550248 28 C 6.766362 12.215924 9.306089 9.139243 9.059976 29 C 6.317952 11.282902 8.100873 8.410101 8.359494 30 C 5.009534 10.027411 6.899074 7.026535 6.991864 31 C 8.190548 13.524313 10.549915 10.563975 10.477430 32 H 8.301539 5.819782 5.453391 5.621525 6.153492 33 H 4.986077 6.032317 5.593189 2.745128 3.459352 34 H 4.751811 2.555690 4.535987 2.444801 1.988474 35 H 8.056605 2.595121 4.542198 6.111069 5.809571 36 H 3.760381 6.100256 2.211907 3.376389 3.650232 37 H 2.420151 9.163526 7.683883 5.207587 5.091891 38 H 4.391933 10.863402 8.823741 7.149775 7.046390 39 H 6.745892 12.858793 10.478483 9.429531 9.316463 40 H 7.153220 11.641844 8.232186 9.042263 9.004767 41 H 4.964355 9.361909 5.958114 6.598413 6.596316 42 H 4.925131 6.232706 2.333429 3.303729 4.066252 43 H 3.900653 6.727790 3.890404 2.531211 3.474637 6 7 8 9 10 6 N 0.000000 7 N 2.263329 0.000000 8 N 2.189834 1.352342 0.000000 9 N 8.014720 6.941621 6.033045 0.000000 10 N 15.566078 14.369988 13.532506 7.604698 0.000000 11 C 1.359467 1.320785 2.081797 8.019438 15.531406 12 C 1.320397 2.208045 1.347419 6.796675 14.315730 13 C 3.595854 2.432213 1.441539 4.673036 12.111378 14 C 4.353723 3.395865 2.484730 3.781254 11.377088 15 C 4.509755 3.317626 2.959418 4.649344 12.066532 16 C 4.495358 3.863300 3.571835 5.576269 12.912492 17 C 5.211884 4.490934 4.564581 6.614050 13.695552 18 C 5.916637 4.717154 5.058713 6.857081 13.672009 19 C 5.891251 4.249496 4.620005 6.146817 12.909046 20 C 5.220435 3.514539 3.596887 5.048790 12.122051 21 C 5.778433 4.610381 3.773097 2.380233 9.932593 22 C 6.745826 5.845353 4.850365 1.341370 8.902508 23 C 8.458905 7.972505 6.809524 2.306044 7.773504 24 C 8.871163 8.025564 7.000612 1.339862 6.859774 25 C 10.293502 9.334373 8.364322 2.437751 5.388464 26 C 11.284882 10.497608 9.447540 3.717840 4.831616 27 C 12.604557 11.720640 10.715573 4.859442 3.508391 28 C 13.016950 11.907952 11.018996 5.060884 2.592652 29 C 12.174764 10.902063 10.112036 4.216146 3.510811 30 C 10.805843 9.580387 8.761228 2.831109 4.832441 31 C 14.420933 13.259637 12.401211 6.459058 1.162707 32 H 2.151986 2.099703 3.124177 8.970706 16.450199 33 H 2.150697 3.234620 2.134390 6.582918 14.003737 34 H 4.306591 4.218446 3.693104 5.782045 13.140550 35 H 6.756141 5.620257 6.071536 7.776319 14.332898 36 H 6.287970 4.767949 4.186273 2.555887 9.728298 37 H 9.173171 8.868090 7.653386 3.342997 7.712424 38 H 11.128142 10.555111 9.420154 4.077559 5.630190 39 H 13.399015 12.623721 11.570931 5.822853 3.490111 40 H 12.675891 11.249633 10.565267 4.854169 3.493750 41 H 10.216498 8.837515 8.123816 2.468163 5.651253 42 H 4.206096 2.496921 2.051869 4.779672 11.986358 43 H 3.978130 3.230280 2.077207 4.557382 11.820398 11 12 13 14 15 11 C 0.000000 12 C 2.088845 0.000000 13 C 3.467846 2.519837 0.000000 14 C 4.330698 3.271580 1.549502 0.000000 15 C 4.198837 3.790832 2.564039 1.566413 0.000000 16 C 4.363207 3.992126 3.596645 2.567911 1.398682 17 C 4.870120 4.998571 4.741468 3.840017 2.400684 18 C 5.272079 5.757237 5.125060 4.370425 2.804021 19 C 5.099237 5.589273 4.446914 3.861101 2.421187 20 C 4.556484 4.673179 3.168831 2.590424 1.396062 21 C 5.682537 4.649001 2.495967 1.477760 2.430267 22 C 6.839074 5.521239 3.569273 2.569779 3.619564 23 C 8.822766 7.171511 5.628313 4.733375 5.848871 24 C 9.028307 7.603256 5.678510 4.793896 5.765442 25 C 10.392211 9.028174 6.997905 6.163251 7.040483 26 C 11.497236 9.992990 8.116170 7.297805 8.249868 27 C 12.764116 11.316314 9.352197 8.557761 9.445951 28 C 13.033016 11.759840 9.613022 8.841949 9.598854 29 C 12.075799 10.959093 8.695500 7.937898 8.587670 30 C 10.732498 9.589346 7.354450 6.564368 7.257092 31 C 14.406799 13.167697 10.985501 10.236574 10.952691 32 H 1.081722 3.133022 4.455373 5.288505 4.952159 33 H 3.149133 1.080253 2.850317 3.380871 4.185267 34 H 4.502782 3.759911 3.831208 2.794935 2.180040 35 H 6.068518 6.720157 6.200927 5.454654 3.888664 36 H 5.965514 5.260143 2.901342 2.194688 2.670627 37 H 9.645688 7.886201 6.539125 5.679025 6.811163 38 H 11.467290 9.825672 8.159123 7.344678 8.388790 39 H 13.629255 12.098583 10.231872 9.445053 10.377590 40 H 12.468849 11.501816 9.148829 8.431853 8.959187 41 H 10.031771 9.050915 6.721452 5.953530 6.521615 42 H 3.744670 3.333790 1.087904 2.177286 2.831503 43 H 4.104775 2.767166 1.092795 2.153432 3.496264 16 17 18 19 20 16 C 0.000000 17 C 1.387509 0.000000 18 C 2.433821 1.397238 0.000000 19 C 2.790361 2.387815 1.381543 0.000000 20 C 2.397811 2.730836 2.380150 1.367847 0.000000 21 C 3.548256 4.681944 4.983744 4.269045 2.997207 22 C 4.494229 5.663774 6.084766 5.482372 4.291980 23 C 6.437652 7.627343 8.226338 7.786652 6.662973 24 C 6.545654 7.627884 7.995569 7.389387 6.305649 25 C 7.850755 8.843314 9.090720 8.424760 7.419060 26 C 8.970772 9.998989 10.340146 9.743989 8.730425 27 C 10.196516 11.161562 11.411599 10.772109 9.815086 28 C 10.436041 11.300125 11.379317 10.646620 9.770565 29 C 9.497270 10.297786 10.262195 9.458237 8.623420 30 C 8.171873 9.030058 9.062804 8.276489 7.372991 31 C 11.795700 12.611623 12.629436 11.877688 11.054103 32 H 5.019550 5.268470 5.524409 5.423209 5.115644 33 H 4.320668 5.469821 6.374802 6.257000 5.257142 34 H 1.083481 2.129737 3.399529 3.872348 3.399242 35 H 3.399359 2.142565 1.089658 2.175940 3.384805 36 H 3.946531 4.860565 4.851336 3.900771 2.689060 37 H 7.295047 8.490233 9.168120 8.799488 7.691454 38 H 9.014029 10.110421 10.589916 10.082042 9.026218 39 H 11.076839 12.065732 12.376414 11.779667 10.811818 40 H 9.914224 10.617333 10.441251 9.573454 8.829275 41 H 7.508426 8.298857 8.217698 7.357628 6.492425 42 H 4.064190 5.021795 5.107874 4.183490 2.928156 43 H 4.461602 5.698997 6.166619 5.496184 4.182469 21 22 23 24 25 21 C 0.000000 22 C 1.383118 0.000000 23 C 3.795013 2.427433 0.000000 24 C 3.531221 2.225682 1.402912 0.000000 25 C 4.809053 3.607063 2.554527 1.471563 0.000000 26 C 6.028052 4.733109 3.021229 2.508966 1.401780 27 C 7.226269 5.990426 4.406344 3.778318 2.422181 28 C 7.420215 6.334781 5.219947 4.267154 2.795814 29 C 6.474774 5.550579 4.972088 3.758271 2.422575 30 C 5.108531 4.166020 3.796329 2.479290 1.402428 31 C 8.800084 7.748902 6.624605 5.697077 4.225758 32 H 6.611906 7.820632 9.862300 10.023153 11.367752 33 H 4.658088 5.282092 6.618666 7.223493 8.668291 34 H 3.876638 4.598805 6.245749 6.583911 7.953347 35 H 6.016154 7.074539 9.162917 8.898815 9.931522 36 H 1.085102 2.089897 4.462175 3.871268 4.928345 37 H 4.841376 3.490303 1.081578 2.238248 2.943178 38 H 6.212428 4.849477 2.716045 2.748082 2.167594 39 H 8.161792 6.879654 5.060360 4.654636 3.405779 40 H 6.955126 6.191884 5.917556 4.626290 3.406674 41 H 4.477485 3.776344 4.070377 2.669092 2.149526 42 H 2.698594 3.895153 6.102435 5.911354 7.105451 43 H 2.769176 3.485681 5.213851 5.386854 6.700696 26 27 28 29 30 26 C 0.000000 27 C 1.386087 0.000000 28 C 2.411060 1.401700 0.000000 29 C 2.792279 2.429469 1.402308 0.000000 30 C 2.417949 2.791424 2.410443 1.385268 0.000000 31 C 3.717553 2.451063 1.429945 2.452956 3.717851 32 H 12.504294 13.754963 13.975579 12.974746 11.645568 33 H 9.519210 10.870602 11.430170 10.739711 9.370966 34 H 8.958196 10.239402 10.619672 9.794502 8.449220 35 H 11.176475 12.201343 12.115559 10.982219 9.838367 36 H 6.256739 7.328398 7.316488 6.222891 4.923737 37 H 2.888562 4.222453 5.271502 5.309527 4.319695 38 H 1.084579 2.129439 3.386193 3.876731 3.408914 39 H 2.147897 1.084409 2.158610 3.411524 3.875821 40 H 3.876836 3.411427 2.159051 1.084571 2.147910 41 H 3.396990 3.875489 3.396744 2.146199 1.084126 42 H 8.309622 9.459644 9.569377 8.549395 7.262628 43 H 7.710554 8.960602 9.318765 8.508289 7.183319 31 32 33 34 35 31 C 0.000000 32 H 15.335543 0.000000 33 H 12.848619 4.164995 0.000000 34 H 12.006245 5.231780 3.864531 0.000000 35 H 13.321712 6.174758 7.360125 4.265499 0.000000 36 H 8.633671 6.800793 5.438414 4.511863 5.830410 37 H 6.603533 10.700644 7.227537 6.993936 10.089055 38 H 4.578598 12.503997 9.248315 8.871792 11.455110 39 H 2.673202 14.639203 11.586957 11.051373 13.167192 40 H 2.675701 13.317773 11.369429 10.312075 11.102936 41 H 4.596217 10.899193 8.944385 7.900197 8.980201 42 H 10.892371 4.586973 3.832664 4.533260 6.146047 43 H 10.693098 5.132248 2.762261 4.515982 7.249849 36 37 38 39 40 36 H 0.000000 37 H 5.540651 0.000000 38 H 6.613431 2.216634 0.000000 39 H 8.329940 4.664486 2.451460 0.000000 40 H 6.545437 6.334760 4.961252 4.306309 0.000000 41 H 4.113533 4.803547 4.303040 4.959896 2.478965 42 H 2.677657 7.076780 8.482959 10.392687 8.886501 43 H 3.315436 6.043370 7.673159 9.782640 9.039611 41 42 43 41 H 0.000000 42 H 6.523205 0.000000 43 H 6.671161 1.782204 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148826 0.0583549 0.0552140 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4740497077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000015 0.000005 -0.000039 Rot= 1.000000 -0.000000 -0.000001 -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= 37213452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3247. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2415 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3247. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 738 628. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297131 A.U. after 7 cycles NFock= 7 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 0.000001695 0.000007042 0.000004530 2 9 -0.000002967 -0.000002774 -0.000004258 3 9 -0.000008810 -0.000008204 -0.000009179 4 8 0.000010781 0.000008828 0.000000169 5 1 -0.000009368 0.000001110 -0.000001669 6 7 0.000003642 0.000004621 -0.000006635 7 7 0.000000762 -0.000001286 -0.000000968 8 7 0.000005295 -0.000002215 -0.000006603 9 7 0.000001977 0.000001925 0.000006593 10 7 0.000003671 -0.000001234 -0.000003634 11 6 -0.000005507 -0.000000194 -0.000002536 12 6 -0.000006546 0.000003714 0.000011586 13 6 -0.000003455 -0.000000407 0.000002702 14 6 -0.000019590 -0.000004650 0.000003548 15 6 0.000006053 -0.000003033 -0.000003066 16 6 0.000003081 0.000000516 0.000001038 17 6 -0.000001167 0.000013670 0.000007372 18 6 0.000000129 -0.000010126 -0.000002997 19 6 -0.000009357 -0.000003969 -0.000005605 20 6 0.000015105 0.000006142 0.000019125 21 6 0.000005564 -0.000002253 -0.000006437 22 6 0.000000832 -0.000008736 -0.000003430 23 6 0.000000045 -0.000003741 -0.000006000 24 6 -0.000001155 0.000005066 0.000007086 25 6 0.000002164 0.000004132 -0.000003664 26 6 0.000001342 0.000002601 -0.000001938 27 6 0.000001177 0.000006600 -0.000000240 28 6 0.000003790 -0.000003769 -0.000005485 29 6 0.000000005 -0.000002625 0.000005775 30 6 0.000002686 -0.000007722 -0.000004148 31 6 -0.000002179 0.000003981 0.000010222 32 1 -0.000000528 -0.000000085 -0.000002824 33 1 -0.000000945 -0.000002276 0.000000019 34 1 -0.000002950 -0.000001636 -0.000001830 35 1 -0.000001840 0.000001151 0.000000481 36 1 -0.000002087 0.000001592 0.000002231 37 1 0.000000165 -0.000001610 0.000000896 38 1 0.000001675 -0.000002254 -0.000000882 39 1 0.000001533 -0.000000333 0.000001986 40 1 0.000000899 0.000000832 0.000001053 41 1 0.000000973 0.000001091 -0.000001070 42 1 -0.000000355 0.000002593 -0.000001308 43 1 0.000003765 -0.000002077 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019590 RMS 0.000005211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014482 RMS 0.000002721 Search for a local minimum. Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -7.99D-09 DEPred=-7.52D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.01D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00287 0.00321 0.00744 0.01143 Eigenvalues --- 0.01201 0.01520 0.01532 0.01714 0.01785 Eigenvalues --- 0.01807 0.01863 0.02016 0.02053 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02137 0.02169 Eigenvalues --- 0.02172 0.02183 0.02199 0.02206 0.02236 Eigenvalues --- 0.02295 0.02302 0.02428 0.02446 0.02476 Eigenvalues --- 0.02518 0.02614 0.03683 0.04304 0.04765 Eigenvalues --- 0.05517 0.06104 0.06460 0.06929 0.07485 Eigenvalues --- 0.08104 0.08382 0.09480 0.12377 0.13192 Eigenvalues --- 0.15706 0.15827 0.15921 0.15982 0.15998 Eigenvalues --- 0.16003 0.16005 0.16010 0.16104 0.16179 Eigenvalues --- 0.16513 0.17639 0.19205 0.22010 0.22133 Eigenvalues --- 0.22434 0.22997 0.23619 0.23641 0.23837 Eigenvalues --- 0.23953 0.24040 0.24549 0.24865 0.25002 Eigenvalues --- 0.25016 0.25058 0.25381 0.25843 0.26632 Eigenvalues --- 0.27446 0.28183 0.31819 0.32576 0.34242 Eigenvalues --- 0.34442 0.34681 0.34956 0.35175 0.35318 Eigenvalues --- 0.35360 0.35414 0.35446 0.35525 0.35718 Eigenvalues --- 0.35824 0.35876 0.36527 0.36853 0.39373 Eigenvalues --- 0.39913 0.41084 0.41624 0.41998 0.42363 Eigenvalues --- 0.43213 0.44533 0.44844 0.45409 0.46266 Eigenvalues --- 0.46505 0.46630 0.46755 0.47915 0.49016 Eigenvalues --- 0.49315 0.50844 0.51524 0.52087 0.53102 Eigenvalues --- 0.53801 0.54496 0.55434 0.56643 0.59788 Eigenvalues --- 0.62427 0.65247 1.27023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.83602934D-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: 1.04292 -0.04292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030485 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35110 -0.00001 0.00000 -0.00001 -0.00001 3.35109 R2 3.18902 -0.00000 -0.00000 -0.00001 -0.00002 3.18901 R3 2.54504 0.00001 0.00000 0.00001 0.00001 2.54505 R4 2.59073 -0.00001 0.00000 -0.00002 -0.00002 2.59071 R5 1.82722 0.00001 -0.00000 0.00001 0.00001 1.82723 R6 2.66224 -0.00001 0.00000 0.00000 0.00001 2.66225 R7 2.56902 -0.00000 0.00000 0.00000 0.00000 2.56902 R8 2.49519 0.00001 0.00000 0.00001 0.00001 2.49520 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54625 -0.00001 -0.00000 -0.00001 -0.00001 2.54624 R12 2.72411 0.00000 0.00000 0.00001 0.00001 2.72412 R13 2.53482 0.00001 -0.00000 0.00001 0.00001 2.53483 R14 2.53197 -0.00000 0.00000 -0.00000 -0.00000 2.53197 R15 2.19720 -0.00000 0.00000 -0.00000 -0.00000 2.19720 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04138 R18 2.92813 0.00000 0.00000 0.00002 0.00002 2.92816 R19 2.05584 0.00000 0.00000 0.00001 0.00001 2.05585 R20 2.06508 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96009 -0.00001 -0.00000 -0.00004 -0.00004 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64313 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 0.00000 0.00000 2.63818 R25 2.62201 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04748 R27 2.64040 -0.00001 -0.00000 -0.00002 -0.00002 2.64038 R28 2.61074 -0.00000 0.00000 0.00000 0.00000 2.61074 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58486 0.00001 -0.00000 0.00001 0.00001 2.58486 R31 2.61371 0.00000 -0.00000 -0.00000 -0.00000 2.61371 R32 2.05054 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65112 0.00000 0.00000 0.00001 0.00001 2.65113 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78085 -0.00001 -0.00000 -0.00001 -0.00001 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65021 -0.00001 -0.00000 -0.00001 -0.00001 2.65020 R38 2.61933 0.00000 0.00000 0.00001 0.00001 2.61933 R39 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R40 2.64883 -0.00000 -0.00000 -0.00001 -0.00001 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64998 -0.00000 0.00000 -0.00000 -0.00000 2.64998 R43 2.70220 0.00001 0.00000 0.00001 0.00001 2.70221 R44 2.61778 0.00001 0.00000 0.00001 0.00001 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 -0.00000 2.04954 R46 2.04870 0.00000 0.00000 0.00000 0.00000 2.04870 A1 1.55407 0.00000 -0.00000 0.00001 0.00001 1.55408 A2 1.90489 -0.00001 -0.00000 -0.00002 -0.00002 1.90486 A3 1.78743 0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00001 0.00001 1.78535 A5 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91538 A6 2.11206 0.00000 -0.00000 0.00001 0.00001 2.11207 A7 2.25522 -0.00000 0.00000 -0.00001 -0.00001 2.25521 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00001 -0.00001 2.01092 A10 2.15119 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12105 0.00000 0.00000 0.00001 0.00001 2.12106 A12 1.92567 -0.00000 0.00000 -0.00000 -0.00000 1.92567 A13 2.21582 0.00000 0.00000 0.00000 0.00001 2.21582 A14 2.14170 0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.95994 0.00000 0.00000 0.00001 0.00001 1.95995 A16 1.87804 -0.00000 -0.00000 -0.00002 -0.00002 1.87803 A17 1.90806 -0.00000 0.00000 -0.00000 0.00000 1.90806 A18 1.92081 -0.00000 0.00000 -0.00001 -0.00001 1.92080 A19 1.88359 0.00000 0.00000 0.00002 0.00002 1.88361 A20 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91328 A21 1.83641 0.00000 -0.00000 -0.00000 -0.00000 1.83641 A22 1.95284 -0.00000 0.00000 -0.00000 -0.00000 1.95283 A23 1.95715 0.00000 -0.00000 -0.00001 -0.00001 1.95713 A24 1.93292 -0.00000 0.00000 -0.00003 -0.00003 1.93289 A25 1.93824 -0.00001 -0.00000 -0.00005 -0.00006 1.93818 A26 1.84841 0.00001 0.00000 0.00009 0.00010 1.84851 A27 2.09263 0.00000 0.00000 0.00001 0.00001 2.09264 A28 2.12661 -0.00000 -0.00000 -0.00000 -0.00000 2.12660 A29 2.06262 -0.00000 -0.00000 -0.00001 -0.00001 2.06261 A30 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A31 2.13562 0.00000 -0.00000 -0.00000 -0.00000 2.13561 A32 2.06897 -0.00000 0.00000 -0.00001 -0.00000 2.06897 A33 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 -0.00000 0.00000 0.00000 0.00000 2.09001 A35 2.12667 0.00000 -0.00000 0.00000 0.00000 2.12667 A36 2.06779 -0.00000 -0.00000 -0.00001 -0.00001 2.06778 A37 2.06747 0.00000 -0.00000 0.00001 0.00001 2.06747 A38 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14632 A39 2.09308 0.00000 -0.00000 0.00002 0.00002 2.09310 A40 2.05407 0.00000 -0.00000 -0.00000 -0.00000 2.05406 A41 2.09345 0.00000 0.00000 0.00001 0.00001 2.09346 A42 2.13496 -0.00001 0.00000 -0.00001 -0.00001 2.13495 A43 2.23100 0.00000 -0.00000 0.00001 0.00000 2.23100 A44 2.04185 0.00000 0.00000 0.00001 0.00001 2.04186 A45 2.01031 -0.00001 0.00000 -0.00002 -0.00002 2.01030 A46 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A47 2.19056 0.00000 -0.00000 0.00001 0.00001 2.19056 A48 2.12515 -0.00000 0.00000 -0.00000 -0.00000 2.12515 A49 1.94880 -0.00000 0.00000 0.00000 0.00000 1.94880 A50 2.09891 0.00000 -0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 -0.00000 -0.00001 -0.00001 2.23545 A52 1.99707 -0.00000 -0.00000 -0.00001 -0.00001 1.99706 A53 2.09739 -0.00000 0.00000 0.00000 0.00000 2.09739 A54 2.18868 0.00000 0.00000 0.00000 0.00000 2.18868 A55 2.12308 0.00000 -0.00000 -0.00001 -0.00001 2.12307 A56 2.08069 0.00000 -0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 0.00000 -0.00000 -0.00000 -0.00000 2.10565 A59 2.10844 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06909 0.00000 -0.00000 0.00001 0.00001 2.06910 A61 2.08975 0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09601 A65 2.09262 0.00000 -0.00000 0.00000 0.00000 2.09263 A66 2.09456 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A67 2.08912 0.00000 -0.00000 0.00000 -0.00000 2.08912 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14137 0.00000 0.00000 0.00001 0.00001 3.14138 D1 -0.00622 0.00000 -0.00001 0.00005 0.00004 -0.00618 D2 3.08219 0.00000 -0.00000 0.00006 0.00006 3.08225 D3 0.00074 -0.00000 0.00001 -0.00005 -0.00005 0.00069 D4 3.13499 -0.00000 0.00000 -0.00005 -0.00005 3.13494 D5 -2.88550 0.00000 -0.00001 -0.00001 -0.00002 -2.88552 D6 -0.78537 -0.00000 -0.00001 -0.00005 -0.00006 -0.78542 D7 1.28870 0.00000 -0.00000 0.00006 0.00006 1.28876 D8 0.00236 0.00000 -0.00000 0.00003 0.00003 0.00239 D9 3.13665 -0.00000 0.00000 0.00000 0.00000 3.13666 D10 -0.00463 -0.00000 0.00000 -0.00004 -0.00004 -0.00467 D11 3.13819 -0.00000 0.00000 -0.00001 -0.00001 3.13818 D12 -0.00372 0.00000 -0.00000 -0.00002 -0.00002 -0.00373 D13 -3.11360 0.00000 -0.00000 0.00001 0.00001 -3.11359 D14 0.00082 -0.00000 0.00000 -0.00001 -0.00001 0.00081 D15 -3.13361 0.00000 0.00000 0.00002 0.00002 -3.13359 D16 0.00554 0.00000 0.00000 0.00004 0.00004 0.00558 D17 -3.13721 0.00000 0.00000 0.00001 0.00001 -3.13720 D18 3.11206 0.00000 0.00000 0.00000 0.00001 3.11207 D19 -0.03069 -0.00000 0.00000 -0.00003 -0.00003 -0.03072 D20 1.78338 -0.00000 0.00000 -0.00001 -0.00001 1.78338 D21 -0.33302 -0.00000 0.00000 0.00001 0.00001 -0.33301 D22 -2.40976 0.00000 0.00000 0.00002 0.00002 -2.40973 D23 -1.31969 -0.00000 0.00000 0.00003 0.00003 -1.31966 D24 2.84710 0.00000 0.00000 0.00004 0.00004 2.84714 D25 0.77036 0.00000 0.00000 0.00006 0.00006 0.77042 D26 0.01017 -0.00000 0.00001 -0.00003 -0.00002 0.01015 D27 -3.08051 -0.00000 0.00000 -0.00004 -0.00004 -3.08055 D28 -0.00979 0.00000 0.00000 -0.00001 -0.00001 -0.00980 D29 -3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D30 1.13925 -0.00000 0.00000 0.00006 0.00006 1.13932 D31 -0.97397 0.00000 0.00000 0.00008 0.00008 -0.97389 D32 -3.02259 -0.00000 -0.00000 0.00002 0.00002 -3.02258 D33 -3.05224 -0.00000 0.00000 0.00004 0.00005 -3.05219 D34 1.11772 0.00000 0.00000 0.00006 0.00007 1.11779 D35 -0.93089 -0.00000 -0.00000 -0.00000 -0.00000 -0.93090 D36 -0.96499 -0.00000 0.00000 0.00005 0.00005 -0.96494 D37 -3.07821 0.00000 0.00000 0.00007 0.00007 -3.07814 D38 1.15636 0.00000 -0.00000 0.00000 -0.00000 1.15635 D39 -0.04495 0.00000 -0.00000 -0.00010 -0.00011 -0.04506 D40 -3.13001 0.00000 -0.00000 -0.00011 -0.00011 -3.13013 D41 1.99791 0.00000 -0.00000 -0.00012 -0.00013 1.99778 D42 -1.08716 0.00000 -0.00000 -0.00013 -0.00014 -1.08729 D43 -2.18233 -0.00000 -0.00000 -0.00015 -0.00015 -2.18248 D44 1.01579 -0.00000 -0.00000 -0.00016 -0.00016 1.01563 D45 0.10725 0.00000 0.00001 0.00014 0.00015 0.10740 D46 -3.02639 0.00000 0.00001 0.00008 0.00008 -3.02631 D47 -1.94182 -0.00000 0.00001 0.00018 0.00020 -1.94162 D48 1.20773 -0.00000 0.00001 0.00012 0.00013 1.20786 D49 2.24188 0.00000 0.00001 0.00019 0.00020 2.24209 D50 -0.89176 0.00000 0.00001 0.00013 0.00014 -0.89162 D51 -3.10951 -0.00000 -0.00000 -0.00002 -0.00003 -3.10953 D52 -0.03021 -0.00000 0.00000 0.00002 0.00002 -0.03019 D53 -0.02239 -0.00000 -0.00000 -0.00002 -0.00002 -0.02241 D54 3.05691 -0.00000 0.00000 0.00003 0.00003 3.05694 D55 0.05748 0.00000 -0.00000 0.00007 0.00007 0.05755 D56 -3.12481 0.00000 0.00000 0.00002 0.00003 -3.12479 D57 -3.02851 0.00000 -0.00000 0.00006 0.00006 -3.02845 D58 0.07238 -0.00000 0.00000 0.00001 0.00002 0.07239 D59 3.14050 -0.00000 -0.00000 -0.00002 -0.00002 3.14048 D60 -0.05745 0.00000 -0.00000 0.00002 0.00002 -0.05743 D61 0.05880 -0.00000 -0.00000 -0.00006 -0.00007 0.05874 D62 -3.13914 0.00000 -0.00000 -0.00002 -0.00002 -3.13917 D63 -3.10992 0.00000 0.00000 0.00002 0.00002 -3.10990 D64 0.09082 0.00000 -0.00000 0.00002 0.00002 0.09084 D65 0.08881 -0.00000 0.00000 -0.00003 -0.00003 0.08878 D66 -2.99363 -0.00000 -0.00000 -0.00003 -0.00003 -2.99366 D67 -0.03889 0.00000 0.00000 0.00002 0.00002 -0.03886 D68 3.04071 0.00000 0.00000 0.00003 0.00003 3.04074 D69 3.05865 -0.00000 0.00000 -0.00007 -0.00006 3.05859 D70 -0.04134 -0.00000 -0.00000 -0.00002 -0.00002 -0.04137 D71 0.07958 -0.00000 -0.00001 -0.00015 -0.00016 0.07942 D72 -3.11974 -0.00000 -0.00001 -0.00013 -0.00014 -3.11988 D73 -3.06984 -0.00000 -0.00001 -0.00008 -0.00009 -3.06993 D74 0.01403 -0.00000 -0.00000 -0.00007 -0.00007 0.01395 D75 0.00494 0.00000 -0.00001 0.00005 0.00004 0.00499 D76 3.13615 0.00000 -0.00000 0.00003 0.00003 3.13617 D77 -3.12860 0.00000 -0.00000 0.00005 0.00005 -3.12855 D78 0.00261 -0.00000 0.00000 0.00003 0.00003 0.00264 D79 -3.08235 -0.00000 -0.00001 0.00030 0.00029 -3.08206 D80 0.05937 -0.00000 -0.00001 0.00028 0.00027 0.05965 D81 0.07018 -0.00000 -0.00001 0.00032 0.00031 0.07049 D82 -3.07128 -0.00000 -0.00001 0.00031 0.00029 -3.07099 D83 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 0.00000 -0.00000 0.00002 0.00002 0.00784 D85 0.00253 -0.00000 -0.00000 0.00001 0.00001 0.00254 D86 -3.13390 -0.00000 -0.00000 0.00003 0.00003 -3.13387 D87 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 0.00000 0.00000 -0.00121 D89 -0.00226 -0.00000 0.00000 -0.00001 -0.00001 -0.00227 D90 3.14050 0.00000 0.00000 -0.00001 -0.00001 3.14049 D91 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14081 0.00000 -0.00000 0.00001 0.00001 -3.14080 D93 3.13562 0.00000 0.00000 -0.00003 -0.00002 3.13560 D94 -0.00427 0.00000 0.00000 -0.00002 -0.00002 -0.00428 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13889 D98 -0.00207 -0.00000 0.00000 -0.00001 -0.00001 -0.00208 D99 0.00125 0.00000 -0.00000 0.00000 0.00000 0.00126 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 -0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 -0.00000 0.00001 0.00001 -3.14051 D106 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001450 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-3.434054D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190125 5.349940 7.722734 2 9 0 -0.346939 7.424363 1.451004 3 9 0 2.946233 10.164398 4.810025 4 8 0 2.716897 5.927432 5.037824 5 1 0 1.769543 5.740004 4.989482 6 7 0 5.184272 6.078337 1.635122 7 7 0 4.918873 8.143325 2.522827 8 7 0 4.749810 7.192553 3.469552 9 7 0 1.877580 7.722024 8.748415 10 7 0 -0.094462 9.155863 15.951653 11 6 0 5.177020 7.424467 1.445296 12 6 0 4.907419 5.971650 2.921759 13 6 0 4.409758 7.546292 4.825016 14 6 0 2.908025 7.319990 5.132553 15 6 0 2.009379 8.103233 4.116413 16 6 0 1.192802 7.401955 3.223262 17 6 0 0.433472 8.113398 2.305409 18 6 0 0.410126 9.510376 2.292973 19 6 0 1.249143 10.190873 3.154158 20 6 0 2.043394 9.495837 4.024276 21 6 0 2.555776 7.840672 6.469931 22 6 0 2.199282 7.118589 7.594439 23 6 0 1.758195 5.498309 9.347311 24 6 0 1.637117 6.842525 9.730194 25 6 0 1.268048 7.316352 11.073606 26 6 0 1.078593 6.427294 12.140690 27 6 0 0.728050 6.896065 13.397122 28 6 0 0.562157 8.272409 13.604266 29 6 0 0.751460 9.170811 12.544312 30 6 0 1.101378 8.691510 11.292591 31 6 0 0.200113 8.759837 14.898907 32 1 0 5.373481 7.889664 0.488677 33 1 0 4.812915 5.059223 3.492281 34 1 0 1.173054 6.319398 3.183112 35 1 0 -0.308359 10.011925 1.645219 36 1 0 2.567629 8.918161 6.597702 37 1 0 1.603867 4.615642 9.953030 38 1 0 1.207443 5.359195 12.003293 39 1 0 0.583638 6.203219 14.218739 40 1 0 0.623027 10.235354 12.707250 41 1 0 1.249124 9.378407 10.466954 42 1 0 4.665526 8.594322 4.965576 43 1 0 4.991015 6.930802 5.516043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076336 0.000000 3 F 5.677551 5.443877 0.000000 4 O 2.796378 4.949058 4.249279 0.000000 5 H 2.792795 4.453919 4.581711 0.966926 0.000000 6 N 6.823086 5.695610 5.637794 4.205840 4.798602 7 N 6.502930 5.421668 3.634188 4.010497 4.666757 8 N 5.294976 5.486813 3.725805 2.862297 3.647202 9 N 2.603169 7.634743 4.755852 4.206364 4.250841 10 N 9.349839 14.605844 11.593052 11.723403 11.632360 11 C 7.254753 5.523962 4.879040 4.604300 5.197074 12 C 5.551538 5.646395 4.999094 3.045993 3.765024 13 C 4.259989 5.833094 2.999435 2.351972 3.203195 14 C 3.332494 4.915231 2.862891 1.408802 1.952682 15 C 4.540798 3.621810 2.367951 2.466514 2.530736 16 C 5.044865 2.347809 3.636403 2.791007 2.492839 17 C 6.330082 1.346781 4.098008 4.178346 3.823916 18 C 7.068234 2.373502 3.632511 5.068815 4.830620 19 C 6.722497 3.619639 2.371225 4.886658 4.842465 20 C 5.557750 4.077551 1.370946 3.770199 3.887531 21 C 2.811932 5.812804 2.882264 2.395283 2.687508 22 C 1.773320 6.657217 4.193787 2.867588 2.978418 23 C 1.687550 8.396007 6.615949 4.435643 4.364541 24 C 2.561937 8.533464 6.079201 4.901189 4.869028 25 C 3.993162 9.757783 7.082381 6.360733 6.304993 26 C 4.681296 10.830313 8.437576 7.306477 7.217309 27 C 6.060267 12.006017 9.452015 8.647059 8.550415 28 C 6.766352 12.216686 9.306026 9.139242 9.060097 29 C 6.317945 11.283531 8.100830 8.410102 8.359569 30 C 5.009524 10.027967 6.899025 7.026531 6.991925 31 C 8.190543 13.525119 10.549858 10.563980 10.477557 32 H 8.301539 5.819431 5.453439 5.621613 6.153589 33 H 4.986009 6.031980 5.593189 2.745138 3.459362 34 H 4.752100 2.555685 4.535971 2.444800 1.988585 35 H 8.056843 2.595127 4.542203 6.111058 5.809568 36 H 3.760374 6.100381 2.211840 3.376383 3.650205 37 H 2.420147 9.164006 7.683823 5.207579 5.091998 38 H 4.391917 10.864245 8.823632 7.149762 7.046596 39 H 6.745885 12.859714 10.478392 9.429531 9.316658 40 H 7.153213 11.642405 8.232162 9.042266 9.004810 41 H 4.964350 9.362321 5.958087 6.598412 6.596325 42 H 4.924992 6.232642 2.333518 3.303737 4.066254 43 H 3.900462 6.727696 3.890468 2.531217 3.474644 6 7 8 9 10 6 N 0.000000 7 N 2.263323 0.000000 8 N 2.189833 1.352344 0.000000 9 N 8.014665 6.941534 6.032946 0.000000 10 N 15.565965 14.369834 13.532347 7.604702 0.000000 11 C 1.359468 1.320784 2.081803 8.019376 15.531280 12 C 1.320403 2.208042 1.347414 6.796592 14.315592 13 C 3.595858 2.432225 1.441545 4.672886 12.111184 14 C 4.353737 3.395889 2.484751 3.781257 11.377095 15 C 4.509651 3.317571 2.959346 4.649531 12.066777 16 C 4.495107 3.863139 3.571668 5.576619 12.912985 17 C 5.211608 4.490767 4.564423 6.614450 13.696183 18 C 5.916429 4.717040 5.058606 6.857431 13.672595 19 C 5.891151 4.249465 4.619963 6.147020 12.909392 20 C 5.220391 3.514544 3.596877 5.048900 12.122225 21 C 5.778425 4.610364 3.773079 2.380234 9.932600 22 C 6.745795 5.845297 4.850295 1.341375 8.902515 23 C 8.458859 7.972425 6.809425 2.306044 7.773505 24 C 8.871104 8.025467 7.000501 1.339862 6.859771 25 C 10.293419 9.334250 8.364188 2.437748 5.388467 26 C 11.284739 10.497419 9.447333 3.717827 4.831623 27 C 12.604414 11.720450 10.715368 4.859435 3.508396 28 C 13.016847 11.907809 11.018845 5.060884 2.592656 29 C 12.174714 10.901982 10.111953 4.216155 3.510809 30 C 10.805804 9.580320 8.761157 2.831117 4.832445 31 C 14.420828 13.259492 12.401059 6.459063 1.162707 32 H 2.151986 2.099710 3.124187 8.970658 16.450086 33 H 2.150707 3.234618 2.134385 6.582830 14.003599 34 H 4.306303 4.218275 3.692916 5.782415 13.141073 35 H 6.755902 5.620126 6.071418 7.776719 14.333620 36 H 6.287975 4.767948 4.186283 2.555871 9.728290 37 H 9.173133 8.868017 7.653295 3.342996 7.712419 38 H 11.127952 10.554872 9.419889 4.077533 5.630204 39 H 13.398838 12.623495 11.570687 5.822843 3.490117 40 H 12.675874 11.249593 10.565228 4.854184 3.493743 41 H 10.216511 8.837513 8.123816 2.468184 5.651255 42 H 4.206091 2.496918 2.051864 4.779479 11.986105 43 H 3.978139 3.230287 2.077214 4.557164 11.820108 11 12 13 14 15 11 C 0.000000 12 C 2.088853 0.000000 13 C 3.467859 2.519832 0.000000 14 C 4.330719 3.271576 1.549514 0.000000 15 C 4.198754 3.790710 2.564004 1.566390 0.000000 16 C 4.362988 3.991874 3.596561 2.567898 1.398680 17 C 4.869873 4.998318 4.741400 3.840007 2.400692 18 C 5.271892 5.757048 5.125029 4.370413 2.804032 19 C 5.099160 5.589172 4.446915 3.861076 2.421184 20 C 4.556460 4.673123 3.168846 2.590400 1.396062 21 C 5.682527 4.648979 2.495927 1.477758 2.430337 22 C 6.839039 5.521179 3.569150 2.569778 3.619704 23 C 8.822714 7.171428 5.628158 4.733372 5.849019 24 C 9.028239 7.603163 5.678344 4.793900 5.765631 25 C 10.392118 9.028060 6.997720 6.163250 7.040689 26 C 11.497083 9.992809 8.115904 7.297788 8.250101 27 C 12.763961 11.316135 9.351939 8.557751 9.446197 28 C 13.032902 11.759709 9.612830 8.841952 9.599085 29 C 12.075739 10.959022 8.695386 7.937914 8.587874 30 C 10.732450 9.589287 7.354347 6.564381 7.257277 31 C 14.406681 13.167566 10.985311 10.236581 10.952933 32 H 1.081723 3.133031 4.455391 5.288534 4.952097 33 H 3.149143 1.080254 2.850304 3.380853 4.185135 34 H 4.502546 3.759617 3.831105 2.794929 2.180036 35 H 6.068302 6.719950 6.200893 5.454644 3.888677 36 H 5.965513 5.260144 2.901358 2.194694 2.670683 37 H 9.645645 7.886127 6.538980 5.679025 6.811302 38 H 11.467092 9.825436 8.158791 7.344641 8.389024 39 H 13.629067 12.098367 10.231572 9.445037 10.377851 40 H 12.468823 11.501784 9.148770 8.431880 8.959375 41 H 10.031778 9.050916 6.721436 5.953558 6.521766 42 H 3.744671 3.333783 1.087907 2.177295 2.831494 43 H 4.104788 2.767177 1.092797 2.153457 3.496242 16 17 18 19 20 16 C 0.000000 17 C 1.387511 0.000000 18 C 2.433816 1.397228 0.000000 19 C 2.790342 2.387801 1.381544 0.000000 20 C 2.397805 2.730840 2.380165 1.367850 0.000000 21 C 3.548384 4.682072 4.983844 4.269084 2.997221 22 C 4.494495 5.664060 6.085004 5.482498 4.292047 23 C 6.437974 7.627710 8.226643 7.786811 6.663052 24 C 6.546032 7.628323 7.995948 7.389601 6.305760 25 C 7.851171 8.843816 9.091166 8.425015 7.419189 26 C 8.971261 9.999594 10.340685 9.744299 8.730577 27 C 10.197026 11.162203 11.412179 10.772447 9.815253 28 C 10.436505 11.300708 11.379852 10.646934 9.770724 29 C 9.497663 10.298271 10.262640 9.458499 8.623558 30 C 8.172232 9.030490 9.063194 8.276715 7.373109 31 C 11.796183 12.612237 12.630003 11.878023 11.054274 32 H 5.019352 5.268231 5.524227 5.423147 5.115636 33 H 4.320414 5.469568 6.374610 6.256886 5.257072 34 H 1.083481 2.129737 3.399521 3.872330 3.399236 35 H 3.399360 2.142561 1.089659 2.175944 3.384819 36 H 3.946628 4.860663 4.851415 3.900794 2.689062 37 H 7.295361 8.490596 9.168419 8.799641 7.691528 38 H 9.014545 10.111064 10.590483 10.082362 9.026368 39 H 11.077390 12.066432 12.377047 11.780035 10.811998 40 H 9.914576 10.617765 10.441652 9.573691 8.829403 41 H 7.508701 8.299177 8.217986 7.357790 6.492515 42 H 4.064136 5.021758 5.107875 4.183525 2.928199 43 H 4.461530 5.698938 6.166597 5.496195 4.182492 21 22 23 24 25 21 C 0.000000 22 C 1.383116 0.000000 23 C 3.795012 2.427431 0.000000 24 C 3.531224 2.225688 1.402917 0.000000 25 C 4.809052 3.607064 2.554529 1.471557 0.000000 26 C 6.028036 4.733100 3.021232 2.508956 1.401779 27 C 7.226260 5.990423 4.406347 3.778311 2.422182 28 C 7.420219 6.334785 5.219943 4.267147 2.795812 29 C 6.474792 5.550590 4.972083 3.758267 2.422573 30 C 5.108546 4.166029 3.796321 2.479283 1.402424 31 C 8.800093 7.748911 6.624606 5.697075 4.225761 32 H 6.611904 7.820611 9.862265 10.023101 11.367674 33 H 4.658062 5.282023 6.618571 7.223394 8.668172 34 H 3.876774 4.599093 6.246113 6.584322 7.953794 35 H 6.016265 7.074806 9.163274 8.899258 9.932052 36 H 1.085103 2.089886 4.462165 3.871255 4.928328 37 H 4.841377 3.490303 1.081579 2.238251 2.943178 38 H 6.212393 4.849454 2.716049 2.748066 2.167592 39 H 8.161777 6.879648 5.060365 4.654629 3.405781 40 H 6.955154 6.191901 5.917549 4.626287 3.406672 41 H 4.477517 3.776363 4.070370 2.669091 2.149525 42 H 2.698540 3.895006 6.102251 5.911145 7.105216 43 H 2.769144 3.485508 5.213615 5.386603 6.700421 26 27 28 29 30 26 C 0.000000 27 C 1.386091 0.000000 28 C 2.411060 1.401696 0.000000 29 C 2.792277 2.429466 1.402307 0.000000 30 C 2.417946 2.791424 2.410445 1.385272 0.000000 31 C 3.717558 2.451065 1.429950 2.452957 3.717857 32 H 12.504160 13.754826 13.975479 12.974697 11.645531 33 H 9.519021 10.870418 11.430037 10.739639 9.370904 34 H 8.958726 10.239950 10.620165 9.794916 8.449598 35 H 11.177125 12.202047 12.116209 10.982756 9.838833 36 H 6.256705 7.328372 7.316478 6.222899 4.923742 37 H 2.888573 4.222458 5.271492 5.309511 4.319677 38 H 1.084581 2.129447 3.386196 3.876731 3.408910 39 H 2.147901 1.084410 2.158607 3.411521 3.875821 40 H 3.876835 3.411422 2.159049 1.084571 2.147914 41 H 3.396990 3.875491 3.396746 2.146202 1.084128 42 H 8.309294 9.459322 9.569129 8.549240 7.262487 43 H 7.710157 8.960217 9.318479 8.508116 7.183166 31 32 33 34 35 31 C 0.000000 32 H 15.335438 0.000000 33 H 12.848486 4.165006 0.000000 34 H 12.006757 5.231568 3.864222 0.000000 35 H 13.322406 6.174536 7.359914 4.265496 0.000000 36 H 8.633666 6.800795 5.438415 4.511966 5.830498 37 H 6.603527 10.700617 7.227450 6.994296 10.089410 38 H 4.578609 12.503821 9.248067 8.872360 11.455795 39 H 2.673203 14.639034 11.586735 11.051968 13.167965 40 H 2.675699 13.317756 11.369396 10.312442 11.103420 41 H 4.596222 10.899206 8.944385 7.900486 8.980540 42 H 10.892124 4.586978 3.832656 4.533190 6.146047 43 H 10.692813 5.132261 2.762271 4.515884 7.249825 36 37 38 39 40 36 H 0.000000 37 H 5.540644 0.000000 38 H 6.613377 2.216664 0.000000 39 H 8.329906 4.664498 2.451471 0.000000 40 H 6.545460 6.334740 4.961252 4.306305 0.000000 41 H 4.113561 4.803528 4.303038 4.959898 2.478968 42 H 2.677664 7.076606 8.482562 10.392315 8.886412 43 H 3.315477 6.043145 7.672665 9.782192 9.039516 41 42 43 41 H 0.000000 42 H 6.523170 0.000000 43 H 6.671135 1.782205 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3148993 0.0583533 0.0552127 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4719105204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000228 0.000127 -0.000082 Rot= 1.000000 -0.000002 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1702 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2557 1770. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 0.000004004 -0.000000563 2 9 -0.000002245 -0.000000986 -0.000001370 3 9 -0.000006896 -0.000003365 -0.000004806 4 8 0.000007757 0.000007669 -0.000000726 5 1 -0.000007328 -0.000000089 -0.000001154 6 7 -0.000002295 0.000002313 -0.000003646 7 7 0.000000658 0.000002254 0.000001512 8 7 0.000000520 -0.000000060 -0.000005608 9 7 -0.000000848 0.000002034 0.000006183 10 7 0.000002811 -0.000000973 -0.000002605 11 6 -0.000002562 -0.000004223 0.000001302 12 6 0.000000286 0.000001721 0.000005129 13 6 -0.000000988 0.000002173 -0.000001199 14 6 -0.000009405 -0.000008885 0.000003213 15 6 -0.000000522 0.000002079 -0.000004491 16 6 0.000000608 -0.000002645 0.000002569 17 6 0.000000496 0.000007298 0.000004948 18 6 -0.000001265 -0.000004501 -0.000000773 19 6 -0.000006830 -0.000003972 -0.000004126 20 6 0.000011373 0.000003176 0.000009721 21 6 0.000003057 0.000001560 -0.000001261 22 6 0.000002152 -0.000007494 -0.000002152 23 6 0.000001689 -0.000002260 0.000000291 24 6 -0.000000188 0.000003340 -0.000000417 25 6 0.000001927 0.000001359 -0.000002101 26 6 0.000000623 0.000002439 0.000001009 27 6 0.000001911 0.000002272 -0.000002332 28 6 0.000002273 -0.000000869 -0.000002189 29 6 0.000000950 -0.000002703 0.000002322 30 6 0.000001508 -0.000002427 -0.000001069 31 6 -0.000000015 0.000002630 0.000006442 32 1 -0.000001216 0.000000134 -0.000001363 33 1 -0.000000545 -0.000002000 -0.000001071 34 1 -0.000001332 -0.000001271 -0.000001739 35 1 -0.000000871 0.000001153 0.000000383 36 1 -0.000000914 0.000000377 0.000001604 37 1 0.000000584 -0.000000548 0.000000652 38 1 0.000001519 -0.000001532 -0.000000489 39 1 0.000001588 -0.000000278 0.000001523 40 1 0.000000950 0.000000911 0.000000800 41 1 0.000000888 0.000000464 -0.000000463 42 1 -0.000001149 0.000001447 -0.000000921 43 1 0.000001670 -0.000001729 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011373 RMS 0.000003240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008364 RMS 0.000001600 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= -5.08D-09 DEPred=-3.43D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.72D-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 0 -1 1 ITU= 0 Eigenvalues --- 0.00059 0.00278 0.00340 0.00663 0.01134 Eigenvalues --- 0.01207 0.01495 0.01529 0.01703 0.01785 Eigenvalues --- 0.01806 0.01847 0.02005 0.02050 0.02063 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02169 Eigenvalues --- 0.02172 0.02193 0.02200 0.02206 0.02223 Eigenvalues --- 0.02297 0.02303 0.02396 0.02470 0.02505 Eigenvalues --- 0.02517 0.02864 0.03686 0.04503 0.04834 Eigenvalues --- 0.05538 0.06135 0.06497 0.06988 0.07537 Eigenvalues --- 0.07895 0.08382 0.09444 0.12279 0.13114 Eigenvalues --- 0.15697 0.15727 0.15912 0.15982 0.15997 Eigenvalues --- 0.16003 0.16005 0.16011 0.16103 0.16196 Eigenvalues --- 0.16321 0.16918 0.19252 0.21902 0.22071 Eigenvalues --- 0.22441 0.23011 0.23627 0.23809 0.23858 Eigenvalues --- 0.23979 0.24092 0.24285 0.24859 0.25021 Eigenvalues --- 0.25047 0.25075 0.25346 0.25835 0.26432 Eigenvalues --- 0.27441 0.27901 0.31867 0.32678 0.34361 Eigenvalues --- 0.34531 0.34740 0.34956 0.35181 0.35318 Eigenvalues --- 0.35362 0.35436 0.35450 0.35525 0.35703 Eigenvalues --- 0.35819 0.35895 0.36488 0.36941 0.39473 Eigenvalues --- 0.40069 0.41129 0.41570 0.41748 0.42362 Eigenvalues --- 0.43277 0.44596 0.44687 0.45430 0.46062 Eigenvalues --- 0.46416 0.46559 0.46700 0.47168 0.48581 Eigenvalues --- 0.49065 0.50736 0.51569 0.51830 0.52113 Eigenvalues --- 0.53853 0.54495 0.55322 0.56285 0.57945 Eigenvalues --- 0.60342 0.66542 1.26755 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.81357269D-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: 0.93812 0.46422 -0.40234 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015840 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 3.35109 -0.00000 0.00001 -0.00002 -0.00001 3.35107 R2 3.18901 0.00000 -0.00001 0.00000 -0.00001 3.18900 R3 2.54505 0.00000 0.00000 0.00001 0.00001 2.54505 R4 2.59071 -0.00001 0.00000 -0.00003 -0.00002 2.59069 R5 1.82723 0.00001 -0.00000 0.00001 0.00001 1.82723 R6 2.66225 -0.00001 0.00002 -0.00002 -0.00001 2.66224 R7 2.56902 -0.00000 0.00000 -0.00001 -0.00000 2.56902 R8 2.49520 0.00000 0.00000 0.00001 0.00001 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00001 -0.00001 2.54624 R12 2.72412 -0.00000 0.00000 0.00000 0.00001 2.72413 R13 2.53483 0.00000 -0.00000 0.00001 0.00001 2.53484 R14 2.53197 -0.00000 0.00000 -0.00000 -0.00000 2.53197 R15 2.19720 -0.00000 0.00000 -0.00000 -0.00000 2.19720 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04138 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92816 0.00000 0.00001 0.00001 0.00002 2.92817 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00001 0.00000 2.06509 R21 2.96005 -0.00000 -0.00003 0.00001 -0.00002 2.96003 R22 2.79256 0.00000 0.00000 -0.00001 -0.00000 2.79255 R23 2.64312 0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63818 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04748 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64038 -0.00001 -0.00000 -0.00001 -0.00001 2.64037 R28 2.61074 -0.00000 0.00000 -0.00001 -0.00000 2.61074 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58486 0.00000 -0.00000 0.00001 0.00001 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65113 0.00000 0.00000 0.00000 0.00001 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00001 -0.00001 2.78083 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65020 -0.00000 -0.00000 -0.00001 -0.00001 2.65019 R38 2.61933 -0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 -0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00001 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64998 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70221 0.00000 -0.00000 0.00001 0.00001 2.70222 R44 2.61779 0.00000 0.00000 0.00001 0.00001 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04870 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 0.00001 0.00000 1.55408 A2 1.90486 -0.00000 -0.00000 -0.00001 -0.00002 1.90484 A3 1.78744 -0.00000 -0.00000 0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91538 0.00000 -0.00000 0.00001 0.00001 1.91539 A6 2.11207 0.00000 -0.00000 0.00001 0.00001 2.11207 A7 2.25521 -0.00000 0.00000 -0.00001 -0.00001 2.25520 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95857 A9 2.01092 0.00000 -0.00000 0.00000 0.00000 2.01092 A10 2.15118 -0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92567 -0.00000 0.00000 -0.00001 -0.00000 1.92566 A13 2.21582 -0.00000 0.00001 -0.00001 -0.00000 2.21582 A14 2.14170 0.00000 -0.00001 0.00001 0.00000 2.14170 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 0.00000 -0.00001 -0.00000 -0.00001 1.87802 A17 1.90806 -0.00000 0.00000 -0.00001 -0.00001 1.90805 A18 1.92080 -0.00000 0.00000 -0.00000 -0.00000 1.92080 A19 1.88361 0.00000 0.00000 0.00001 0.00001 1.88362 A20 1.91328 0.00000 -0.00000 0.00000 0.00000 1.91328 A21 1.83641 0.00000 -0.00001 0.00001 0.00000 1.83641 A22 1.95283 -0.00000 0.00000 -0.00001 -0.00001 1.95282 A23 1.95713 0.00000 -0.00002 0.00002 -0.00000 1.95713 A24 1.93289 -0.00000 0.00000 -0.00003 -0.00002 1.93287 A25 1.93818 -0.00000 -0.00001 -0.00002 -0.00003 1.93815 A26 1.84851 0.00000 0.00004 0.00002 0.00006 1.84857 A27 2.09264 -0.00000 0.00001 -0.00001 -0.00000 2.09264 A28 2.12660 0.00000 -0.00000 0.00000 0.00000 2.12660 A29 2.06261 0.00000 -0.00001 0.00001 0.00000 2.06261 A30 2.07697 -0.00000 0.00001 -0.00000 0.00000 2.07698 A31 2.13561 0.00000 -0.00001 0.00002 0.00000 2.13562 A32 2.06897 -0.00000 0.00001 -0.00002 -0.00001 2.06896 A33 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A34 2.09001 -0.00000 0.00000 -0.00000 0.00000 2.09001 A35 2.12667 0.00000 -0.00000 0.00000 0.00000 2.12667 A36 2.06778 -0.00000 -0.00000 -0.00001 -0.00001 2.06777 A37 2.06747 0.00000 -0.00000 0.00001 0.00001 2.06748 A38 2.14632 -0.00000 0.00000 -0.00000 0.00000 2.14632 A39 2.09310 0.00000 -0.00000 0.00002 0.00002 2.09312 A40 2.05406 0.00000 -0.00001 0.00001 0.00001 2.05407 A41 2.09346 0.00000 0.00000 0.00001 0.00001 2.09347 A42 2.13495 -0.00000 0.00001 -0.00002 -0.00002 2.13493 A43 2.23100 0.00000 -0.00001 0.00001 0.00000 2.23101 A44 2.04186 0.00000 0.00000 0.00001 0.00001 2.04187 A45 2.01030 -0.00000 0.00000 -0.00002 -0.00002 2.01028 A46 1.96622 0.00000 -0.00000 0.00000 0.00000 1.96622 A47 2.19056 0.00000 -0.00001 0.00001 0.00001 2.19057 A48 2.12515 -0.00000 0.00001 -0.00001 -0.00001 2.12515 A49 1.94880 -0.00000 0.00001 -0.00001 -0.00000 1.94880 A50 2.09891 0.00000 -0.00001 0.00000 -0.00000 2.09890 A51 2.23545 0.00000 -0.00000 0.00000 0.00000 2.23545 A52 1.99706 0.00000 -0.00000 0.00000 -0.00000 1.99706 A53 2.09739 -0.00000 0.00000 -0.00001 -0.00001 2.09738 A54 2.18868 0.00000 0.00000 0.00001 0.00001 2.18870 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 0.00000 -0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 -0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 -0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09397 -0.00000 0.00000 -0.00000 -0.00000 2.09397 A64 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A67 2.08912 0.00000 -0.00000 0.00000 0.00000 2.08912 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 -0.00000 -0.00000 -0.00000 2.09826 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 -0.00000 0.00001 -0.00001 -0.00000 3.14138 D1 -0.00618 -0.00000 -0.00008 0.00007 -0.00001 -0.00618 D2 3.08225 0.00000 -0.00004 0.00007 0.00003 3.08228 D3 0.00069 0.00000 0.00007 -0.00007 0.00001 0.00070 D4 3.13494 -0.00000 0.00003 -0.00003 0.00001 3.13495 D5 -2.88552 0.00000 -0.00008 0.00011 0.00003 -2.88549 D6 -0.78542 -0.00000 -0.00008 0.00008 0.00000 -0.78542 D7 1.28876 0.00000 -0.00005 0.00012 0.00007 1.28883 D8 0.00239 -0.00000 -0.00002 -0.00000 -0.00002 0.00238 D9 3.13666 -0.00000 0.00000 -0.00002 -0.00001 3.13665 D10 -0.00467 0.00000 0.00001 0.00002 0.00003 -0.00464 D11 3.13818 -0.00000 0.00001 -0.00001 -0.00000 3.13817 D12 -0.00373 0.00000 -0.00001 0.00003 0.00002 -0.00372 D13 -3.11359 0.00000 -0.00001 0.00005 0.00003 -3.11355 D14 0.00081 -0.00000 0.00002 -0.00002 0.00000 0.00081 D15 -3.13359 -0.00000 -0.00000 -0.00000 -0.00000 -3.13360 D16 0.00558 -0.00000 0.00000 -0.00003 -0.00003 0.00555 D17 -3.13720 -0.00000 0.00001 -0.00001 0.00000 -3.13720 D18 3.11207 -0.00000 0.00000 -0.00005 -0.00005 3.11202 D19 -0.03072 -0.00000 0.00000 -0.00002 -0.00002 -0.03074 D20 1.78338 0.00000 0.00001 -0.00000 0.00001 1.78339 D21 -0.33301 0.00000 0.00001 0.00000 0.00001 -0.33300 D22 -2.40973 0.00000 0.00002 0.00001 0.00002 -2.40971 D23 -1.31966 0.00000 0.00002 0.00002 0.00003 -1.31962 D24 2.84714 0.00000 0.00001 0.00002 0.00003 2.84718 D25 0.77042 0.00000 0.00002 0.00002 0.00004 0.77046 D26 0.01015 -0.00000 0.00006 -0.00006 -0.00000 0.01015 D27 -3.08055 -0.00000 0.00002 -0.00006 -0.00004 -3.08058 D28 -0.00980 0.00000 0.00000 0.00001 0.00001 -0.00979 D29 -3.14158 0.00000 -0.00002 0.00002 -0.00000 -3.14159 D30 1.13932 -0.00000 0.00002 -0.00006 -0.00004 1.13927 D31 -0.97389 0.00000 0.00002 -0.00004 -0.00002 -0.97391 D32 -3.02258 -0.00000 -0.00002 -0.00004 -0.00006 -3.02263 D33 -3.05219 -0.00000 0.00002 -0.00006 -0.00005 -3.05224 D34 1.11779 0.00000 0.00002 -0.00004 -0.00002 1.11777 D35 -0.93090 -0.00000 -0.00002 -0.00004 -0.00006 -0.93096 D36 -0.96494 -0.00000 0.00001 -0.00005 -0.00004 -0.96498 D37 -3.07814 0.00000 0.00002 -0.00003 -0.00002 -3.07816 D38 1.15635 0.00000 -0.00002 -0.00003 -0.00006 1.15630 D39 -0.04506 0.00000 -0.00002 -0.00004 -0.00006 -0.04512 D40 -3.13013 0.00000 -0.00002 -0.00005 -0.00007 -3.13020 D41 1.99778 0.00000 -0.00003 -0.00005 -0.00008 1.99770 D42 -1.08729 -0.00000 -0.00003 -0.00006 -0.00009 -1.08738 D43 -2.18248 -0.00000 -0.00002 -0.00007 -0.00009 -2.18257 D44 1.01563 -0.00000 -0.00002 -0.00008 -0.00010 1.01553 D45 0.10740 0.00000 0.00007 -0.00003 0.00004 0.10744 D46 -3.02631 0.00000 0.00004 -0.00002 0.00002 -3.02629 D47 -1.94162 -0.00000 0.00010 -0.00004 0.00006 -1.94156 D48 1.20786 -0.00000 0.00008 -0.00004 0.00004 1.20790 D49 2.24209 0.00000 0.00008 -0.00002 0.00007 2.24215 D50 -0.89162 0.00000 0.00006 -0.00001 0.00005 -0.89158 D51 -3.10953 -0.00000 -0.00001 -0.00002 -0.00003 -3.10956 D52 -0.03019 -0.00000 0.00002 -0.00003 -0.00001 -0.03020 D53 -0.02241 -0.00000 -0.00001 -0.00001 -0.00002 -0.02242 D54 3.05694 -0.00000 0.00002 -0.00002 0.00000 3.05694 D55 0.05755 -0.00000 -0.00001 0.00004 0.00002 0.05758 D56 -3.12479 0.00000 0.00002 0.00002 0.00004 -3.12474 D57 -3.02845 -0.00000 -0.00001 0.00003 0.00001 -3.02844 D58 0.07239 0.00000 0.00002 0.00002 0.00003 0.07242 D59 3.14048 -0.00000 0.00000 -0.00003 -0.00002 3.14045 D60 -0.05743 0.00000 -0.00000 0.00001 0.00000 -0.05742 D61 0.05874 -0.00000 -0.00003 -0.00001 -0.00004 0.05869 D62 -3.13917 0.00000 -0.00003 0.00002 -0.00001 -3.13918 D63 -3.10990 0.00000 0.00000 0.00002 0.00002 -3.10988 D64 0.09084 0.00000 -0.00001 0.00002 0.00002 0.09086 D65 0.08878 -0.00000 0.00000 -0.00001 -0.00001 0.08878 D66 -2.99366 -0.00000 -0.00000 -0.00001 -0.00001 -2.99367 D67 -0.03886 0.00000 0.00000 0.00002 0.00002 -0.03884 D68 3.04074 0.00000 0.00001 0.00002 0.00003 3.04077 D69 3.05859 0.00000 0.00002 -0.00003 -0.00002 3.05857 D70 -0.04137 -0.00000 -0.00001 -0.00002 -0.00003 -0.04140 D71 0.07942 -0.00000 -0.00009 -0.00000 -0.00009 0.07934 D72 -3.11988 -0.00000 -0.00004 -0.00000 -0.00005 -3.11992 D73 -3.06993 -0.00000 -0.00006 -0.00001 -0.00007 -3.07000 D74 0.01395 -0.00000 -0.00002 -0.00001 -0.00003 0.01393 D75 0.00499 -0.00000 -0.00006 0.00005 -0.00001 0.00497 D76 3.13617 -0.00000 -0.00003 0.00003 -0.00000 3.13617 D77 -3.12855 0.00000 -0.00002 0.00001 -0.00001 -3.12856 D78 0.00264 0.00000 0.00001 -0.00001 0.00000 0.00264 D79 -3.08206 -0.00000 -0.00011 -0.00005 -0.00016 -3.08222 D80 0.05965 -0.00000 -0.00011 -0.00005 -0.00016 0.05949 D81 0.07049 -0.00000 -0.00014 -0.00003 -0.00017 0.07032 D82 -3.07099 -0.00000 -0.00014 -0.00003 -0.00017 -3.07116 D83 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D84 0.00784 0.00000 -0.00001 0.00000 -0.00001 0.00783 D85 0.00254 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13387 -0.00000 -0.00001 -0.00000 -0.00002 -3.13389 D87 3.13921 -0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D90 3.14049 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D92 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D93 3.13560 0.00000 0.00001 0.00000 0.00002 3.13561 D94 -0.00428 0.00000 0.00001 0.00000 0.00001 -0.00427 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13889 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00208 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00126 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000805 0.000006 NO RMS Displacement 0.000158 0.000004 NO Predicted change in Energy=-1.742515D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190065 5.349958 7.722720 2 9 0 -0.346690 7.424243 1.450699 3 9 0 2.945956 10.164461 4.810080 4 8 0 2.716839 5.927480 5.037813 5 1 0 1.769486 5.740045 4.989408 6 7 0 5.184307 6.078323 1.635252 7 7 0 4.918884 8.143345 2.522872 8 7 0 4.749799 7.192608 3.469627 9 7 0 1.877554 7.722026 8.748438 10 7 0 -0.094296 9.155847 15.951726 11 6 0 5.177059 7.424445 1.445375 12 6 0 4.907444 5.971685 2.921895 13 6 0 4.409670 7.546387 4.825065 14 6 0 2.907925 7.320040 5.132550 15 6 0 2.009328 8.103238 4.116347 16 6 0 1.192887 7.401922 3.223104 17 6 0 0.433566 8.113327 2.305212 18 6 0 0.410094 9.510295 2.292815 19 6 0 1.248978 10.190828 3.154099 20 6 0 2.043241 9.495847 4.024254 21 6 0 2.555660 7.840702 6.469929 22 6 0 2.199230 7.118601 7.594445 23 6 0 1.758179 5.498304 9.347307 24 6 0 1.637106 6.842519 9.730211 25 6 0 1.268073 7.316340 11.073631 26 6 0 1.078448 6.427265 12.140669 27 6 0 0.727943 6.896033 13.397114 28 6 0 0.562257 8.272390 13.604318 29 6 0 0.751727 9.170809 12.544410 30 6 0 1.101606 8.691510 11.292673 31 6 0 0.200250 8.759820 14.898973 32 1 0 5.373540 7.889601 0.488739 33 1 0 4.812930 5.059278 3.492451 34 1 0 1.173224 6.319363 3.182919 35 1 0 -0.308374 10.011809 1.645015 36 1 0 2.567457 8.918191 6.597716 37 1 0 1.603869 4.615625 9.953016 38 1 0 1.207123 5.359149 12.003223 39 1 0 0.583398 6.203172 14.218697 40 1 0 0.623453 10.235364 12.707394 41 1 0 1.249479 9.378424 10.467072 42 1 0 4.665393 8.594435 4.965589 43 1 0 4.990933 6.930947 5.516135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076442 0.000000 3 F 5.677525 5.443873 0.000000 4 O 2.796382 4.949030 4.249278 0.000000 5 H 2.792857 4.453896 4.581670 0.966930 0.000000 6 N 6.822996 5.695392 5.637932 4.205778 4.798521 7 N 6.502914 5.421525 3.634374 4.010484 4.666729 8 N 5.294941 5.486705 3.725933 2.862286 3.647183 9 N 2.603165 7.634981 4.755800 4.206368 4.250910 10 N 9.349847 14.606230 11.592960 11.723409 11.632446 11 C 7.254702 5.523751 4.879216 4.604259 5.197012 12 C 5.551452 5.646261 4.999205 3.045950 3.764977 13 C 4.259971 5.833029 2.999499 2.351977 3.203194 14 C 3.332496 4.915222 2.862894 1.408798 1.952670 15 C 4.540831 3.621814 2.367948 2.466494 2.530700 16 C 5.044944 2.347811 3.636395 2.790981 2.492816 17 C 6.330157 1.346785 4.098002 4.178321 3.823880 18 C 7.068279 2.373499 3.632513 5.068792 4.830564 19 C 6.722498 3.619630 2.371224 4.886628 4.842392 20 C 5.557752 4.077560 1.370935 3.770182 3.887482 21 C 2.811931 5.812895 2.882236 2.395277 2.687522 22 C 1.773312 6.657383 4.193752 2.867587 2.978475 23 C 1.687547 8.396198 6.615910 4.435646 4.364613 24 C 2.561937 8.533709 6.079152 4.901196 4.869105 25 C 3.993161 9.758070 7.082313 6.360735 6.305068 26 C 4.681299 10.830534 8.437521 7.306482 7.217364 27 C 6.060272 12.006277 9.451950 8.647064 8.550476 28 C 6.766355 12.217037 9.305943 9.139246 9.060179 29 C 6.317944 11.283946 8.100731 8.410104 8.359667 30 C 5.009519 10.028359 6.898930 7.026529 6.992021 31 C 8.190551 13.525494 10.549772 10.563988 10.477643 32 H 8.301493 5.819189 5.453635 5.621570 6.153521 33 H 4.985890 6.031873 5.593267 2.745090 3.459318 34 H 4.752211 2.555677 4.535969 2.444781 1.988603 35 H 8.056895 2.595135 4.542202 6.111034 5.809513 36 H 3.760365 6.100486 2.211808 3.376383 3.650209 37 H 2.420142 9.164192 7.683786 5.207579 5.092067 38 H 4.391920 10.864379 8.823598 7.149768 7.046626 39 H 6.745892 12.859932 10.478338 9.429538 9.316708 40 H 7.153212 11.642885 8.232048 9.042267 9.004920 41 H 4.964344 9.362776 5.957974 6.598410 6.596439 42 H 4.925003 6.232558 2.333587 3.303744 4.066250 43 H 3.900437 6.727654 3.890509 2.531252 3.474681 6 7 8 9 10 6 N 0.000000 7 N 2.263324 0.000000 8 N 2.189831 1.352345 0.000000 9 N 8.014598 6.941532 6.032903 0.000000 10 N 15.565868 14.369804 13.532271 7.604696 0.000000 11 C 1.359467 1.320784 2.081801 8.019353 15.531232 12 C 1.320407 2.208044 1.347410 6.796508 14.315474 13 C 3.595856 2.432232 1.441548 4.672827 12.111096 14 C 4.353719 3.395910 2.484764 3.781257 11.377086 15 C 4.509613 3.317573 2.959337 4.649618 12.066873 16 C 4.494955 3.863041 3.571583 5.576787 12.913207 17 C 5.211489 4.490696 4.564368 6.614634 13.696454 18 C 5.916412 4.717062 5.058617 6.857580 13.672815 19 C 5.891215 4.249571 4.620026 6.147091 12.909486 20 C 5.220449 3.514645 3.596940 5.048941 12.122263 21 C 5.778397 4.610388 3.773074 2.380234 9.932590 22 C 6.745728 5.845295 4.850258 1.341379 8.902515 23 C 8.458757 7.972403 6.809374 2.306043 7.773521 24 C 8.871020 8.025457 7.000453 1.339861 6.859773 25 C 10.293327 9.334229 8.364126 2.437739 5.388474 26 C 11.284663 10.497424 9.447303 3.717824 4.831630 27 C 12.604334 11.720449 10.715329 4.859430 3.508401 28 C 13.016751 11.907782 11.018774 5.060877 2.592660 29 C 12.174603 10.901931 10.111852 4.216143 3.510809 30 C 10.805692 9.580267 8.761054 2.831100 4.832449 31 C 14.420733 13.259465 12.400987 6.459059 1.162706 32 H 2.151983 2.099713 3.124187 8.970654 16.450063 33 H 2.150711 3.234621 2.134386 6.582709 14.003439 34 H 4.306061 4.218120 3.692783 5.782607 13.141335 35 H 6.755883 5.620144 6.071427 7.776890 14.333893 36 H 6.287989 4.768013 4.186310 2.555852 9.728253 37 H 9.173015 8.867985 7.653237 3.342999 7.712452 38 H 11.127894 10.554903 9.419893 4.077535 5.630211 39 H 13.398769 12.623510 11.570668 5.822842 3.490122 40 H 12.675752 11.249522 10.565104 4.854170 3.493739 41 H 10.216388 8.837436 8.123686 2.468164 5.651257 42 H 4.206095 2.496919 2.051864 4.779444 11.986035 43 H 3.978142 3.230282 2.077211 4.557051 11.819953 11 12 13 14 15 11 C 0.000000 12 C 2.088855 0.000000 13 C 3.467861 2.519826 0.000000 14 C 4.330719 3.271564 1.549522 0.000000 15 C 4.198735 3.790687 2.563983 1.566379 0.000000 16 C 4.362849 3.991771 3.596504 2.567887 1.398679 17 C 4.869764 4.998250 4.741359 3.840000 2.400695 18 C 5.271895 5.757053 5.125020 4.370408 2.804038 19 C 5.099258 5.589228 4.446929 3.861062 2.421175 20 C 4.556548 4.673175 3.168861 2.590392 1.396062 21 C 5.682530 4.648942 2.495907 1.477756 2.430381 22 C 6.839011 5.521102 3.569105 2.569777 3.619771 23 C 8.822658 7.171323 5.628119 4.733372 5.849077 24 C 9.028201 7.603067 5.678292 4.793902 5.765712 25 C 10.392073 9.027952 6.997652 6.163244 7.040772 26 C 11.497056 9.992725 8.115882 7.297792 8.250162 27 C 12.763931 11.316044 9.351904 8.557752 9.446265 28 C 13.032854 11.759593 9.612749 8.841944 9.599177 29 C 12.075675 10.958885 8.695262 7.937897 8.587986 30 C 10.732383 9.589149 7.354220 6.564361 7.257388 31 C 14.406636 13.167451 10.985229 10.236576 10.953030 32 H 1.081724 3.133034 4.455397 5.288538 4.952081 33 H 3.149147 1.080256 2.850297 3.380831 4.185108 34 H 4.502328 3.759443 3.831033 2.794925 2.180039 35 H 6.068301 6.719954 6.200884 5.454640 3.888685 36 H 5.965561 5.260142 2.901359 2.194702 2.670739 37 H 9.645574 7.886010 6.538942 5.679024 6.811354 38 H 11.467083 9.825380 8.158815 7.344656 8.389063 39 H 13.629049 12.098292 10.231563 9.445045 10.377909 40 H 12.468747 11.501631 9.148614 8.431855 8.959503 41 H 10.031697 9.050761 6.721265 5.953529 6.521900 42 H 3.744674 3.333780 1.087909 2.177303 2.831460 43 H 4.104787 2.767171 1.092800 2.153475 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387513 0.000000 18 C 2.433812 1.397221 0.000000 19 C 2.790324 2.387785 1.381543 0.000000 20 C 2.397804 2.730846 2.380180 1.367854 0.000000 21 C 3.548457 4.682144 4.983901 4.269103 2.997233 22 C 4.494621 5.664189 6.085104 5.482540 4.292074 23 C 6.438103 7.627847 8.226741 7.786842 6.663070 24 C 6.546198 7.628505 7.996090 7.389661 6.305795 25 C 7.851353 8.844024 9.091330 8.425084 7.419222 26 C 8.971400 9.999745 10.340793 9.744329 8.730591 27 C 10.197185 11.162382 11.412311 10.772489 9.815272 28 C 10.436714 11.300958 11.380055 10.647021 9.770762 29 C 9.497912 10.298577 10.262902 9.458628 8.623614 30 C 8.172473 9.030783 9.063445 8.276839 7.373165 31 C 11.796403 12.612502 12.630220 11.878118 11.054315 32 H 5.019207 5.268108 5.524232 5.423265 5.115738 33 H 4.320328 5.469513 6.374609 6.256920 5.257103 34 H 1.083483 2.129734 3.399515 3.872314 3.399238 35 H 3.399362 2.142562 1.089660 2.175943 3.384832 36 H 3.946710 4.860750 4.851492 3.900833 2.689089 37 H 7.295482 8.490726 9.168509 8.799666 7.691543 38 H 9.014633 10.111148 10.590528 10.082355 9.026368 39 H 11.077524 12.066576 12.377146 11.780056 10.812008 40 H 9.914857 10.618121 10.441968 9.573856 8.829474 41 H 7.508984 8.299527 8.218298 7.357960 6.492592 42 H 4.064066 5.021695 5.107845 4.183523 2.928196 43 H 4.461497 5.698916 6.166597 5.496205 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383116 0.000000 23 C 3.795011 2.427429 0.000000 24 C 3.531225 2.225691 1.402921 0.000000 25 C 4.809044 3.607061 2.554536 1.471553 0.000000 26 C 6.028039 4.733101 3.021237 2.508952 1.401779 27 C 7.226261 5.990425 4.406356 3.778309 2.422183 28 C 7.420209 6.334783 5.219954 4.267146 2.795815 29 C 6.474772 5.550583 4.972093 3.758264 2.422573 30 C 5.108523 4.166019 3.796327 2.479277 1.402420 31 C 8.800086 7.748912 6.624622 5.697077 4.225768 32 H 6.611919 7.820598 9.862219 10.023080 11.367648 33 H 4.658000 5.281912 6.618428 7.223259 8.668024 34 H 3.876859 4.599243 6.246278 6.584521 7.954012 35 H 6.016327 7.074918 9.163388 8.899421 9.932248 36 H 1.085104 2.089877 4.462153 3.871239 4.928300 37 H 4.841376 3.490300 1.081581 2.238258 2.943195 38 H 6.212407 4.849460 2.716048 2.748063 2.167591 39 H 8.161784 6.879653 5.060374 4.654628 3.405783 40 H 6.955127 6.191892 5.917560 4.626284 3.406672 41 H 4.477482 3.776349 4.070378 2.669089 2.149523 42 H 2.698541 3.894988 6.102243 5.911122 7.105173 43 H 2.769103 3.485426 5.213544 5.386503 6.700297 26 27 28 29 30 26 C 0.000000 27 C 1.386092 0.000000 28 C 2.411060 1.401694 0.000000 29 C 2.792273 2.429460 1.402305 0.000000 30 C 2.417942 2.791421 2.410448 1.385275 0.000000 31 C 3.717564 2.451069 1.429954 2.452958 3.717863 32 H 12.504148 13.754814 13.975456 12.974662 11.645491 33 H 9.518898 10.870287 11.429880 10.739461 9.370726 34 H 8.958902 10.240147 10.620412 9.795199 8.449871 35 H 11.177254 12.202207 12.116456 10.983074 9.839134 36 H 6.256692 7.328352 7.316443 6.222850 4.923690 37 H 2.888587 4.222478 5.271517 5.309536 4.319698 38 H 1.084582 2.129450 3.386197 3.876728 3.408906 39 H 2.147903 1.084411 2.158605 3.411516 3.875820 40 H 3.876831 3.411417 2.159046 1.084571 2.147917 41 H 3.396987 3.875489 3.396748 2.146205 1.084129 42 H 8.309307 9.459318 9.569068 8.549124 7.262368 43 H 7.710103 8.960141 9.318333 8.507908 7.182955 31 32 33 34 35 31 C 0.000000 32 H 15.335418 0.000000 33 H 12.848329 4.165009 0.000000 34 H 12.007016 5.231339 3.864076 0.000000 35 H 13.322672 6.174535 7.359914 4.265494 0.000000 36 H 8.633632 6.800860 5.438385 4.512054 5.830580 37 H 6.603559 10.700555 7.227295 6.994454 10.089517 38 H 4.578615 12.503822 9.247974 8.872482 11.455848 39 H 2.673205 14.639031 11.586621 11.052139 13.168085 40 H 2.675696 13.317712 11.369202 10.312756 11.103806 41 H 4.596226 10.899156 8.944191 7.900795 8.980912 42 H 10.892060 4.586987 3.832654 4.533112 6.146016 43 H 10.692664 5.132263 2.762269 4.515843 7.249823 36 37 38 39 40 36 H 0.000000 37 H 5.540632 0.000000 38 H 6.613380 2.216661 0.000000 39 H 8.329895 4.664515 2.451475 0.000000 40 H 6.545400 6.334767 4.961249 4.306299 0.000000 41 H 4.113489 4.803551 4.303037 4.959897 2.478971 42 H 2.677684 7.076601 8.482629 10.392344 8.886252 43 H 3.315447 6.043081 7.672684 9.782157 9.039262 41 42 43 41 H 0.000000 42 H 6.522992 0.000000 43 H 6.670862 1.782209 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149047 0.0583527 0.0552124 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708847013 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000125 -0.000071 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2528 1384. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 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 0.000001224 0.000001293 -0.000002145 2 9 -0.000001940 -0.000000077 0.000000755 3 9 -0.000002632 0.000000131 -0.000001532 4 8 0.000002742 0.000004249 0.000000549 5 1 -0.000003631 -0.000000842 -0.000000462 6 7 0.000000963 0.000001281 0.000000051 7 7 -0.000001199 0.000001763 0.000001767 8 7 0.000000445 0.000001708 -0.000001020 9 7 -0.000000998 0.000001376 0.000004504 10 7 0.000002437 -0.000000459 -0.000001049 11 6 -0.000003143 -0.000004455 -0.000000079 12 6 -0.000003012 0.000000149 -0.000000967 13 6 0.000002457 0.000002384 -0.000002189 14 6 -0.000001963 -0.000008481 0.000001155 15 6 -0.000003524 0.000005215 -0.000004773 16 6 -0.000000831 -0.000003634 0.000002330 17 6 0.000000461 0.000001758 0.000002291 18 6 -0.000001760 -0.000000585 -0.000000236 19 6 -0.000003003 -0.000002111 -0.000002024 20 6 0.000003364 -0.000000496 0.000003533 21 6 0.000000852 0.000002755 0.000002455 22 6 0.000000822 -0.000004158 -0.000003027 23 6 -0.000000182 -0.000001487 0.000003019 24 6 0.000001856 0.000001992 -0.000004254 25 6 0.000001535 -0.000000717 -0.000000061 26 6 0.000000321 0.000001308 0.000002833 27 6 0.000002355 -0.000001048 -0.000002624 28 6 0.000001456 0.000001074 0.000000401 29 6 0.000001558 -0.000001714 -0.000000477 30 6 0.000000460 0.000001868 0.000001202 31 6 0.000001071 0.000001006 0.000002305 32 1 -0.000001390 0.000000248 -0.000000527 33 1 -0.000000402 -0.000000854 -0.000001666 34 1 -0.000000255 -0.000000426 -0.000001433 35 1 -0.000000496 0.000000712 0.000000335 36 1 -0.000000072 -0.000000535 0.000000513 37 1 0.000000825 0.000000194 0.000000511 38 1 0.000001381 -0.000000554 -0.000000043 39 1 0.000001712 -0.000000158 0.000000886 40 1 0.000001034 0.000000690 0.000000432 41 1 0.000000743 -0.000000036 0.000000142 42 1 -0.000001722 0.000000374 -0.000000244 43 1 0.000000082 -0.000000701 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008481 RMS 0.000002018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003642 RMS 0.000000920 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= -1.67D-09 DEPred=-1.74D-09 R= 9.58D-01 Trust test= 9.58D-01 RLast= 4.87D-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 0 -1 ITU= 1 0 Eigenvalues --- 0.00057 0.00305 0.00323 0.00666 0.01130 Eigenvalues --- 0.01196 0.01510 0.01530 0.01685 0.01786 Eigenvalues --- 0.01806 0.01846 0.02009 0.02050 0.02063 Eigenvalues --- 0.02064 0.02127 0.02128 0.02133 0.02169 Eigenvalues --- 0.02172 0.02199 0.02206 0.02213 0.02256 Eigenvalues --- 0.02302 0.02318 0.02385 0.02474 0.02507 Eigenvalues --- 0.02520 0.03162 0.03694 0.04583 0.04869 Eigenvalues --- 0.05528 0.06174 0.06477 0.07032 0.07470 Eigenvalues --- 0.07691 0.08382 0.09516 0.12039 0.12865 Eigenvalues --- 0.15343 0.15746 0.15934 0.15980 0.15990 Eigenvalues --- 0.16003 0.16005 0.16008 0.16027 0.16144 Eigenvalues --- 0.16238 0.16730 0.19074 0.21400 0.22046 Eigenvalues --- 0.22459 0.22995 0.23545 0.23673 0.23849 Eigenvalues --- 0.23943 0.24043 0.24326 0.24915 0.25029 Eigenvalues --- 0.25050 0.25098 0.25605 0.25842 0.26134 Eigenvalues --- 0.27692 0.27996 0.32068 0.32584 0.34327 Eigenvalues --- 0.34566 0.34775 0.34957 0.35187 0.35315 Eigenvalues --- 0.35362 0.35400 0.35449 0.35526 0.35719 Eigenvalues --- 0.35820 0.35883 0.36506 0.37311 0.39522 Eigenvalues --- 0.40420 0.40786 0.41196 0.41725 0.42368 Eigenvalues --- 0.43214 0.44108 0.44610 0.45452 0.46175 Eigenvalues --- 0.46370 0.46543 0.46738 0.47132 0.48660 Eigenvalues --- 0.49059 0.51211 0.51439 0.51874 0.52154 Eigenvalues --- 0.53918 0.54580 0.55455 0.55891 0.57061 Eigenvalues --- 0.60617 0.66676 1.26494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.10340287D-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= 5.74734219D-04 Quartic linear search produced a step of 0.18121. Iteration 1 RMS(Cart)= 0.00006636 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 3.35107 -0.00000 -0.00000 -0.00001 -0.00001 3.35107 R2 3.18900 0.00000 -0.00000 0.00001 0.00000 3.18901 R3 2.54505 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59069 -0.00000 -0.00000 -0.00001 -0.00001 2.59068 R5 1.82723 0.00000 0.00000 0.00001 0.00001 1.82724 R6 2.66224 -0.00000 -0.00000 -0.00001 -0.00001 2.66223 R7 2.56902 -0.00000 -0.00000 -0.00000 -0.00000 2.56902 R8 2.49521 -0.00000 0.00000 -0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.53197 -0.00000 -0.00000 -0.00000 -0.00000 2.53197 R15 2.19720 -0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92817 0.00000 0.00000 0.00001 0.00001 2.92818 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96003 0.00000 -0.00000 0.00001 0.00001 2.96004 R22 2.79255 0.00000 -0.00000 -0.00000 -0.00000 2.79255 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64037 -0.00000 -0.00000 -0.00000 -0.00001 2.64036 R28 2.61074 -0.00000 -0.00000 -0.00000 -0.00001 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78083 0.00000 -0.00000 0.00000 -0.00000 2.78083 R36 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 -0.00000 0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A7 2.25520 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95857 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01092 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21582 -0.00000 -0.00000 -0.00001 -0.00001 2.21581 A14 2.14170 0.00000 0.00000 0.00001 0.00001 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87802 0.00000 -0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 -0.00000 -0.00001 1.90804 A18 1.92080 -0.00000 -0.00000 -0.00001 -0.00001 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00001 1.88363 A20 1.91328 0.00000 0.00000 0.00001 0.00001 1.91329 A21 1.83641 0.00000 0.00000 0.00001 0.00001 1.83642 A22 1.95282 -0.00000 -0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 -0.00000 0.00000 0.00000 1.95714 A24 1.93287 -0.00000 -0.00000 -0.00001 -0.00002 1.93285 A25 1.93815 -0.00000 -0.00001 -0.00001 -0.00001 1.93814 A26 1.84857 0.00000 0.00001 0.00001 0.00002 1.84859 A27 2.09264 -0.00000 -0.00000 -0.00001 -0.00001 2.09263 A28 2.12660 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06261 0.00000 0.00000 0.00001 0.00001 2.06262 A30 2.07698 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13562 0.00000 0.00000 0.00001 0.00001 2.13563 A32 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A34 2.09001 -0.00000 0.00000 -0.00000 -0.00000 2.09001 A35 2.12667 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06777 -0.00000 -0.00000 -0.00001 -0.00001 2.06776 A37 2.06748 0.00000 0.00000 0.00001 0.00001 2.06750 A38 2.14632 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09312 0.00000 0.00000 0.00001 0.00001 2.09313 A40 2.05407 0.00000 0.00000 0.00001 0.00001 2.05409 A41 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13493 -0.00000 -0.00000 -0.00001 -0.00001 2.13492 A43 2.23101 -0.00000 0.00000 -0.00001 -0.00001 2.23100 A44 2.04187 0.00000 0.00000 0.00001 0.00001 2.04188 A45 2.01028 -0.00000 -0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19057 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12515 -0.00000 -0.00000 -0.00001 -0.00001 2.12514 A49 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94880 A50 2.09890 0.00000 -0.00000 0.00000 0.00000 2.09891 A51 2.23545 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99706 0.00000 -0.00000 0.00000 0.00000 1.99706 A53 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A54 2.18870 -0.00000 0.00000 -0.00000 0.00000 2.18870 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09397 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 -0.00000 0.00000 -0.00000 2.09455 A67 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A68 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 0.00000 2.07849 A72 2.09826 0.00000 -0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 -0.00000 0.00001 0.00001 3.14139 D1 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D2 3.08228 -0.00000 0.00001 0.00000 0.00001 3.08229 D3 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13495 -0.00000 0.00000 0.00001 0.00001 3.13495 D5 -2.88549 0.00000 0.00001 0.00000 0.00001 -2.88548 D6 -0.78542 -0.00000 0.00000 -0.00001 -0.00001 -0.78543 D7 1.28883 0.00000 0.00001 0.00001 0.00002 1.28885 D8 0.00238 0.00000 -0.00000 0.00003 0.00002 0.00240 D9 3.13665 0.00000 -0.00000 0.00001 0.00000 3.13665 D10 -0.00464 -0.00000 0.00000 -0.00004 -0.00003 -0.00467 D11 3.13817 -0.00000 -0.00000 -0.00000 -0.00001 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00002 -0.00002 -0.00373 D13 -3.11355 0.00000 0.00001 -0.00000 0.00001 -3.11355 D14 0.00081 -0.00000 0.00000 -0.00000 -0.00000 0.00081 D15 -3.13360 0.00000 -0.00000 0.00001 0.00001 -3.13359 D16 0.00555 0.00000 -0.00001 0.00004 0.00003 0.00558 D17 -3.13720 0.00000 0.00000 0.00001 0.00001 -3.13719 D18 3.11202 0.00000 -0.00001 0.00002 0.00001 3.11202 D19 -0.03074 -0.00000 -0.00000 -0.00001 -0.00002 -0.03075 D20 1.78339 -0.00000 0.00000 -0.00000 0.00000 1.78339 D21 -0.33300 0.00000 0.00000 0.00000 0.00001 -0.33299 D22 -2.40971 -0.00000 0.00000 -0.00000 0.00000 -2.40971 D23 -1.31962 0.00000 0.00001 0.00002 0.00003 -1.31960 D24 2.84718 0.00000 0.00001 0.00003 0.00003 2.84721 D25 0.77046 -0.00000 0.00001 0.00002 0.00003 0.77049 D26 0.01015 -0.00000 -0.00000 -0.00000 -0.00000 0.01015 D27 -3.08058 0.00000 -0.00001 -0.00000 -0.00001 -3.08060 D28 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 -0.00001 0.00001 0.00000 1.13928 D31 -0.97391 0.00000 -0.00000 0.00001 0.00001 -0.97390 D32 -3.02263 -0.00000 -0.00001 0.00001 0.00000 -3.02263 D33 -3.05224 -0.00000 -0.00001 0.00001 -0.00000 -3.05224 D34 1.11777 0.00000 -0.00000 0.00001 0.00001 1.11778 D35 -0.93096 -0.00000 -0.00001 0.00001 0.00000 -0.93096 D36 -0.96498 0.00000 -0.00001 0.00001 0.00001 -0.96497 D37 -3.07816 0.00000 -0.00000 0.00002 0.00002 -3.07814 D38 1.15630 0.00000 -0.00001 0.00002 0.00001 1.15630 D39 -0.04512 -0.00000 -0.00001 -0.00001 -0.00002 -0.04514 D40 -3.13020 -0.00000 -0.00001 -0.00001 -0.00002 -3.13022 D41 1.99770 0.00000 -0.00001 -0.00001 -0.00003 1.99767 D42 -1.08738 0.00000 -0.00002 -0.00001 -0.00002 -1.08741 D43 -2.18257 -0.00000 -0.00002 -0.00002 -0.00004 -2.18261 D44 1.01553 -0.00000 -0.00002 -0.00002 -0.00004 1.01550 D45 0.10744 0.00000 0.00001 0.00000 0.00001 0.10745 D46 -3.02629 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94156 -0.00000 0.00001 -0.00001 0.00000 -1.94156 D48 1.20790 -0.00000 0.00001 -0.00001 0.00000 1.20790 D49 2.24215 0.00000 0.00001 0.00001 0.00002 2.24217 D50 -0.89158 0.00000 0.00001 0.00001 0.00002 -0.89156 D51 -3.10956 0.00000 -0.00000 0.00000 -0.00000 -3.10956 D52 -0.03020 -0.00000 -0.00000 -0.00002 -0.00002 -0.03022 D53 -0.02242 -0.00000 -0.00000 -0.00000 -0.00001 -0.02243 D54 3.05694 -0.00000 0.00000 -0.00002 -0.00002 3.05691 D55 0.05758 -0.00000 0.00000 -0.00002 -0.00002 0.05756 D56 -3.12474 -0.00000 0.00001 -0.00001 -0.00000 -3.12474 D57 -3.02844 -0.00000 0.00000 -0.00001 -0.00001 -3.02845 D58 0.07242 -0.00000 0.00001 -0.00000 0.00000 0.07243 D59 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D60 -0.05742 0.00000 0.00000 0.00001 0.00001 -0.05741 D61 0.05869 0.00000 -0.00001 0.00002 0.00002 0.05871 D62 -3.13918 0.00000 -0.00000 0.00003 0.00003 -3.13915 D63 -3.10988 -0.00000 0.00000 -0.00001 -0.00000 -3.10988 D64 0.09086 -0.00000 0.00000 -0.00001 -0.00001 0.09085 D65 0.08878 -0.00000 -0.00000 -0.00001 -0.00001 0.08877 D66 -2.99367 -0.00000 -0.00000 -0.00002 -0.00002 -2.99369 D67 -0.03884 0.00000 0.00000 0.00001 0.00001 -0.03883 D68 3.04077 0.00000 0.00000 0.00002 0.00002 3.04079 D69 3.05857 0.00000 -0.00000 0.00001 0.00001 3.05858 D70 -0.04140 0.00000 -0.00001 -0.00000 -0.00001 -0.04141 D71 0.07934 0.00000 -0.00002 0.00001 -0.00001 0.07932 D72 -3.11992 0.00000 -0.00001 0.00001 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00001 0.00001 -0.00001 -3.07001 D74 0.01393 0.00000 -0.00000 0.00001 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 0.00000 0.00497 D76 3.13617 0.00000 -0.00000 0.00000 0.00000 3.13618 D77 -3.12856 0.00000 -0.00000 -0.00001 -0.00001 -3.12857 D78 0.00264 -0.00000 0.00000 -0.00001 -0.00000 0.00264 D79 -3.08222 -0.00000 -0.00003 -0.00005 -0.00008 -3.08230 D80 0.05949 -0.00000 -0.00003 -0.00005 -0.00008 0.05942 D81 0.07032 -0.00000 -0.00003 -0.00006 -0.00009 0.07023 D82 -3.07116 -0.00000 -0.00003 -0.00005 -0.00008 -3.07124 D83 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D84 0.00783 0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13389 -0.00000 -0.00000 -0.00001 -0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D92 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D93 3.13561 0.00000 0.00000 0.00001 0.00001 3.13562 D94 -0.00427 0.00000 0.00000 0.00000 0.00001 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14051 0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.730149D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190067 5.349955 7.722729 2 9 0 -0.346597 7.424180 1.450600 3 9 0 2.945849 10.164482 4.810109 4 8 0 2.716819 5.927487 5.037822 5 1 0 1.769463 5.740049 4.989404 6 7 0 5.184305 6.078361 1.635272 7 7 0 4.918858 8.143380 2.522895 8 7 0 4.749782 7.192640 3.469647 9 7 0 1.877552 7.722022 8.748453 10 7 0 -0.094252 9.155856 15.951746 11 6 0 5.177039 7.424482 1.445397 12 6 0 4.907417 5.971718 2.921910 13 6 0 4.409643 7.546411 4.825083 14 6 0 2.907895 7.320042 5.132560 15 6 0 2.009312 8.103231 4.116330 16 6 0 1.192922 7.401892 3.223058 17 6 0 0.433611 8.113282 2.305144 18 6 0 0.410104 9.510247 2.292743 19 6 0 1.248938 10.190793 3.154060 20 6 0 2.043197 9.495839 4.024245 21 6 0 2.555634 7.840703 6.469940 22 6 0 2.199223 7.118594 7.594457 23 6 0 1.758185 5.498297 9.347320 24 6 0 1.637110 6.842512 9.730224 25 6 0 1.268086 7.316336 11.073644 26 6 0 1.078370 6.427256 12.140662 27 6 0 0.727874 6.896026 13.397107 28 6 0 0.562284 8.272391 13.604335 29 6 0 0.751841 9.170814 12.544448 30 6 0 1.101713 8.691514 11.292709 31 6 0 0.200283 8.759825 14.898992 32 1 0 5.373529 7.889642 0.488764 33 1 0 4.812903 5.059305 3.492456 34 1 0 1.173300 6.319333 3.182852 35 1 0 -0.308340 10.011753 1.644909 36 1 0 2.567420 8.918191 6.597736 37 1 0 1.603887 4.615616 9.953030 38 1 0 1.206961 5.359132 12.003196 39 1 0 0.583259 6.203160 14.218674 40 1 0 0.623641 10.235376 12.707449 41 1 0 1.249653 9.378434 10.467124 42 1 0 4.665344 8.594465 4.965612 43 1 0 4.990916 6.930974 5.516150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076488 0.000000 3 F 5.677520 5.443874 0.000000 4 O 2.796379 4.949017 4.249286 0.000000 5 H 2.792875 4.453890 4.581664 0.966934 0.000000 6 N 6.822989 5.695279 5.637965 4.205782 4.798521 7 N 6.502908 5.421447 3.634414 4.010489 4.666729 8 N 5.294936 5.486642 3.725970 2.862294 3.647189 9 N 2.603166 7.635064 4.755778 4.206364 4.250923 10 N 9.349851 14.606356 11.592912 11.723405 11.632460 11 C 7.254693 5.523639 4.879252 4.604259 5.197007 12 C 5.551437 5.646155 4.999231 3.045942 3.764965 13 C 4.259964 5.833001 2.999535 2.351984 3.203202 14 C 3.332491 4.915221 2.862910 1.408792 1.952665 15 C 4.540850 3.621814 2.367950 2.466491 2.530695 16 C 5.044976 2.347812 3.636397 2.790968 2.492810 17 C 6.330193 1.346786 4.098001 4.178309 3.823871 18 C 7.068313 2.373495 3.632514 5.068783 4.830552 19 C 6.722512 3.619622 2.371222 4.886615 4.842371 20 C 5.557761 4.077565 1.370929 3.770178 3.887470 21 C 2.811929 5.812935 2.882231 2.395274 2.687527 22 C 1.773308 6.657444 4.193743 2.867581 2.978487 23 C 1.687549 8.396269 6.615899 4.435646 4.364631 24 C 2.561937 8.533792 6.079129 4.901191 4.869118 25 C 3.993161 9.758166 7.082280 6.360729 6.305080 26 C 4.681300 10.830596 8.437497 7.306478 7.217365 27 C 6.060273 12.006351 9.451919 8.647058 8.550478 28 C 6.766357 12.217152 9.305901 9.139241 9.060192 29 C 6.317944 11.284093 8.100682 8.410097 8.359688 30 C 5.009519 10.028502 6.898882 7.026522 6.992045 31 C 8.190555 13.525615 10.549728 10.563984 10.477657 32 H 8.301487 5.819074 5.453673 5.621573 6.153519 33 H 4.985877 6.031770 5.593294 2.745081 3.459306 34 H 4.752262 2.555674 4.535975 2.444772 1.988620 35 H 8.056940 2.595140 4.542198 6.111028 5.809506 36 H 3.760360 6.100539 2.211801 3.376383 3.650213 37 H 2.420145 9.164264 7.683776 5.207580 5.092087 38 H 4.391921 10.864402 8.823583 7.149764 7.046615 39 H 6.745894 12.859986 10.478311 9.429534 9.316704 40 H 7.153213 11.643060 8.231990 9.042261 9.004948 41 H 4.964344 9.362949 5.957917 6.598403 6.596473 42 H 4.924991 6.232530 2.333623 3.303745 4.066249 43 H 3.900432 6.727629 3.890548 2.531265 3.474698 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014585 6.941517 6.032889 0.000000 10 N 15.565846 14.369775 13.532246 7.604691 0.000000 11 C 1.359465 1.320786 2.081799 8.019337 15.531205 12 C 1.320408 2.208044 1.347410 6.796488 14.315448 13 C 3.595854 2.432230 1.441547 4.672810 12.111069 14 C 4.353715 3.395911 2.484766 3.781253 11.377077 15 C 4.509582 3.317545 2.959316 4.649650 12.066900 16 C 4.494879 3.862982 3.571532 5.576844 12.913277 17 C 5.211403 4.490630 4.564315 6.614702 13.696546 18 C 5.916342 4.717007 5.058577 6.857648 13.672905 19 C 5.891173 4.249539 4.620002 6.147130 12.909532 20 C 5.220431 3.514630 3.596930 5.048961 12.122275 21 C 5.778389 4.610381 3.773067 2.380231 9.932581 22 C 6.745716 5.845284 4.850247 1.341381 8.902513 23 C 8.458751 7.972397 6.809369 2.306045 7.773526 24 C 8.871007 8.025442 7.000439 1.339859 6.859775 25 C 10.293310 9.334209 8.364107 2.437733 5.388476 26 C 11.284664 10.497422 9.447306 3.717821 4.831632 27 C 12.604330 11.720441 10.715326 4.859426 3.508405 28 C 13.016732 11.907758 11.018752 5.060872 2.592661 29 C 12.174568 10.901888 10.111811 4.216136 3.510809 30 C 10.805656 9.580224 8.761012 2.831092 4.832450 31 C 14.420714 13.259439 12.400965 6.459055 1.162705 32 H 2.151981 2.099713 3.124185 8.970641 16.450037 33 H 2.150708 3.234624 2.134391 6.582694 14.003422 34 H 4.305953 4.218044 3.692714 5.782682 13.141431 35 H 6.755798 5.620077 6.071380 7.776974 14.334014 36 H 6.287986 4.768011 4.186308 2.555840 9.728231 37 H 9.173011 8.867980 7.653233 3.343001 7.712461 38 H 11.127910 10.554919 9.419915 4.077535 5.630215 39 H 13.398776 12.623515 11.570677 5.822839 3.490126 40 H 12.675707 11.249466 10.565050 4.854163 3.493736 41 H 10.216338 8.837375 8.123625 2.468155 5.651257 42 H 4.206098 2.496921 2.051866 4.779416 11.985994 43 H 3.978135 3.230278 2.077207 4.557036 11.819928 11 12 13 14 15 11 C 0.000000 12 C 2.088853 0.000000 13 C 3.467859 2.519822 0.000000 14 C 4.330715 3.271550 1.549526 0.000000 15 C 4.198700 3.790647 2.563976 1.566385 0.000000 16 C 4.362772 3.991687 3.596480 2.567885 1.398679 17 C 4.869673 4.998163 4.741336 3.839999 2.400693 18 C 5.271820 5.756984 5.125008 4.370414 2.804038 19 C 5.099215 5.589182 4.446924 3.861063 2.421166 20 C 4.556528 4.673150 3.168861 2.590397 1.396060 21 C 5.682521 4.648925 2.495899 1.477755 2.430406 22 C 6.838998 5.521081 3.569092 2.569773 3.619799 23 C 8.822650 7.171310 5.628111 4.733370 5.849103 24 C 9.028186 7.603047 5.678276 4.793896 5.765739 25 C 10.392052 9.027929 6.997630 6.163235 7.040798 26 C 11.497054 9.992723 8.115884 7.297789 8.250179 27 C 12.763923 11.316037 9.351899 8.557746 9.446283 28 C 13.032831 11.759569 9.612724 8.841935 9.599205 29 C 12.075636 10.958844 8.695216 7.937884 8.588023 30 C 10.732344 9.589106 7.354172 6.564347 7.257425 31 C 14.406612 13.167427 10.985204 10.236568 10.953059 32 H 1.081725 3.133032 4.455395 5.288538 4.952051 33 H 3.149143 1.080256 2.850301 3.380818 4.185073 34 H 4.502226 3.759330 3.831000 2.794924 2.180044 35 H 6.068209 6.719876 6.200869 5.454648 3.888686 36 H 5.965558 5.260132 2.901355 2.194708 2.670771 37 H 9.645567 7.885999 6.538935 5.679022 6.811380 38 H 11.467096 9.825395 8.158839 7.344656 8.389070 39 H 13.629052 12.098297 10.231573 9.445042 10.377921 40 H 12.468696 11.501578 9.148554 8.431840 8.959545 41 H 10.031642 9.050701 6.721195 5.953512 6.521948 42 H 3.744677 3.333784 1.087909 2.177303 2.831448 43 H 4.104780 2.767169 1.092801 2.153483 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433814 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397808 2.730850 2.380189 1.367856 0.000000 21 C 3.548491 4.682180 4.983940 4.269126 2.997248 22 C 4.494667 5.664241 6.085156 5.482570 4.292092 23 C 6.438151 7.627903 8.226794 7.786869 6.663086 24 C 6.546252 7.628570 7.996154 7.389694 6.305810 25 C 7.851412 8.844098 9.091403 8.425121 7.419236 26 C 8.971438 9.999791 10.340838 9.744348 8.730597 27 C 10.197228 11.162435 11.412364 10.772512 9.815277 28 C 10.436780 11.301044 11.380139 10.647065 9.770775 29 C 9.497997 10.298689 10.263014 9.458691 8.623636 30 C 8.172559 9.030894 9.063555 8.276902 7.373188 31 C 11.796472 12.612592 12.630308 11.878163 11.054328 32 H 5.019136 5.268020 5.524154 5.423223 5.115721 33 H 4.320249 5.469432 6.374546 6.256879 5.257082 34 H 1.083483 2.129733 3.399514 3.872306 3.399243 35 H 3.399369 2.142567 1.089660 2.175938 3.384838 36 H 3.946753 4.860799 4.851547 3.900873 2.689116 37 H 7.295530 8.490782 9.168562 8.799692 7.691558 38 H 9.014649 10.111163 10.590544 10.082356 9.026366 39 H 11.077555 12.066614 12.377182 11.780069 10.812009 40 H 9.914958 10.618256 10.442103 9.573934 8.829501 41 H 7.509089 8.299666 8.218438 7.358045 6.492625 42 H 4.064042 5.021672 5.107832 4.183517 2.928191 43 H 4.461479 5.698898 6.166590 5.496206 4.182506 21 22 23 24 25 21 C 0.000000 22 C 1.383115 0.000000 23 C 3.795011 2.427428 0.000000 24 C 3.531221 2.225689 1.402922 0.000000 25 C 4.809036 3.607057 2.554537 1.471552 0.000000 26 C 6.028037 4.733100 3.021237 2.508952 1.401779 27 C 7.226255 5.990422 4.406355 3.778308 2.422183 28 C 7.420201 6.334781 5.219957 4.267147 2.795817 29 C 6.474759 5.550579 4.972095 3.758264 2.422573 30 C 5.108509 4.166014 3.796331 2.479278 1.402420 31 C 8.800078 7.748911 6.624627 5.697080 4.225772 32 H 6.611913 7.820588 9.862214 10.023067 11.367630 33 H 4.657988 5.281895 6.618418 7.223243 8.668007 34 H 3.876901 4.599304 6.246348 6.584596 7.954093 35 H 6.016372 7.074981 9.163457 8.899504 9.932342 36 H 1.085104 2.089873 4.462147 3.871227 4.928281 37 H 4.841377 3.490300 1.081581 2.238262 2.943201 38 H 6.212409 4.849460 2.716043 2.748062 2.167591 39 H 8.161782 6.879652 5.060372 4.654628 3.405784 40 H 6.955111 6.191888 5.917565 4.626285 3.406673 41 H 4.477463 3.776344 4.070384 2.669090 2.149524 42 H 2.698524 3.894967 6.102229 5.911096 7.105141 43 H 2.769101 3.485414 5.213539 5.386489 6.700277 26 27 28 29 30 26 C 0.000000 27 C 1.386091 0.000000 28 C 2.411059 1.401694 0.000000 29 C 2.792271 2.429457 1.402304 0.000000 30 C 2.417940 2.791420 2.410448 1.385276 0.000000 31 C 3.717566 2.451072 1.429956 2.452959 3.717865 32 H 12.504147 13.754807 13.975434 12.974625 11.645455 33 H 9.518902 10.870287 11.429864 10.739427 9.370690 34 H 8.958963 10.240214 10.620503 9.795307 8.449979 35 H 11.177316 12.202281 12.116568 10.983219 9.839274 36 H 6.256681 7.328337 7.316423 6.222823 4.923662 37 H 2.888588 4.222480 5.271524 5.309544 4.319706 38 H 1.084583 2.129450 3.386198 3.876726 3.408906 39 H 2.147903 1.084412 2.158604 3.411514 3.875819 40 H 3.876829 3.411415 2.159045 1.084572 2.147918 41 H 3.396987 3.875488 3.396748 2.146205 1.084129 42 H 8.309303 9.459306 9.569031 8.549060 7.262302 43 H 7.710118 8.960148 9.318311 8.507856 7.182899 31 32 33 34 35 31 C 0.000000 32 H 15.335395 0.000000 33 H 12.848314 4.165005 0.000000 34 H 12.007110 5.231243 3.863967 0.000000 35 H 13.322790 6.174436 7.359844 4.265499 0.000000 36 H 8.633612 6.800860 5.438379 4.512102 5.830640 37 H 6.603568 10.700550 7.227287 6.994524 10.089588 38 H 4.578619 12.503835 9.247995 8.872518 11.455877 39 H 2.673207 14.639034 11.586633 11.052195 13.168139 40 H 2.675695 13.317664 11.369157 10.312879 11.103981 41 H 4.596228 10.899106 8.944139 7.900920 8.981085 42 H 10.892022 4.586989 3.832665 4.533082 6.145999 43 H 10.692642 5.132255 2.762277 4.515814 7.249814 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613376 2.216651 0.000000 39 H 8.329885 4.664514 2.451476 0.000000 40 H 6.545368 6.334778 4.961249 4.306297 0.000000 41 H 4.113453 4.803562 4.303037 4.959897 2.478972 42 H 2.677669 7.076588 8.482651 10.392348 8.886169 43 H 3.315447 6.043076 7.672729 9.782182 9.039190 41 42 43 41 H 0.000000 42 H 6.522896 0.000000 43 H 6.670776 1.782214 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149089 0.0583524 0.0552123 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4719295476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000088 -0.000050 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1702 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2306 1853. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.78D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000575 0.000000080 -0.000001063 2 9 -0.000001503 -0.000000168 0.000001134 3 9 -0.000000052 0.000000902 -0.000000154 4 8 -0.000000605 0.000000719 0.000000442 5 1 -0.000000230 -0.000000403 -0.000000140 6 7 -0.000003208 0.000000504 -0.000000015 7 7 -0.000000000 0.000000711 0.000000449 8 7 -0.000002735 0.000000936 -0.000000367 9 7 -0.000000267 0.000000235 0.000001972 10 7 0.000001782 0.000000090 0.000000463 11 6 -0.000000594 -0.000001625 -0.000000905 12 6 0.000001612 -0.000000736 -0.000000986 13 6 0.000001112 0.000001064 -0.000001824 14 6 -0.000000151 -0.000003241 0.000000384 15 6 -0.000002087 0.000003048 -0.000002651 16 6 -0.000001034 -0.000001930 0.000000867 17 6 -0.000000792 -0.000000574 0.000000653 18 6 -0.000001670 0.000000244 -0.000000154 19 6 -0.000000716 -0.000000123 -0.000000277 20 6 -0.000001580 -0.000001370 0.000000906 21 6 -0.000000019 0.000001425 0.000002369 22 6 0.000000600 -0.000001258 -0.000002275 23 6 0.000000315 -0.000000627 0.000002171 24 6 0.000001504 0.000000891 -0.000002767 25 6 0.000000854 -0.000000810 0.000000769 26 6 0.000000889 0.000000153 0.000001818 27 6 0.000001898 -0.000001397 -0.000000735 28 6 0.000001042 0.000000984 0.000001122 29 6 0.000001508 -0.000000217 -0.000000805 30 6 0.000000524 0.000001901 0.000001198 31 6 0.000002261 -0.000000064 -0.000000200 32 1 -0.000001677 0.000000204 -0.000000401 33 1 -0.000000374 0.000000031 -0.000001080 34 1 -0.000000256 0.000000017 -0.000000281 35 1 -0.000000785 -0.000000045 0.000000402 36 1 -0.000000031 -0.000000449 -0.000000235 37 1 0.000000921 0.000000411 0.000000254 38 1 0.000001278 0.000000256 0.000000326 39 1 0.000001767 0.000000089 0.000000388 40 1 0.000001136 0.000000196 0.000000219 41 1 0.000000678 -0.000000156 0.000000372 42 1 -0.000001227 -0.000000106 -0.000000430 43 1 -0.000000666 0.000000206 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002547 RMS 0.000000462 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= -5.38D-10 DEPred=-4.73D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.20D-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 0 ITU= -1 1 0 Eigenvalues --- 0.00057 0.00295 0.00315 0.00630 0.01136 Eigenvalues --- 0.01198 0.01508 0.01539 0.01715 0.01785 Eigenvalues --- 0.01808 0.01861 0.01994 0.02025 0.02063 Eigenvalues --- 0.02064 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02171 0.02187 0.02199 0.02206 0.02241 Eigenvalues --- 0.02294 0.02326 0.02382 0.02476 0.02516 Eigenvalues --- 0.02521 0.03625 0.04113 0.04609 0.04967 Eigenvalues --- 0.05523 0.06204 0.06526 0.07132 0.07231 Eigenvalues --- 0.07698 0.08384 0.09525 0.11719 0.12720 Eigenvalues --- 0.15082 0.15757 0.15891 0.15937 0.15983 Eigenvalues --- 0.16001 0.16005 0.16008 0.16019 0.16125 Eigenvalues --- 0.16277 0.16659 0.19068 0.20874 0.22043 Eigenvalues --- 0.22535 0.22973 0.23279 0.23673 0.23850 Eigenvalues --- 0.23912 0.24071 0.24315 0.24889 0.25026 Eigenvalues --- 0.25058 0.25113 0.25484 0.25846 0.26535 Eigenvalues --- 0.27580 0.27983 0.31999 0.32746 0.34255 Eigenvalues --- 0.34492 0.34704 0.34957 0.35184 0.35314 Eigenvalues --- 0.35357 0.35376 0.35448 0.35527 0.35744 Eigenvalues --- 0.35839 0.35891 0.36577 0.37077 0.39531 Eigenvalues --- 0.40141 0.40965 0.41312 0.41796 0.42368 Eigenvalues --- 0.43239 0.44203 0.44654 0.45427 0.46308 Eigenvalues --- 0.46474 0.46567 0.46729 0.47657 0.48817 Eigenvalues --- 0.49294 0.51082 0.51494 0.52085 0.52657 Eigenvalues --- 0.53770 0.54322 0.55236 0.56707 0.57090 Eigenvalues --- 0.60443 0.65814 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.81641407D-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= 5.71168808D-04 Quartic linear search produced a step of 0.09096. Iteration 1 RMS(Cart)= 0.00003378 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 3.35107 0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00001 2.66223 R7 2.56902 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53197 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92818 0.00000 0.00000 0.00001 0.00001 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96004 0.00000 0.00000 0.00001 0.00001 2.96005 R22 2.79255 0.00000 -0.00000 0.00000 0.00000 2.79255 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78083 0.00000 -0.00000 0.00000 0.00000 2.78083 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04955 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00001 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A18 1.92079 -0.00000 -0.00000 -0.00001 -0.00001 1.92079 A19 1.88363 -0.00000 0.00000 0.00000 0.00000 1.88363 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 0.00000 1.95282 A23 1.95714 -0.00000 0.00000 -0.00000 0.00000 1.95714 A24 1.93285 -0.00000 -0.00000 -0.00001 -0.00001 1.93284 A25 1.93814 -0.00000 -0.00000 -0.00001 -0.00001 1.93813 A26 1.84859 0.00000 0.00000 0.00001 0.00001 1.84860 A27 2.09263 -0.00000 -0.00000 -0.00001 -0.00001 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 -0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 -0.00000 -0.00000 -0.00000 2.06514 A34 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00001 2.06750 A38 2.14631 -0.00000 -0.00000 -0.00000 -0.00000 2.14631 A39 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00001 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13492 -0.00000 -0.00000 -0.00000 -0.00001 2.13491 A43 2.23100 -0.00000 -0.00000 -0.00000 -0.00000 2.23100 A44 2.04188 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12514 -0.00000 -0.00000 -0.00000 -0.00000 2.12514 A49 1.94880 -0.00000 -0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99706 0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 -0.00000 0.00000 -0.00000 2.09738 A54 2.18870 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 -0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 0.00000 -0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A67 2.08912 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 -0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 -0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00001 -0.00001 3.08229 D3 0.00070 0.00000 -0.00000 0.00000 0.00000 0.00070 D4 3.13495 0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88548 0.00000 0.00000 0.00000 0.00000 -2.88548 D6 -0.78543 -0.00000 -0.00000 -0.00001 -0.00001 -0.78544 D7 1.28885 0.00000 0.00000 0.00001 0.00001 1.28886 D8 0.00240 -0.00000 0.00000 -0.00001 -0.00001 0.00239 D9 3.13665 -0.00000 0.00000 -0.00001 -0.00001 3.13664 D10 -0.00467 0.00000 -0.00000 0.00003 0.00002 -0.00465 D11 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00373 0.00000 -0.00000 0.00002 0.00002 -0.00371 D13 -3.11355 0.00000 0.00000 0.00001 0.00002 -3.11353 D14 0.00081 -0.00000 -0.00000 -0.00001 -0.00001 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00001 -0.00001 -3.13359 D16 0.00558 -0.00000 0.00000 -0.00003 -0.00003 0.00556 D17 -3.13719 -0.00000 0.00000 -0.00001 -0.00001 -3.13720 D18 3.11202 -0.00000 0.00000 -0.00002 -0.00002 3.11200 D19 -0.03075 0.00000 -0.00000 0.00000 -0.00000 -0.03075 D20 1.78339 0.00000 0.00000 0.00001 0.00001 1.78340 D21 -0.33299 0.00000 0.00000 0.00002 0.00002 -0.33297 D22 -2.40971 0.00000 0.00000 0.00001 0.00001 -2.40970 D23 -1.31960 -0.00000 0.00000 0.00000 0.00001 -1.31959 D24 2.84721 0.00000 0.00000 0.00001 0.00001 2.84722 D25 0.77049 -0.00000 0.00000 0.00000 0.00001 0.77049 D26 0.01015 0.00000 -0.00000 0.00000 0.00000 0.01015 D27 -3.08060 0.00000 -0.00000 0.00001 0.00001 -3.08059 D28 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D30 1.13928 -0.00000 0.00000 0.00001 0.00001 1.13929 D31 -0.97390 -0.00000 0.00000 0.00001 0.00001 -0.97388 D32 -3.02263 -0.00000 0.00000 0.00001 0.00001 -3.02262 D33 -3.05224 0.00000 -0.00000 0.00001 0.00001 -3.05223 D34 1.11778 0.00000 0.00000 0.00001 0.00001 1.11779 D35 -0.93096 -0.00000 0.00000 0.00001 0.00001 -0.93095 D36 -0.96497 0.00000 0.00000 0.00001 0.00001 -0.96496 D37 -3.07814 0.00000 0.00000 0.00001 0.00001 -3.07813 D38 1.15630 -0.00000 0.00000 0.00001 0.00001 1.15631 D39 -0.04514 0.00000 -0.00000 -0.00001 -0.00001 -0.04515 D40 -3.13022 0.00000 -0.00000 -0.00001 -0.00001 -3.13023 D41 1.99767 0.00000 -0.00000 -0.00001 -0.00001 1.99766 D42 -1.08741 0.00000 -0.00000 -0.00001 -0.00001 -1.08742 D43 -2.18261 -0.00000 -0.00000 -0.00002 -0.00002 -2.18263 D44 1.01550 -0.00000 -0.00000 -0.00002 -0.00002 1.01547 D45 0.10745 -0.00000 0.00000 0.00001 0.00001 0.10746 D46 -3.02628 -0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94156 -0.00000 0.00000 0.00001 0.00001 -1.94155 D48 1.20790 -0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24217 0.00000 0.00000 0.00002 0.00002 2.24219 D50 -0.89156 0.00000 0.00000 0.00001 0.00001 -0.89155 D51 -3.10956 0.00000 -0.00000 0.00000 0.00000 -3.10956 D52 -0.03022 -0.00000 -0.00000 -0.00001 -0.00001 -0.03023 D53 -0.02243 0.00000 -0.00000 0.00000 0.00000 -0.02243 D54 3.05691 -0.00000 -0.00000 -0.00001 -0.00001 3.05690 D55 0.05756 0.00000 -0.00000 -0.00000 -0.00000 0.05756 D56 -3.12474 -0.00000 -0.00000 -0.00002 -0.00002 -3.12476 D57 -3.02845 0.00000 -0.00000 0.00000 -0.00000 -3.02845 D58 0.07243 -0.00000 0.00000 -0.00002 -0.00002 0.07241 D59 3.14045 0.00000 -0.00000 0.00001 0.00001 3.14046 D60 -0.05741 0.00000 0.00000 0.00001 0.00001 -0.05740 D61 0.05871 0.00000 0.00000 0.00002 0.00002 0.05873 D62 -3.13915 0.00000 0.00000 0.00002 0.00003 -3.13913 D63 -3.10988 -0.00000 -0.00000 -0.00001 -0.00001 -3.10989 D64 0.09085 -0.00000 -0.00000 -0.00001 -0.00002 0.09083 D65 0.08877 -0.00000 -0.00000 -0.00002 -0.00002 0.08875 D66 -2.99369 -0.00000 -0.00000 -0.00002 -0.00002 -2.99371 D67 -0.03883 -0.00000 0.00000 0.00000 0.00000 -0.03882 D68 3.04079 0.00000 0.00000 0.00001 0.00001 3.04080 D69 3.05858 -0.00000 0.00000 -0.00000 -0.00000 3.05858 D70 -0.04141 0.00000 -0.00000 0.00001 0.00001 -0.04139 D71 0.07932 0.00000 -0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 -0.00001 -0.00001 -3.11993 D73 -3.07001 0.00000 -0.00000 0.00000 0.00000 -3.07000 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 -0.00000 -0.00000 -3.12857 D78 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00264 D79 -3.08230 -0.00000 -0.00001 -0.00001 -0.00002 -3.08232 D80 0.05942 -0.00000 -0.00001 -0.00001 -0.00002 0.05940 D81 0.07023 -0.00000 -0.00001 -0.00001 -0.00002 0.07021 D82 -3.07124 -0.00000 -0.00001 -0.00001 -0.00002 -3.07126 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13562 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.737544D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190053 5.349951 7.722738 2 9 0 -0.346544 7.424161 1.450531 3 9 0 2.945804 10.164487 4.810119 4 8 0 2.716787 5.927486 5.037828 5 1 0 1.769430 5.740048 4.989400 6 7 0 5.184277 6.078389 1.635276 7 7 0 4.918867 8.143400 2.522926 8 7 0 4.749769 7.192651 3.469664 9 7 0 1.877535 7.722018 8.748460 10 7 0 -0.094217 9.155858 15.951767 11 6 0 5.177033 7.424510 1.445417 12 6 0 4.907404 5.971734 2.921916 13 6 0 4.409619 7.546410 4.825100 14 6 0 2.907866 7.320038 5.132565 15 6 0 2.009299 8.103229 4.116314 16 6 0 1.192937 7.401882 3.223023 17 6 0 0.433645 8.113268 2.305089 18 6 0 0.410143 9.510232 2.292673 19 6 0 1.248947 10.190781 3.154016 20 6 0 2.043178 9.495836 4.024235 21 6 0 2.555604 7.840700 6.469945 22 6 0 2.199201 7.118588 7.594462 23 6 0 1.758187 5.498293 9.347335 24 6 0 1.637106 6.842510 9.730233 25 6 0 1.268090 7.316335 11.073657 26 6 0 1.078368 6.427254 12.140674 27 6 0 0.727881 6.896024 13.397121 28 6 0 0.562306 8.272391 13.604353 29 6 0 0.751868 9.170814 12.544467 30 6 0 1.101731 8.691514 11.292726 31 6 0 0.200313 8.759825 14.899012 32 1 0 5.373525 7.889680 0.488790 33 1 0 4.812881 5.059312 3.492447 34 1 0 1.173329 6.319323 3.182809 35 1 0 -0.308271 10.011739 1.644807 36 1 0 2.567386 8.918187 6.597743 37 1 0 1.603902 4.615613 9.953051 38 1 0 1.206947 5.359129 12.003204 39 1 0 0.583263 6.203157 14.218687 40 1 0 0.623677 10.235377 12.707471 41 1 0 1.249675 9.378434 10.467142 42 1 0 4.665312 8.594463 4.965641 43 1 0 4.990888 6.930967 5.516165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076528 0.000000 3 F 5.677523 5.443875 0.000000 4 O 2.796379 4.949014 4.249292 0.000000 5 H 2.792890 4.453895 4.581665 0.966935 0.000000 6 N 6.822990 5.695192 5.637960 4.205786 4.798521 7 N 6.502909 5.421428 3.634422 4.010507 4.666749 8 N 5.294934 5.486611 3.725979 2.862306 3.647200 9 N 2.603166 7.635117 4.755774 4.206362 4.250932 10 N 9.349852 14.606447 11.592902 11.723404 11.632473 11 C 7.254695 5.523579 4.879250 4.604270 5.197016 12 C 5.551441 5.646104 4.999237 3.045955 3.764976 13 C 4.259954 5.832988 2.999551 2.351988 3.203206 14 C 3.332490 4.915222 2.862919 1.408789 1.952664 15 C 4.540870 3.621813 2.367951 2.466493 2.530699 16 C 5.045007 2.347813 3.636401 2.790965 2.492815 17 C 6.330230 1.346786 4.098002 4.178306 3.823875 18 C 7.068354 2.373494 3.632515 5.068783 4.830557 19 C 6.722539 3.619619 2.371222 4.886613 4.842371 20 C 5.557775 4.077568 1.370928 3.770178 3.887470 21 C 2.811930 5.812959 2.882232 2.395273 2.687531 22 C 1.773306 6.657483 4.193743 2.867577 2.978493 23 C 1.687552 8.396332 6.615900 4.435648 4.364650 24 C 2.561937 8.533854 6.079124 4.901189 4.869131 25 C 3.993162 9.758239 7.082274 6.360728 6.305094 26 C 4.681302 10.830668 8.437492 7.306477 7.217378 27 C 6.060273 12.006429 9.451911 8.647057 8.550490 28 C 6.766358 12.217237 9.305892 9.139240 9.060205 29 C 6.317946 11.284180 8.100671 8.410096 8.359702 30 C 5.009521 10.028584 6.898872 7.026522 6.992059 31 C 8.190556 13.525705 10.549718 10.563983 10.477671 32 H 8.301489 5.819007 5.453665 5.621584 6.153528 33 H 4.985886 6.031716 5.593304 2.745094 3.459316 34 H 4.752301 2.555674 4.535978 2.444769 1.988635 35 H 8.056992 2.595143 4.542196 6.111030 5.809516 36 H 3.760360 6.100565 2.211801 3.376382 3.650215 37 H 2.420149 9.164334 7.683778 5.207585 5.092110 38 H 4.391921 10.864465 8.823580 7.149763 7.046626 39 H 6.745894 12.860062 10.478305 9.429533 9.316716 40 H 7.153215 11.643151 8.231978 9.042260 9.004963 41 H 4.964347 9.363032 5.957905 6.598402 6.596488 42 H 4.924972 6.232520 2.333638 3.303745 4.066249 43 H 3.900417 6.727614 3.890568 2.531267 3.474702 6 7 8 9 10 6 N 0.000000 7 N 2.263324 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014577 6.941509 6.032881 0.000000 10 N 15.565835 14.369755 13.532231 7.604691 0.000000 11 C 1.359464 1.320786 2.081799 8.019329 15.531188 12 C 1.320408 2.208044 1.347411 6.796486 14.315442 13 C 3.595853 2.432229 1.441546 4.672798 12.111052 14 C 4.353708 3.395920 2.484769 3.781252 11.377076 15 C 4.509547 3.317543 2.959305 4.649673 12.066928 16 C 4.494816 3.862971 3.571507 5.576883 12.913331 17 C 5.211323 4.490609 4.564284 6.614751 13.696622 18 C 5.916256 4.716973 5.058541 6.857706 13.672995 19 C 5.891109 4.249512 4.619975 6.147171 12.909593 20 C 5.220399 3.514626 3.596921 5.048978 12.122296 21 C 5.778382 4.610380 3.773065 2.380229 9.932579 22 C 6.745709 5.845280 4.850241 1.341383 8.902515 23 C 8.458751 7.972394 6.809364 2.306046 7.773525 24 C 8.871000 8.025432 7.000429 1.339858 6.859777 25 C 10.293302 9.334196 8.364096 2.437733 5.388476 26 C 11.284661 10.497413 9.447298 3.717822 4.831631 27 C 12.604324 11.720428 10.715315 4.859426 3.508405 28 C 13.016722 11.907741 11.018739 5.060872 2.592661 29 C 12.174555 10.901869 10.111794 4.216136 3.510809 30 C 10.805644 9.580206 8.760997 2.831092 4.832450 31 C 14.420703 13.259421 12.400951 6.459056 1.162705 32 H 2.151981 2.099713 3.124185 8.970630 16.450017 33 H 2.150706 3.234626 2.134394 6.582700 14.003427 34 H 4.305881 4.218027 3.692683 5.782727 13.141495 35 H 6.755695 5.620031 6.071336 7.777046 14.334136 36 H 6.287977 4.768008 4.186305 2.555837 9.728226 37 H 9.173014 8.867978 7.653229 3.343002 7.712459 38 H 11.127912 10.554913 9.419910 4.077535 5.630215 39 H 13.398774 12.623504 11.570669 5.822839 3.490126 40 H 12.675690 11.249444 10.565032 4.854163 3.493735 41 H 10.216322 8.837355 8.123608 2.468155 5.651256 42 H 4.206101 2.496920 2.051867 4.779391 11.985960 43 H 3.978138 3.230273 2.077206 4.557023 11.819908 11 12 13 14 15 11 C 0.000000 12 C 2.088853 0.000000 13 C 3.467858 2.519822 0.000000 14 C 4.330715 3.271551 1.549529 0.000000 15 C 4.198677 3.790630 2.563974 1.566390 0.000000 16 C 4.362730 3.991648 3.596468 2.567885 1.398680 17 C 4.869615 4.998116 4.741324 3.840000 2.400692 18 C 5.271748 5.756933 5.124997 4.370419 2.804037 19 C 5.099159 5.589144 4.446916 3.861067 2.421162 20 C 4.556505 4.673135 3.168862 2.590401 1.396059 21 C 5.682516 4.648926 2.495896 1.477756 2.430422 22 C 6.838993 5.521080 3.569082 2.569771 3.619819 23 C 8.822649 7.171313 5.628098 4.733371 5.849131 24 C 9.028177 7.603045 5.678260 4.793894 5.765763 25 C 10.392042 9.027926 6.997614 6.163234 7.040825 26 C 11.497047 9.992723 8.115871 7.297788 8.250205 27 C 12.763913 11.316035 9.351884 8.557745 9.446309 28 C 13.032817 11.759564 9.612707 8.841935 9.599233 29 C 12.075618 10.958835 8.695197 7.937883 8.588051 30 C 10.732328 9.589098 7.354153 6.564347 7.257454 31 C 14.406596 13.167421 10.985187 10.236567 10.953087 32 H 1.081725 3.133032 4.455394 5.288536 4.952026 33 H 3.149142 1.080256 2.850306 3.380822 4.185059 34 H 4.502178 3.759281 3.830983 2.794923 2.180045 35 H 6.068119 6.719815 6.200854 5.454654 3.888687 36 H 5.965550 5.260131 2.901355 2.194711 2.670788 37 H 9.645569 7.886003 6.538922 5.679024 6.811410 38 H 11.467094 9.825399 8.158828 7.344656 8.389093 39 H 13.629044 12.098297 10.231559 9.445042 10.377947 40 H 12.468676 11.501568 9.148534 8.431840 8.959575 41 H 10.031623 9.050692 6.721175 5.953511 6.521977 42 H 3.744679 3.333786 1.087909 2.177301 2.831444 43 H 4.104780 2.767169 1.092801 2.153487 3.496234 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433815 1.397217 0.000000 19 C 2.790315 2.387772 1.381539 0.000000 20 C 2.397810 2.730852 2.380193 1.367857 0.000000 21 C 3.548511 4.682204 4.983968 4.269147 2.997258 22 C 4.494697 5.664277 6.085199 5.482601 4.292106 23 C 6.438196 7.627958 8.226855 7.786911 6.663105 24 C 6.546295 7.628625 7.996217 7.389738 6.305827 25 C 7.851460 8.844161 9.091476 8.425172 7.419255 26 C 8.971484 9.999852 10.340909 9.744396 8.730615 27 C 10.197276 11.162501 11.412441 10.772564 9.815296 28 C 10.436833 11.301116 11.380224 10.647123 9.770796 29 C 9.498051 10.298763 10.263101 9.458752 8.623658 30 C 8.172612 9.030965 9.063638 8.276960 7.373210 31 C 11.796526 12.612667 12.630396 11.878223 11.054349 32 H 5.019093 5.267955 5.524070 5.423158 5.115693 33 H 4.320211 5.469385 6.374500 6.256847 5.257071 34 H 1.083483 2.129733 3.399514 3.872304 3.399245 35 H 3.399373 2.142569 1.089659 2.175936 3.384841 36 H 3.946775 4.860825 4.851581 3.900901 2.689129 37 H 7.295578 8.490843 9.168628 8.799736 7.691580 38 H 9.014689 10.111217 10.590607 10.082398 9.026382 39 H 11.077602 12.066678 12.377258 11.780120 10.812028 40 H 9.915015 10.618334 10.442196 9.573999 8.829524 41 H 7.509144 8.299738 8.218523 7.358105 6.492648 42 H 4.064032 5.021662 5.107823 4.183511 2.928191 43 H 4.461468 5.698886 6.166582 5.496203 4.182511 21 22 23 24 25 21 C 0.000000 22 C 1.383115 0.000000 23 C 3.795013 2.427430 0.000000 24 C 3.531218 2.225689 1.402923 0.000000 25 C 4.809034 3.607059 2.554537 1.471554 0.000000 26 C 6.028036 4.733102 3.021236 2.508954 1.401779 27 C 7.226254 5.990423 4.406353 3.778309 2.422183 28 C 7.420199 6.334783 5.219957 4.267148 2.795817 29 C 6.474757 5.550581 4.972096 3.758265 2.422573 30 C 5.108507 4.166017 3.796333 2.479279 1.402421 31 C 8.800076 7.748914 6.624627 5.697082 4.225772 32 H 6.611906 7.820581 9.862212 10.023057 11.367618 33 H 4.657996 5.281900 6.618428 7.223249 8.668013 34 H 3.876924 4.599339 6.246402 6.584647 7.954150 35 H 6.016406 7.075035 9.163535 8.899585 9.932438 36 H 1.085103 2.089872 4.462145 3.871221 4.928276 37 H 4.841379 3.490302 1.081581 2.238262 2.943200 38 H 6.212409 4.849461 2.716039 2.748063 2.167591 39 H 8.161781 6.879653 5.060370 4.654629 3.405784 40 H 6.955109 6.191891 5.917566 4.626287 3.406673 41 H 4.477461 3.776347 4.070387 2.669091 2.149524 42 H 2.698510 3.894947 6.102204 5.911067 7.105110 43 H 2.769101 3.485403 5.213519 5.386469 6.700258 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401694 0.000000 29 C 2.792270 2.429457 1.402303 0.000000 30 C 2.417941 2.791420 2.410449 1.385275 0.000000 31 C 3.717566 2.451073 1.429956 2.452959 3.717865 32 H 12.504138 13.754794 13.975417 12.974604 11.645437 33 H 9.518912 10.870295 11.429869 10.739429 9.370693 34 H 8.959019 10.240273 10.620565 9.795370 8.450040 35 H 11.177411 12.202384 12.116681 10.983334 9.839382 36 H 6.256677 7.328333 7.316418 6.222817 4.923656 37 H 2.888585 4.222476 5.271522 5.309543 4.319707 38 H 1.084584 2.129449 3.386198 3.876726 3.408906 39 H 2.147903 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411415 2.159045 1.084573 2.147918 41 H 3.396987 3.875488 3.396748 2.146205 1.084129 42 H 8.309276 9.459276 9.568998 8.549025 7.262267 43 H 7.710101 8.960129 9.318291 8.507833 7.182877 31 32 33 34 35 31 C 0.000000 32 H 15.335376 0.000000 33 H 12.848319 4.165004 0.000000 34 H 12.007174 5.231195 3.863915 0.000000 35 H 13.322908 6.174327 7.359790 4.265504 0.000000 36 H 8.633607 6.800849 5.438385 4.512124 5.830680 37 H 6.603566 10.700552 7.227297 6.994583 10.089672 38 H 4.578619 12.503831 9.248007 8.872569 11.455961 39 H 2.673208 14.639025 11.586643 11.052252 13.168241 40 H 2.675694 13.317639 11.369158 10.312943 11.104102 41 H 4.596228 10.899084 8.944139 7.900981 8.981195 42 H 10.891988 4.586990 3.832672 4.533067 6.145985 43 H 10.692621 5.132255 2.762284 4.515796 7.249803 36 37 38 39 40 36 H 0.000000 37 H 5.540626 0.000000 38 H 6.613373 2.216645 0.000000 39 H 8.329881 4.664510 2.451475 0.000000 40 H 6.545362 6.334778 4.961249 4.306298 0.000000 41 H 4.113446 4.803564 4.303037 4.959897 2.478972 42 H 2.677657 7.076562 8.482627 10.392321 8.886132 43 H 3.315451 6.043053 7.672715 9.782165 9.039167 41 42 43 41 H 0.000000 42 H 6.522859 0.000000 43 H 6.670753 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149117 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4713914735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000011 -0.000008 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3338 229. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000446 -0.000000408 -0.000000078 2 9 -0.000001267 -0.000000337 0.000000880 3 9 -0.000000022 0.000000626 0.000000519 4 8 -0.000001628 -0.000000756 0.000000015 5 1 0.000000839 -0.000000145 0.000000030 6 7 -0.000000565 -0.000000209 0.000000272 7 7 -0.000002174 0.000000438 -0.000000646 8 7 0.000000168 0.000000405 -0.000000036 9 7 0.000000147 0.000000056 0.000000500 10 7 0.000001742 0.000000300 0.000000983 11 6 -0.000000797 -0.000000309 -0.000000484 12 6 -0.000002146 -0.000000617 -0.000001980 13 6 0.000000380 0.000000496 -0.000001078 14 6 0.000000391 -0.000000252 -0.000000091 15 6 -0.000001486 0.000001063 -0.000000855 16 6 -0.000000736 -0.000000521 0.000000574 17 6 -0.000001099 -0.000001103 -0.000000046 18 6 -0.000001729 0.000000598 0.000000515 19 6 -0.000000251 0.000000171 0.000000628 20 6 -0.000001705 -0.000001183 -0.000001291 21 6 -0.000000205 0.000000298 0.000001027 22 6 0.000000308 -0.000000000 -0.000000784 23 6 0.000000410 0.000000130 0.000000782 24 6 0.000001256 0.000000015 -0.000001029 25 6 0.000000786 -0.000000426 0.000000656 26 6 0.000001255 -0.000000229 0.000000592 27 6 0.000001541 -0.000000732 0.000000435 28 6 0.000001211 0.000000550 0.000001022 29 6 0.000001312 0.000000422 -0.000000295 30 6 0.000000752 0.000000888 0.000000667 31 6 0.000002243 -0.000000377 -0.000000823 32 1 -0.000001547 0.000000092 -0.000000419 33 1 -0.000000533 0.000000279 -0.000000601 34 1 -0.000000498 0.000000020 0.000000402 35 1 -0.000001062 -0.000000415 0.000000406 36 1 -0.000000091 -0.000000128 -0.000000354 37 1 0.000000921 0.000000356 0.000000038 38 1 0.000001243 0.000000423 0.000000432 39 1 0.000001778 0.000000188 0.000000205 40 1 0.000001197 -0.000000027 0.000000175 41 1 0.000000679 -0.000000063 0.000000317 42 1 -0.000000690 -0.000000067 -0.000000572 43 1 -0.000000775 0.000000488 -0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001162 RMS 0.000000280 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= -1.71D-10 DEPred=-1.74D-10 R= 9.81D-01 Trust test= 9.81D-01 RLast= 1.16D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00054 0.00275 0.00363 0.00640 0.01105 Eigenvalues --- 0.01212 0.01514 0.01537 0.01711 0.01787 Eigenvalues --- 0.01805 0.01839 0.01864 0.02014 0.02063 Eigenvalues --- 0.02064 0.02120 0.02127 0.02132 0.02165 Eigenvalues --- 0.02169 0.02173 0.02200 0.02206 0.02220 Eigenvalues --- 0.02295 0.02337 0.02401 0.02474 0.02502 Eigenvalues --- 0.02530 0.03751 0.04466 0.04743 0.05512 Eigenvalues --- 0.05581 0.06292 0.06523 0.07073 0.07291 Eigenvalues --- 0.07706 0.08383 0.09415 0.11748 0.12823 Eigenvalues --- 0.15176 0.15739 0.15805 0.15931 0.15983 Eigenvalues --- 0.16002 0.16005 0.16008 0.16039 0.16109 Eigenvalues --- 0.16228 0.16618 0.19099 0.20592 0.22043 Eigenvalues --- 0.22598 0.22965 0.23149 0.23682 0.23879 Eigenvalues --- 0.23921 0.24100 0.24308 0.24843 0.25021 Eigenvalues --- 0.25060 0.25142 0.25432 0.25841 0.26521 Eigenvalues --- 0.27316 0.28076 0.31882 0.32786 0.34205 Eigenvalues --- 0.34404 0.34680 0.34959 0.35183 0.35319 Eigenvalues --- 0.35356 0.35387 0.35447 0.35527 0.35729 Eigenvalues --- 0.35834 0.35895 0.36474 0.36675 0.39520 Eigenvalues --- 0.39830 0.41072 0.41347 0.41791 0.42367 Eigenvalues --- 0.43278 0.44393 0.44814 0.45408 0.46270 Eigenvalues --- 0.46502 0.46548 0.46620 0.47534 0.48689 Eigenvalues --- 0.49105 0.50862 0.51480 0.51966 0.52202 Eigenvalues --- 0.53551 0.54088 0.54893 0.56515 0.58007 Eigenvalues --- 0.59812 0.65444 1.26812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.50430725D-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= 5.37640243D-04 Quartic linear search produced a step of -0.09987. Iteration 1 RMS(Cart)= 0.00006041 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 3.35106 0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 0.00000 -0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00001 0.00000 2.96005 R22 2.79255 0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78083 0.00000 -0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04955 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.95995 -0.00000 -0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 -0.00000 0.00000 0.00000 1.87803 A17 1.90804 0.00000 0.00000 0.00000 0.00000 1.90804 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88363 -0.00000 -0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 -0.00000 0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 0.00000 1.95282 A23 1.95714 -0.00000 -0.00000 0.00000 0.00000 1.95714 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 -0.00000 0.00000 0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 -0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 -0.00000 0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 -0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 -0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 -0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 0.00000 -0.00000 0.00000 2.13491 A43 2.23100 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 -0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A46 1.96622 -0.00000 -0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 -0.00000 0.00000 0.00000 2.19058 A48 2.12514 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 -0.00000 0.00000 0.00000 2.23546 A52 1.99707 0.00000 -0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12307 0.00000 -0.00000 0.00000 0.00000 2.12308 A56 2.08069 -0.00000 -0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 -0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 -0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 -0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 -0.00000 -0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 -0.00000 0.00001 0.00001 3.13497 D5 -2.88548 0.00000 -0.00000 0.00000 0.00000 -2.88547 D6 -0.78544 -0.00000 0.00000 -0.00000 -0.00000 -0.78544 D7 1.28886 0.00000 -0.00000 0.00001 0.00000 1.28886 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00465 -0.00000 -0.00000 -0.00001 -0.00001 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00371 -0.00000 -0.00000 -0.00001 -0.00001 -0.00372 D13 -3.11353 -0.00000 -0.00000 -0.00001 -0.00001 -3.11354 D14 0.00080 0.00000 0.00000 0.00001 0.00001 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00556 0.00000 0.00000 0.00001 0.00001 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11200 0.00000 0.00000 0.00001 0.00001 3.11201 D19 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03076 D20 1.78340 0.00000 -0.00000 0.00001 0.00001 1.78341 D21 -0.33297 0.00000 -0.00000 0.00001 0.00001 -0.33296 D22 -2.40970 -0.00000 -0.00000 0.00001 0.00001 -2.40969 D23 -1.31959 0.00000 -0.00000 0.00001 0.00001 -1.31958 D24 2.84722 0.00000 -0.00000 0.00002 0.00001 2.84723 D25 0.77049 -0.00000 -0.00000 0.00001 0.00001 0.77050 D26 0.01015 0.00000 -0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 0.00000 -0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 -0.00000 -0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13929 -0.00000 -0.00000 -0.00003 -0.00003 1.13925 D31 -0.97388 -0.00000 -0.00000 -0.00003 -0.00003 -0.97391 D32 -3.02262 -0.00000 -0.00000 -0.00003 -0.00003 -3.02266 D33 -3.05223 0.00000 -0.00000 -0.00003 -0.00003 -3.05226 D34 1.11779 -0.00000 -0.00000 -0.00003 -0.00003 1.11776 D35 -0.93095 -0.00000 -0.00000 -0.00003 -0.00003 -0.93098 D36 -0.96496 -0.00000 -0.00000 -0.00003 -0.00003 -0.96499 D37 -3.07813 -0.00000 -0.00000 -0.00003 -0.00003 -3.07816 D38 1.15631 -0.00000 -0.00000 -0.00003 -0.00003 1.15628 D39 -0.04515 0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13023 0.00000 0.00000 0.00000 0.00000 -3.13023 D41 1.99766 0.00000 0.00000 0.00000 0.00000 1.99766 D42 -1.08742 0.00000 0.00000 0.00000 0.00000 -1.08742 D43 -2.18263 0.00000 0.00000 -0.00000 0.00000 -2.18263 D44 1.01547 0.00000 0.00000 -0.00000 0.00000 1.01548 D45 0.10746 -0.00000 -0.00000 0.00000 0.00000 0.10746 D46 -3.02628 -0.00000 -0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 -0.00000 -0.00000 0.00000 0.00000 -1.94155 D48 1.20790 -0.00000 -0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 -0.00000 0.00001 0.00000 2.24219 D50 -0.89155 0.00000 -0.00000 0.00001 0.00001 -0.89154 D51 -3.10956 -0.00000 -0.00000 0.00000 0.00000 -3.10956 D52 -0.03023 0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02243 -0.00000 -0.00000 0.00000 0.00000 -0.02243 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05756 -0.00000 0.00000 -0.00001 -0.00001 0.05755 D56 -3.12476 -0.00000 0.00000 -0.00001 -0.00001 -3.12477 D57 -3.02845 -0.00000 0.00000 -0.00001 -0.00001 -3.02846 D58 0.07241 0.00000 0.00000 -0.00001 -0.00001 0.07240 D59 3.14046 0.00000 -0.00000 0.00001 0.00001 3.14046 D60 -0.05740 0.00000 -0.00000 0.00001 0.00001 -0.05739 D61 0.05873 0.00000 -0.00000 0.00001 0.00001 0.05874 D62 -3.13913 0.00000 -0.00000 0.00002 0.00001 -3.13912 D63 -3.10989 -0.00000 0.00000 -0.00001 -0.00001 -3.10990 D64 0.09083 -0.00000 0.00000 -0.00001 -0.00001 0.09082 D65 0.08875 0.00000 0.00000 -0.00001 -0.00001 0.08874 D66 -2.99371 -0.00000 0.00000 -0.00002 -0.00001 -2.99373 D67 -0.03882 -0.00000 -0.00000 0.00000 -0.00000 -0.03882 D68 3.04080 0.00000 -0.00000 0.00001 0.00001 3.04080 D69 3.05858 0.00000 0.00000 0.00001 0.00001 3.05859 D70 -0.04139 0.00000 -0.00000 0.00001 0.00001 -0.04138 D71 0.07932 0.00000 0.00000 0.00000 0.00000 0.07933 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00001 -0.00001 -3.12858 D78 0.00264 -0.00000 0.00000 -0.00001 -0.00001 0.00263 D79 -3.08232 -0.00000 0.00000 -0.00010 -0.00010 -3.08242 D80 0.05940 -0.00000 0.00000 -0.00010 -0.00010 0.05930 D81 0.07021 -0.00000 0.00000 -0.00011 -0.00011 0.07010 D82 -3.07126 -0.00000 0.00000 -0.00011 -0.00010 -3.07136 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00001 -0.00001 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13390 0.00000 0.00000 -0.00001 -0.00001 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 -0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 0.00001 0.00001 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00001 0.00001 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D97 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.142370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190096 5.349960 7.722739 2 9 0 -0.346556 7.424126 1.450530 3 9 0 2.945750 10.164512 4.810115 4 8 0 2.716804 5.927505 5.037824 5 1 0 1.769451 5.740050 4.989395 6 7 0 5.184306 6.078361 1.635315 7 7 0 4.918856 8.143393 2.522906 8 7 0 4.749768 7.192667 3.469669 9 7 0 1.877530 7.722022 8.748459 10 7 0 -0.094221 9.155841 15.951769 11 6 0 5.177045 7.424477 1.445421 12 6 0 4.907418 5.971736 2.921954 13 6 0 4.409608 7.546458 4.825093 14 6 0 2.907859 7.320060 5.132562 15 6 0 2.009279 8.103238 4.116308 16 6 0 1.192928 7.401874 3.223020 17 6 0 0.433628 8.113247 2.305082 18 6 0 0.410113 9.510211 2.292655 19 6 0 1.248907 10.190775 3.153997 20 6 0 2.043139 9.495844 4.024225 21 6 0 2.555593 7.840718 6.469944 22 6 0 2.199207 7.118597 7.594460 23 6 0 1.758231 5.498295 9.347338 24 6 0 1.637121 6.842510 9.730233 25 6 0 1.268099 7.316330 11.073658 26 6 0 1.078278 6.427239 12.140649 27 6 0 0.727788 6.896006 13.397096 28 6 0 0.562309 8.272381 13.604355 29 6 0 0.751969 9.170814 12.544495 30 6 0 1.101833 8.691517 11.292754 31 6 0 0.200314 8.759812 14.899014 32 1 0 5.373540 7.889625 0.488784 33 1 0 4.812904 5.059328 3.492507 34 1 0 1.173341 6.319315 3.182808 35 1 0 -0.308298 10.011706 1.644777 36 1 0 2.567355 8.918204 6.597741 37 1 0 1.603975 4.615613 9.953056 38 1 0 1.206773 5.359107 12.003158 39 1 0 0.583091 6.203131 14.218641 40 1 0 0.623853 10.235383 12.707520 41 1 0 1.249852 9.378445 10.467190 42 1 0 4.665275 8.594521 4.965606 43 1 0 4.990887 6.931047 5.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076536 0.000000 3 F 5.677526 5.443877 0.000000 4 O 2.796381 4.949013 4.249294 0.000000 5 H 2.792898 4.453893 4.581669 0.966935 0.000000 6 N 6.822945 5.695232 5.638007 4.205757 4.798494 7 N 6.502896 5.421429 3.634473 4.010487 4.666730 8 N 5.294912 5.486621 3.726009 2.862287 3.647184 9 N 2.603167 7.635120 4.755777 4.206362 4.250936 10 N 9.349854 14.606451 11.592899 11.723404 11.632478 11 C 7.254668 5.523603 4.879307 4.604245 5.196994 12 C 5.551394 5.646128 4.999267 3.045924 3.764947 13 C 4.259951 5.832987 2.999552 2.351988 3.203207 14 C 3.332491 4.915221 2.862921 1.408789 1.952665 15 C 4.540878 3.621812 2.367952 2.466495 2.530703 16 C 5.045014 2.347813 3.636402 2.790964 2.492814 17 C 6.330239 1.346786 4.098004 4.178306 3.823875 18 C 7.068369 2.373494 3.632515 5.068783 4.830561 19 C 6.722554 3.619620 2.371222 4.886615 4.842376 20 C 5.557783 4.077568 1.370929 3.770179 3.887473 21 C 2.811931 5.812962 2.882235 2.395274 2.687535 22 C 1.773306 6.657486 4.193746 2.867576 2.978497 23 C 1.687552 8.396340 6.615904 4.435650 4.364658 24 C 2.561937 8.533858 6.079126 4.901189 4.869135 25 C 3.993163 9.758244 7.082276 6.360729 6.305099 26 C 4.681304 10.830631 8.437500 7.306479 7.217367 27 C 6.060275 12.006397 9.451917 8.647058 8.550481 28 C 6.766361 12.217242 9.305891 9.139242 9.060211 29 C 6.317948 11.284224 8.100664 8.410097 8.359721 30 C 5.009524 10.028633 6.898866 7.026524 6.992082 31 C 8.190558 13.525710 10.549715 10.563983 10.477676 32 H 8.301465 5.819032 5.453731 5.621559 6.153505 33 H 4.985825 6.031746 5.593323 2.745063 3.459286 34 H 4.752306 2.555676 4.535979 2.444766 1.988631 35 H 8.057014 2.595143 4.542195 6.111032 5.809523 36 H 3.760361 6.100567 2.211803 3.376382 3.650218 37 H 2.420149 9.164347 7.683781 5.207586 5.092119 38 H 4.391925 10.864396 8.823596 7.149766 7.046602 39 H 6.745896 12.860005 10.478314 9.429533 9.316699 40 H 7.153217 11.643224 8.231965 9.042261 9.004991 41 H 4.964349 9.363121 5.957892 6.598405 6.596525 42 H 4.924984 6.232498 2.333628 3.303745 4.066247 43 H 3.900407 6.727622 3.890554 2.531278 3.474711 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352342 0.000000 9 N 8.014562 6.941522 6.032876 0.000000 10 N 15.565814 14.369772 13.532225 7.604690 0.000000 11 C 1.359463 1.320787 2.081798 8.019333 15.531194 12 C 1.320407 2.208045 1.347412 6.796461 14.315411 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353707 3.395922 2.484768 3.781252 11.377074 15 C 4.509573 3.317556 2.959318 4.649678 12.066931 16 C 4.494841 3.862971 3.571514 5.576886 12.913334 17 C 5.211362 4.490615 4.564295 6.614757 13.696630 18 C 5.916301 4.716987 5.058555 6.857721 13.673014 19 C 5.891156 4.249538 4.619993 6.147188 12.909611 20 C 5.220442 3.514659 3.596943 5.048986 12.122302 21 C 5.778379 4.610394 3.773066 2.380229 9.932576 22 C 6.745689 5.845285 4.850232 1.341384 8.902516 23 C 8.458709 7.972387 6.809345 2.306046 7.773527 24 C 8.870972 8.025437 7.000418 1.339857 6.859778 25 C 10.293278 9.334207 8.364088 2.437733 5.388476 26 C 11.284646 10.497438 9.447308 3.717825 4.831630 27 C 12.604308 11.720454 10.715323 4.859427 3.508405 28 C 13.016700 11.907756 11.018732 5.060872 2.592660 29 C 12.174526 10.901870 10.111772 4.216133 3.510809 30 C 10.805614 9.580205 8.760973 2.831089 4.832449 31 C 14.420682 13.259436 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970642 16.450034 33 H 2.150704 3.234627 2.134396 6.582658 14.003374 34 H 4.305884 4.218010 3.692677 5.782728 13.141497 35 H 6.755738 5.620039 6.071346 7.777069 14.334167 36 H 6.287990 4.768036 4.186316 2.555837 9.728222 37 H 9.172961 8.867964 7.653204 3.343002 7.712463 38 H 11.127905 10.554951 9.419936 4.077542 5.630213 39 H 13.398763 12.623537 11.570686 5.822842 3.490126 40 H 12.675657 11.249437 10.564998 4.854158 3.493736 41 H 10.216286 8.837341 8.123567 2.468148 5.651255 42 H 4.206102 2.496919 2.051868 4.779409 11.985977 43 H 3.978137 3.230270 2.077205 4.557003 11.819881 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519822 0.000000 14 C 4.330718 3.271544 1.549530 0.000000 15 C 4.198702 3.790645 2.563973 1.566392 0.000000 16 C 4.362746 3.991662 3.596467 2.567885 1.398679 17 C 4.869643 4.998139 4.741320 3.840000 2.400690 18 C 5.271787 5.756959 5.124991 4.370419 2.804036 19 C 5.099207 5.589172 4.446910 3.861068 2.421161 20 C 4.556552 4.673161 3.168860 2.590403 1.396058 21 C 5.682526 4.648915 2.495896 1.477757 2.430427 22 C 6.838989 5.521052 3.569080 2.569770 3.619825 23 C 8.822628 7.171268 5.628096 4.733372 5.849139 24 C 9.028171 7.603010 5.678259 4.793893 5.765769 25 C 10.392041 9.027894 6.997614 6.163234 7.040831 26 C 11.497056 9.992705 8.115897 7.297794 8.250200 27 C 12.763922 11.316015 9.351905 8.557749 9.446304 28 C 13.032820 11.759534 9.612706 8.841934 9.599238 29 C 12.075613 10.958793 8.695172 7.937878 8.588066 30 C 10.732321 9.589055 7.354126 6.564343 7.257472 31 C 14.406601 13.167390 10.985184 10.236566 10.953090 32 H 1.081724 3.133031 4.455391 5.288540 4.952051 33 H 3.149141 1.080256 2.850307 3.380811 4.185072 34 H 4.502171 3.759280 3.830980 2.794921 2.180045 35 H 6.068154 6.719839 6.200846 5.454655 3.888686 36 H 5.965577 5.260131 2.901356 2.194712 2.670792 37 H 9.645538 7.885950 6.538917 5.679024 6.811419 38 H 11.467111 9.825394 8.158877 7.344667 8.389081 39 H 13.629059 12.098285 10.231593 9.445047 10.377936 40 H 12.468666 11.501518 9.148492 8.431832 8.959597 41 H 10.031608 9.050638 6.721123 5.953503 6.522008 42 H 3.744679 3.333789 1.087909 2.177300 2.831428 43 H 4.104776 2.767172 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387773 1.381540 0.000000 20 C 2.397811 2.730852 2.380192 1.367857 0.000000 21 C 3.548514 4.682209 4.983978 4.269157 2.997264 22 C 4.494701 5.664284 6.085212 5.482615 4.292114 23 C 6.438203 7.627969 8.226873 7.786929 6.663115 24 C 6.546298 7.628632 7.996233 7.389755 6.305835 25 C 7.851464 8.844170 9.091494 8.425191 7.419264 26 C 8.971465 9.999829 10.340897 9.744396 8.730615 27 C 10.197259 11.162481 11.412432 10.772565 9.815295 28 C 10.436838 11.301125 11.380243 10.647142 9.770804 29 C 9.498078 10.298804 10.263151 9.458791 8.623675 30 C 8.172643 9.031010 9.063692 8.277003 7.373229 31 C 11.796530 12.612676 12.630415 11.878242 11.054356 32 H 5.019109 5.267986 5.524116 5.423214 5.115746 33 H 4.320228 5.469411 6.374526 6.256870 5.257090 34 H 1.083483 2.129734 3.399516 3.872305 3.399245 35 H 3.399375 2.142570 1.089659 2.175936 3.384840 36 H 3.946777 4.860830 4.851590 3.900912 2.689136 37 H 7.295588 8.490857 9.168650 8.799757 7.691590 38 H 9.014651 10.111168 10.590572 10.082383 9.026377 39 H 11.077571 12.066638 12.377231 11.780109 10.812022 40 H 9.915057 10.618397 10.442268 9.574053 8.829547 41 H 7.509199 8.299816 8.218610 7.358171 6.492679 42 H 4.064014 5.021638 5.107795 4.183483 2.928170 43 H 4.461472 5.698888 6.166577 5.496193 4.182502 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795013 2.427431 0.000000 24 C 3.531217 2.225689 1.402923 0.000000 25 C 4.809034 3.607060 2.554538 1.471555 0.000000 26 C 6.028041 4.733107 3.021235 2.508957 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795818 29 C 6.474750 5.550580 4.972099 3.758266 2.422573 30 C 5.108500 4.166016 3.796337 2.479280 1.402422 31 C 8.800073 7.748914 6.624629 5.697083 4.225772 32 H 6.611921 7.820582 9.862195 10.023057 11.367624 33 H 4.657973 5.281858 6.618365 7.223196 8.667961 34 H 3.876925 4.599340 6.246407 6.584649 7.954152 35 H 6.016419 7.075054 9.163562 8.899610 9.932466 36 H 1.085103 2.089873 4.462146 3.871221 4.928276 37 H 4.841379 3.490302 1.081581 2.238263 2.943202 38 H 6.212420 4.849469 2.716038 2.748067 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955098 6.191888 5.917570 4.626287 3.406673 41 H 4.477448 3.776343 4.070391 2.669091 2.149524 42 H 2.698520 3.894960 6.102220 5.911085 7.105130 43 H 2.769084 3.485385 5.213504 5.386450 6.700238 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791420 2.410448 1.385275 0.000000 31 C 3.717565 2.451073 1.429955 2.452958 3.717864 32 H 12.504152 13.754811 13.975430 12.974611 11.645440 33 H 9.518875 10.870255 11.429818 10.739367 9.370630 34 H 8.958996 10.240252 10.620568 9.795396 8.450070 35 H 11.177403 12.202380 12.116712 10.983402 9.839453 36 H 6.256684 7.328337 7.316416 6.222807 4.923646 37 H 2.888583 4.222476 5.271527 5.309550 4.319715 38 H 1.084583 2.129447 3.386197 3.876725 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159045 1.084573 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309327 9.459322 9.569017 8.549013 7.262253 43 H 7.710121 8.960140 9.318267 8.507774 7.182815 31 32 33 34 35 31 C 0.000000 32 H 15.335391 0.000000 33 H 12.848267 4.165003 0.000000 34 H 12.007176 5.231187 3.863923 0.000000 35 H 13.322939 6.174369 7.359814 4.265506 0.000000 36 H 8.633603 6.800883 5.438373 4.512124 5.830693 37 H 6.603571 10.700525 7.227226 6.994591 10.089703 38 H 4.578617 12.503851 9.247985 8.872525 11.455924 39 H 2.673208 14.639045 11.586611 11.052217 13.168215 40 H 2.675694 13.317643 11.369088 10.312985 11.104198 41 H 4.596227 10.899082 8.944066 7.901035 8.981304 42 H 10.892006 4.586988 3.832676 4.533050 6.145954 43 H 10.692595 5.132249 2.762291 4.515804 7.249797 36 37 38 39 40 36 H 0.000000 37 H 5.540626 0.000000 38 H 6.613388 2.216635 0.000000 39 H 8.329889 4.664508 2.451473 0.000000 40 H 6.545346 6.334787 4.961248 4.306298 0.000000 41 H 4.113426 4.803572 4.303037 4.959897 2.478971 42 H 2.677668 7.076576 8.482705 10.392383 8.886099 43 H 3.315431 6.043037 7.672772 9.782198 9.039083 41 42 43 41 H 0.000000 42 H 6.522812 0.000000 43 H 6.670654 1.782217 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149100 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4703511498 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000071 -0.000039 0.000020 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2019 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3204 998. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000000229 0.000000248 2 9 -0.000001148 -0.000000351 0.000000646 3 9 -0.000000295 0.000000255 0.000000327 4 8 -0.000001327 -0.000000613 0.000000403 5 1 0.000000522 -0.000000026 0.000000173 6 7 -0.000001208 -0.000000130 -0.000000623 7 7 -0.000000771 -0.000000160 -0.000000727 8 7 -0.000001312 0.000000199 -0.000000160 9 7 0.000000507 0.000000036 -0.000000237 10 7 0.000001903 0.000000251 0.000000819 11 6 -0.000001219 0.000000386 -0.000000909 12 6 -0.000000499 -0.000000080 -0.000000943 13 6 -0.000000424 -0.000000206 -0.000000441 14 6 -0.000000172 0.000000632 -0.000000071 15 6 -0.000000830 -0.000000083 0.000000031 16 6 -0.000000757 0.000000171 0.000000205 17 6 -0.000001248 -0.000000727 -0.000000076 18 6 -0.000001420 0.000000010 0.000000514 19 6 -0.000000527 0.000000160 0.000000630 20 6 -0.000001242 -0.000000630 -0.000001199 21 6 -0.000000175 -0.000000476 -0.000000110 22 6 0.000000174 0.000000430 -0.000000023 23 6 0.000000560 0.000000269 -0.000000106 24 6 0.000000777 -0.000000126 0.000000181 25 6 0.000000912 0.000000006 0.000000431 26 6 0.000001380 -0.000000164 0.000000009 27 6 0.000001451 0.000000039 0.000000762 28 6 0.000001467 0.000000118 0.000000564 29 6 0.000001137 0.000000402 0.000000208 30 6 0.000000909 0.000000074 0.000000214 31 6 0.000001855 -0.000000173 -0.000000250 32 1 -0.000001517 0.000000014 -0.000000677 33 1 -0.000000630 0.000000312 -0.000000441 34 1 -0.000000785 -0.000000068 0.000000492 35 1 -0.000001355 -0.000000453 0.000000454 36 1 -0.000000122 0.000000042 -0.000000285 37 1 0.000000902 0.000000075 0.000000118 38 1 0.000001296 0.000000246 0.000000363 39 1 0.000001776 0.000000174 0.000000268 40 1 0.000001179 -0.000000043 0.000000221 41 1 0.000000670 0.000000028 0.000000185 42 1 -0.000000464 0.000000019 -0.000000602 43 1 -0.000000294 0.000000391 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000836 RMS 0.000000162 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= -8.46D-11 DEPred=-6.14D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 2.33D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00310 0.00362 0.00622 0.01085 Eigenvalues --- 0.01201 0.01498 0.01523 0.01714 0.01787 Eigenvalues --- 0.01809 0.01824 0.01858 0.02016 0.02063 Eigenvalues --- 0.02064 0.02127 0.02132 0.02137 0.02161 Eigenvalues --- 0.02169 0.02174 0.02200 0.02206 0.02228 Eigenvalues --- 0.02293 0.02347 0.02396 0.02475 0.02503 Eigenvalues --- 0.02531 0.03694 0.04606 0.04734 0.05534 Eigenvalues --- 0.05632 0.06239 0.06527 0.07120 0.07340 Eigenvalues --- 0.07718 0.08381 0.09357 0.11759 0.12788 Eigenvalues --- 0.15170 0.15683 0.15795 0.15940 0.15983 Eigenvalues --- 0.16002 0.16005 0.16010 0.16026 0.16115 Eigenvalues --- 0.16234 0.16581 0.18986 0.20652 0.22047 Eigenvalues --- 0.22600 0.22975 0.23153 0.23690 0.23865 Eigenvalues --- 0.23938 0.24110 0.24301 0.24775 0.24996 Eigenvalues --- 0.25067 0.25126 0.25390 0.25833 0.26334 Eigenvalues --- 0.27246 0.28025 0.31852 0.32788 0.34239 Eigenvalues --- 0.34357 0.34675 0.34959 0.35183 0.35318 Eigenvalues --- 0.35358 0.35401 0.35447 0.35529 0.35699 Eigenvalues --- 0.35808 0.35895 0.36232 0.36641 0.39683 Eigenvalues --- 0.39701 0.40903 0.41203 0.41748 0.42366 Eigenvalues --- 0.43283 0.44337 0.44571 0.45375 0.45743 Eigenvalues --- 0.46420 0.46461 0.46633 0.47044 0.48539 Eigenvalues --- 0.49147 0.50847 0.51489 0.51825 0.52130 Eigenvalues --- 0.53621 0.54059 0.54827 0.56372 0.57456 Eigenvalues --- 0.59753 0.65591 1.26653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.88645869D-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: 0.30067 0.69933 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004992 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 3.35106 0.00000 -0.00000 0.00000 0.00000 3.35107 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 0.00000 2.63817 R25 2.62202 0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 -0.00000 0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 0.00000 -0.00000 2.64898 R37 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 0.00000 2.61933 R39 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04955 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14172 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.90804 0.00000 -0.00000 0.00000 0.00000 1.90804 A18 1.92079 0.00000 0.00000 -0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 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2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 -0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 0.00000 2.23099 A44 2.04189 0.00000 -0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 0.00000 1.96622 A47 2.19058 -0.00000 -0.00000 0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 -0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 -0.00000 -0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 -0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 0.00000 -0.00000 0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 -0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 -0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 0.00000 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0.00070 D4 3.13497 -0.00000 -0.00001 -0.00000 -0.00001 3.13496 D5 -2.88547 0.00000 -0.00000 0.00001 0.00000 -2.88547 D6 -0.78544 -0.00000 0.00000 0.00001 0.00001 -0.78543 D7 1.28886 0.00000 -0.00000 0.00000 0.00000 1.28887 D8 0.00239 -0.00000 -0.00000 0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 -0.00000 0.00000 0.00000 3.13665 D10 -0.00466 0.00000 0.00001 -0.00001 0.00000 -0.00466 D11 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D12 -0.00372 0.00000 0.00001 -0.00001 -0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 -0.00001 -0.00000 -3.11354 D14 0.00080 -0.00000 -0.00000 0.00000 0.00000 0.00080 D15 -3.13359 -0.00000 -0.00000 0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 -0.00001 0.00001 -0.00000 0.00557 D17 -3.13720 -0.00000 -0.00000 0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 -0.00001 0.00001 0.00000 3.11201 D19 -0.03076 0.00000 0.00000 0.00000 0.00000 -0.03076 D20 1.78341 -0.00000 -0.00001 0.00000 -0.00000 1.78341 D21 -0.33296 0.00000 -0.00001 0.00000 -0.00000 -0.33297 D22 -2.40969 0.00000 -0.00000 0.00000 -0.00000 -2.40969 D23 -1.31958 -0.00000 -0.00001 0.00000 -0.00001 -1.31958 D24 2.84723 -0.00000 -0.00001 0.00000 -0.00001 2.84723 D25 0.77050 0.00000 -0.00001 0.00000 -0.00001 0.77050 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 -0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13925 0.00000 0.00002 -0.00002 0.00000 1.13926 D31 -0.97391 0.00000 0.00002 -0.00002 0.00000 -0.97391 D32 -3.02266 0.00000 0.00002 -0.00002 0.00000 -3.02265 D33 -3.05226 0.00000 0.00002 -0.00002 0.00000 -3.05226 D34 1.11776 -0.00000 0.00002 -0.00002 0.00000 1.11776 D35 -0.93098 -0.00000 0.00002 -0.00002 0.00000 -0.93098 D36 -0.96499 0.00000 0.00002 -0.00002 0.00000 -0.96499 D37 -3.07816 -0.00000 0.00002 -0.00002 -0.00000 -3.07816 D38 1.15628 -0.00000 0.00002 -0.00002 0.00000 1.15629 D39 -0.04515 -0.00000 -0.00000 0.00001 0.00001 -0.04514 D40 -3.13023 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0.00000 0.00001 -0.00001 0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00001 0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00001 0.00001 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00001 0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 0.00001 -0.00001 0.00000 0.09082 D65 0.08874 0.00000 0.00001 -0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00001 -0.00001 0.00000 -2.99373 D67 -0.03882 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 -0.00000 0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 0.00001 0.00000 3.05859 D70 -0.04138 -0.00000 -0.00001 0.00001 -0.00000 -0.04138 D71 0.07933 0.00000 -0.00000 0.00000 0.00000 0.07933 D72 -3.11993 -0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 -0.00000 -0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 0.00000 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-0.00001 -0.00426 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.250031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190069 5.349960 7.722731 2 9 0 -0.346575 7.424165 1.450553 3 9 0 2.945797 10.164504 4.810111 4 8 0 2.716798 5.927501 5.037823 5 1 0 1.769444 5.740054 4.989391 6 7 0 5.184300 6.078344 1.635308 7 7 0 4.918863 8.143376 2.522905 8 7 0 4.749770 7.192648 3.469666 9 7 0 1.877532 7.722024 8.748456 10 7 0 -0.094225 9.155835 15.951767 11 6 0 5.177048 7.424461 1.445418 12 6 0 4.907412 5.971717 2.921946 13 6 0 4.409616 7.546438 4.825092 14 6 0 2.907866 7.320055 5.132561 15 6 0 2.009290 8.103244 4.116312 16 6 0 1.192921 7.401892 3.223031 17 6 0 0.433626 8.113274 2.305098 18 6 0 0.410130 9.510240 2.292672 19 6 0 1.248942 10.190794 3.154005 20 6 0 2.043170 9.495849 4.024226 21 6 0 2.555603 7.840715 6.469943 22 6 0 2.199203 7.118598 7.594457 23 6 0 1.758203 5.498298 9.347330 24 6 0 1.637112 6.842514 9.730228 25 6 0 1.268093 7.316333 11.073654 26 6 0 1.078360 6.427247 12.140665 27 6 0 0.727870 6.896011 13.397113 28 6 0 0.562304 8.272379 13.604352 29 6 0 0.751878 9.170807 12.544472 30 6 0 1.101743 8.691513 11.292731 31 6 0 0.200309 8.759808 14.899011 32 1 0 5.373544 7.889611 0.488782 33 1 0 4.812893 5.059309 3.492498 34 1 0 1.173315 6.319333 3.182823 35 1 0 -0.308280 10.011744 1.644800 36 1 0 2.567380 8.918202 6.597740 37 1 0 1.603927 4.615618 9.953045 38 1 0 1.206930 5.359122 12.003190 39 1 0 0.583242 6.203141 14.218674 40 1 0 0.623695 10.235370 12.707482 41 1 0 1.249696 9.378436 10.467151 42 1 0 4.665296 8.594497 4.965608 43 1 0 4.990888 6.931019 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076518 0.000000 3 F 5.677527 5.443877 0.000000 4 O 2.796378 4.949016 4.249293 0.000000 5 H 2.792892 4.453890 4.581671 0.966934 0.000000 6 N 6.822953 5.695256 5.637994 4.205762 4.798495 7 N 6.502898 5.421443 3.634455 4.010487 4.666728 8 N 5.294916 5.486633 3.725996 2.862288 3.647182 9 N 2.603167 7.635101 4.755782 4.206361 4.250936 10 N 9.349851 14.606422 11.592914 11.723402 11.632476 11 C 7.254672 5.523625 4.879291 4.604248 5.196993 12 C 5.551403 5.646147 4.999256 3.045929 3.764949 13 C 4.259955 5.832993 2.999544 2.351987 3.203205 14 C 3.332490 4.915222 2.862919 1.408790 1.952666 15 C 4.540871 3.621812 2.367952 2.466497 2.530703 16 C 5.045000 2.347812 3.636402 2.790967 2.492812 17 C 6.330225 1.346786 4.098004 4.178309 3.823874 18 C 7.068356 2.373495 3.632515 5.068786 4.830562 19 C 6.722548 3.619621 2.371222 4.886618 4.842380 20 C 5.557780 4.077567 1.370930 3.770181 3.887476 21 C 2.811931 5.812953 2.882237 2.395274 2.687537 22 C 1.773307 6.657470 4.193748 2.867576 2.978497 23 C 1.687552 8.396317 6.615906 4.435647 4.364653 24 C 2.561937 8.533836 6.079131 4.901187 4.869134 25 C 3.993162 9.758220 7.082284 6.360728 6.305098 26 C 4.681302 10.830641 8.437502 7.306476 7.217378 27 C 6.060273 12.006401 9.451923 8.647056 8.550491 28 C 6.766359 12.217215 9.305904 9.139240 9.060210 29 C 6.317947 11.284166 8.100682 8.410096 8.359710 30 C 5.009523 10.028572 6.898883 7.026523 6.992068 31 C 8.190555 13.525681 10.549729 10.563981 10.477674 32 H 8.301468 5.819055 5.453713 5.621562 6.153505 33 H 4.985835 6.031765 5.593315 2.745069 3.459290 34 H 4.752288 2.555676 4.535978 2.444769 1.988623 35 H 8.056998 2.595142 4.542196 6.111034 5.809523 36 H 3.760362 6.100559 2.211806 3.376382 3.650221 37 H 2.420149 9.164320 7.683783 5.207584 5.092113 38 H 4.391922 10.864434 8.823590 7.149762 7.046624 39 H 6.745894 12.860030 10.478316 9.429531 9.316715 40 H 7.153216 11.643142 8.231989 9.042261 9.004973 41 H 4.964349 9.363028 5.957916 6.598405 6.596500 42 H 4.924987 6.232506 2.333619 3.303745 4.066248 43 H 3.900414 6.727628 3.890546 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014566 6.941521 6.032878 0.000000 10 N 15.565821 14.369776 13.532230 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531199 12 C 1.320407 2.208045 1.347412 6.796467 14.315419 13 C 3.595852 2.432227 1.441545 4.672801 12.111055 14 C 4.353708 3.395919 2.484766 3.781252 11.377076 15 C 4.509578 3.317555 2.959319 4.649671 12.066926 16 C 4.494858 3.862980 3.571524 5.576872 12.913318 17 C 5.211379 4.490624 4.564304 6.614742 13.696610 18 C 5.916311 4.716990 5.058559 6.857706 13.672998 19 C 5.891156 4.249533 4.619991 6.147181 12.909607 20 C 5.220437 3.514649 3.596937 5.048984 12.122306 21 C 5.778382 4.610391 3.773066 2.380229 9.932579 22 C 6.745694 5.845285 4.850235 1.341384 8.902516 23 C 8.458716 7.972388 6.809349 2.306046 7.773523 24 C 8.870977 8.025437 7.000420 1.339857 6.859776 25 C 10.293283 9.334208 8.364091 2.437734 5.388475 26 C 11.284636 10.497422 9.447292 3.717823 4.831630 27 C 12.604301 11.720441 10.715311 4.859427 3.508404 28 C 13.016706 11.907758 11.018737 5.060873 2.592660 29 C 12.174545 10.901889 10.111793 4.216136 3.510808 30 C 10.805634 9.580224 8.760996 2.831093 4.832448 31 C 14.420687 13.259440 12.400949 6.459056 1.162705 32 H 2.151981 2.099712 3.124183 8.970641 16.450038 33 H 2.150705 3.234626 2.134395 6.582666 14.003383 34 H 4.305912 4.218027 3.692693 5.782710 13.141474 35 H 6.755750 5.620044 6.071351 7.777051 14.334145 36 H 6.287988 4.768029 4.186312 2.555839 9.728229 37 H 9.172971 8.867968 7.653210 3.343001 7.712455 38 H 11.127881 10.554919 9.419903 4.077537 5.630213 39 H 13.398746 12.623515 11.570664 5.822841 3.490125 40 H 12.675686 11.249467 10.565032 4.854163 3.493736 41 H 10.216319 8.837376 8.123607 2.468155 5.651255 42 H 4.206101 2.496919 2.051868 4.779411 11.985985 43 H 3.978137 3.230271 2.077206 4.557008 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330717 3.271546 1.549529 0.000000 15 C 4.198704 3.790650 2.563975 1.566392 0.000000 16 C 4.362761 3.991678 3.596473 2.567885 1.398679 17 C 4.869658 4.998152 4.741326 3.840001 2.400690 18 C 5.271794 5.756967 5.124993 4.370419 2.804035 19 C 5.099204 5.589173 4.446910 3.861069 2.421163 20 C 4.556544 4.673158 3.168857 2.590402 1.396058 21 C 5.682525 4.648918 2.495897 1.477757 2.430423 22 C 6.838990 5.521058 3.569083 2.569770 3.619818 23 C 8.822631 7.171276 5.628100 4.733371 5.849131 24 C 9.028172 7.603016 5.678261 4.793893 5.765762 25 C 10.392043 9.027900 6.997618 6.163235 7.040824 26 C 11.497043 9.992694 8.115878 7.297789 8.250202 27 C 12.763912 11.316007 9.351891 8.557746 9.446306 28 C 13.032824 11.759540 9.612711 8.841935 9.599232 29 C 12.075631 10.958816 8.695197 7.937884 8.588053 30 C 10.732339 9.589079 7.354154 6.564348 7.257457 31 C 14.406604 13.167397 10.985189 10.236567 10.953085 32 H 1.081724 3.133031 4.455391 5.288539 4.952053 33 H 3.149141 1.080256 2.850307 3.380815 4.185077 34 H 4.502195 3.759304 3.830989 2.794922 2.180044 35 H 6.068163 6.719848 6.200849 5.454655 3.888686 36 H 5.965572 5.260131 2.901353 2.194710 2.670787 37 H 9.645544 7.885960 6.538922 5.679024 6.811410 38 H 11.467084 9.825367 8.158839 7.344657 8.389090 39 H 13.629040 12.098267 10.231567 9.445042 10.377943 40 H 12.468694 11.501551 9.148532 8.431840 8.959578 41 H 10.031639 9.050676 6.721172 5.953513 6.521982 42 H 3.744678 3.333789 1.087909 2.177300 2.831431 43 H 4.104777 2.767172 1.092800 2.153483 3.496234 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397219 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380190 1.367856 0.000000 21 C 3.548507 4.682201 4.983970 4.269154 2.997263 22 C 4.494688 5.664270 6.085200 5.482608 4.292111 23 C 6.438187 7.627951 8.226857 7.786921 6.663112 24 C 6.546283 7.628615 7.996218 7.389748 6.305833 25 C 7.851449 8.844152 9.091479 8.425185 7.419264 26 C 8.971469 9.999838 10.340907 9.744406 8.730622 27 C 10.197261 11.162486 11.412439 10.772575 9.815303 28 C 10.436821 11.301106 11.380227 10.647137 9.770806 29 C 9.498044 10.298759 10.263109 9.458769 8.623670 30 C 8.172606 9.030962 9.063647 8.276978 7.373222 31 C 11.796513 12.612656 12.630399 11.878238 11.054359 32 H 5.019123 5.268000 5.524123 5.423209 5.115736 33 H 4.320243 5.469424 6.374534 6.256873 5.257089 34 H 1.083483 2.129734 3.399516 3.872307 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946770 4.860822 4.851582 3.900908 2.689135 37 H 7.295570 8.490836 9.168631 8.799747 7.691586 38 H 9.014671 10.111199 10.590602 10.082406 9.026388 39 H 11.077584 12.066660 12.377253 11.780129 10.812034 40 H 9.915010 10.618334 10.442208 9.574019 8.829538 41 H 7.509143 8.299742 8.218538 7.358127 6.492663 42 H 4.064021 5.021645 5.107798 4.183484 2.928170 43 H 4.461477 5.698892 6.166578 5.496193 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795013 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474757 5.550582 4.972096 3.758265 2.422573 30 C 5.108507 4.166018 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225771 32 H 6.611919 7.820583 9.862197 10.023057 11.367625 33 H 4.657978 5.281866 6.618375 7.223204 8.667969 34 H 3.876916 4.599324 6.246386 6.584629 7.954132 35 H 6.016410 7.075039 9.163542 8.899591 9.932446 36 H 1.085103 2.089874 4.462147 3.871222 4.928280 37 H 4.841378 3.490302 1.081581 2.238261 2.943197 38 H 6.212411 4.849463 2.716039 2.748066 2.167591 39 H 8.161782 6.879654 5.060369 4.654630 3.405784 40 H 6.955109 6.191892 5.917566 4.626287 3.406673 41 H 4.477461 3.776348 4.070387 2.669091 2.149524 42 H 2.698521 3.894963 6.102223 5.911087 7.105133 43 H 2.769086 3.485391 5.213511 5.386456 6.700244 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504140 13.754800 13.975432 12.974626 11.645456 33 H 9.518865 10.870248 11.429826 10.739390 9.370655 34 H 8.958996 10.240249 10.620545 9.795355 8.450027 35 H 11.177414 12.202387 12.116690 10.983349 9.839397 36 H 6.256682 7.328337 7.316422 6.222819 4.923659 37 H 2.888581 4.222472 5.271520 5.309542 4.319707 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309304 9.459305 9.569023 8.549044 7.262286 43 H 7.710095 8.960120 9.318274 8.507810 7.182855 31 32 33 34 35 31 C 0.000000 32 H 15.335394 0.000000 33 H 12.848275 4.165003 0.000000 34 H 12.007153 5.231210 3.863946 0.000000 35 H 13.322917 6.174379 7.359824 4.265505 0.000000 36 H 8.633610 6.800877 5.438374 4.512116 5.830683 37 H 6.603562 10.700529 7.227240 6.994568 10.089680 38 H 4.578617 12.503825 9.247959 8.872543 11.455959 39 H 2.673208 14.639027 11.586593 11.052225 13.168241 40 H 2.675694 13.317668 11.369121 10.312932 11.104122 41 H 4.596226 10.899109 8.944105 7.900974 8.981217 42 H 10.892012 4.586987 3.832675 4.533059 6.145958 43 H 10.692603 5.132250 2.762289 4.515811 7.249799 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613378 2.216641 0.000000 39 H 8.329886 4.664506 2.451474 0.000000 40 H 6.545364 6.334777 4.961249 4.306299 0.000000 41 H 4.113448 4.803563 4.303037 4.959897 2.478971 42 H 2.677665 7.076581 8.482660 10.392352 8.886147 43 H 3.315430 6.043047 7.672717 9.782161 9.039139 41 42 43 41 H 0.000000 42 H 6.522872 0.000000 43 H 6.670724 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149096 0.0583522 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4705410760 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000072 0.000040 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2414 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2528 1384. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.65D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 0.000000069 0.000000175 2 9 -0.000001268 -0.000000377 0.000000545 3 9 -0.000000627 0.000000036 -0.000000093 4 8 -0.000000609 -0.000000034 0.000000249 5 1 -0.000000120 -0.000000048 0.000000120 6 7 -0.000001198 -0.000000019 -0.000000730 7 7 -0.000000747 -0.000000119 -0.000000619 8 7 -0.000001088 0.000000136 -0.000000450 9 7 0.000000415 0.000000094 0.000000096 10 7 0.000001974 0.000000150 0.000000542 11 6 -0.000001299 0.000000208 -0.000000831 12 6 -0.000000562 0.000000090 -0.000000585 13 6 -0.000000465 -0.000000013 -0.000000495 14 6 -0.000000726 0.000000049 0.000000094 15 6 -0.000000739 0.000000062 -0.000000281 16 6 -0.000000645 -0.000000008 0.000000353 17 6 -0.000001133 -0.000000104 0.000000258 18 6 -0.000001300 -0.000000361 0.000000343 19 6 -0.000000981 -0.000000137 0.000000218 20 6 -0.000000661 -0.000000420 -0.000000161 21 6 0.000000012 -0.000000297 -0.000000209 22 6 0.000000289 0.000000008 -0.000000167 23 6 0.000000692 0.000000091 -0.000000013 24 6 0.000000655 0.000000055 0.000000220 25 6 0.000000981 0.000000070 0.000000262 26 6 0.000001281 0.000000041 0.000000098 27 6 0.000001474 0.000000194 0.000000496 28 6 0.000001509 0.000000060 0.000000382 29 6 0.000001160 0.000000154 0.000000353 30 6 0.000000987 -0.000000056 0.000000146 31 6 0.000001716 0.000000044 0.000000292 32 1 -0.000001482 0.000000021 -0.000000777 33 1 -0.000000628 0.000000166 -0.000000500 34 1 -0.000000809 -0.000000151 0.000000303 35 1 -0.000001322 -0.000000349 0.000000469 36 1 -0.000000177 0.000000047 -0.000000165 37 1 0.000000884 0.000000020 0.000000182 38 1 0.000001286 0.000000107 0.000000297 39 1 0.000001744 0.000000133 0.000000373 40 1 0.000001177 0.000000036 0.000000274 41 1 0.000000705 0.000000055 0.000000140 42 1 -0.000000513 0.000000101 -0.000000606 43 1 -0.000000160 0.000000201 -0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000082 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= 1.55D-11 DEPred=-3.25D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 1.78D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00310 0.00368 0.00644 0.01068 Eigenvalues --- 0.01189 0.01490 0.01521 0.01715 0.01781 Eigenvalues --- 0.01788 0.01814 0.01875 0.02019 0.02063 Eigenvalues --- 0.02064 0.02127 0.02131 0.02144 0.02169 Eigenvalues --- 0.02170 0.02176 0.02200 0.02207 0.02253 Eigenvalues --- 0.02296 0.02352 0.02393 0.02476 0.02503 Eigenvalues --- 0.02528 0.03801 0.04574 0.04742 0.05527 Eigenvalues --- 0.05618 0.06255 0.06542 0.07154 0.07365 Eigenvalues --- 0.07731 0.08381 0.09396 0.11935 0.12792 Eigenvalues --- 0.15241 0.15743 0.15815 0.15942 0.15984 Eigenvalues --- 0.16002 0.16003 0.16006 0.16016 0.16135 Eigenvalues --- 0.16237 0.16506 0.18941 0.20703 0.22048 Eigenvalues --- 0.22605 0.22979 0.23195 0.23688 0.23824 Eigenvalues --- 0.23908 0.24135 0.24278 0.24755 0.24966 Eigenvalues --- 0.25082 0.25107 0.25347 0.25832 0.26328 Eigenvalues --- 0.27305 0.28085 0.31943 0.32882 0.34285 Eigenvalues --- 0.34355 0.34671 0.34958 0.35183 0.35316 Eigenvalues --- 0.35359 0.35392 0.35449 0.35529 0.35715 Eigenvalues --- 0.35806 0.35903 0.36184 0.36637 0.39659 Eigenvalues --- 0.39916 0.40581 0.41149 0.41733 0.42367 Eigenvalues --- 0.43285 0.44011 0.44566 0.45378 0.45632 Eigenvalues --- 0.46443 0.46451 0.46661 0.46951 0.48675 Eigenvalues --- 0.49211 0.50824 0.51423 0.51805 0.52119 Eigenvalues --- 0.53725 0.54033 0.54636 0.56289 0.57095 Eigenvalues --- 0.59824 0.65830 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.69412725D-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: 0.57747 0.42253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003044 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 3.35107 -0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 0.00000 2.49521 R9 2.55556 0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 0.00000 2.61933 R39 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12105 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90804 0.00000 -0.00000 0.00000 0.00000 1.90804 A18 1.92079 -0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 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2.09347 0.00000 0.00000 -0.00000 0.00000 2.09347 A42 2.13491 -0.00000 -0.00000 0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 -0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 -0.00000 0.00000 2.04189 A45 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 -0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 0.00000 2.19058 A48 2.12513 0.00000 -0.00000 0.00000 -0.00000 2.12513 A49 1.94879 0.00000 -0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 -0.00000 0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 -0.00000 0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 -0.00000 -0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 -0.00000 0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 -0.00000 0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 -0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 -0.00000 0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 -0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 0.00000 3.14133 A74 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 -0.00000 0.00000 0.00000 -0.00618 D2 3.08228 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 -0.00000 0.00000 3.13496 D5 -2.88547 0.00000 -0.00000 0.00000 0.00000 -2.88547 D6 -0.78543 -0.00000 -0.00000 0.00000 -0.00000 -0.78543 D7 1.28887 0.00000 -0.00000 0.00000 0.00000 1.28887 D8 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.13665 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 -0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 -0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00001 -0.00001 0.00556 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 -0.00000 -0.00000 -0.00000 3.11201 D19 -0.03076 0.00000 -0.00000 0.00000 -0.00000 -0.03076 D20 1.78341 -0.00000 0.00000 0.00000 0.00000 1.78341 D21 -0.33297 0.00000 0.00000 0.00000 0.00001 -0.33296 D22 -2.40969 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0.00000 0.00000 0.00000 3.13618 D77 -3.12857 0.00000 -0.00000 0.00000 -0.00000 -3.12857 D78 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D79 -3.08234 -0.00000 -0.00004 -0.00000 -0.00004 -3.08237 D80 0.05938 -0.00000 -0.00003 -0.00000 -0.00004 0.05935 D81 0.07019 -0.00000 -0.00004 -0.00000 -0.00004 0.07015 D82 -3.07127 -0.00000 -0.00004 -0.00000 -0.00004 -3.07131 D83 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.177225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349955 7.722739 2 9 0 -0.346559 7.424132 1.450541 3 9 0 2.945783 10.164494 4.810110 4 8 0 2.716798 5.927491 5.037834 5 1 0 1.769445 5.740042 4.989400 6 7 0 5.184288 6.078390 1.635289 7 7 0 4.918863 8.143407 2.522922 8 7 0 4.749765 7.192664 3.469666 9 7 0 1.877532 7.722021 8.748460 10 7 0 -0.094215 9.155847 15.951770 11 6 0 5.177040 7.424510 1.445422 12 6 0 4.907404 5.971743 2.921926 13 6 0 4.409613 7.546433 4.825098 14 6 0 2.907862 7.320046 5.132566 15 6 0 2.009289 8.103229 4.116310 16 6 0 1.192928 7.401871 3.223027 17 6 0 0.433634 8.113248 2.305088 18 6 0 0.410135 9.510213 2.292656 19 6 0 1.248940 10.190772 3.153991 20 6 0 2.043166 9.495833 4.024219 21 6 0 2.555598 7.840709 6.469946 22 6 0 2.199203 7.118593 7.594461 23 6 0 1.758203 5.498295 9.347336 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078317 6.427246 12.140661 27 6 0 0.727829 6.896014 13.397108 28 6 0 0.562309 8.272386 13.604355 29 6 0 0.751926 9.170815 12.544484 30 6 0 1.101788 8.691518 11.292743 31 6 0 0.200316 8.759818 14.899014 32 1 0 5.373536 7.889676 0.488793 33 1 0 4.812883 5.059325 3.492463 34 1 0 1.173326 6.319312 3.182823 35 1 0 -0.308271 10.011713 1.644776 36 1 0 2.567372 8.918196 6.597740 37 1 0 1.603930 4.615616 9.953053 38 1 0 1.206848 5.359118 12.003180 39 1 0 0.583166 6.203143 14.218662 40 1 0 0.623779 10.235382 12.707501 41 1 0 1.249774 9.378442 10.467171 42 1 0 4.665292 8.594491 4.965629 43 1 0 4.990887 6.931005 5.516171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792890 4.453893 4.581670 0.966934 0.000000 6 N 6.822976 5.695211 5.637964 4.205781 4.798510 7 N 6.502905 5.421442 3.634428 4.010505 4.666745 8 N 5.294926 5.486618 3.725979 2.862302 3.647193 9 N 2.603167 7.635113 4.755779 4.206359 4.250936 10 N 9.349852 14.606443 11.592909 11.723399 11.632476 11 C 7.254686 5.523602 4.879257 4.604268 5.197011 12 C 5.551425 5.646109 4.999236 3.045945 3.764960 13 C 4.259953 5.832990 2.999545 2.351989 3.203207 14 C 3.332488 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466497 2.530704 16 C 5.045003 2.347813 3.636402 2.790968 2.492814 17 C 6.330229 1.346786 4.098004 4.178309 3.823876 18 C 7.068361 2.373495 3.632516 5.068786 4.830564 19 C 6.722551 3.619621 2.371222 4.886618 4.842381 20 C 5.557781 4.077567 1.370930 3.770181 3.887476 21 C 2.811930 5.812958 2.882235 2.395273 2.687537 22 C 1.773307 6.657479 4.193746 2.867573 2.978496 23 C 1.687552 8.396324 6.615904 4.435643 4.364651 24 C 2.561937 8.533847 6.079128 4.901183 4.869132 25 C 3.993163 9.758234 7.082281 6.360724 6.305097 26 C 4.681302 10.830639 8.437502 7.306472 7.217371 27 C 6.060274 12.006402 9.451921 8.647052 8.550485 28 C 6.766360 12.217233 9.305900 9.139237 9.060209 29 C 6.317947 11.284199 8.100676 8.410093 8.359716 30 C 5.009524 10.028606 6.898877 7.026521 6.992075 31 C 8.190556 13.525700 10.549724 10.563978 10.477674 32 H 8.301482 5.819036 5.453674 5.621583 6.153525 33 H 4.985864 6.031716 5.593301 2.745079 3.459294 34 H 4.752290 2.555676 4.535978 2.444769 1.988626 35 H 8.057005 2.595143 4.542196 6.111035 5.809525 36 H 3.760361 6.100564 2.211804 3.376382 3.650221 37 H 2.420148 9.164327 7.683781 5.207578 5.092110 38 H 4.391923 10.864417 8.823593 7.149758 7.046610 39 H 6.745894 12.860021 10.478316 9.429527 9.316705 40 H 7.153217 11.643188 8.231980 9.042258 9.004982 41 H 4.964349 9.363078 5.957907 6.598403 6.596513 42 H 4.924975 6.232514 2.333626 3.303744 4.066248 43 H 3.900414 6.727619 3.890556 2.531270 3.474704 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352342 0.000000 9 N 8.014572 6.941511 6.032877 0.000000 10 N 15.565827 14.369757 13.532226 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019329 15.531188 12 C 1.320407 2.208045 1.347412 6.796477 14.315430 13 C 3.595852 2.432227 1.441545 4.672797 12.111049 14 C 4.353707 3.395922 2.484767 3.781251 11.377074 15 C 4.509552 3.317547 2.959305 4.649677 12.066932 16 C 4.494827 3.862980 3.571511 5.576880 12.913329 17 C 5.211332 4.490616 4.564286 6.614753 13.696627 18 C 5.916255 4.716970 5.058535 6.857718 13.673015 19 C 5.891104 4.249504 4.619965 6.147190 12.909619 20 C 5.220398 3.514624 3.596915 5.048990 12.122312 21 C 5.778381 4.610384 3.773064 2.380229 9.932577 22 C 6.745702 5.845280 4.850236 1.341384 8.902515 23 C 8.458738 7.972391 6.809357 2.306046 7.773525 24 C 8.870990 8.025431 7.000423 1.339857 6.859777 25 C 10.293294 9.334198 8.364092 2.437734 5.388475 26 C 11.284660 10.497424 9.447304 3.717824 4.831630 27 C 12.604322 11.720438 10.715320 4.859427 3.508404 28 C 13.016714 11.907743 11.018735 5.060872 2.592660 29 C 12.174542 10.901863 10.111781 4.216135 3.510808 30 C 10.805631 9.580200 8.760984 2.831091 4.832448 31 C 14.420695 13.259423 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970633 16.450019 33 H 2.150705 3.234626 2.134395 6.582685 14.003408 34 H 4.305894 4.218038 3.692688 5.782718 13.141484 35 H 6.755688 5.620021 6.071325 7.777066 14.334169 36 H 6.287978 4.768013 4.186305 2.555838 9.728227 37 H 9.172997 8.867972 7.653219 3.343001 7.712458 38 H 11.127917 10.554932 9.419926 4.077539 5.630212 39 H 13.398775 12.623518 11.570679 5.822841 3.490125 40 H 12.675673 11.249433 10.565012 4.854161 3.493736 41 H 10.216304 8.837341 8.123585 2.468152 5.651255 42 H 4.206101 2.496916 2.051867 4.779395 11.985963 43 H 3.978140 3.230270 2.077206 4.557014 11.819895 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330717 3.271546 1.549530 0.000000 15 C 4.198685 3.790628 2.563973 1.566392 0.000000 16 C 4.362745 3.991649 3.596470 2.567885 1.398679 17 C 4.869629 4.998115 4.741322 3.840001 2.400690 18 C 5.271750 5.756925 5.124990 4.370419 2.804035 19 C 5.099155 5.589134 4.446907 3.861068 2.421162 20 C 4.556506 4.673128 3.168855 2.590402 1.396058 21 C 5.682519 4.648921 2.495895 1.477757 2.430426 22 C 6.838990 5.521069 3.569080 2.569769 3.619822 23 C 8.822642 7.171298 5.628097 4.733369 5.849133 24 C 9.028174 7.603032 5.678258 4.793891 5.765766 25 C 10.392041 9.027915 6.997614 6.163233 7.040829 26 C 11.497053 9.992721 8.115884 7.297790 8.250202 27 C 12.763918 11.316031 9.351895 8.557746 9.446307 28 C 13.032816 11.759554 9.612706 8.841934 9.599238 29 C 12.075612 10.958818 8.695183 7.937880 8.588063 30 C 10.732322 9.589080 7.354139 6.564345 7.257467 31 C 14.406595 13.167409 10.985184 10.236565 10.953091 32 H 1.081724 3.133031 4.455390 5.288539 4.952034 33 H 3.149141 1.080256 2.850307 3.380814 4.185054 34 H 4.502195 3.759284 3.830986 2.794921 2.180044 35 H 6.068113 6.719802 6.200845 5.454655 3.888686 36 H 5.965555 5.260128 2.901353 2.194711 2.670791 37 H 9.645558 7.885985 6.538919 5.679021 6.811412 38 H 11.467106 9.825405 8.158854 7.344660 8.389086 39 H 13.629053 12.098298 10.231577 9.445043 10.377941 40 H 12.468665 11.501544 9.148511 8.431836 8.959591 41 H 10.031611 9.050667 6.721147 5.953508 6.521998 42 H 3.744676 3.333789 1.087909 2.177300 2.831437 43 H 4.104777 2.767175 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292115 23 C 6.438191 7.627957 8.226864 7.786926 6.663114 24 C 6.546290 7.628625 7.996228 7.389755 6.305838 25 C 7.851458 8.844164 9.091492 8.425194 7.419269 26 C 8.971468 9.999836 10.340907 9.744408 8.730624 27 C 10.197261 11.162488 11.412442 10.772578 9.815305 28 C 10.436831 11.301121 11.380242 10.647149 9.770812 29 C 9.498063 10.298786 10.263138 9.458789 8.623680 30 C 8.172626 9.030990 9.063676 8.276998 7.373232 31 C 11.796524 12.612671 12.630415 11.878249 11.054365 32 H 5.019111 5.267973 5.524076 5.423156 5.115696 33 H 4.320208 5.469380 6.374491 6.256837 5.257063 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399375 2.142570 1.089659 2.175936 3.384839 36 H 3.946774 4.860828 4.851588 3.900913 2.689139 37 H 7.295574 8.490842 9.168638 8.799752 7.691588 38 H 9.014661 10.111186 10.590591 10.082400 9.026387 39 H 11.077579 12.066653 12.377249 11.780127 10.812034 40 H 9.915037 10.618371 10.442246 9.574046 8.829551 41 H 7.509173 8.299783 8.218580 7.358157 6.492678 42 H 4.064027 5.021653 5.107807 4.183492 2.928176 43 H 4.461470 5.698886 6.166576 5.496193 4.182502 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531216 2.225688 1.402923 0.000000 25 C 4.809034 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420198 6.334784 5.219957 4.267149 2.795817 29 C 6.474753 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611910 7.820580 9.862207 10.023055 11.367619 33 H 4.657986 5.281884 6.618407 7.223231 8.667996 34 H 3.876920 4.599330 6.246389 6.584635 7.954139 35 H 6.016417 7.075049 9.163552 8.899605 9.932463 36 H 1.085103 2.089874 4.462147 3.871222 4.928279 37 H 4.841377 3.490301 1.081581 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698511 3.894949 6.102208 5.911070 7.105116 43 H 2.769093 3.485395 5.213514 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504145 13.754801 13.975419 12.974601 11.645433 33 H 9.518904 10.870285 11.429852 10.739405 9.370668 34 H 8.958993 10.240248 10.620555 9.795374 8.450047 35 H 11.177416 12.202393 12.116711 10.983386 9.839434 36 H 6.256684 7.328338 7.316420 6.222815 4.923654 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309297 9.459296 9.569002 8.549013 7.262255 43 H 7.710114 8.960137 9.318280 8.507804 7.182847 31 32 33 34 35 31 C 0.000000 32 H 15.335378 0.000000 33 H 12.848301 4.165003 0.000000 34 H 12.007163 5.231215 3.863913 0.000000 35 H 13.322940 6.174324 7.359776 4.265506 0.000000 36 H 8.633608 6.800856 5.438378 4.512120 5.830691 37 H 6.603565 10.700543 7.227274 6.994571 10.089690 38 H 4.578616 12.503844 9.248009 8.872530 11.455948 39 H 2.673208 14.639034 11.586638 11.052219 13.168237 40 H 2.675694 13.317632 11.369128 10.312958 11.104171 41 H 4.596226 10.899076 8.944108 7.901003 8.981268 42 H 10.891991 4.586985 3.832675 4.533063 6.145967 43 H 10.692608 5.132250 2.762293 4.515801 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545357 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303038 4.959897 2.478970 42 H 2.677655 7.076565 8.482664 10.392349 8.886108 43 H 3.315441 6.043048 7.672748 9.782185 9.039124 41 42 43 41 H 0.000000 42 H 6.522829 0.000000 43 H 6.670703 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149114 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4712466954 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000043 -0.000026 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2942 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1716 224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 0.000000031 0.000000214 2 9 -0.000001218 -0.000000321 0.000000606 3 9 -0.000000566 -0.000000030 -0.000000285 4 8 -0.000000397 -0.000000136 -0.000000164 5 1 -0.000000226 -0.000000052 0.000000070 6 7 -0.000001004 -0.000000024 -0.000000593 7 7 -0.000001322 -0.000000126 -0.000000823 8 7 -0.000000393 -0.000000074 -0.000000382 9 7 0.000000446 -0.000000015 -0.000000034 10 7 0.000001918 0.000000145 0.000000537 11 6 -0.000001013 0.000000278 -0.000000742 12 6 -0.000001172 0.000000066 -0.000000714 13 6 -0.000000573 0.000000147 -0.000000572 14 6 -0.000000306 0.000000155 0.000000121 15 6 -0.000000612 -0.000000003 -0.000000062 16 6 -0.000000774 -0.000000078 0.000000189 17 6 -0.000001203 -0.000000313 0.000000225 18 6 -0.000001100 -0.000000311 0.000000298 19 6 -0.000000926 -0.000000106 0.000000237 20 6 -0.000000953 -0.000000136 0.000000131 21 6 -0.000000089 -0.000000170 -0.000000227 22 6 0.000000209 0.000000126 0.000000008 23 6 0.000000765 0.000000140 0.000000091 24 6 0.000000577 -0.000000078 0.000000321 25 6 0.000000954 0.000000068 0.000000255 26 6 0.000001305 0.000000058 0.000000129 27 6 0.000001504 0.000000174 0.000000469 28 6 0.000001459 0.000000059 0.000000351 29 6 0.000001152 0.000000137 0.000000303 30 6 0.000000961 -0.000000028 0.000000179 31 6 0.000001811 0.000000066 0.000000342 32 1 -0.000001472 0.000000010 -0.000000775 33 1 -0.000000637 0.000000112 -0.000000449 34 1 -0.000000812 -0.000000169 0.000000331 35 1 -0.000001400 -0.000000341 0.000000492 36 1 -0.000000149 0.000000050 -0.000000172 37 1 0.000000893 0.000000045 0.000000201 38 1 0.000001301 0.000000111 0.000000296 39 1 0.000001757 0.000000125 0.000000392 40 1 0.000001153 0.000000040 0.000000272 41 1 0.000000686 0.000000046 0.000000145 42 1 -0.000000466 0.000000116 -0.000000650 43 1 -0.000000319 0.000000205 -0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000058 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= 9.09D-13 DEPred=-2.18D-11 R=-4.18D-02 Trust test=-4.18D-02 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00300 0.00369 0.00599 0.01036 Eigenvalues --- 0.01205 0.01491 0.01524 0.01710 0.01787 Eigenvalues --- 0.01811 0.01844 0.01876 0.02021 0.02063 Eigenvalues --- 0.02064 0.02127 0.02130 0.02133 0.02169 Eigenvalues --- 0.02169 0.02179 0.02200 0.02206 0.02247 Eigenvalues --- 0.02294 0.02348 0.02389 0.02475 0.02503 Eigenvalues --- 0.02537 0.03841 0.04573 0.04751 0.05524 Eigenvalues --- 0.05736 0.06336 0.06546 0.07137 0.07357 Eigenvalues --- 0.07712 0.08380 0.09364 0.11732 0.12831 Eigenvalues --- 0.15300 0.15698 0.15814 0.15942 0.15985 Eigenvalues --- 0.15998 0.16002 0.16005 0.16018 0.16136 Eigenvalues --- 0.16230 0.16487 0.18847 0.20672 0.22046 Eigenvalues --- 0.22610 0.22980 0.23262 0.23685 0.23810 Eigenvalues --- 0.23903 0.24141 0.24259 0.24728 0.24969 Eigenvalues --- 0.25093 0.25099 0.25354 0.25830 0.26243 Eigenvalues --- 0.27332 0.28128 0.32028 0.32866 0.34284 Eigenvalues --- 0.34366 0.34672 0.34957 0.35187 0.35317 Eigenvalues --- 0.35359 0.35389 0.35450 0.35530 0.35694 Eigenvalues --- 0.35803 0.35901 0.36207 0.36667 0.39663 Eigenvalues --- 0.39918 0.40923 0.41176 0.41789 0.42367 Eigenvalues --- 0.43179 0.43768 0.44544 0.45366 0.45563 Eigenvalues --- 0.46437 0.46546 0.46655 0.46891 0.48599 Eigenvalues --- 0.49258 0.51193 0.51516 0.51830 0.52148 Eigenvalues --- 0.53849 0.54027 0.54502 0.56174 0.56830 Eigenvalues --- 0.59842 0.65807 1.26475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.44767918D-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: 0.70422 0.29578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001393 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 3.35106 0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 -0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.90804 -0.00000 -0.00000 -0.00000 -0.00000 1.90804 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 -0.00000 0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 -0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 -0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 0.00000 0.00000 -0.00000 0.00000 2.06514 A34 2.09000 0.00000 -0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 -0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 -0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 -0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 -0.00000 0.00000 0.00000 2.09314 A40 2.05409 -0.00000 -0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 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2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08975 0.00000 -0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 0.00000 2.09600 A65 2.09263 -0.00000 -0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 -0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 -0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 0.00000 2.09827 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 -0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 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0.00000 -2.40969 D23 -1.31958 0.00000 -0.00000 0.00000 0.00000 -1.31958 D24 2.84723 0.00000 -0.00000 0.00000 0.00000 2.84723 D25 0.77050 0.00000 -0.00000 0.00000 0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 0.00000 -0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13928 -0.00000 -0.00001 -0.00001 -0.00001 1.13926 D31 -0.97389 -0.00000 -0.00001 -0.00001 -0.00001 -0.97390 D32 -3.02263 -0.00000 -0.00001 -0.00001 -0.00001 -3.02265 D33 -3.05224 -0.00000 -0.00001 -0.00001 -0.00001 -3.05225 D34 1.11778 -0.00000 -0.00001 -0.00001 -0.00001 1.11777 D35 -0.93096 -0.00000 -0.00000 -0.00001 -0.00001 -0.93098 D36 -0.96497 -0.00000 -0.00001 -0.00001 -0.00001 -0.96498 D37 -3.07814 -0.00000 -0.00001 -0.00001 -0.00001 -3.07815 D38 1.15630 -0.00000 -0.00000 -0.00001 -0.00001 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 0.00000 -0.00000 0.00000 0.00000 0.10746 D46 -3.02628 0.00000 -0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 -0.00000 0.00000 0.00000 -1.94155 D48 1.20790 0.00000 -0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 -0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 -0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 -0.00000 0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 -0.00000 0.00000 0.00000 -0.03023 D53 -0.02243 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05755 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 -0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 -0.00000 0.00000 0.00000 -0.03882 D68 3.04080 -0.00000 -0.00000 0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 0.00000 -3.07000 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 0.00000 -0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 -0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08237 0.00000 0.00001 -0.00000 0.00001 -3.08237 D80 0.05935 0.00000 0.00001 -0.00000 0.00001 0.05935 D81 0.07015 0.00000 0.00001 -0.00000 0.00001 0.07016 D82 -3.07131 0.00000 0.00001 -0.00000 0.00001 -3.07130 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 0.00000 0.00000 -0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 -0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 -0.00000 0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.436929D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349960 7.722735 2 9 0 -0.346558 7.424143 1.450531 3 9 0 2.945775 10.164504 4.810112 4 8 0 2.716793 5.927499 5.037829 5 1 0 1.769440 5.740050 4.989391 6 7 0 5.184299 6.078364 1.635308 7 7 0 4.918866 8.143391 2.522916 8 7 0 4.749766 7.192658 3.469671 9 7 0 1.877528 7.722024 8.748459 10 7 0 -0.094211 9.155837 15.951774 11 6 0 5.177052 7.424481 1.445425 12 6 0 4.907406 5.971731 2.921945 13 6 0 4.409608 7.546442 4.825097 14 6 0 2.907857 7.320054 5.132563 15 6 0 2.009284 8.103238 4.116307 16 6 0 1.192926 7.401881 3.223021 17 6 0 0.433634 8.113258 2.305081 18 6 0 0.410133 9.510223 2.292651 19 6 0 1.248935 10.190782 3.153990 20 6 0 2.043159 9.495843 4.024219 21 6 0 2.555592 7.840715 6.469944 22 6 0 2.199199 7.118597 7.594459 23 6 0 1.758207 5.498297 9.347334 24 6 0 1.637112 6.842513 9.730232 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078331 6.427244 12.140663 27 6 0 0.727845 6.896010 13.397111 28 6 0 0.562312 8.272380 13.604357 29 6 0 0.751916 9.170810 12.544484 30 6 0 1.101777 8.691515 11.292742 31 6 0 0.200321 8.759810 14.899017 32 1 0 5.373553 7.889636 0.488793 33 1 0 4.812882 5.059319 3.492492 34 1 0 1.173325 6.319322 3.182815 35 1 0 -0.308272 10.011723 1.644770 36 1 0 2.567363 8.918202 6.597739 37 1 0 1.603937 4.615616 9.953050 38 1 0 1.206874 5.359117 12.003181 39 1 0 0.583193 6.203138 14.218666 40 1 0 0.623759 10.235376 12.707500 41 1 0 1.249753 9.378440 10.467168 42 1 0 4.665283 8.594502 4.965617 43 1 0 4.990881 6.931024 5.516179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076529 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796375 4.949016 4.249293 0.000000 5 H 2.792896 4.453891 4.581669 0.966934 0.000000 6 N 6.822957 5.695230 5.637988 4.205769 4.798499 7 N 6.502899 5.421440 3.634453 4.010497 4.666736 8 N 5.294916 5.486622 3.725994 2.862294 3.647186 9 N 2.603167 7.635119 4.755779 4.206359 4.250940 10 N 9.349852 14.606453 11.592909 11.723400 11.632482 11 C 7.254675 5.523612 4.879286 4.604258 5.197001 12 C 5.551405 5.646122 4.999252 3.045933 3.764949 13 C 4.259952 5.832989 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530703 16 C 5.045008 2.347813 3.636402 2.790968 2.492813 17 C 6.330235 1.346786 4.098005 4.178309 3.823875 18 C 7.068365 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619622 2.371222 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657483 4.193746 2.867573 2.978500 23 C 1.687552 8.396333 6.615904 4.435644 4.364657 24 C 2.561937 8.533855 6.079128 4.901184 4.869138 25 C 3.993163 9.758243 7.082281 6.360725 6.305103 26 C 4.681302 10.830652 8.437501 7.306473 7.217378 27 C 6.060273 12.006416 9.451921 8.647053 8.550492 28 C 6.766359 12.217243 9.305900 9.139238 9.060215 29 C 6.317947 11.284205 8.100677 8.410094 8.359719 30 C 5.009524 10.028610 6.898878 7.026521 6.992078 31 C 8.190556 13.525711 10.549725 10.563979 10.477680 32 H 8.301472 5.819045 5.453708 5.621573 6.153514 33 H 4.985837 6.031734 5.593310 2.745067 3.459283 34 H 4.752295 2.555676 4.535978 2.444769 1.988625 35 H 8.057010 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650221 37 H 2.420148 9.164337 7.683781 5.207580 5.092117 38 H 4.391922 10.864433 8.823592 7.149759 7.046619 39 H 6.745894 12.860037 10.478316 9.429528 9.316713 40 H 7.153216 11.643191 8.231982 9.042259 9.004985 41 H 4.964349 9.363078 5.957909 6.598403 6.596514 42 H 4.924981 6.232505 2.333623 3.303745 4.066248 43 H 3.900409 6.727622 3.890550 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014566 6.941518 6.032875 0.000000 10 N 15.565818 14.369767 13.532224 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531193 12 C 1.320407 2.208045 1.347412 6.796466 14.315416 13 C 3.595852 2.432227 1.441545 4.672796 12.111047 14 C 4.353708 3.395923 2.484767 3.781251 11.377075 15 C 4.509566 3.317555 2.959313 4.649679 12.066936 16 C 4.494840 3.862980 3.571515 5.576884 12.913336 17 C 5.211354 4.490620 4.564293 6.614758 13.696636 18 C 5.916284 4.716983 5.058547 6.857723 13.673025 19 C 5.891135 4.249525 4.619980 6.147193 12.909625 20 C 5.220423 3.514645 3.596930 5.048991 12.122315 21 C 5.778381 4.610391 3.773065 2.380229 9.932578 22 C 6.745694 5.845283 4.850233 1.341384 8.902516 23 C 8.458719 7.972388 6.809347 2.306046 7.773524 24 C 8.870978 8.025434 7.000417 1.339857 6.859777 25 C 10.293283 9.334203 8.364088 2.437734 5.388475 26 C 11.284642 10.497424 9.447296 3.717824 4.831630 27 C 12.604306 11.720440 10.715312 4.859427 3.508404 28 C 13.016705 11.907751 11.018731 5.060873 2.592660 29 C 12.174538 10.901876 10.111782 4.216135 3.510808 30 C 10.805627 9.580212 8.760984 2.831092 4.832448 31 C 14.420685 13.259431 12.400943 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450030 33 H 2.150705 3.234626 2.134394 6.582666 14.003383 34 H 4.305898 4.218030 3.692687 5.782721 13.141491 35 H 6.755719 5.620033 6.071337 7.777072 14.334180 36 H 6.287985 4.768027 4.186310 2.555839 9.728228 37 H 9.172974 8.867967 7.653208 3.343001 7.712457 38 H 11.127894 10.554928 9.419913 4.077539 5.630212 39 H 13.398755 12.623518 11.570669 5.822841 3.490125 40 H 12.675674 11.249449 10.565016 4.854162 3.493736 41 H 10.216306 8.837357 8.123590 2.468153 5.651255 42 H 4.206101 2.496917 2.051867 4.779403 11.985972 43 H 3.978139 3.230269 2.077206 4.557003 11.819881 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330720 3.271545 1.549530 0.000000 15 C 4.198699 3.790638 2.563973 1.566392 0.000000 16 C 4.362753 3.991659 3.596469 2.567885 1.398679 17 C 4.869644 4.998130 4.741322 3.840001 2.400691 18 C 5.271776 5.756944 5.124990 4.370419 2.804035 19 C 5.099187 5.589155 4.446907 3.861068 2.421162 20 C 4.556534 4.673145 3.168856 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838990 5.521058 3.569079 2.569769 3.619824 23 C 8.822633 7.171277 5.628095 4.733370 5.849137 24 C 9.028171 7.603016 5.678256 4.793892 5.765769 25 C 10.392041 9.027900 6.997612 6.163234 7.040833 26 C 11.497047 9.992700 8.115880 7.297790 8.250207 27 C 12.763914 11.316012 9.351891 8.557746 9.446312 28 C 13.032819 11.759539 9.612704 8.841934 9.599241 29 C 12.075620 10.958808 8.695184 7.937881 8.588065 30 C 10.732329 9.589071 7.354140 6.564346 7.257470 31 C 14.406599 13.167395 10.985182 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288542 4.952049 33 H 3.149141 1.080256 2.850307 3.380810 4.185062 34 H 4.502192 3.759287 3.830985 2.794921 2.180044 35 H 6.068141 6.719822 6.200845 5.454655 3.888686 36 H 5.965569 5.260129 2.901353 2.194710 2.670791 37 H 9.645546 7.885962 6.538917 5.679022 6.811415 38 H 11.467095 9.825380 8.158848 7.344659 8.389091 39 H 13.629046 12.098276 10.231571 9.445043 10.377946 40 H 12.468678 11.501539 9.148513 8.431837 8.959592 41 H 10.031624 9.050663 6.721151 5.953510 6.521999 42 H 3.744677 3.333789 1.087909 2.177300 2.831431 43 H 4.104777 2.767175 1.092800 2.153484 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494698 5.664282 6.085212 5.482617 4.292116 23 C 6.438197 7.627965 8.226871 7.786930 6.663116 24 C 6.546296 7.628632 7.996235 7.389759 6.305840 25 C 7.851464 8.844172 9.091499 8.425199 7.419271 26 C 8.971476 9.999848 10.340918 9.744414 8.730627 27 C 10.197270 11.162499 11.412453 10.772585 9.815308 28 C 10.436838 11.301130 11.380251 10.647154 9.770814 29 C 9.498068 10.298792 10.263143 9.458793 8.623681 30 C 8.172629 9.030995 9.063681 8.277001 7.373233 31 C 11.796530 12.612680 12.630424 11.878255 11.054367 32 H 5.019119 5.267989 5.524105 5.423193 5.115727 33 H 4.320219 5.469397 6.374509 6.256853 5.257075 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689138 37 H 7.295580 8.490851 9.168646 8.799757 7.691590 38 H 9.014671 10.111199 10.590604 10.082408 9.026390 39 H 11.077589 12.066667 12.377262 11.780135 10.812037 40 H 9.915039 10.618374 10.442250 9.574048 8.829551 41 H 7.509174 8.299784 8.218581 7.358157 6.492678 42 H 4.064019 5.021644 5.107798 4.183484 2.928170 43 H 4.461473 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624626 5.697082 4.225771 32 H 6.611918 7.820583 9.862200 10.023056 11.367623 33 H 4.657976 5.281866 6.618378 7.223206 8.667971 34 H 3.876921 4.599333 6.246396 6.584641 7.954145 35 H 6.016419 7.075054 9.163560 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871222 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943199 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955105 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698517 3.894956 6.102215 5.911078 7.105124 43 H 2.769086 3.485387 5.213505 5.386450 6.700237 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504143 13.754802 13.975427 12.974615 11.645446 33 H 9.518873 10.870255 11.429826 10.739385 9.370649 34 H 8.959001 10.240257 10.620561 9.795378 8.450050 35 H 11.177429 12.202406 12.116722 10.983392 9.839439 36 H 6.256683 7.328338 7.316421 6.222816 4.923656 37 H 2.888582 4.222474 5.271522 5.309545 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309303 9.459302 9.569011 8.549024 7.262266 43 H 7.710099 8.960122 9.318266 8.507793 7.182837 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848275 4.165003 0.000000 34 H 12.007169 5.231210 3.863921 0.000000 35 H 13.322951 6.174356 7.359796 4.265506 0.000000 36 H 8.633609 6.800873 5.438372 4.512120 5.830692 37 H 6.603565 10.700532 7.227242 6.994578 10.089699 38 H 4.578616 12.503835 9.247974 8.872541 11.455963 39 H 2.673208 14.639032 11.586605 11.052229 13.168253 40 H 2.675694 13.317652 11.369112 10.312959 11.104175 41 H 4.596226 10.899094 8.944093 7.901003 8.981269 42 H 10.892000 4.586986 3.832675 4.533057 6.145957 43 H 10.692595 5.132250 2.762294 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545359 6.334780 4.961249 4.306299 0.000000 41 H 4.113441 4.803566 4.303037 4.959897 2.478970 42 H 2.677662 7.076572 8.482667 10.392353 8.886121 43 H 3.315432 6.043040 7.672731 9.782168 9.039115 41 42 43 41 H 0.000000 42 H 6.522843 0.000000 43 H 6.670696 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149106 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4705880369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000015 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000000027 0.000000093 2 9 -0.000001175 -0.000000291 0.000000600 3 9 -0.000000591 0.000000043 -0.000000129 4 8 -0.000000395 -0.000000062 -0.000000005 5 1 -0.000000252 -0.000000060 0.000000159 6 7 -0.000001120 0.000000027 -0.000000663 7 7 -0.000000896 0.000000051 -0.000000652 8 7 -0.000000914 0.000000101 -0.000000579 9 7 0.000000440 0.000000038 -0.000000010 10 7 0.000001964 0.000000132 0.000000494 11 6 -0.000001304 0.000000102 -0.000000656 12 6 -0.000000714 0.000000024 -0.000000628 13 6 -0.000000509 -0.000000020 -0.000000534 14 6 -0.000000353 0.000000076 -0.000000112 15 6 -0.000000688 -0.000000172 0.000000019 16 6 -0.000000782 -0.000000094 0.000000226 17 6 -0.000001159 -0.000000289 0.000000319 18 6 -0.000001193 -0.000000230 0.000000425 19 6 -0.000001001 -0.000000161 0.000000133 20 6 -0.000000812 -0.000000152 -0.000000229 21 6 -0.000000116 -0.000000076 -0.000000200 22 6 0.000000137 0.000000104 0.000000094 23 6 0.000000670 0.000000114 0.000000079 24 6 0.000000711 -0.000000031 0.000000219 25 6 0.000000953 0.000000077 0.000000209 26 6 0.000001285 0.000000063 0.000000210 27 6 0.000001497 0.000000139 0.000000410 28 6 0.000001489 0.000000065 0.000000362 29 6 0.000001185 0.000000106 0.000000284 30 6 0.000000938 0.000000022 0.000000188 31 6 0.000001738 0.000000085 0.000000374 32 1 -0.000001487 0.000000008 -0.000000725 33 1 -0.000000638 0.000000072 -0.000000497 34 1 -0.000000786 -0.000000169 0.000000294 35 1 -0.000001347 -0.000000330 0.000000483 36 1 -0.000000152 0.000000048 -0.000000140 37 1 0.000000882 0.000000056 0.000000190 38 1 0.000001295 0.000000098 0.000000292 39 1 0.000001751 0.000000118 0.000000389 40 1 0.000001159 0.000000064 0.000000273 41 1 0.000000702 0.000000048 0.000000153 42 1 -0.000000518 0.000000108 -0.000000607 43 1 -0.000000227 0.000000172 -0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 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= -1.55D-11 DEPred=-9.44D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00313 0.00369 0.00609 0.01026 Eigenvalues --- 0.01199 0.01498 0.01523 0.01712 0.01787 Eigenvalues --- 0.01808 0.01832 0.01875 0.02019 0.02063 Eigenvalues --- 0.02064 0.02127 0.02131 0.02141 0.02161 Eigenvalues --- 0.02169 0.02173 0.02200 0.02207 0.02230 Eigenvalues --- 0.02295 0.02352 0.02398 0.02476 0.02504 Eigenvalues --- 0.02535 0.03778 0.04620 0.04742 0.05524 Eigenvalues --- 0.05688 0.06264 0.06554 0.07189 0.07367 Eigenvalues --- 0.07753 0.08382 0.09388 0.11938 0.12791 Eigenvalues --- 0.15316 0.15700 0.15832 0.15942 0.15977 Eigenvalues --- 0.15988 0.16002 0.16005 0.16016 0.16155 Eigenvalues --- 0.16217 0.16453 0.18801 0.20699 0.22045 Eigenvalues --- 0.22612 0.22973 0.23258 0.23664 0.23788 Eigenvalues --- 0.23929 0.24164 0.24316 0.24757 0.24953 Eigenvalues --- 0.25090 0.25115 0.25359 0.25825 0.26221 Eigenvalues --- 0.27349 0.28173 0.32046 0.32906 0.34280 Eigenvalues --- 0.34391 0.34671 0.34957 0.35190 0.35314 Eigenvalues --- 0.35359 0.35381 0.35450 0.35530 0.35708 Eigenvalues --- 0.35802 0.35901 0.36230 0.36664 0.39679 Eigenvalues --- 0.39966 0.40618 0.41107 0.41751 0.42368 Eigenvalues --- 0.43177 0.43735 0.44567 0.45396 0.45600 Eigenvalues --- 0.46445 0.46466 0.46665 0.46883 0.48632 Eigenvalues --- 0.49229 0.51184 0.51450 0.51895 0.52140 Eigenvalues --- 0.53890 0.53980 0.54485 0.55930 0.56753 Eigenvalues --- 0.59868 0.65792 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.18932537D-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= 5.05409709D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003256 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 3.35106 0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90804 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88547 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 0.00000 0.00000 1.28887 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00556 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03076 0.00000 0.00000 0.00000 0.00000 -0.03076 D20 1.78341 -0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33296 0.00000 0.00000 0.00000 0.00000 -0.33296 D22 -2.40969 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31958 -0.00000 0.00000 0.00000 0.00000 -1.31958 D24 2.84723 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77051 D26 0.01015 -0.00000 0.00000 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0.10746 -0.00000 0.00000 -0.00001 -0.00001 0.10745 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00001 -0.00001 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00001 -0.00001 2.24219 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02243 D54 3.05690 0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05755 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03882 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08237 -0.00000 0.00000 -0.00004 -0.00004 -3.08241 D80 0.05935 -0.00000 0.00000 -0.00004 -0.00004 0.05931 D81 0.07016 -0.00000 0.00000 -0.00005 -0.00005 0.07012 D82 -3.07130 -0.00000 0.00000 -0.00004 -0.00004 -3.07135 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.692856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190084 5.349956 7.722741 2 9 0 -0.346565 7.424114 1.450549 3 9 0 2.945771 10.164497 4.810108 4 8 0 2.716810 5.927493 5.037836 5 1 0 1.769458 5.740038 4.989399 6 7 0 5.184291 6.078395 1.635288 7 7 0 4.918861 8.143414 2.522916 8 7 0 4.749767 7.192673 3.469663 9 7 0 1.877536 7.722021 8.748461 10 7 0 -0.094222 9.155849 15.951767 11 6 0 5.177040 7.424514 1.445417 12 6 0 4.907407 5.971750 2.921926 13 6 0 4.409615 7.546444 4.825094 14 6 0 2.907867 7.320049 5.132566 15 6 0 2.009286 8.103226 4.116312 16 6 0 1.192927 7.401863 3.223032 17 6 0 0.433627 8.113235 2.305093 18 6 0 0.410121 9.510200 2.292660 19 6 0 1.248924 10.190764 3.153993 20 6 0 2.043155 9.495831 4.024220 21 6 0 2.555603 7.840710 6.469947 22 6 0 2.199210 7.118594 7.594463 23 6 0 1.758214 5.498295 9.347338 24 6 0 1.637117 6.842511 9.730234 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078276 6.427243 12.140652 27 6 0 0.727787 6.896011 13.397098 28 6 0 0.562306 8.272387 13.604354 29 6 0 0.751965 9.170819 12.544492 30 6 0 1.101829 8.691520 11.292752 31 6 0 0.200312 8.759819 14.899012 32 1 0 5.373535 7.889678 0.488788 33 1 0 4.812888 5.059334 3.492465 34 1 0 1.173330 6.319304 3.182829 35 1 0 -0.308289 10.011695 1.644781 36 1 0 2.567372 8.918197 6.597741 37 1 0 1.603947 4.615614 9.953055 38 1 0 1.206773 5.359111 12.003163 39 1 0 0.583091 6.203138 14.218644 40 1 0 0.623848 10.235388 12.707516 41 1 0 1.249846 9.378446 10.467187 42 1 0 4.665287 8.594505 4.965620 43 1 0 4.990895 6.931023 5.516168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076518 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792892 4.453889 4.581670 0.966934 0.000000 6 N 6.822974 5.695213 5.637968 4.205777 4.798503 7 N 6.502907 5.421446 3.634434 4.010505 4.666743 8 N 5.294927 5.486619 3.725981 2.862300 3.647189 9 N 2.603167 7.635109 4.755779 4.206359 4.250939 10 N 9.349853 14.606434 11.592907 11.723399 11.632479 11 C 7.254687 5.523607 4.879264 4.604267 5.197007 12 C 5.551423 5.646108 4.999238 3.045939 3.764952 13 C 4.259957 5.832990 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540871 3.621812 2.367952 2.466498 2.530703 16 C 5.045000 2.347813 3.636403 2.790968 2.492811 17 C 6.330226 1.346786 4.098005 4.178310 3.823873 18 C 7.068358 2.373495 3.632516 5.068787 4.830561 19 C 6.722549 3.619622 2.371222 4.886618 4.842379 20 C 5.557780 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657476 4.193747 2.867573 2.978499 23 C 1.687552 8.396317 6.615904 4.435643 4.364653 24 C 2.561937 8.533841 6.079129 4.901184 4.869135 25 C 3.993163 9.758227 7.082281 6.360724 6.305100 26 C 4.681303 10.830615 8.437504 7.306472 7.217367 27 C 6.060274 12.006379 9.451923 8.647052 8.550482 28 C 6.766360 12.217225 9.305898 9.139237 9.060212 29 C 6.317948 11.284207 8.100671 8.410094 8.359724 30 C 5.009524 10.028615 6.898873 7.026521 6.992084 31 C 8.190557 13.525691 10.549722 10.563978 10.477677 32 H 8.301483 5.819044 5.453682 5.621583 6.153521 33 H 4.985860 6.031713 5.593300 2.745071 3.459283 34 H 4.752287 2.555676 4.535979 2.444770 1.988622 35 H 8.057002 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211804 3.376381 3.650223 37 H 2.420148 9.164320 7.683781 5.207578 5.092111 38 H 4.391924 10.864380 8.823598 7.149759 7.046602 39 H 6.745895 12.859988 10.478319 9.429527 9.316699 40 H 7.153217 11.643206 8.231974 9.042259 9.004993 41 H 4.964350 9.363103 5.957900 6.598403 6.596527 42 H 4.924981 6.232512 2.333623 3.303745 4.066248 43 H 3.900420 6.727620 3.890554 2.531271 3.474706 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014572 6.941515 6.032879 0.000000 10 N 15.565827 14.369762 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531191 12 C 1.320407 2.208045 1.347412 6.796475 14.315430 13 C 3.595852 2.432227 1.441545 4.672800 12.111052 14 C 4.353707 3.395924 2.484767 3.781251 11.377074 15 C 4.509553 3.317552 2.959307 4.649675 12.066928 16 C 4.494828 3.862984 3.571512 5.576877 12.913324 17 C 5.211335 4.490621 4.564287 6.614749 13.696619 18 C 5.916259 4.716976 5.058537 6.857716 13.673008 19 C 5.891108 4.249510 4.619967 6.147188 12.909613 20 C 5.220402 3.514631 3.596918 5.048988 12.122308 21 C 5.778380 4.610387 3.773064 2.380229 9.932577 22 C 6.745701 5.845284 4.850237 1.341384 8.902515 23 C 8.458737 7.972394 6.809359 2.306046 7.773526 24 C 8.870990 8.025436 7.000425 1.339857 6.859777 25 C 10.293295 9.334203 8.364095 2.437734 5.388475 26 C 11.284667 10.497436 9.447316 3.717825 4.831630 27 C 12.604328 11.720450 10.715330 4.859428 3.508404 28 C 13.016715 11.907748 11.018737 5.060872 2.592660 29 C 12.174536 10.901861 10.111776 4.216133 3.510809 30 C 10.805625 9.580197 8.760977 2.831090 4.832448 31 C 14.420695 13.259427 12.400948 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970636 16.450024 33 H 2.150705 3.234626 2.134395 6.582681 14.003406 34 H 4.305894 4.218041 3.692689 5.782715 13.141479 35 H 6.755692 5.620026 6.071327 7.777063 14.334160 36 H 6.287979 4.768017 4.186305 2.555839 9.728225 37 H 9.172995 8.867975 7.653221 3.343001 7.712461 38 H 11.127930 10.554952 9.419946 4.077542 5.630212 39 H 13.398785 12.623534 11.570694 5.822842 3.490125 40 H 12.675663 11.249425 10.565001 4.854159 3.493737 41 H 10.216292 8.837331 8.123571 2.468149 5.651255 42 H 4.206101 2.496915 2.051867 4.779400 11.985969 43 H 3.978141 3.230269 2.077206 4.557016 11.819898 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330719 3.271544 1.549530 0.000000 15 C 4.198689 3.790627 2.563973 1.566393 0.000000 16 C 4.362750 3.991648 3.596470 2.567885 1.398679 17 C 4.869635 4.998114 4.741322 3.840001 2.400690 18 C 5.271757 5.756925 5.124989 4.370419 2.804035 19 C 5.099163 5.589135 4.446906 3.861069 2.421162 20 C 4.556513 4.673129 3.168854 2.590402 1.396058 21 C 5.682521 4.648919 2.495895 1.477757 2.430426 22 C 6.838992 5.521067 3.569082 2.569769 3.619821 23 C 8.822644 7.171297 5.628102 4.733370 5.849131 24 C 9.028177 7.603031 5.678263 4.793892 5.765764 25 C 10.392044 9.027915 6.997618 6.163234 7.040827 26 C 11.497063 9.992728 8.115899 7.297792 8.250195 27 C 12.763927 11.316038 9.351907 8.557748 9.446300 28 C 13.032820 11.759553 9.612709 8.841934 9.599235 29 C 12.075609 10.958810 8.695177 7.937879 8.588064 30 C 10.732318 9.589072 7.354132 6.564343 7.257470 31 C 14.406598 13.167409 10.985187 10.236565 10.953087 32 H 1.081724 3.133031 4.455390 5.288542 4.952040 33 H 3.149141 1.080256 2.850307 3.380809 4.185050 34 H 4.502198 3.759281 3.830986 2.794921 2.180044 35 H 6.068120 6.719802 6.200844 5.454655 3.888686 36 H 5.965559 5.260126 2.901352 2.194710 2.670792 37 H 9.645559 7.885983 6.538924 5.679022 6.811410 38 H 11.467123 9.825420 8.158878 7.344664 8.389077 39 H 13.629066 12.098309 10.231595 9.445045 10.377932 40 H 12.468658 11.501532 9.148498 8.431833 8.959594 41 H 10.031602 9.050652 6.721130 5.953505 6.522005 42 H 3.744676 3.333789 1.087909 2.177300 2.831434 43 H 4.104777 2.767177 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494692 5.664276 6.085206 5.482613 4.292114 23 C 6.438187 7.627952 8.226860 7.786923 6.663112 24 C 6.546286 7.628620 7.996224 7.389752 6.305836 25 C 7.851453 8.844158 9.091486 8.425190 7.419266 26 C 8.971453 9.999817 10.340890 9.744396 8.730617 27 C 10.197248 11.162470 11.412425 10.772566 9.815299 28 C 10.436826 11.301114 11.380236 10.647143 9.770808 29 C 9.498067 10.298792 10.263143 9.458791 8.623679 30 C 8.172631 9.030998 9.063683 8.277003 7.373233 31 C 11.796518 12.612664 12.630408 11.878243 11.054360 32 H 5.019117 5.267981 5.524085 5.423166 5.115705 33 H 4.320203 5.469377 6.374488 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399375 2.142569 1.089659 2.175936 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689140 37 H 7.295569 8.490837 9.168633 8.799749 7.691586 38 H 9.014640 10.111157 10.590565 10.082383 9.026378 39 H 11.077560 12.066627 12.377224 11.780110 10.812025 40 H 9.915047 10.618385 10.442260 9.574054 8.829552 41 H 7.509188 8.299804 8.218600 7.358170 6.492684 42 H 4.064025 5.021650 5.107803 4.183488 2.928173 43 H 4.461471 5.698887 6.166575 5.496192 4.182501 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402923 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028041 4.733106 3.021235 2.508957 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474751 5.550580 4.972099 3.758266 2.422573 30 C 5.108502 4.166016 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611913 7.820583 9.862209 10.023059 11.367623 33 H 4.657981 5.281879 6.618403 7.223227 8.667993 34 H 3.876919 4.599327 6.246385 6.584631 7.954134 35 H 6.016417 7.075048 9.163547 8.899600 9.932457 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238262 2.943201 38 H 6.212419 4.849469 2.716039 2.748068 2.167592 39 H 8.161786 6.879657 5.060370 4.654631 3.405784 40 H 6.955100 6.191888 5.917569 4.626287 3.406673 41 H 4.477451 3.776344 4.070390 2.669091 2.149524 42 H 2.698513 3.894953 6.102216 5.911078 7.105123 43 H 2.769092 3.485397 5.213520 5.386466 6.700254 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504155 13.754811 13.975423 12.974600 11.645431 33 H 9.518909 10.870289 11.429849 10.739395 9.370658 34 H 8.958978 10.240234 10.620550 9.795378 8.450052 35 H 11.177395 12.202372 12.116704 10.983393 9.839443 36 H 6.256686 7.328340 7.316419 6.222811 4.923650 37 H 2.888582 4.222476 5.271526 5.309549 4.319713 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309317 9.459313 9.569009 8.549008 7.262248 43 H 7.710134 8.960155 9.318283 8.507794 7.182834 31 32 33 34 35 31 C 0.000000 32 H 15.335382 0.000000 33 H 12.848298 4.165003 0.000000 34 H 12.007158 5.231219 3.863908 0.000000 35 H 13.322931 6.174334 7.359774 4.265506 0.000000 36 H 8.633607 6.800861 5.438374 4.512120 5.830692 37 H 6.603568 10.700544 7.227269 6.994566 10.089685 38 H 4.578616 12.503860 9.248022 8.872507 11.455916 39 H 2.673208 14.639048 11.586647 11.052199 13.168207 40 H 2.675695 13.317627 11.369114 10.312968 11.104189 41 H 4.596226 10.899068 8.944090 7.901018 8.981294 42 H 10.891997 4.586984 3.832676 4.533062 6.145963 43 H 10.692611 5.132250 2.762297 4.515803 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613389 2.216636 0.000000 39 H 8.329891 4.664507 2.451472 0.000000 40 H 6.545351 6.334785 4.961248 4.306299 0.000000 41 H 4.113432 4.803570 4.303038 4.959897 2.478970 42 H 2.677656 7.076572 8.482694 10.392373 8.886094 43 H 3.315437 6.043054 7.672782 9.782210 9.039104 41 42 43 41 H 0.000000 42 H 6.522809 0.000000 43 H 6.670676 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4711552805 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000047 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2152 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2594 1224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000000062 0.000000207 2 9 -0.000001195 -0.000000293 0.000000614 3 9 -0.000000632 -0.000000048 -0.000000279 4 8 -0.000000273 -0.000000128 -0.000000164 5 1 -0.000000326 -0.000000043 0.000000135 6 7 -0.000001069 0.000000039 -0.000000428 7 7 -0.000001129 0.000000198 -0.000000936 8 7 -0.000000594 -0.000000167 -0.000000401 9 7 0.000000385 -0.000000027 0.000000189 10 7 0.000001936 0.000000144 0.000000529 11 6 -0.000001145 0.000000110 -0.000000693 12 6 -0.000000947 -0.000000109 -0.000000869 13 6 -0.000000625 0.000000097 -0.000000383 14 6 -0.000000292 0.000000039 -0.000000200 15 6 -0.000000542 -0.000000080 0.000000158 16 6 -0.000000906 -0.000000164 0.000000104 17 6 -0.000001170 -0.000000239 0.000000232 18 6 -0.000001082 -0.000000230 0.000000367 19 6 -0.000000982 -0.000000323 0.000000201 20 6 -0.000000876 0.000000117 -0.000000018 21 6 -0.000000102 -0.000000062 -0.000000235 22 6 0.000000163 0.000000067 0.000000145 23 6 0.000000702 0.000000252 0.000000136 24 6 0.000000608 -0.000000129 0.000000252 25 6 0.000000991 0.000000025 0.000000173 26 6 0.000001334 0.000000133 0.000000040 27 6 0.000001543 0.000000036 0.000000379 28 6 0.000001485 0.000000072 0.000000308 29 6 0.000001165 0.000000181 0.000000213 30 6 0.000000949 -0.000000125 0.000000160 31 6 0.000001740 0.000000129 0.000000492 32 1 -0.000001475 0.000000017 -0.000000747 33 1 -0.000000633 0.000000151 -0.000000486 34 1 -0.000000789 -0.000000202 0.000000311 35 1 -0.000001385 -0.000000344 0.000000503 36 1 -0.000000154 0.000000136 -0.000000147 37 1 0.000000913 0.000000119 0.000000150 38 1 0.000001319 0.000000133 0.000000311 39 1 0.000001767 0.000000115 0.000000438 40 1 0.000001123 0.000000072 0.000000288 41 1 0.000000665 0.000000061 0.000000152 42 1 -0.000000473 0.000000182 -0.000000635 43 1 -0.000000267 0.000000149 -0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000067 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= -2.27D-12 DEPred=-4.69D-12 R= 4.85D-01 Trust test= 4.85D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00064 0.00279 0.00376 0.00591 0.00997 Eigenvalues --- 0.01207 0.01493 0.01524 0.01710 0.01786 Eigenvalues --- 0.01809 0.01840 0.01892 0.02023 0.02064 Eigenvalues --- 0.02064 0.02118 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02181 0.02200 0.02207 0.02250 Eigenvalues --- 0.02292 0.02358 0.02394 0.02477 0.02504 Eigenvalues --- 0.02547 0.03856 0.04597 0.04745 0.05521 Eigenvalues --- 0.05661 0.06296 0.06553 0.07059 0.07363 Eigenvalues --- 0.07769 0.08380 0.09377 0.11737 0.12783 Eigenvalues --- 0.15307 0.15696 0.15810 0.15945 0.15976 Eigenvalues --- 0.15986 0.16004 0.16005 0.16016 0.16159 Eigenvalues --- 0.16216 0.16484 0.18768 0.20703 0.22044 Eigenvalues --- 0.22613 0.22973 0.23245 0.23656 0.23779 Eigenvalues --- 0.23919 0.24171 0.24281 0.24739 0.24959 Eigenvalues --- 0.25092 0.25116 0.25364 0.25827 0.26214 Eigenvalues --- 0.27306 0.28178 0.31986 0.32925 0.34273 Eigenvalues --- 0.34395 0.34668 0.34958 0.35193 0.35319 Eigenvalues --- 0.35359 0.35378 0.35449 0.35531 0.35748 Eigenvalues --- 0.35801 0.35907 0.36274 0.36713 0.39622 Eigenvalues --- 0.40049 0.40832 0.41167 0.41774 0.42369 Eigenvalues --- 0.43076 0.43621 0.44538 0.45359 0.45554 Eigenvalues --- 0.46439 0.46494 0.46660 0.46854 0.48628 Eigenvalues --- 0.49229 0.51287 0.51507 0.51871 0.52157 Eigenvalues --- 0.53893 0.54014 0.54251 0.55696 0.56708 Eigenvalues --- 0.59863 0.65695 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.92519807D-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: 0.16270 0.83730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002544 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 0.00000 1.92566 A13 2.21581 0.00000 -0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 -0.00000 1.95282 A23 1.95713 0.00000 -0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 -0.00000 0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 -0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 -0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 -0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 -0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 -0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 -0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 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2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 -0.00000 0.00000 2.09947 A63 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 0.00000 -0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 -0.00000 0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 -0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 -0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 0.00000 2.09827 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 -0.00000 0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 -0.00000 0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 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0.00000 -0.00000 -2.40968 D23 -1.31958 0.00000 -0.00000 0.00000 -0.00000 -1.31958 D24 2.84724 0.00000 -0.00000 0.00000 -0.00000 2.84724 D25 0.77051 0.00000 -0.00000 0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 -0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 -0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 -0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D30 1.13927 -0.00000 -0.00001 0.00001 -0.00000 1.13927 D31 -0.97389 -0.00000 -0.00001 0.00001 -0.00000 -0.97390 D32 -3.02264 -0.00000 -0.00001 0.00001 -0.00000 -3.02264 D33 -3.05224 -0.00000 -0.00001 0.00001 -0.00000 -3.05224 D34 1.11778 -0.00000 -0.00001 0.00001 -0.00000 1.11777 D35 -0.93097 -0.00000 -0.00001 0.00001 -0.00000 -0.93097 D36 -0.96497 -0.00000 -0.00001 0.00001 -0.00000 -0.96498 D37 -3.07814 -0.00000 -0.00001 0.00001 -0.00000 -3.07815 D38 1.15630 -0.00000 -0.00001 0.00001 -0.00000 1.15630 D39 -0.04515 0.00000 -0.00000 0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 -0.00000 0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 -0.00000 0.00000 -0.00000 1.99767 D42 -1.08741 -0.00000 -0.00000 0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 -0.00000 0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 -0.00000 0.00000 -0.00000 1.01548 D45 0.10745 0.00000 0.00001 -0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 -0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00001 -0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00001 -0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 -0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 -0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03023 D53 -0.02243 0.00000 0.00000 -0.00000 0.00000 -0.02243 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 0.00000 -0.00000 0.00000 0.05754 D56 -3.12477 -0.00000 -0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 -0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 -0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 -0.00000 -0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 -0.00000 0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 -0.00000 0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D79 -3.08241 0.00000 0.00004 0.00000 0.00004 -3.08237 D80 0.05931 0.00000 0.00004 0.00000 0.00004 0.05935 D81 0.07012 0.00000 0.00004 0.00000 0.00004 0.07016 D82 -3.07135 0.00000 0.00004 0.00000 0.00004 -3.07131 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.092081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349957 7.722737 2 9 0 -0.346561 7.424135 1.450540 3 9 0 2.945780 10.164498 4.810110 4 8 0 2.716799 5.927495 5.037832 5 1 0 1.769446 5.740045 4.989396 6 7 0 5.184292 6.078379 1.635296 7 7 0 4.918866 8.143401 2.522919 8 7 0 4.749766 7.192662 3.469667 9 7 0 1.877532 7.722022 8.748460 10 7 0 -0.094215 9.155843 15.951771 11 6 0 5.177047 7.424499 1.445422 12 6 0 4.907403 5.971738 2.921932 13 6 0 4.409612 7.546438 4.825096 14 6 0 2.907862 7.320050 5.132565 15 6 0 2.009287 8.103232 4.116310 16 6 0 1.192926 7.401874 3.223026 17 6 0 0.433633 8.113251 2.305087 18 6 0 0.410133 9.510216 2.292656 19 6 0 1.248937 10.190776 3.153992 20 6 0 2.043163 9.495837 4.024220 21 6 0 2.555598 7.840711 6.469945 22 6 0 2.199203 7.118595 7.594461 23 6 0 1.758204 5.498296 9.347335 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078320 6.427245 12.140661 27 6 0 0.727833 6.896012 13.397109 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751923 9.170813 12.544484 30 6 0 1.101785 8.691517 11.292743 31 6 0 0.200317 8.759814 14.899015 32 1 0 5.373546 7.889660 0.488792 33 1 0 4.812878 5.059323 3.492473 34 1 0 1.173324 6.319315 3.182823 35 1 0 -0.308274 10.011715 1.644777 36 1 0 2.567371 8.918199 6.597740 37 1 0 1.603932 4.615616 9.953051 38 1 0 1.206855 5.359117 12.003180 39 1 0 0.583173 6.203140 14.218663 40 1 0 0.623773 10.235379 12.707501 41 1 0 1.249768 9.378441 10.467170 42 1 0 4.665289 8.594497 4.965622 43 1 0 4.990887 6.931015 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453891 4.581669 0.966934 0.000000 6 N 6.822969 5.695219 5.637974 4.205775 4.798503 7 N 6.502904 5.421445 3.634439 4.010503 4.666742 8 N 5.294923 5.486620 3.725985 2.862298 3.647188 9 N 2.603167 7.635114 4.755780 4.206359 4.250939 10 N 9.349852 14.606444 11.592910 11.723399 11.632480 11 C 7.254683 5.523610 4.879270 4.604265 5.197007 12 C 5.551417 5.646112 4.999242 3.045938 3.764952 13 C 4.259954 5.832990 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045003 2.347813 3.636402 2.790968 2.492812 17 C 6.330229 1.346786 4.098005 4.178310 3.823875 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722551 3.619622 2.371222 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687538 22 C 1.773307 6.657479 4.193746 2.867573 2.978499 23 C 1.687552 8.396324 6.615904 4.435643 4.364654 24 C 2.561937 8.533847 6.079129 4.901184 4.869136 25 C 3.993163 9.758235 7.082282 6.360724 6.305101 26 C 4.681302 10.830640 8.437502 7.306472 7.217375 27 C 6.060274 12.006404 9.451922 8.647052 8.550489 28 C 6.766359 12.217234 9.305900 9.139237 9.060213 29 C 6.317947 11.284199 8.100677 8.410094 8.359718 30 C 5.009523 10.028605 6.898878 7.026521 6.992077 31 C 8.190556 13.525701 10.549725 10.563978 10.477678 32 H 8.301480 5.819046 5.453690 5.621580 6.153521 33 H 4.985852 6.031719 5.593303 2.745069 3.459283 34 H 4.752290 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100564 2.211804 3.376381 3.650222 37 H 2.420148 9.164327 7.683781 5.207578 5.092112 38 H 4.391922 10.864419 8.823593 7.149758 7.046615 39 H 6.745894 12.860023 10.478317 9.429527 9.316709 40 H 7.153216 11.643187 8.231981 9.042259 9.004985 41 H 4.964349 9.363076 5.957908 6.598403 6.596515 42 H 4.924980 6.232510 2.333623 3.303745 4.066248 43 H 3.900415 6.727621 3.890552 2.531272 3.474707 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941516 6.032877 0.000000 10 N 15.565824 14.369764 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796472 14.315425 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395924 2.484767 3.781251 11.377075 15 C 4.509558 3.317553 2.959309 4.649677 12.066933 16 C 4.494833 3.862983 3.571513 5.576881 12.913330 17 C 5.211342 4.490621 4.564289 6.614753 13.696628 18 C 5.916267 4.716979 5.058540 6.857719 13.673017 19 C 5.891117 4.249515 4.619971 6.147190 12.909621 20 C 5.220408 3.514635 3.596921 5.048990 12.122313 21 C 5.778381 4.610388 3.773064 2.380229 9.932578 22 C 6.745699 5.845283 4.850236 1.341384 8.902515 23 C 8.458730 7.972391 6.809354 2.306046 7.773525 24 C 8.870986 8.025435 7.000422 1.339857 6.859776 25 C 10.293290 9.334203 8.364092 2.437734 5.388475 26 C 11.284654 10.497426 9.447302 3.717824 4.831630 27 C 12.604316 11.720441 10.715318 4.859427 3.508404 28 C 13.016711 11.907749 11.018735 5.060873 2.592660 29 C 12.174541 10.901870 10.111783 4.216135 3.510809 30 C 10.805630 9.580207 8.760985 2.831091 4.832448 31 C 14.420692 13.259428 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970637 16.450026 33 H 2.150705 3.234626 2.134394 6.582676 14.003398 34 H 4.305897 4.218039 3.692689 5.782717 13.141484 35 H 6.755701 5.620029 6.071330 7.777066 14.334170 36 H 6.287981 4.768020 4.186307 2.555839 9.728228 37 H 9.172988 8.867972 7.653216 3.343001 7.712458 38 H 11.127909 10.554933 9.419923 4.077539 5.630212 39 H 13.398768 12.623521 11.570677 5.822841 3.490125 40 H 12.675674 11.249441 10.565014 4.854161 3.493736 41 H 10.216305 8.837349 8.123587 2.468152 5.651255 42 H 4.206101 2.496915 2.051867 4.779400 11.985970 43 H 3.978140 3.230269 2.077207 4.557011 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330719 3.271544 1.549529 0.000000 15 C 4.198693 3.790630 2.563973 1.566392 0.000000 16 C 4.362752 3.991652 3.596470 2.567885 1.398679 17 C 4.869639 4.998119 4.741322 3.840001 2.400691 18 C 5.271764 5.756931 5.124989 4.370419 2.804035 19 C 5.099171 5.589141 4.446907 3.861068 2.421162 20 C 4.556519 4.673134 3.168855 2.590402 1.396058 21 C 5.682522 4.648919 2.495895 1.477757 2.430426 22 C 6.838992 5.521064 3.569081 2.569769 3.619822 23 C 8.822639 7.171290 5.628098 4.733370 5.849133 24 C 9.028174 7.603026 5.678259 4.793892 5.765766 25 C 10.392043 9.027909 6.997615 6.163234 7.040830 26 C 11.497052 9.992713 8.115885 7.297790 8.250203 27 C 12.763918 11.316024 9.351895 8.557746 9.446308 28 C 13.032819 11.759548 9.612707 8.841934 9.599238 29 C 12.075617 10.958814 8.695185 7.937881 8.588063 30 C 10.732326 9.589077 7.354140 6.564346 7.257468 31 C 14.406598 13.167404 10.985185 10.236566 10.953091 32 H 1.081724 3.133031 4.455391 5.288542 4.952043 33 H 3.149141 1.080256 2.850307 3.380809 4.185054 34 H 4.502198 3.759284 3.830986 2.794921 2.180044 35 H 6.068128 6.719809 6.200845 5.454655 3.888686 36 H 5.965562 5.260127 2.901352 2.194710 2.670791 37 H 9.645555 7.885976 6.538920 5.679022 6.811412 38 H 11.467104 9.825396 8.158854 7.344660 8.389087 39 H 13.629052 12.098290 10.231577 9.445043 10.377942 40 H 12.468672 11.501542 9.148513 8.431837 8.959591 41 H 10.031618 9.050665 6.721149 5.953509 6.521998 42 H 3.744676 3.333789 1.087909 2.177300 2.831434 43 H 4.104777 2.767176 1.092800 2.153484 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292115 23 C 6.438191 7.627957 8.226864 7.786926 6.663114 24 C 6.546291 7.628625 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091492 8.425195 7.419270 26 C 8.971468 9.999838 10.340909 9.744409 8.730624 27 C 10.197262 11.162489 11.412444 10.772579 9.815306 28 C 10.436832 11.301122 11.380243 10.647149 9.770812 29 C 9.498064 10.298787 10.263138 9.458790 8.623680 30 C 8.172626 9.030990 9.063676 8.276999 7.373233 31 C 11.796524 12.612672 12.630416 11.878250 11.054365 32 H 5.019119 5.267985 5.524093 5.423175 5.115712 33 H 4.320208 5.469383 6.374494 6.256840 5.257065 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851588 3.900913 2.689138 37 H 7.295574 8.490842 9.168638 8.799752 7.691588 38 H 9.014663 10.111188 10.590593 10.082401 9.026387 39 H 11.077580 12.066655 12.377250 11.780128 10.812034 40 H 9.915036 10.618371 10.442246 9.574046 8.829551 41 H 7.509172 8.299782 8.218579 7.358157 6.492678 42 H 4.064024 5.021649 5.107802 4.183487 2.928173 43 H 4.461472 5.698887 6.166575 5.496192 4.182501 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611915 7.820583 9.862205 10.023057 11.367622 33 H 4.657980 5.281875 6.618394 7.223219 8.667985 34 H 3.876919 4.599329 6.246389 6.584635 7.954139 35 H 6.016417 7.075049 9.163552 8.899605 9.932464 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955105 6.191890 5.917568 4.626287 3.406673 41 H 4.477456 3.776346 4.070388 2.669091 2.149524 42 H 2.698514 3.894954 6.102214 5.911076 7.105122 43 H 2.769090 3.485393 5.213513 5.386459 6.700246 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504146 13.754804 13.975424 12.974609 11.645440 33 H 9.518891 10.870272 11.429841 10.739396 9.370659 34 H 8.958993 10.240248 10.620554 9.795373 8.450046 35 H 11.177418 12.202395 12.116713 10.983386 9.839433 36 H 6.256684 7.328339 7.316421 6.222816 4.923655 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309303 9.459301 9.569009 8.549020 7.262261 43 H 7.710110 8.960134 9.318276 8.507801 7.182843 31 32 33 34 35 31 C 0.000000 32 H 15.335384 0.000000 33 H 12.848290 4.165003 0.000000 34 H 12.007162 5.231219 3.863912 0.000000 35 H 13.322941 6.174342 7.359781 4.265505 0.000000 36 H 8.633609 6.800864 5.438373 4.512119 5.830691 37 H 6.603565 10.700540 7.227260 6.994570 10.089690 38 H 4.578616 12.503843 9.247994 8.872531 11.455950 39 H 2.673208 14.639036 11.586624 11.052219 13.168239 40 H 2.675695 13.317642 11.369120 10.312956 11.104171 41 H 4.596226 10.899085 8.944100 7.901001 8.981267 42 H 10.891998 4.586984 3.832676 4.533061 6.145962 43 H 10.692605 5.132250 2.762296 4.515804 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113440 4.803567 4.303037 4.959897 2.478970 42 H 2.677658 7.076571 8.482669 10.392354 8.886115 43 H 3.315436 6.043047 7.672745 9.782181 9.039121 41 42 43 41 H 0.000000 42 H 6.522836 0.000000 43 H 6.670700 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709590153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000037 0.000021 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2091 680. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2506 1715. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 0.000000009 0.000000114 2 9 -0.000001216 -0.000000300 0.000000609 3 9 -0.000000559 0.000000045 -0.000000210 4 8 -0.000000296 -0.000000012 -0.000000106 5 1 -0.000000351 -0.000000087 0.000000122 6 7 -0.000001055 0.000000065 -0.000000730 7 7 -0.000001094 -0.000000085 -0.000000588 8 7 -0.000000689 0.000000101 -0.000000511 9 7 0.000000415 0.000000015 0.000000044 10 7 0.000001962 0.000000110 0.000000443 11 6 -0.000001184 0.000000034 -0.000000720 12 6 -0.000000923 0.000000137 -0.000000559 13 6 -0.000000459 0.000000091 -0.000000594 14 6 -0.000000342 -0.000000003 -0.000000100 15 6 -0.000000660 -0.000000151 0.000000002 16 6 -0.000000829 -0.000000149 0.000000204 17 6 -0.000001093 -0.000000205 0.000000351 18 6 -0.000001156 -0.000000337 0.000000327 19 6 -0.000001071 -0.000000093 0.000000075 20 6 -0.000000860 -0.000000149 0.000000013 21 6 -0.000000118 -0.000000030 -0.000000108 22 6 0.000000185 0.000000061 0.000000056 23 6 0.000000712 0.000000057 0.000000134 24 6 0.000000667 0.000000026 0.000000120 25 6 0.000000969 0.000000064 0.000000216 26 6 0.000001263 0.000000086 0.000000270 27 6 0.000001514 0.000000104 0.000000351 28 6 0.000001484 0.000000057 0.000000326 29 6 0.000001190 0.000000088 0.000000266 30 6 0.000000941 0.000000053 0.000000195 31 6 0.000001737 0.000000137 0.000000487 32 1 -0.000001477 0.000000014 -0.000000754 33 1 -0.000000626 0.000000045 -0.000000504 34 1 -0.000000776 -0.000000165 0.000000272 35 1 -0.000001350 -0.000000314 0.000000506 36 1 -0.000000153 0.000000031 -0.000000136 37 1 0.000000887 0.000000059 0.000000211 38 1 0.000001294 0.000000084 0.000000280 39 1 0.000001743 0.000000115 0.000000401 40 1 0.000001158 0.000000078 0.000000282 41 1 0.000000704 0.000000045 0.000000158 42 1 -0.000000519 0.000000107 -0.000000613 43 1 -0.000000275 0.000000161 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000025 Search for a local minimum. Step number 30 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 30 DE= 4.32D-11 DEPred=-2.09D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00309 0.00371 0.00651 0.01004 Eigenvalues --- 0.01202 0.01501 0.01526 0.01711 0.01787 Eigenvalues --- 0.01811 0.01829 0.01883 0.02019 0.02063 Eigenvalues --- 0.02064 0.02127 0.02131 0.02138 0.02163 Eigenvalues --- 0.02169 0.02173 0.02201 0.02207 0.02229 Eigenvalues --- 0.02297 0.02357 0.02399 0.02477 0.02505 Eigenvalues --- 0.02539 0.03819 0.04620 0.04751 0.05517 Eigenvalues --- 0.05704 0.06275 0.06561 0.07202 0.07380 Eigenvalues --- 0.07774 0.08381 0.09392 0.12045 0.12786 Eigenvalues --- 0.15287 0.15699 0.15849 0.15940 0.15957 Eigenvalues --- 0.15988 0.16003 0.16005 0.16018 0.16152 Eigenvalues --- 0.16215 0.16475 0.18786 0.20686 0.22043 Eigenvalues --- 0.22617 0.22970 0.23287 0.23637 0.23765 Eigenvalues --- 0.23941 0.24186 0.24319 0.24767 0.24944 Eigenvalues --- 0.25094 0.25129 0.25357 0.25821 0.26181 Eigenvalues --- 0.27324 0.28191 0.32043 0.33013 0.34273 Eigenvalues --- 0.34419 0.34672 0.34957 0.35193 0.35307 Eigenvalues --- 0.35357 0.35373 0.35449 0.35532 0.35753 Eigenvalues --- 0.35791 0.35909 0.36287 0.36710 0.39632 Eigenvalues --- 0.40040 0.40323 0.41099 0.41761 0.42369 Eigenvalues --- 0.43196 0.43624 0.44547 0.45397 0.45568 Eigenvalues --- 0.46448 0.46467 0.46659 0.46886 0.48636 Eigenvalues --- 0.49159 0.51122 0.51392 0.51900 0.52153 Eigenvalues --- 0.53749 0.54073 0.54424 0.55561 0.56738 Eigenvalues --- 0.59853 0.65831 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.10390287D-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: 0.74849 0.25151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000684 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 3.35106 0.00000 -0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 -0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 -0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 -0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A18 1.92079 0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 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2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 -0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 -0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 -0.00000 0.00000 -0.00000 2.07849 A72 2.09827 0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 -0.00000 0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 -0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 -0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 -0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 -0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 -0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 -0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 -0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 -0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33296 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 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1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99767 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 -0.00000 -0.00000 0.00000 0.00000 0.10746 D46 -3.02628 -0.00000 -0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 -0.00000 -0.00000 0.00000 0.00000 -1.94155 D48 1.20790 -0.00000 -0.00000 0.00000 0.00000 1.20790 D49 2.24219 -0.00000 -0.00000 0.00000 0.00000 2.24219 D50 -0.89155 -0.00000 -0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 -0.00000 -0.00000 0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 -0.00000 0.00000 0.00000 -0.03022 D53 -0.02243 0.00000 -0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 -0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 -0.00000 0.00000 0.00000 0.05754 D56 -3.12477 -0.00000 -0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 0.00000 -0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 -0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 -0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 -0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 -0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 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0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.191526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190076 5.349959 7.722737 2 9 0 -0.346561 7.424133 1.450538 3 9 0 2.945772 10.164502 4.810111 4 8 0 2.716800 5.927497 5.037831 5 1 0 1.769448 5.740046 4.989394 6 7 0 5.184297 6.078373 1.635302 7 7 0 4.918867 8.143398 2.522916 8 7 0 4.749766 7.192663 3.469668 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094213 9.155841 15.951772 11 6 0 5.177051 7.424491 1.445423 12 6 0 4.907405 5.971737 2.921939 13 6 0 4.409610 7.546444 4.825096 14 6 0 2.907861 7.320053 5.132564 15 6 0 2.009285 8.103234 4.116309 16 6 0 1.192926 7.401875 3.223025 17 6 0 0.433631 8.113250 2.305085 18 6 0 0.410128 9.510215 2.292654 19 6 0 1.248930 10.190776 3.153991 20 6 0 2.043157 9.495839 4.024220 21 6 0 2.555595 7.840714 6.469945 22 6 0 2.199203 7.118596 7.594460 23 6 0 1.758209 5.498296 9.347335 24 6 0 1.637113 6.842512 9.730232 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078312 6.427243 12.140658 27 6 0 0.727825 6.896010 13.397106 28 6 0 0.562310 8.272382 13.604356 29 6 0 0.751933 9.170813 12.544487 30 6 0 1.101795 8.691517 11.292746 31 6 0 0.200318 8.759812 14.899016 32 1 0 5.373552 7.889649 0.488791 33 1 0 4.812880 5.059324 3.492483 34 1 0 1.173326 6.319315 3.182820 35 1 0 -0.308279 10.011713 1.644775 36 1 0 2.567366 8.918201 6.597739 37 1 0 1.603940 4.615616 9.953051 38 1 0 1.206838 5.359115 12.003175 39 1 0 0.583157 6.203137 14.218658 40 1 0 0.623791 10.235380 12.707506 41 1 0 1.249785 9.378442 10.467175 42 1 0 4.665284 8.594505 4.965616 43 1 0 4.990886 6.931026 5.516175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796375 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581670 0.966934 0.000000 6 N 6.822962 5.695225 5.637983 4.205770 4.798499 7 N 6.502903 5.421445 3.634450 4.010500 4.666740 8 N 5.294920 5.486621 3.725991 2.862295 3.647186 9 N 2.603167 7.635115 4.755779 4.206360 4.250940 10 N 9.349852 14.606447 11.592908 11.723400 11.632482 11 C 7.254680 5.523614 4.879282 4.604261 5.197004 12 C 5.551410 5.646116 4.999248 3.045933 3.764947 13 C 4.259954 5.832989 2.999545 2.351989 3.203206 14 C 3.332490 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045006 2.347812 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068787 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615904 4.435644 4.364656 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758237 7.082281 6.360725 6.305102 26 C 4.681302 10.830638 8.437502 7.306473 7.217375 27 C 6.060274 12.006403 9.451921 8.647053 8.550489 28 C 6.766360 12.217237 9.305899 9.139238 9.060214 29 C 6.317947 11.284206 8.100674 8.410095 8.359721 30 C 5.009524 10.028612 6.898876 7.026522 6.992080 31 C 8.190556 13.525704 10.549724 10.563979 10.477680 32 H 8.301477 5.819051 5.453703 5.621577 6.153518 33 H 4.985842 6.031723 5.593306 2.745064 3.459278 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057007 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164331 7.683781 5.207579 5.092115 38 H 4.391923 10.864414 8.823594 7.149759 7.046613 39 H 6.745894 12.860019 10.478317 9.429528 9.316709 40 H 7.153217 11.643197 8.231979 9.042259 9.004988 41 H 4.964349 9.363087 5.957905 6.598403 6.596519 42 H 4.924983 6.232506 2.333622 3.303745 4.066248 43 H 3.900414 6.727622 3.890550 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941519 6.032877 0.000000 10 N 15.565821 14.369767 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353708 3.395925 2.484767 3.781252 11.377075 15 C 4.509563 3.317557 2.959311 4.649678 12.066933 16 C 4.494837 3.862984 3.571515 5.576882 12.913332 17 C 5.211349 4.490624 4.564291 6.614755 13.696630 18 C 5.916278 4.716984 5.058544 6.857720 13.673019 19 C 5.891128 4.249524 4.619977 6.147191 12.909621 20 C 5.220418 3.514644 3.596927 5.048990 12.122312 21 C 5.778381 4.610391 3.773065 2.380229 9.932578 22 C 6.745696 5.845285 4.850235 1.341384 8.902516 23 C 8.458724 7.972391 6.809352 2.306046 7.773525 24 C 8.870982 8.025436 7.000421 1.339857 6.859777 25 C 10.293287 9.334205 8.364090 2.437734 5.388475 26 C 11.284651 10.497430 9.447303 3.717824 4.831630 27 C 12.604313 11.720445 10.715319 4.859427 3.508404 28 C 13.016708 11.907752 11.018734 5.060872 2.592660 29 C 12.174537 10.901872 10.111780 4.216134 3.510809 30 C 10.805626 9.580209 8.760982 2.831091 4.832449 31 C 14.420689 13.259432 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450030 33 H 2.150705 3.234626 2.134394 6.582669 14.003389 34 H 4.305897 4.218036 3.692688 5.782718 13.141486 35 H 6.755712 5.620035 6.071334 7.777068 14.334173 36 H 6.287983 4.768025 4.186309 2.555839 9.728227 37 H 9.172980 8.867971 7.653212 3.343001 7.712459 38 H 11.127906 10.554937 9.419925 4.077540 5.630212 39 H 13.398765 12.623525 11.570678 5.822842 3.490125 40 H 12.675670 11.249442 10.565011 4.854161 3.493737 41 H 10.216302 8.837350 8.123583 2.468151 5.651255 42 H 4.206101 2.496915 2.051867 4.779404 11.985973 43 H 3.978141 3.230269 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271544 1.549530 0.000000 15 C 4.198698 3.790633 2.563973 1.566392 0.000000 16 C 4.362755 3.991654 3.596469 2.567885 1.398679 17 C 4.869645 4.998124 4.741322 3.840001 2.400691 18 C 5.271774 5.756937 5.124989 4.370419 2.804035 19 C 5.099184 5.589148 4.446907 3.861069 2.421162 20 C 4.556531 4.673140 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838992 5.521060 3.569081 2.569770 3.619823 23 C 8.822637 7.171283 5.628098 4.733370 5.849134 24 C 9.028174 7.603021 5.678259 4.793892 5.765767 25 C 10.392043 9.027904 6.997615 6.163234 7.040830 26 C 11.497053 9.992709 8.115887 7.297791 8.250203 27 C 12.763920 11.316020 9.351897 8.557747 9.446308 28 C 13.032821 11.759543 9.612706 8.841934 9.599239 29 C 12.075618 10.958808 8.695182 7.937881 8.588065 30 C 10.732327 9.589071 7.354137 6.564345 7.257470 31 C 14.406600 13.167399 10.985184 10.236566 10.953092 32 H 1.081724 3.133031 4.455391 5.288544 4.952050 33 H 3.149141 1.080256 2.850307 3.380807 4.185056 34 H 4.502197 3.759284 3.830985 2.794921 2.180044 35 H 6.068139 6.719815 6.200844 5.454655 3.888686 36 H 5.965567 5.260128 2.901352 2.194710 2.670791 37 H 9.645551 7.885968 6.538920 5.679022 6.811413 38 H 11.467105 9.825393 8.158859 7.344661 8.389086 39 H 13.629054 12.098286 10.231580 9.445044 10.377941 40 H 12.468673 11.501536 9.148508 8.431836 8.959593 41 H 10.031618 9.050658 6.721144 5.953508 6.522001 42 H 3.744676 3.333789 1.087909 2.177300 2.831431 43 H 4.104777 2.767177 1.092800 2.153484 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494696 5.664280 6.085209 5.482615 4.292115 23 C 6.438193 7.627960 8.226867 7.786927 6.663115 24 C 6.546292 7.628627 7.996230 7.389757 6.305838 25 C 7.851460 8.844167 9.091494 8.425196 7.419269 26 C 8.971468 9.999837 10.340908 9.744407 8.730623 27 C 10.197262 11.162489 11.412443 10.772578 9.815305 28 C 10.436834 11.301124 11.380246 10.647150 9.770812 29 C 9.498068 10.298792 10.263143 9.458792 8.623680 30 C 8.172630 9.030996 9.063681 8.277001 7.373233 31 C 11.796526 12.612675 12.630419 11.878251 11.054365 32 H 5.019123 5.267992 5.524105 5.423190 5.115725 33 H 4.320210 5.469387 6.374499 6.256845 5.257069 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295576 8.490845 9.168641 8.799753 7.691588 38 H 9.014660 10.111184 10.590590 10.082399 9.026386 39 H 11.077578 12.066653 12.377248 11.780126 10.812033 40 H 9.915042 10.618378 10.442253 9.574050 8.829551 41 H 7.509179 8.299791 8.218587 7.358162 6.492680 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461473 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474753 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748914 6.624626 5.697082 4.225771 32 H 6.611919 7.820585 9.862204 10.023059 11.367625 33 H 4.657976 5.281868 6.618384 7.223211 8.667976 34 H 3.876920 4.599330 6.246391 6.584637 7.954141 35 H 6.016418 7.075051 9.163555 8.899607 9.932466 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698517 3.894956 6.102217 5.911080 7.105125 43 H 2.769088 3.485390 5.213511 5.386456 6.700243 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504148 13.754806 13.975428 12.974612 11.645443 33 H 9.518883 10.870265 11.429832 10.739386 9.370649 34 H 8.958992 10.240248 10.620556 9.795378 8.450050 35 H 11.177416 12.202394 12.116715 10.983392 9.839440 36 H 6.256685 7.328339 7.316420 6.222815 4.923654 37 H 2.888582 4.222474 5.271523 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309310 9.459307 9.569012 8.549020 7.262261 43 H 7.710111 8.960133 9.318272 8.507793 7.182835 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848281 4.165003 0.000000 34 H 12.007165 5.231218 3.863913 0.000000 35 H 13.322944 6.174355 7.359786 4.265505 0.000000 36 H 8.633608 6.800871 5.438371 4.512120 5.830692 37 H 6.603566 10.700537 7.227248 6.994573 10.089693 38 H 4.578616 12.503845 9.247988 8.872528 11.455946 39 H 2.673208 14.639038 11.586617 11.052217 13.168236 40 H 2.675695 13.317645 11.369110 10.312962 11.104180 41 H 4.596226 10.899087 8.944090 7.901008 8.981278 42 H 10.892001 4.586984 3.832676 4.533058 6.145958 43 H 10.692600 5.132249 2.762297 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216638 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545357 6.334782 4.961249 4.306299 0.000000 41 H 4.113438 4.803567 4.303037 4.959897 2.478970 42 H 2.677660 7.076574 8.482678 10.392362 8.886113 43 H 3.315432 6.043045 7.672749 9.782183 9.039110 41 42 43 41 H 0.000000 42 H 6.522832 0.000000 43 H 6.670688 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149107 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706666528 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3338 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2456 2233. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000000030 0.000000164 2 9 -0.000001162 -0.000000280 0.000000620 3 9 -0.000000484 0.000000136 -0.000000078 4 8 -0.000000292 0.000000009 -0.000000031 5 1 -0.000000359 -0.000000075 0.000000150 6 7 -0.000001105 0.000000007 -0.000000718 7 7 -0.000000941 -0.000000017 -0.000000509 8 7 -0.000000864 0.000000140 -0.000000676 9 7 0.000000404 -0.000000053 0.000000129 10 7 0.000001990 0.000000091 0.000000393 11 6 -0.000001310 0.000000076 -0.000000648 12 6 -0.000000757 0.000000130 -0.000000493 13 6 -0.000000455 0.000000019 -0.000000613 14 6 -0.000000357 -0.000000004 -0.000000257 15 6 -0.000000611 -0.000000425 0.000000134 16 6 -0.000000883 -0.000000106 0.000000130 17 6 -0.000001096 -0.000000181 0.000000414 18 6 -0.000001245 -0.000000480 0.000000336 19 6 -0.000001164 0.000000174 -0.000000037 20 6 -0.000000798 -0.000000248 -0.000000135 21 6 -0.000000133 -0.000000037 -0.000000112 22 6 0.000000132 0.000000060 0.000000170 23 6 0.000000693 0.000000106 0.000000066 24 6 0.000000746 0.000000058 0.000000006 25 6 0.000000972 0.000000036 0.000000194 26 6 0.000001284 0.000000102 0.000000234 27 6 0.000001552 -0.000000016 0.000000315 28 6 0.000001521 0.000000003 0.000000242 29 6 0.000001191 0.000000166 0.000000173 30 6 0.000000935 0.000000011 0.000000152 31 6 0.000001639 0.000000233 0.000000729 32 1 -0.000001480 0.000000020 -0.000000758 33 1 -0.000000628 0.000000030 -0.000000521 34 1 -0.000000766 -0.000000163 0.000000286 35 1 -0.000001319 -0.000000305 0.000000515 36 1 -0.000000157 0.000000071 -0.000000128 37 1 0.000000886 0.000000116 0.000000158 38 1 0.000001308 0.000000115 0.000000300 39 1 0.000001758 0.000000122 0.000000429 40 1 0.000001131 0.000000099 0.000000297 41 1 0.000000681 0.000000044 0.000000167 42 1 -0.000000531 0.000000106 -0.000000590 43 1 -0.000000233 0.000000139 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001990 RMS 0.000000628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000053 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= -1.32D-11 DEPred=-2.19D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00313 0.00377 0.00586 0.00982 Eigenvalues --- 0.01202 0.01500 0.01528 0.01708 0.01786 Eigenvalues --- 0.01810 0.01844 0.01873 0.02023 0.02063 Eigenvalues --- 0.02064 0.02118 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02200 0.02206 0.02250 Eigenvalues --- 0.02294 0.02360 0.02400 0.02476 0.02506 Eigenvalues --- 0.02543 0.03821 0.04621 0.04739 0.05518 Eigenvalues --- 0.05619 0.06310 0.06551 0.07210 0.07376 Eigenvalues --- 0.07792 0.08381 0.09367 0.11935 0.12765 Eigenvalues --- 0.15244 0.15693 0.15791 0.15945 0.15955 Eigenvalues --- 0.15986 0.16004 0.16005 0.16019 0.16132 Eigenvalues --- 0.16234 0.16496 0.18696 0.20851 0.22041 Eigenvalues --- 0.22614 0.22969 0.23236 0.23640 0.23773 Eigenvalues --- 0.23916 0.24195 0.24280 0.24713 0.24960 Eigenvalues --- 0.25092 0.25126 0.25360 0.25820 0.26133 Eigenvalues --- 0.27286 0.28219 0.32043 0.32964 0.34260 Eigenvalues --- 0.34430 0.34671 0.34960 0.35192 0.35316 Eigenvalues --- 0.35354 0.35374 0.35448 0.35533 0.35712 Eigenvalues --- 0.35800 0.35910 0.36302 0.36753 0.39650 Eigenvalues --- 0.40029 0.40801 0.41192 0.41809 0.42372 Eigenvalues --- 0.43065 0.43536 0.44484 0.45399 0.45530 Eigenvalues --- 0.46443 0.46537 0.46652 0.46857 0.48636 Eigenvalues --- 0.49148 0.51158 0.51639 0.51960 0.52166 Eigenvalues --- 0.53632 0.54193 0.54346 0.55441 0.56702 Eigenvalues --- 0.59850 0.65758 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.33482656D-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: 0.43097 0.56903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000546 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 3.35106 0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 -0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 -0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 -0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 -0.00000 0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15118 -0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 0.00000 1.95282 A23 1.95713 -0.00000 -0.00000 0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 -0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 0.00000 -0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 -0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 -0.00000 -0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 -0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 -0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 -0.00000 -0.00000 -0.00000 2.09313 A40 2.05409 -0.00000 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2.10565 A59 2.10843 -0.00000 -0.00000 0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 0.00000 2.09600 A65 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 -0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 -0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 0.00000 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0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 -0.00000 0.00000 0.00000 -2.40968 D23 -1.31958 -0.00000 -0.00000 0.00000 -0.00000 -1.31958 D24 2.84724 0.00000 -0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 -0.00000 0.00000 0.00000 0.77051 D26 0.01015 0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 -0.00000 -0.00000 0.00000 -0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 0.00000 0.00000 -3.05224 D34 1.11777 -0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 0.00000 0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 0.00000 0.00000 0.00000 0.00000 1.15630 D39 -0.04515 -0.00000 0.00000 -0.00000 0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 -0.00000 0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 -0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 0.00000 -0.00000 -0.00000 -0.00000 0.10745 D46 -3.02628 0.00000 -0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 -0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 0.00000 -0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 0.00000 -0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 0.00000 -0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 -0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 -0.00000 -0.00000 0.00000 -0.00000 -0.02242 D54 3.05690 -0.00000 -0.00000 0.00000 -0.00000 3.05690 D55 0.05754 -0.00000 -0.00000 0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 -0.00000 0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 -0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 0.00000 0.00497 D76 3.13618 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0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.046338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190074 5.349957 7.722738 2 9 0 -0.346563 7.424133 1.450544 3 9 0 2.945779 10.164498 4.810111 4 8 0 2.716802 5.927494 5.037833 5 1 0 1.769450 5.740044 4.989395 6 7 0 5.184291 6.078380 1.635294 7 7 0 4.918868 8.143402 2.522917 8 7 0 4.749767 7.192663 3.469665 9 7 0 1.877534 7.722022 8.748460 10 7 0 -0.094218 9.155844 15.951770 11 6 0 5.177047 7.424499 1.445420 12 6 0 4.907402 5.971739 2.921930 13 6 0 4.409614 7.546439 4.825095 14 6 0 2.907864 7.320050 5.132565 15 6 0 2.009288 8.103231 4.116311 16 6 0 1.192927 7.401873 3.223028 17 6 0 0.433631 8.113249 2.305090 18 6 0 0.410129 9.510214 2.292660 19 6 0 1.248934 10.190775 3.153995 20 6 0 2.043161 9.495836 4.024222 21 6 0 2.555601 7.840711 6.469946 22 6 0 2.199205 7.118595 7.594461 23 6 0 1.758206 5.498296 9.347335 24 6 0 1.637113 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073658 26 6 0 1.078314 6.427245 12.140659 27 6 0 0.727826 6.896012 13.397107 28 6 0 0.562308 8.272384 13.604355 29 6 0 0.751928 9.170814 12.544485 30 6 0 1.101790 8.691517 11.292744 31 6 0 0.200314 8.759815 14.899014 32 1 0 5.373547 7.889660 0.488790 33 1 0 4.812876 5.059324 3.492471 34 1 0 1.173325 6.319314 3.182824 35 1 0 -0.308279 10.011712 1.644781 36 1 0 2.567374 8.918198 6.597740 37 1 0 1.603933 4.615616 9.953051 38 1 0 1.206844 5.359116 12.003177 39 1 0 0.583161 6.203140 14.218660 40 1 0 0.623781 10.235381 12.707502 41 1 0 1.249778 9.378442 10.467172 42 1 0 4.665290 8.594499 4.965619 43 1 0 4.990890 6.931018 5.516171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076520 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453889 4.581669 0.966934 0.000000 6 N 6.822970 5.695219 5.637975 4.205774 4.798501 7 N 6.502906 5.421447 3.634442 4.010504 4.666742 8 N 5.294925 5.486620 3.725986 2.862298 3.647187 9 N 2.603167 7.635111 4.755779 4.206359 4.250940 10 N 9.349852 14.606438 11.592908 11.723400 11.632481 11 C 7.254685 5.523612 4.879272 4.604265 5.197006 12 C 5.551418 5.646111 4.999242 3.045936 3.764949 13 C 4.259957 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621811 2.367952 2.466497 2.530702 16 C 5.045002 2.347812 3.636403 2.790968 2.492811 17 C 6.330227 1.346786 4.098005 4.178310 3.823873 18 C 7.068359 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619622 2.371223 4.886619 4.842380 20 C 5.557780 4.077567 1.370931 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657477 4.193746 2.867573 2.978500 23 C 1.687552 8.396321 6.615903 4.435643 4.364655 24 C 2.561937 8.533844 6.079128 4.901184 4.869137 25 C 3.993162 9.758230 7.082280 6.360725 6.305101 26 C 4.681302 10.830633 8.437501 7.306473 7.217375 27 C 6.060273 12.006397 9.451921 8.647052 8.550489 28 C 6.766359 12.217229 9.305899 9.139237 9.060214 29 C 6.317947 11.284196 8.100674 8.410094 8.359720 30 C 5.009523 10.028603 6.898876 7.026521 6.992079 31 C 8.190556 13.525696 10.549724 10.563979 10.477679 32 H 8.301482 5.819050 5.453692 5.621581 6.153520 33 H 4.985852 6.031716 5.593302 2.745066 3.459278 34 H 4.752289 2.555676 4.535979 2.444770 1.988622 35 H 8.057002 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100564 2.211803 3.376381 3.650223 37 H 2.420148 9.164323 7.683780 5.207579 5.092113 38 H 4.391922 10.864411 8.823593 7.149759 7.046614 39 H 6.745894 12.860015 10.478316 9.429527 9.316709 40 H 7.153216 11.643186 8.231979 9.042259 9.004987 41 H 4.964349 9.363076 5.957906 6.598403 6.596517 42 H 4.924982 6.232509 2.333623 3.303745 4.066248 43 H 3.900418 6.727621 3.890552 2.531273 3.474707 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352342 0.000000 9 N 8.014570 6.941517 6.032878 0.000000 10 N 15.565826 14.369766 13.532229 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531194 12 C 1.320407 2.208045 1.347412 6.796473 14.315427 13 C 3.595852 2.432227 1.441545 4.672799 12.111052 14 C 4.353707 3.395925 2.484767 3.781252 11.377075 15 C 4.509558 3.317555 2.959309 4.649676 12.066931 16 C 4.494833 3.862986 3.571514 5.576879 12.913327 17 C 5.211342 4.490624 4.564289 6.614751 13.696623 18 C 5.916269 4.716982 5.058541 6.857716 13.673011 19 C 5.891118 4.249519 4.619973 6.147188 12.909616 20 C 5.220410 3.514638 3.596922 5.048988 12.122310 21 C 5.778381 4.610389 3.773064 2.380229 9.932578 22 C 6.745699 5.845285 4.850236 1.341384 8.902516 23 C 8.458732 7.972393 6.809356 2.306046 7.773525 24 C 8.870987 8.025436 7.000423 1.339857 6.859777 25 C 10.293292 9.334204 8.364093 2.437734 5.388476 26 C 11.284656 10.497429 9.447305 3.717824 4.831630 27 C 12.604318 11.720444 10.715321 4.859427 3.508404 28 C 13.016713 11.907750 11.018736 5.060872 2.592660 29 C 12.174541 10.901871 10.111783 4.216135 3.510809 30 C 10.805630 9.580207 8.760985 2.831091 4.832449 31 C 14.420693 13.259430 12.400948 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450028 33 H 2.150705 3.234626 2.134394 6.582675 14.003399 34 H 4.305897 4.218040 3.692689 5.782716 13.141482 35 H 6.755702 5.620033 6.071331 7.777063 14.334164 36 H 6.287981 4.768021 4.186307 2.555839 9.728228 37 H 9.172989 8.867974 7.653218 3.343001 7.712458 38 H 11.127912 10.554937 9.419927 4.077540 5.630212 39 H 13.398771 12.623524 11.570680 5.822841 3.490125 40 H 12.675673 11.249441 10.565014 4.854161 3.493737 41 H 10.216304 8.837349 8.123586 2.468152 5.651256 42 H 4.206101 2.496915 2.051867 4.779402 11.985972 43 H 3.978141 3.230268 2.077207 4.557013 11.819894 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330720 3.271543 1.549529 0.000000 15 C 4.198694 3.790629 2.563973 1.566392 0.000000 16 C 4.362754 3.991650 3.596470 2.567885 1.398679 17 C 4.869641 4.998118 4.741322 3.840001 2.400690 18 C 5.271767 5.756931 5.124990 4.370419 2.804035 19 C 5.099175 5.589142 4.446907 3.861069 2.421163 20 C 4.556522 4.673134 3.168855 2.590402 1.396058 21 C 5.682523 4.648918 2.495896 1.477757 2.430426 22 C 6.838993 5.521064 3.569082 2.569770 3.619821 23 C 8.822641 7.171291 5.628100 4.733370 5.849132 24 C 9.028176 7.603027 5.678261 4.793892 5.765765 25 C 10.392044 9.027910 6.997617 6.163234 7.040828 26 C 11.497055 9.992715 8.115888 7.297790 8.250201 27 C 12.763921 11.316026 9.351898 8.557747 9.446306 28 C 13.032821 11.759549 9.612709 8.841934 9.599236 29 C 12.075617 10.958814 8.695185 7.937881 8.588061 30 C 10.732327 9.589076 7.354140 6.564345 7.257466 31 C 14.406600 13.167406 10.985187 10.236566 10.953090 32 H 1.081724 3.133031 4.455391 5.288543 4.952046 33 H 3.149141 1.080256 2.850307 3.380807 4.185051 34 H 4.502199 3.759282 3.830986 2.794922 2.180044 35 H 6.068131 6.719808 6.200845 5.454655 3.888686 36 H 5.965562 5.260127 2.901352 2.194710 2.670791 37 H 9.645556 7.885977 6.538923 5.679022 6.811410 38 H 11.467107 9.825399 8.158859 7.344661 8.389084 39 H 13.629055 12.098293 10.231581 9.445044 10.377939 40 H 12.468672 11.501541 9.148512 8.431836 8.959590 41 H 10.031617 9.050663 6.721148 5.953508 6.521997 42 H 3.744676 3.333789 1.087909 2.177300 2.831433 43 H 4.104777 2.767177 1.092800 2.153484 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367857 0.000000 21 C 3.548511 4.682206 4.983975 4.269158 2.997266 22 C 4.494693 5.664277 6.085206 5.482613 4.292114 23 C 6.438189 7.627954 8.226861 7.786924 6.663112 24 C 6.546288 7.628622 7.996225 7.389753 6.305836 25 C 7.851456 8.844161 9.091488 8.425192 7.419267 26 C 8.971465 9.999832 10.340903 9.744404 8.730621 27 C 10.197258 11.162484 11.412437 10.772574 9.815303 28 C 10.436829 11.301117 11.380239 10.647145 9.770809 29 C 9.498062 10.298784 10.263135 9.458786 8.623677 30 C 8.172625 9.030988 9.063673 8.276996 7.373230 31 C 11.796522 12.612668 12.630411 11.878246 11.054362 32 H 5.019122 5.267989 5.524098 5.423180 5.115715 33 H 4.320205 5.469380 6.374492 6.256839 5.257064 34 H 1.083483 2.129734 3.399516 3.872307 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946774 4.860828 4.851588 3.900912 2.689138 37 H 7.295571 8.490839 9.168635 8.799749 7.691586 38 H 9.014658 10.111181 10.590586 10.082397 9.026384 39 H 11.077575 12.066648 12.377243 11.780123 10.812031 40 H 9.915036 10.618369 10.442244 9.574043 8.829548 41 H 7.509172 8.299782 8.218578 7.358155 6.492677 42 H 4.064023 5.021648 5.107802 4.183487 2.928173 43 H 4.461472 5.698888 6.166575 5.496192 4.182501 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748914 6.624626 5.697082 4.225771 32 H 6.611916 7.820585 9.862207 10.023059 11.367624 33 H 4.657978 5.281874 6.618394 7.223219 8.667985 34 H 3.876919 4.599328 6.246387 6.584633 7.954137 35 H 6.016416 7.075048 9.163549 8.899601 9.932459 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911079 7.105124 43 H 2.769090 3.485395 5.213516 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504149 13.754806 13.975426 12.974610 11.645441 33 H 9.518893 10.870274 11.429842 10.739395 9.370658 34 H 8.958989 10.240245 10.620552 9.795372 8.450045 35 H 11.177411 12.202387 12.116707 10.983382 9.839430 36 H 6.256684 7.328339 7.316421 6.222815 4.923655 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309307 9.459305 9.569011 8.549020 7.262262 43 H 7.710115 8.960138 9.318279 8.507801 7.182844 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848291 4.165003 0.000000 34 H 12.007160 5.231221 3.863908 0.000000 35 H 13.322935 6.174347 7.359778 4.265505 0.000000 36 H 8.633609 6.800865 5.438372 4.512120 5.830691 37 H 6.603566 10.700542 7.227260 6.994568 10.089686 38 H 4.578616 12.503846 9.247997 8.872526 11.455942 39 H 2.673208 14.639039 11.586627 11.052215 13.168231 40 H 2.675695 13.317642 11.369119 10.312956 11.104168 41 H 4.596226 10.899084 8.944098 7.901002 8.981267 42 H 10.892000 4.586984 3.832676 4.533061 6.145961 43 H 10.692607 5.132249 2.762297 4.515804 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677658 7.076574 8.482675 10.392359 8.886115 43 H 3.315435 6.043051 7.672752 9.782187 9.039120 41 42 43 41 H 0.000000 42 H 6.522834 0.000000 43 H 6.670698 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709172312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2929 855. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 0.000000054 0.000000002 2 9 -0.000001257 -0.000000339 0.000000537 3 9 -0.000000747 -0.000000096 -0.000000340 4 8 -0.000000331 -0.000000047 -0.000000097 5 1 -0.000000298 -0.000000072 0.000000144 6 7 -0.000001098 0.000000032 -0.000000556 7 7 -0.000001024 0.000000139 -0.000000732 8 7 -0.000000721 -0.000000015 -0.000000596 9 7 0.000000442 0.000000050 -0.000000051 10 7 0.000001952 0.000000134 0.000000505 11 6 -0.000001234 0.000000072 -0.000000664 12 6 -0.000000838 -0.000000049 -0.000000630 13 6 -0.000000532 0.000000080 -0.000000425 14 6 -0.000000407 0.000000048 -0.000000056 15 6 -0.000000676 0.000000071 -0.000000006 16 6 -0.000000769 -0.000000164 0.000000297 17 6 -0.000001125 -0.000000304 0.000000342 18 6 -0.000001145 -0.000000164 0.000000342 19 6 -0.000000904 -0.000000285 0.000000273 20 6 -0.000000753 -0.000000055 -0.000000026 21 6 -0.000000122 -0.000000008 -0.000000129 22 6 0.000000204 0.000000094 -0.000000076 23 6 0.000000695 0.000000025 0.000000165 24 6 0.000000644 0.000000043 0.000000285 25 6 0.000000959 0.000000088 0.000000229 26 6 0.000001266 0.000000097 0.000000271 27 6 0.000001503 0.000000198 0.000000383 28 6 0.000001474 0.000000126 0.000000372 29 6 0.000001171 0.000000020 0.000000347 30 6 0.000000922 0.000000047 0.000000241 31 6 0.000001791 0.000000043 0.000000250 32 1 -0.000001480 0.000000015 -0.000000737 33 1 -0.000000618 0.000000109 -0.000000538 34 1 -0.000000779 -0.000000188 0.000000257 35 1 -0.000001388 -0.000000303 0.000000470 36 1 -0.000000149 -0.000000030 -0.000000129 37 1 0.000000877 -0.000000002 0.000000258 38 1 0.000001304 0.000000061 0.000000276 39 1 0.000001753 0.000000110 0.000000392 40 1 0.000001160 0.000000048 0.000000266 41 1 0.000000702 0.000000052 0.000000143 42 1 -0.000000514 0.000000106 -0.000000628 43 1 -0.000000253 0.000000158 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000033 Search for a local minimum. Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 DE= -3.37D-11 DEPred=-3.05D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00305 0.00376 0.00617 0.00980 Eigenvalues --- 0.01205 0.01503 0.01527 0.01711 0.01786 Eigenvalues --- 0.01811 0.01851 0.01879 0.02021 0.02063 Eigenvalues --- 0.02064 0.02127 0.02129 0.02132 0.02169 Eigenvalues --- 0.02169 0.02175 0.02200 0.02207 0.02227 Eigenvalues --- 0.02295 0.02367 0.02398 0.02477 0.02506 Eigenvalues --- 0.02542 0.03843 0.04612 0.04749 0.05511 Eigenvalues --- 0.05655 0.06253 0.06561 0.07170 0.07397 Eigenvalues --- 0.07800 0.08381 0.09395 0.11941 0.12748 Eigenvalues --- 0.15285 0.15708 0.15837 0.15948 0.15955 Eigenvalues --- 0.15988 0.16004 0.16005 0.16019 0.16131 Eigenvalues --- 0.16236 0.16499 0.18779 0.20661 0.22043 Eigenvalues --- 0.22618 0.22967 0.23256 0.23628 0.23758 Eigenvalues --- 0.23938 0.24210 0.24305 0.24757 0.24944 Eigenvalues --- 0.25092 0.25131 0.25374 0.25824 0.26191 Eigenvalues --- 0.27329 0.28221 0.32064 0.33022 0.34243 Eigenvalues --- 0.34426 0.34678 0.34956 0.35195 0.35307 Eigenvalues --- 0.35359 0.35374 0.35449 0.35533 0.35738 Eigenvalues --- 0.35794 0.35913 0.36308 0.36719 0.39606 Eigenvalues --- 0.40083 0.40608 0.41112 0.41780 0.42370 Eigenvalues --- 0.43111 0.43725 0.44578 0.45425 0.45563 Eigenvalues --- 0.46429 0.46451 0.46666 0.46854 0.48704 Eigenvalues --- 0.49144 0.51072 0.51563 0.51889 0.52132 Eigenvalues --- 0.53732 0.54186 0.54352 0.55459 0.56836 Eigenvalues --- 0.59879 0.65841 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.65093335D-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= 5.21528144D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 -0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 -0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31958 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77051 D26 0.01015 -0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05224 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10745 0.00000 0.00000 0.00000 0.00000 0.10746 D46 -3.02628 -0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07001 0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08238 -0.00000 0.00000 -0.00002 -0.00002 -3.08240 D80 0.05934 -0.00000 0.00000 -0.00002 -0.00002 0.05932 D81 0.07015 -0.00000 0.00000 -0.00003 -0.00003 0.07013 D82 -3.07131 -0.00000 0.00000 -0.00002 -0.00002 -3.07134 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.354438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190080 5.349958 7.722739 2 9 0 -0.346559 7.424122 1.450537 3 9 0 2.945766 10.164502 4.810110 4 8 0 2.716803 5.927497 5.037833 5 1 0 1.769451 5.740043 4.989396 6 7 0 5.184296 6.078381 1.635300 7 7 0 4.918867 8.143404 2.522917 8 7 0 4.749766 7.192668 3.469667 9 7 0 1.877531 7.722022 8.748460 10 7 0 -0.094213 9.155843 15.951772 11 6 0 5.177051 7.424500 1.445423 12 6 0 4.907405 5.971743 2.921936 13 6 0 4.409610 7.546447 4.825096 14 6 0 2.907861 7.320053 5.132564 15 6 0 2.009283 8.103231 4.116309 16 6 0 1.192926 7.401869 3.223025 17 6 0 0.433630 8.113242 2.305084 18 6 0 0.410124 9.510207 2.292652 19 6 0 1.248925 10.190771 3.153989 20 6 0 2.043152 9.495836 4.024219 21 6 0 2.555595 7.840713 6.469945 22 6 0 2.199204 7.118596 7.594461 23 6 0 1.758213 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078293 6.427242 12.140655 27 6 0 0.727806 6.896009 13.397102 28 6 0 0.562311 8.272383 13.604356 29 6 0 0.751953 9.170815 12.544492 30 6 0 1.101814 8.691518 11.292751 31 6 0 0.200319 8.759814 14.899016 32 1 0 5.373552 7.889659 0.488792 33 1 0 4.812880 5.059329 3.492479 34 1 0 1.173329 6.319310 3.182821 35 1 0 -0.308283 10.011703 1.644771 36 1 0 2.567363 8.918201 6.597739 37 1 0 1.603948 4.615615 9.953053 38 1 0 1.206803 5.359112 12.003168 39 1 0 0.583123 6.203136 14.218651 40 1 0 0.623825 10.235383 12.707514 41 1 0 1.249819 9.378444 10.467183 42 1 0 4.665281 8.594508 4.965617 43 1 0 4.990887 6.931030 5.516175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822964 5.695219 5.637980 4.205772 4.798500 7 N 6.502904 5.421446 3.634448 4.010503 4.666742 8 N 5.294921 5.486619 3.725989 2.862296 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606449 11.592907 11.723400 11.632482 11 C 7.254682 5.523612 4.879279 4.604264 5.197006 12 C 5.551412 5.646110 4.999245 3.045933 3.764947 13 C 4.259954 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371222 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615904 4.435643 4.364655 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758238 7.082280 6.360725 6.305102 26 C 4.681303 10.830632 8.437502 7.306473 7.217372 27 C 6.060274 12.006398 9.451922 8.647053 8.550486 28 C 6.766360 12.217238 9.305898 9.139237 9.060215 29 C 6.317948 11.284215 8.100672 8.410094 8.359724 30 C 5.009524 10.028621 6.898874 7.026521 6.992083 31 C 8.190557 13.525706 10.549722 10.563979 10.477680 32 H 8.301479 5.819051 5.453700 5.621580 6.153521 33 H 4.985844 6.031715 5.593304 2.745063 3.459276 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057008 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650222 37 H 2.420148 9.164332 7.683781 5.207579 5.092114 38 H 4.391923 10.864401 8.823596 7.149759 7.046608 39 H 6.745895 12.860009 10.478317 9.429528 9.316704 40 H 7.153217 11.643211 8.231975 9.042259 9.004993 41 H 4.964349 9.363103 5.957902 6.598404 6.596525 42 H 4.924982 6.232506 2.333622 3.303745 4.066248 43 H 3.900415 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032877 0.000000 10 N 15.565822 14.369765 13.532225 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353707 3.395926 2.484767 3.781251 11.377074 15 C 4.509560 3.317558 2.959310 4.649678 12.066933 16 C 4.494833 3.862986 3.571513 5.576882 12.913332 17 C 5.211343 4.490625 4.564289 6.614756 13.696632 18 C 5.916271 4.716983 5.058541 6.857721 13.673020 19 C 5.891122 4.249522 4.619974 6.147192 12.909622 20 C 5.220413 3.514643 3.596924 5.048990 12.122312 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745697 5.845285 4.850235 1.341384 8.902515 23 C 8.458726 7.972392 6.809352 2.306046 7.773526 24 C 8.870983 8.025436 7.000421 1.339857 6.859777 25 C 10.293288 9.334205 8.364091 2.437734 5.388475 26 C 11.284655 10.497433 9.447307 3.717825 4.831630 27 C 12.604317 11.720448 10.715322 4.859428 3.508404 28 C 13.016709 11.907750 11.018734 5.060872 2.592660 29 C 12.174534 10.901867 10.111776 4.216134 3.510809 30 C 10.805623 9.580204 8.760978 2.831090 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305895 4.218039 3.692687 5.782719 13.141487 35 H 6.755704 5.620034 6.071331 7.777070 14.334175 36 H 6.287982 4.768024 4.186308 2.555839 9.728226 37 H 9.172982 8.867971 7.653213 3.343001 7.712460 38 H 11.127915 10.554945 9.419934 4.077541 5.630212 39 H 13.398771 12.623530 11.570684 5.822842 3.490125 40 H 12.675665 11.249434 10.565004 4.854160 3.493737 41 H 10.216295 8.837341 8.123575 2.468150 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985970 43 H 3.978141 3.230268 2.077207 4.557009 11.819887 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271543 1.549530 0.000000 15 C 4.198697 3.790630 2.563973 1.566392 0.000000 16 C 4.362755 3.991650 3.596469 2.567885 1.398679 17 C 4.869643 4.998118 4.741321 3.840001 2.400691 18 C 5.271770 5.756931 5.124988 4.370419 2.804035 19 C 5.099179 5.589143 4.446906 3.861069 2.421162 20 C 4.556527 4.673136 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569081 2.569769 3.619823 23 C 8.822638 7.171285 5.628098 4.733370 5.849135 24 C 9.028175 7.603022 5.678260 4.793892 5.765767 25 C 10.392044 9.027906 6.997615 6.163234 7.040831 26 C 11.497057 9.992715 8.115892 7.297791 8.250201 27 C 12.763923 11.316025 9.351901 8.557747 9.446306 28 C 13.032820 11.759544 9.612706 8.841934 9.599239 29 C 12.075614 10.958806 8.695177 7.937880 8.588067 30 C 10.732323 9.589068 7.354132 6.564344 7.257472 31 C 14.406599 13.167400 10.985183 10.236565 10.953092 32 H 1.081724 3.133031 4.455391 5.288545 4.952049 33 H 3.149141 1.080256 2.850307 3.380806 4.185051 34 H 4.502198 3.759280 3.830985 2.794921 2.180044 35 H 6.068134 6.719809 6.200844 5.454655 3.888686 36 H 5.965566 5.260127 2.901352 2.194710 2.670792 37 H 9.645552 7.885970 6.538920 5.679022 6.811413 38 H 11.467113 9.825402 8.158868 7.344663 8.389083 39 H 13.629059 12.098294 10.231586 9.445045 10.377939 40 H 12.468666 11.501531 9.148500 8.431834 8.959597 41 H 10.031610 9.050652 6.721134 5.953506 6.522006 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104777 2.767178 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682208 4.983977 4.269159 2.997266 22 C 4.494696 5.664281 6.085210 5.482616 4.292115 23 C 6.438193 7.627960 8.226867 7.786928 6.663115 24 C 6.546293 7.628628 7.996231 7.389757 6.305839 25 C 7.851460 8.844168 9.091495 8.425197 7.419270 26 C 8.971464 9.999832 10.340903 9.744405 8.730622 27 C 10.197259 11.162484 11.412439 10.772576 9.815303 28 C 10.436835 11.301125 11.380247 10.647151 9.770812 29 C 9.498072 10.298799 10.263150 9.458797 8.623682 30 C 8.172635 9.031003 9.063689 8.277007 7.373236 31 C 11.796527 12.612676 12.630420 11.878252 11.054365 32 H 5.019123 5.267991 5.524102 5.423185 5.115721 33 H 4.320204 5.469380 6.374492 6.256840 5.257065 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295576 8.490846 9.168642 8.799754 7.691589 38 H 9.014652 10.111174 10.590581 10.082394 9.026383 39 H 11.077572 12.066645 12.377241 11.780121 10.812031 40 H 9.915050 10.618389 10.442265 9.574057 8.829555 41 H 7.509189 8.299805 8.218601 7.358171 6.492684 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733106 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474752 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611918 7.820585 9.862205 10.023059 11.367624 33 H 4.657975 5.281869 6.618386 7.223213 8.667978 34 H 3.876920 4.599330 6.246391 6.584637 7.954141 35 H 6.016419 7.075052 9.163556 8.899609 9.932468 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212418 4.849468 2.716038 2.748067 2.167592 39 H 8.161786 6.879657 5.060369 4.654631 3.405784 40 H 6.955102 6.191889 5.917569 4.626287 3.406673 41 H 4.477452 3.776345 4.070390 2.669091 2.149524 42 H 2.698516 3.894955 6.102216 5.911079 7.105124 43 H 2.769088 3.485391 5.213512 5.386457 6.700244 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504152 13.754809 13.975426 12.974607 11.645438 33 H 9.518890 10.870271 11.429834 10.739385 9.370648 34 H 8.958988 10.240245 10.620557 9.795382 8.450056 35 H 11.177411 12.202389 12.116717 10.983401 9.839449 36 H 6.256686 7.328340 7.316420 6.222813 4.923652 37 H 2.888582 4.222475 5.271525 5.309548 4.319712 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309314 9.459311 9.569010 8.549013 7.262254 43 H 7.710119 8.960140 9.318272 8.507787 7.182829 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007165 5.231220 3.863906 0.000000 35 H 13.322946 6.174351 7.359779 4.265506 0.000000 36 H 8.633607 6.800869 5.438370 4.512120 5.830693 37 H 6.603567 10.700538 7.227250 6.994573 10.089695 38 H 4.578616 12.503852 9.247999 8.872520 11.455936 39 H 2.673208 14.639043 11.586625 11.052211 13.168228 40 H 2.675695 13.317638 11.369106 10.312970 11.104194 41 H 4.596226 10.899080 8.944085 7.901018 8.981294 42 H 10.891999 4.586983 3.832677 4.533058 6.145957 43 H 10.692600 5.132249 2.762299 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613388 2.216637 0.000000 39 H 8.329891 4.664507 2.451473 0.000000 40 H 6.545354 6.334784 4.961248 4.306299 0.000000 41 H 4.113435 4.803569 4.303038 4.959897 2.478970 42 H 2.677659 7.076573 8.482688 10.392368 8.886102 43 H 3.315433 6.043046 7.672763 9.782193 9.039101 41 42 43 41 H 0.000000 42 H 6.522819 0.000000 43 H 6.670676 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149108 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707567865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3210. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3308 3249. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3210. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3224 1005. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000000034 0.000000129 2 9 -0.000001194 -0.000000293 0.000000604 3 9 -0.000000613 0.000000006 -0.000000217 4 8 -0.000000321 -0.000000025 -0.000000059 5 1 -0.000000330 -0.000000075 0.000000150 6 7 -0.000001087 -0.000000022 -0.000000707 7 7 -0.000000998 -0.000000031 -0.000000591 8 7 -0.000000817 0.000000039 -0.000000597 9 7 0.000000389 0.000000001 0.000000118 10 7 0.000001959 0.000000126 0.000000483 11 6 -0.000001260 0.000000115 -0.000000696 12 6 -0.000000797 0.000000171 -0.000000512 13 6 -0.000000478 0.000000043 -0.000000522 14 6 -0.000000327 0.000000010 -0.000000235 15 6 -0.000000639 -0.000000226 0.000000100 16 6 -0.000000862 -0.000000129 0.000000159 17 6 -0.000001096 -0.000000291 0.000000365 18 6 -0.000001191 -0.000000313 0.000000354 19 6 -0.000001046 -0.000000039 0.000000102 20 6 -0.000000763 -0.000000082 -0.000000055 21 6 -0.000000115 -0.000000022 -0.000000161 22 6 0.000000156 0.000000024 0.000000168 23 6 0.000000687 0.000000114 0.000000087 24 6 0.000000711 0.000000023 0.000000114 25 6 0.000000982 0.000000064 0.000000168 26 6 0.000001280 0.000000071 0.000000238 27 6 0.000001526 0.000000118 0.000000368 28 6 0.000001484 0.000000075 0.000000354 29 6 0.000001169 0.000000091 0.000000286 30 6 0.000000936 0.000000024 0.000000182 31 6 0.000001739 0.000000104 0.000000402 32 1 -0.000001478 0.000000010 -0.000000762 33 1 -0.000000629 0.000000064 -0.000000523 34 1 -0.000000778 -0.000000168 0.000000279 35 1 -0.000001362 -0.000000313 0.000000493 36 1 -0.000000161 0.000000071 -0.000000134 37 1 0.000000888 0.000000099 0.000000168 38 1 0.000001308 0.000000108 0.000000288 39 1 0.000001761 0.000000116 0.000000396 40 1 0.000001143 0.000000070 0.000000269 41 1 0.000000685 0.000000046 0.000000152 42 1 -0.000000505 0.000000111 -0.000000593 43 1 -0.000000264 0.000000149 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 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= 4.00D-11 DEPred=-1.35D-12 R=-2.95D+01 Trust test=-2.95D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00307 0.00379 0.00603 0.00968 Eigenvalues --- 0.01206 0.01502 0.01529 0.01708 0.01786 Eigenvalues --- 0.01810 0.01850 0.01878 0.02022 0.02063 Eigenvalues --- 0.02064 0.02119 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02176 0.02200 0.02207 0.02237 Eigenvalues --- 0.02294 0.02364 0.02402 0.02476 0.02507 Eigenvalues --- 0.02545 0.03835 0.04630 0.04743 0.05511 Eigenvalues --- 0.05620 0.06307 0.06555 0.07209 0.07399 Eigenvalues --- 0.07807 0.08381 0.09388 0.11894 0.12747 Eigenvalues --- 0.15252 0.15708 0.15824 0.15945 0.15950 Eigenvalues --- 0.15987 0.16004 0.16005 0.16020 0.16121 Eigenvalues --- 0.16227 0.16496 0.18712 0.20788 0.22042 Eigenvalues --- 0.22620 0.22965 0.23261 0.23624 0.23765 Eigenvalues --- 0.23935 0.24205 0.24315 0.24739 0.24956 Eigenvalues --- 0.25092 0.25133 0.25375 0.25818 0.26133 Eigenvalues --- 0.27313 0.28245 0.32062 0.33030 0.34249 Eigenvalues --- 0.34411 0.34677 0.34958 0.35196 0.35313 Eigenvalues --- 0.35358 0.35378 0.35448 0.35534 0.35750 Eigenvalues --- 0.35805 0.35916 0.36305 0.36721 0.39646 Eigenvalues --- 0.40053 0.40887 0.41112 0.41807 0.42374 Eigenvalues --- 0.43066 0.43554 0.44578 0.45422 0.45571 Eigenvalues --- 0.46449 0.46509 0.46667 0.46858 0.48647 Eigenvalues --- 0.49159 0.51151 0.51545 0.51996 0.52167 Eigenvalues --- 0.53608 0.54166 0.54420 0.55454 0.56812 Eigenvalues --- 0.59874 0.65855 1.26349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-7.62054023D-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= 5.24227236D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005188 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 -0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09313 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 -0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 -0.00001 -0.00001 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31958 D24 2.84724 0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 0.00000 0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 0.00000 0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 0.00000 0.00000 0.00000 0.00000 1.15629 D39 -0.04515 -0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99766 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 0.00000 0.00000 0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02243 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 -0.00000 -3.11994 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00001 0.00001 -3.12857 D78 0.00263 0.00000 0.00000 0.00001 0.00001 0.00264 D79 -3.08240 0.00000 0.00000 0.00008 0.00008 -3.08232 D80 0.05932 0.00000 0.00000 0.00008 0.00008 0.05940 D81 0.07013 0.00000 0.00000 0.00009 0.00009 0.07022 D82 -3.07134 0.00000 0.00000 0.00009 0.00009 -3.07125 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00001 0.00001 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00001 -0.00001 3.13562 D94 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.610870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190051 5.349959 7.722733 2 9 0 -0.346551 7.424162 1.450525 3 9 0 2.945791 10.164499 4.810115 4 8 0 2.716781 5.927496 5.037829 5 1 0 1.769427 5.740053 4.989391 6 7 0 5.184288 6.078361 1.635304 7 7 0 4.918877 8.143385 2.522925 8 7 0 4.749763 7.192649 3.469672 9 7 0 1.877527 7.722024 8.748460 10 7 0 -0.094204 9.155836 15.951778 11 6 0 5.177057 7.424481 1.445429 12 6 0 4.907391 5.971723 2.921939 13 6 0 4.409607 7.546428 4.825100 14 6 0 2.907854 7.320050 5.132563 15 6 0 2.009289 8.103240 4.116306 16 6 0 1.192928 7.401889 3.223018 17 6 0 0.433642 8.113271 2.305076 18 6 0 0.410152 9.510237 2.292647 19 6 0 1.248956 10.190790 3.153988 20 6 0 2.043174 9.495845 4.024219 21 6 0 2.555590 7.840712 6.469944 22 6 0 2.199192 7.118597 7.594459 23 6 0 1.758189 5.498298 9.347332 24 6 0 1.637106 6.842514 9.730232 25 6 0 1.268093 7.316333 11.073659 26 6 0 1.078384 6.427249 12.140676 27 6 0 0.727900 6.896014 13.397125 28 6 0 0.562314 8.272380 13.604359 29 6 0 0.751864 9.170807 12.544474 30 6 0 1.101724 8.691512 11.292731 31 6 0 0.200325 8.759808 14.899020 32 1 0 5.373566 7.889639 0.488800 33 1 0 4.812855 5.059309 3.492479 34 1 0 1.173318 6.319330 3.182813 35 1 0 -0.308248 10.011741 1.644764 36 1 0 2.567369 8.918199 6.597739 37 1 0 1.603908 4.615619 9.953047 38 1 0 1.206972 5.359126 12.003204 39 1 0 0.583291 6.203145 14.218690 40 1 0 0.623667 10.235368 12.707481 41 1 0 1.249658 9.378434 10.467147 42 1 0 4.665290 8.594486 4.965625 43 1 0 4.990875 6.931002 5.516180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076529 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453893 4.581669 0.966934 0.000000 6 N 6.822963 5.695218 5.637980 4.205773 4.798503 7 N 6.502902 5.421445 3.634447 4.010503 4.666744 8 N 5.294919 5.486618 3.725989 2.862297 3.647188 9 N 2.603168 7.635123 4.755779 4.206360 4.250941 10 N 9.349850 14.606461 11.592913 11.723399 11.632481 11 C 7.254680 5.523610 4.879278 4.604265 5.197008 12 C 5.551410 5.646110 4.999245 3.045935 3.764950 13 C 4.259951 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530704 16 C 5.045008 2.347813 3.636403 2.790968 2.492814 17 C 6.330235 1.346786 4.098005 4.178310 3.823876 18 C 7.068366 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619622 2.371223 4.886618 4.842381 20 C 5.557783 4.077567 1.370931 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687538 22 C 1.773307 6.657485 4.193745 2.867573 2.978500 23 C 1.687551 8.396335 6.615903 4.435643 4.364656 24 C 2.561937 8.533860 6.079127 4.901184 4.869138 25 C 3.993162 9.758249 7.082281 6.360724 6.305103 26 C 4.681301 10.830679 8.437498 7.306472 7.217386 27 C 6.060272 12.006442 9.451919 8.647052 8.550498 28 C 6.766358 12.217250 9.305902 9.139237 9.060214 29 C 6.317946 11.284192 8.100682 8.410094 8.359712 30 C 5.009523 10.028594 6.898883 7.026521 6.992070 31 C 8.190554 13.525719 10.549728 10.563978 10.477679 32 H 8.301478 5.819048 5.453699 5.621581 6.153523 33 H 4.985843 6.031715 5.593304 2.745064 3.459279 34 H 4.752294 2.555676 4.535978 2.444769 1.988625 35 H 8.057011 2.595142 4.542197 6.111035 5.809525 36 H 3.760362 6.100565 2.211802 3.376381 3.650221 37 H 2.420148 9.164338 7.683780 5.207579 5.092115 38 H 4.391920 10.864477 8.823584 7.149757 7.046634 39 H 6.745892 12.860076 10.478312 9.429527 9.316724 40 H 7.153215 11.643164 8.231991 9.042259 9.004973 41 H 4.964349 9.363042 5.957918 6.598403 6.596498 42 H 4.924978 6.232506 2.333623 3.303745 4.066248 43 H 3.900410 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941516 6.032875 0.000000 10 N 15.565820 14.369765 13.532224 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796468 14.315419 13 C 3.595852 2.432227 1.441545 4.672795 12.111047 14 C 4.353708 3.395926 2.484767 3.781252 11.377076 15 C 4.509559 3.317557 2.959309 4.649681 12.066940 16 C 4.494833 3.862985 3.571512 5.576887 12.913341 17 C 5.211342 4.490623 4.564288 6.614761 13.696643 18 C 5.916270 4.716982 5.058540 6.857727 13.673033 19 C 5.891121 4.249521 4.619973 6.147196 12.909634 20 C 5.220412 3.514641 3.596924 5.048993 12.122321 21 C 5.778381 4.610390 3.773064 2.380229 9.932579 22 C 6.745696 5.845284 4.850233 1.341384 8.902516 23 C 8.458724 7.972388 6.809348 2.306046 7.773522 24 C 8.870980 8.025432 7.000417 1.339857 6.859776 25 C 10.293285 9.334201 8.364087 2.437734 5.388475 26 C 11.284636 10.497412 9.447284 3.717822 4.831630 27 C 12.604301 11.720429 10.715302 4.859426 3.508404 28 C 13.016707 11.907749 11.018731 5.060873 2.592660 29 C 12.174547 10.901883 10.111792 4.216137 3.510808 30 C 10.805637 9.580220 8.760995 2.831094 4.832448 31 C 14.420688 13.259429 12.400943 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970638 16.450028 33 H 2.150705 3.234626 2.134394 6.582669 14.003388 34 H 4.305895 4.218038 3.692686 5.782723 13.141493 35 H 6.755703 5.620032 6.071330 7.777076 14.334191 36 H 6.287982 4.768023 4.186308 2.555839 9.728231 37 H 9.172982 8.867969 7.653211 3.343001 7.712453 38 H 11.127880 10.554906 9.419891 4.077536 5.630213 39 H 13.398745 12.623501 11.570653 5.822840 3.490125 40 H 12.675689 11.249463 10.565033 4.854164 3.493736 41 H 10.216323 8.837374 8.123611 2.468157 5.651255 42 H 4.206100 2.496915 2.051867 4.779399 11.985969 43 H 3.978141 3.230268 2.077207 4.557004 11.819882 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271543 1.549530 0.000000 15 C 4.198696 3.790630 2.563972 1.566392 0.000000 16 C 4.362753 3.991649 3.596468 2.567885 1.398679 17 C 4.869641 4.998117 4.741321 3.840001 2.400691 18 C 5.271768 5.756931 5.124988 4.370419 2.804035 19 C 5.099178 5.589143 4.446906 3.861069 2.421163 20 C 4.556526 4.673136 3.168855 2.590402 1.396058 21 C 5.682524 4.648917 2.495895 1.477757 2.430427 22 C 6.838992 5.521060 3.569078 2.569769 3.619825 23 C 8.822636 7.171282 5.628093 4.733369 5.849137 24 C 9.028172 7.603019 5.678254 4.793891 5.765771 25 C 10.392040 9.027902 6.997610 6.163234 7.040835 26 C 11.497038 9.992693 8.115864 7.297787 8.250215 27 C 12.763906 11.316006 9.351878 8.557744 9.446320 28 C 13.032818 11.759542 9.612703 8.841935 9.599245 29 C 12.075627 10.958819 8.695195 7.937884 8.588063 30 C 10.732337 9.589083 7.354152 6.564349 7.257466 31 C 14.406598 13.167398 10.985181 10.236567 10.953098 32 H 1.081724 3.133031 4.455391 5.288544 4.952048 33 H 3.149142 1.080256 2.850307 3.380807 4.185051 34 H 4.502197 3.759280 3.830984 2.794921 2.180044 35 H 6.068132 6.719808 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901353 2.194710 2.670791 37 H 9.645551 7.885969 6.538916 5.679021 6.811415 38 H 11.467078 9.825363 8.158820 7.344653 8.389102 39 H 13.629033 12.098264 10.231551 9.445040 10.377957 40 H 12.468691 11.501556 9.148533 8.431842 8.959587 41 H 10.031639 9.050683 6.721177 5.953515 6.521989 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767178 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997267 22 C 4.494699 5.664284 6.085213 5.482618 4.292117 23 C 6.438198 7.627966 8.226873 7.786932 6.663117 24 C 6.546299 7.628636 7.996239 7.389763 6.305842 25 C 7.851467 8.844177 9.091505 8.425204 7.419275 26 C 8.971492 9.999869 10.340939 9.744429 8.730635 27 C 10.197285 11.162520 11.412474 10.772600 9.815317 28 C 10.436842 11.301136 11.380258 10.647161 9.770819 29 C 9.498060 10.298782 10.263135 9.458789 8.623681 30 C 8.172620 9.030982 9.063669 8.276995 7.373232 31 C 11.796535 12.612687 12.630432 11.878263 11.054373 32 H 5.019122 5.267989 5.524100 5.423184 5.115720 33 H 4.320204 5.469380 6.374492 6.256840 5.257064 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295581 8.490851 9.168646 8.799757 7.691591 38 H 9.014696 10.111234 10.590636 10.082429 9.026400 39 H 11.077611 12.066697 12.377292 11.780156 10.812048 40 H 9.915024 10.618353 10.442230 9.574038 8.829549 41 H 7.509152 8.299754 8.218552 7.358140 6.492672 42 H 4.064021 5.021645 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531216 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028036 4.733103 3.021234 2.508955 1.401779 27 C 7.226254 5.990424 4.406351 3.778310 2.422183 28 C 7.420200 6.334784 5.219955 4.267149 2.795817 29 C 6.474758 5.550583 4.972095 3.758265 2.422573 30 C 5.108509 4.166019 3.796332 2.479280 1.402422 31 C 8.800076 7.748914 6.624623 5.697081 4.225770 32 H 6.611918 7.820584 9.862203 10.023056 11.367622 33 H 4.657976 5.281868 6.618383 7.223209 8.667975 34 H 3.876921 4.599333 6.246396 6.584642 7.954147 35 H 6.016419 7.075055 9.163563 8.899617 9.932479 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841377 3.490301 1.081580 2.238261 2.943196 38 H 6.212408 4.849461 2.716039 2.748065 2.167591 39 H 8.161781 6.879653 5.060368 4.654630 3.405784 40 H 6.955111 6.191893 5.917565 4.626287 3.406673 41 H 4.477463 3.776349 4.070386 2.669091 2.149524 42 H 2.698515 3.894952 6.102210 5.911073 7.105118 43 H 2.769088 3.485388 5.213504 5.386449 6.700236 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504134 13.754794 13.975425 12.974620 11.645452 33 H 9.518867 10.870251 11.429831 10.739397 9.370662 34 H 8.959016 10.240270 10.620563 9.795368 8.450038 35 H 11.177455 12.202432 12.116731 10.983382 9.839425 36 H 6.256681 7.328337 7.316423 6.222822 4.923662 37 H 2.888581 4.222472 5.271518 5.309539 4.319705 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309282 9.459283 9.569007 8.549035 7.262278 43 H 7.710078 8.960105 9.318267 8.507811 7.182857 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848280 4.165003 0.000000 34 H 12.007172 5.231219 3.863906 0.000000 35 H 13.322961 6.174349 7.359778 4.265505 0.000000 36 H 8.633612 6.800869 5.438371 4.512120 5.830692 37 H 6.603560 10.700537 7.227249 6.994577 10.089700 38 H 4.578617 12.503820 9.247958 8.872566 11.456003 39 H 2.673208 14.639019 11.586595 11.052250 13.168290 40 H 2.675694 13.317662 11.369131 10.312942 11.104151 41 H 4.596226 10.899107 8.944115 7.900979 8.981236 42 H 10.891997 4.586984 3.832676 4.533058 6.145959 43 H 10.692596 5.132249 2.762298 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613376 2.216643 0.000000 39 H 8.329885 4.664506 2.451474 0.000000 40 H 6.545369 6.334774 4.961249 4.306299 0.000000 41 H 4.113453 4.803561 4.303037 4.959897 2.478971 42 H 2.677660 7.076568 8.482632 10.392326 8.886143 43 H 3.315435 6.043041 7.672692 9.782140 9.039146 41 42 43 41 H 0.000000 42 H 6.522872 0.000000 43 H 6.670735 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149112 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707435509 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000073 0.000042 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2345 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1102 490. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 0.000000061 -0.000000008 2 9 -0.000001248 -0.000000321 0.000000579 3 9 -0.000000706 -0.000000053 -0.000000323 4 8 -0.000000336 -0.000000039 -0.000000055 5 1 -0.000000311 -0.000000088 0.000000124 6 7 -0.000001088 0.000000034 -0.000000617 7 7 -0.000001057 0.000000098 -0.000000645 8 7 -0.000000703 0.000000055 -0.000000592 9 7 0.000000435 0.000000048 -0.000000034 10 7 0.000001965 0.000000116 0.000000460 11 6 -0.000001231 -0.000000001 -0.000000655 12 6 -0.000000861 0.000000028 -0.000000621 13 6 -0.000000464 0.000000110 -0.000000511 14 6 -0.000000376 0.000000002 -0.000000128 15 6 -0.000000721 0.000000001 -0.000000040 16 6 -0.000000790 -0.000000181 0.000000291 17 6 -0.000001080 -0.000000256 0.000000364 18 6 -0.000001148 -0.000000176 0.000000348 19 6 -0.000000997 -0.000000282 0.000000160 20 6 -0.000000753 -0.000000043 0.000000026 21 6 -0.000000131 0.000000052 -0.000000050 22 6 0.000000176 0.000000043 -0.000000095 23 6 0.000000703 -0.000000005 0.000000188 24 6 0.000000675 0.000000065 0.000000195 25 6 0.000000955 0.000000065 0.000000228 26 6 0.000001245 0.000000086 0.000000335 27 6 0.000001517 0.000000075 0.000000327 28 6 0.000001479 0.000000118 0.000000351 29 6 0.000001197 0.000000054 0.000000262 30 6 0.000000925 0.000000115 0.000000246 31 6 0.000001745 0.000000107 0.000000417 32 1 -0.000001484 0.000000017 -0.000000729 33 1 -0.000000612 0.000000075 -0.000000544 34 1 -0.000000769 -0.000000178 0.000000239 35 1 -0.000001355 -0.000000306 0.000000493 36 1 -0.000000143 -0.000000034 -0.000000121 37 1 0.000000870 0.000000007 0.000000251 38 1 0.000001293 0.000000070 0.000000288 39 1 0.000001751 0.000000106 0.000000401 40 1 0.000001163 0.000000072 0.000000273 41 1 0.000000707 0.000000044 0.000000162 42 1 -0.000000522 0.000000088 -0.000000608 43 1 -0.000000272 0.000000148 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 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= -1.36D-11 DEPred=-8.61D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00307 0.00383 0.00609 0.00959 Eigenvalues --- 0.01203 0.01504 0.01528 0.01709 0.01786 Eigenvalues --- 0.01810 0.01843 0.01880 0.02022 0.02063 Eigenvalues --- 0.02064 0.02119 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02176 0.02200 0.02207 0.02230 Eigenvalues --- 0.02296 0.02367 0.02402 0.02476 0.02507 Eigenvalues --- 0.02544 0.03851 0.04627 0.04749 0.05507 Eigenvalues --- 0.05626 0.06273 0.06559 0.07199 0.07412 Eigenvalues --- 0.07810 0.08381 0.09392 0.11900 0.12735 Eigenvalues --- 0.15259 0.15708 0.15833 0.15943 0.15952 Eigenvalues --- 0.15988 0.16003 0.16005 0.16020 0.16118 Eigenvalues --- 0.16223 0.16515 0.18754 0.20732 0.22042 Eigenvalues --- 0.22623 0.22961 0.23234 0.23610 0.23756 Eigenvalues --- 0.23936 0.24227 0.24313 0.24750 0.24952 Eigenvalues --- 0.25091 0.25135 0.25377 0.25819 0.26159 Eigenvalues --- 0.27329 0.28256 0.32055 0.33067 0.34240 Eigenvalues --- 0.34402 0.34678 0.34959 0.35196 0.35311 Eigenvalues --- 0.35356 0.35372 0.35448 0.35535 0.35748 Eigenvalues --- 0.35804 0.35917 0.36286 0.36710 0.39614 Eigenvalues --- 0.40064 0.40688 0.41123 0.41754 0.42375 Eigenvalues --- 0.43095 0.43607 0.44580 0.45434 0.45606 Eigenvalues --- 0.46448 0.46465 0.46673 0.46850 0.48666 Eigenvalues --- 0.49148 0.51012 0.51503 0.51984 0.52143 Eigenvalues --- 0.53601 0.54176 0.54398 0.55451 0.56842 Eigenvalues --- 0.59856 0.65905 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.04952478D-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: 0.48754 0.51246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002733 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 3.35107 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 0.00000 2.72413 R13 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 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1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.854021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190067 5.349958 7.722736 2 9 0 -0.346558 7.424141 1.450536 3 9 0 2.945781 10.164499 4.810112 4 8 0 2.716795 5.927496 5.037832 5 1 0 1.769442 5.740047 4.989394 6 7 0 5.184290 6.078373 1.635298 7 7 0 4.918872 8.143396 2.522920 8 7 0 4.749765 7.192659 3.469668 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094213 9.155841 15.951773 11 6 0 5.177052 7.424492 1.445424 12 6 0 4.907397 5.971734 2.921934 13 6 0 4.409610 7.546437 4.825097 14 6 0 2.907860 7.320050 5.132564 15 6 0 2.009287 8.103234 4.116309 16 6 0 1.192927 7.401878 3.223024 17 6 0 0.433635 8.113256 2.305084 18 6 0 0.410137 9.510221 2.292653 19 6 0 1.248941 10.190779 3.153991 20 6 0 2.043164 9.495839 4.024220 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758202 5.498297 9.347334 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078336 6.427246 12.140665 27 6 0 0.727849 6.896012 13.397113 28 6 0 0.562310 8.272383 13.604357 29 6 0 0.751909 9.170812 12.544482 30 6 0 1.101771 8.691515 11.292741 31 6 0 0.200319 8.759812 14.899017 32 1 0 5.373556 7.889652 0.488794 33 1 0 4.812867 5.059320 3.492475 34 1 0 1.173323 6.319319 3.182820 35 1 0 -0.308268 10.011721 1.644773 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603927 4.615617 9.953050 38 1 0 1.206883 5.359119 12.003185 39 1 0 0.583202 6.203141 14.218669 40 1 0 0.623747 10.235376 12.707496 41 1 0 1.249742 9.378439 10.467165 42 1 0 4.665288 8.594496 4.965620 43 1 0 4.990884 6.931015 5.516175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822966 5.695218 5.637977 4.205773 4.798501 7 N 6.502905 5.421447 3.634445 4.010504 4.666743 8 N 5.294921 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349851 14.606448 11.592910 11.723399 11.632481 11 C 7.254683 5.523612 4.879276 4.604265 5.197007 12 C 5.551413 5.646109 4.999243 3.045935 3.764948 13 C 4.259954 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347812 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615903 4.435643 4.364655 24 C 2.561937 8.533851 6.079128 4.901184 4.869137 25 C 3.993162 9.758238 7.082281 6.360724 6.305102 26 C 4.681302 10.830650 8.437501 7.306472 7.217378 27 C 6.060273 12.006413 9.451921 8.647052 8.550492 28 C 6.766359 12.217238 9.305900 9.139237 9.060214 29 C 6.317947 11.284198 8.100677 8.410094 8.359718 30 C 5.009523 10.028603 6.898879 7.026521 6.992076 31 C 8.190556 13.525706 10.549725 10.563978 10.477679 32 H 8.301480 5.819051 5.453696 5.621581 6.153522 33 H 4.985846 6.031713 5.593303 2.745063 3.459276 34 H 4.752291 2.555676 4.535978 2.444770 1.988623 35 H 8.057006 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164330 7.683780 5.207579 5.092114 38 H 4.391922 10.864433 8.823591 7.149758 7.046620 39 H 6.745894 12.860036 10.478315 9.429527 9.316714 40 H 7.153216 11.643182 8.231983 9.042259 9.004983 41 H 4.964349 9.363069 5.957910 6.598403 6.596512 42 H 4.924981 6.232507 2.333623 3.303745 4.066248 43 H 3.900414 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941517 6.032877 0.000000 10 N 15.565823 14.369766 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395926 2.484767 3.781251 11.377075 15 C 4.509558 3.317557 2.959309 4.649678 12.066934 16 C 4.494832 3.862986 3.571513 5.576882 12.913333 17 C 5.211342 4.490625 4.564289 6.614756 13.696632 18 C 5.916269 4.716983 5.058540 6.857721 13.673021 19 C 5.891119 4.249521 4.619973 6.147192 12.909624 20 C 5.220411 3.514641 3.596923 5.048991 12.122314 21 C 5.778380 4.610390 3.773064 2.380229 9.932578 22 C 6.745698 5.845285 4.850235 1.341384 8.902516 23 C 8.458728 7.972391 6.809352 2.306046 7.773524 24 C 8.870984 8.025435 7.000421 1.339857 6.859776 25 C 10.293288 9.334203 8.364091 2.437734 5.388475 26 C 11.284649 10.497424 9.447298 3.717824 4.831630 27 C 12.604312 11.720440 10.715315 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060873 2.592660 29 C 12.174542 10.901875 10.111785 4.216135 3.510809 30 C 10.805631 9.580212 8.760987 2.831092 4.832448 31 C 14.420690 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003393 34 H 4.305895 4.218040 3.692687 5.782719 13.141487 35 H 6.755702 5.620034 6.071331 7.777069 14.334176 36 H 6.287981 4.768023 4.186308 2.555839 9.728229 37 H 9.172985 8.867972 7.653214 3.343001 7.712457 38 H 11.127901 10.554928 9.419915 4.077539 5.630212 39 H 13.398761 12.623517 11.570671 5.822841 3.490125 40 H 12.675677 11.249448 10.565019 4.854162 3.493736 41 H 10.216309 8.837357 8.123593 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985971 43 H 3.978141 3.230268 2.077207 4.557009 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271543 1.549530 0.000000 15 C 4.198696 3.790629 2.563973 1.566392 0.000000 16 C 4.362754 3.991649 3.596469 2.567885 1.398679 17 C 4.869642 4.998117 4.741321 3.840001 2.400691 18 C 5.271769 5.756930 5.124989 4.370419 2.804035 19 C 5.099177 5.589141 4.446906 3.861069 2.421162 20 C 4.556525 4.673134 3.168855 2.590402 1.396058 21 C 5.682524 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569080 2.569769 3.619823 23 C 8.822639 7.171286 5.628097 4.733369 5.849134 24 C 9.028174 7.603023 5.678258 4.793892 5.765767 25 C 10.392043 9.027906 6.997614 6.163234 7.040831 26 C 11.497049 9.992707 8.115880 7.297789 8.250206 27 C 12.763916 11.316018 9.351891 8.557746 9.446311 28 C 13.032820 11.759546 9.612706 8.841934 9.599240 29 C 12.075621 10.958814 8.695187 7.937882 8.588063 30 C 10.732330 9.589077 7.354143 6.564347 7.257467 31 C 14.406599 13.167402 10.985184 10.236566 10.953093 32 H 1.081724 3.133031 4.455391 5.288544 4.952048 33 H 3.149141 1.080256 2.850307 3.380806 4.185050 34 H 4.502199 3.759280 3.830985 2.794921 2.180044 35 H 6.068133 6.719807 6.200844 5.454655 3.888686 36 H 5.965564 5.260127 2.901352 2.194710 2.670791 37 H 9.645554 7.885972 6.538920 5.679022 6.811413 38 H 11.467098 9.825387 8.158847 7.344659 8.389091 39 H 13.629048 12.098282 10.231571 9.445042 10.377946 40 H 12.468678 11.501545 9.148518 8.431838 8.959590 41 H 10.031624 9.050668 6.721156 5.953510 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767178 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494696 5.664280 6.085210 5.482615 4.292115 23 C 6.438193 7.627960 8.226867 7.786928 6.663115 24 C 6.546293 7.628628 7.996231 7.389758 6.305839 25 C 7.851461 8.844168 9.091496 8.425197 7.419270 26 C 8.971474 9.999846 10.340916 9.744413 8.730626 27 C 10.197268 11.162497 11.412451 10.772584 9.815308 28 C 10.436835 11.301126 11.380247 10.647152 9.770814 29 C 9.498063 10.298786 10.263138 9.458790 8.623680 30 C 8.172625 9.030989 9.063675 8.276998 7.373232 31 C 11.796527 12.612676 12.630421 11.878253 11.054367 32 H 5.019123 5.267991 5.524100 5.423183 5.115719 33 H 4.320202 5.469378 6.374490 6.256838 5.257063 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295576 8.490845 9.168640 8.799753 7.691588 38 H 9.014671 10.111199 10.590604 10.082408 9.026390 39 H 11.077588 12.066665 12.377261 11.780135 10.812037 40 H 9.915034 10.618367 10.442243 9.574044 8.829550 41 H 7.509168 8.299776 8.218573 7.358153 6.492676 42 H 4.064021 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611918 7.820585 9.862205 10.023058 11.367624 33 H 4.657976 5.281870 6.618388 7.223214 8.667980 34 H 3.876920 4.599330 6.246391 6.584637 7.954141 35 H 6.016418 7.075051 9.163555 8.899609 9.932468 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654631 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485392 5.213511 5.386456 6.700244 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504144 13.754802 13.975426 12.974614 11.645445 33 H 9.518883 10.870265 11.429836 10.739394 9.370657 34 H 8.958999 10.240254 10.620557 9.795373 8.450044 35 H 11.177427 12.202404 12.116718 10.983386 9.839432 36 H 6.256683 7.328339 7.316421 6.222817 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309300 9.459299 9.569010 8.549025 7.262267 43 H 7.710103 8.960127 9.318273 8.507803 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848285 4.165003 0.000000 34 H 12.007165 5.231221 3.863905 0.000000 35 H 13.322946 6.174350 7.359776 4.265505 0.000000 36 H 8.633610 6.800868 5.438371 4.512120 5.830692 37 H 6.603564 10.700539 7.227254 6.994572 10.089693 38 H 4.578616 12.503838 9.247983 8.872540 11.455963 39 H 2.673208 14.639033 11.586614 11.052227 13.168252 40 H 2.675695 13.317649 11.369121 10.312953 11.104167 41 H 4.596226 10.899092 8.944102 7.900996 8.981261 42 H 10.891999 4.586983 3.832676 4.533059 6.145959 43 H 10.692602 5.132249 2.762299 4.515804 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113443 4.803565 4.303037 4.959897 2.478971 42 H 2.677659 7.076572 8.482662 10.392349 8.886123 43 H 3.315434 6.043046 7.672733 9.782171 9.039126 41 42 43 41 H 0.000000 42 H 6.522846 0.000000 43 H 6.670707 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708369892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000039 -0.000022 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1716 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1958 1841. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 0.000000046 0.000000021 2 9 -0.000001249 -0.000000330 0.000000560 3 9 -0.000000660 -0.000000029 -0.000000270 4 8 -0.000000328 -0.000000026 -0.000000084 5 1 -0.000000310 -0.000000082 0.000000144 6 7 -0.000001102 0.000000042 -0.000000623 7 7 -0.000001027 0.000000082 -0.000000695 8 7 -0.000000737 0.000000048 -0.000000580 9 7 0.000000433 0.000000060 -0.000000014 10 7 0.000001963 0.000000117 0.000000464 11 6 -0.000001235 0.000000044 -0.000000656 12 6 -0.000000820 0.000000010 -0.000000615 13 6 -0.000000505 0.000000083 -0.000000460 14 6 -0.000000400 0.000000026 -0.000000125 15 6 -0.000000680 -0.000000047 -0.000000005 16 6 -0.000000796 -0.000000165 0.000000267 17 6 -0.000001077 -0.000000203 0.000000380 18 6 -0.000001146 -0.000000199 0.000000365 19 6 -0.000001019 -0.000000274 0.000000135 20 6 -0.000000794 -0.000000083 -0.000000035 21 6 -0.000000115 0.000000007 -0.000000101 22 6 0.000000193 0.000000048 -0.000000031 23 6 0.000000686 0.000000007 0.000000162 24 6 0.000000669 0.000000059 0.000000207 25 6 0.000000963 0.000000078 0.000000225 26 6 0.000001268 0.000000078 0.000000291 27 6 0.000001522 0.000000116 0.000000355 28 6 0.000001482 0.000000100 0.000000342 29 6 0.000001177 0.000000063 0.000000287 30 6 0.000000923 0.000000067 0.000000209 31 6 0.000001746 0.000000107 0.000000414 32 1 -0.000001482 0.000000015 -0.000000736 33 1 -0.000000619 0.000000075 -0.000000528 34 1 -0.000000774 -0.000000176 0.000000259 35 1 -0.000001352 -0.000000320 0.000000496 36 1 -0.000000153 -0.000000006 -0.000000128 37 1 0.000000878 0.000000017 0.000000244 38 1 0.000001306 0.000000073 0.000000278 39 1 0.000001755 0.000000108 0.000000402 40 1 0.000001153 0.000000070 0.000000271 41 1 0.000000698 0.000000047 0.000000150 42 1 -0.000000508 0.000000102 -0.000000613 43 1 -0.000000264 0.000000145 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000015 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= 4.09D-12 DEPred=-6.85D-12 R=-5.97D-01 Trust test=-5.97D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00309 0.00381 0.00601 0.00952 Eigenvalues --- 0.01207 0.01503 0.01528 0.01707 0.01786 Eigenvalues --- 0.01812 0.01858 0.01878 0.02023 0.02064 Eigenvalues --- 0.02064 0.02116 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02177 0.02200 0.02207 0.02236 Eigenvalues --- 0.02294 0.02368 0.02403 0.02476 0.02507 Eigenvalues --- 0.02546 0.03850 0.04632 0.04748 0.05505 Eigenvalues --- 0.05624 0.06303 0.06559 0.07200 0.07415 Eigenvalues --- 0.07807 0.08381 0.09393 0.11814 0.12724 Eigenvalues --- 0.15225 0.15712 0.15833 0.15946 0.15950 Eigenvalues --- 0.15987 0.16003 0.16005 0.16021 0.16110 Eigenvalues --- 0.16227 0.16513 0.18736 0.20815 0.22041 Eigenvalues --- 0.22623 0.22959 0.23233 0.23604 0.23755 Eigenvalues --- 0.23932 0.24220 0.24315 0.24740 0.24958 Eigenvalues --- 0.25089 0.25135 0.25386 0.25817 0.26121 Eigenvalues --- 0.27336 0.28281 0.32052 0.33057 0.34230 Eigenvalues --- 0.34405 0.34681 0.34961 0.35197 0.35313 Eigenvalues --- 0.35357 0.35374 0.35448 0.35536 0.35740 Eigenvalues --- 0.35812 0.35917 0.36283 0.36721 0.39629 Eigenvalues --- 0.40106 0.40842 0.41163 0.41780 0.42377 Eigenvalues --- 0.43007 0.43549 0.44588 0.45428 0.45566 Eigenvalues --- 0.46451 0.46474 0.46670 0.46841 0.48638 Eigenvalues --- 0.49195 0.51026 0.51522 0.51991 0.52162 Eigenvalues --- 0.53588 0.54182 0.54406 0.55451 0.56842 Eigenvalues --- 0.59873 0.65919 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.66655890D-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= 5.36172502D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 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 3.35106 -0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 -0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99766 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 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-3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08236 0.00000 0.00000 0.00002 0.00002 -3.08234 D80 0.05936 0.00000 0.00000 0.00002 0.00002 0.05938 D81 0.07017 0.00000 0.00000 0.00002 0.00002 0.07019 D82 -3.07129 0.00000 0.00000 0.00002 0.00002 -3.07127 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.904498D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190058 5.349959 7.722734 2 9 0 -0.346551 7.424152 1.450524 3 9 0 2.945783 10.164500 4.810114 4 8 0 2.716785 5.927497 5.037830 5 1 0 1.769431 5.740051 4.989391 6 7 0 5.184290 6.078365 1.635305 7 7 0 4.918877 8.143389 2.522924 8 7 0 4.749763 7.192653 3.469672 9 7 0 1.877526 7.722024 8.748460 10 7 0 -0.094204 9.155837 15.951778 11 6 0 5.177058 7.424484 1.445430 12 6 0 4.907393 5.971727 2.921940 13 6 0 4.409606 7.546433 4.825100 14 6 0 2.907854 7.320051 5.132564 15 6 0 2.009286 8.103238 4.116306 16 6 0 1.192928 7.401884 3.223018 17 6 0 0.433641 8.113264 2.305075 18 6 0 0.410146 9.510230 2.292645 19 6 0 1.248949 10.190785 3.153986 20 6 0 2.043167 9.495843 4.024218 21 6 0 2.555589 7.840713 6.469944 22 6 0 2.199193 7.118597 7.594459 23 6 0 1.758195 5.498297 9.347333 24 6 0 1.637108 6.842514 9.730232 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078363 6.427247 12.140671 27 6 0 0.727879 6.896012 13.397120 28 6 0 0.562315 8.272380 13.604360 29 6 0 0.751886 9.170808 12.544479 30 6 0 1.101746 8.691513 11.292736 31 6 0 0.200326 8.759809 14.899020 32 1 0 5.373566 7.889642 0.488800 33 1 0 4.812858 5.059314 3.492481 34 1 0 1.173321 6.319325 3.182813 35 1 0 -0.308255 10.011732 1.644762 36 1 0 2.567364 8.918200 6.597739 37 1 0 1.603919 4.615618 9.953049 38 1 0 1.206932 5.359122 12.003196 39 1 0 0.583253 6.203142 14.218682 40 1 0 0.623705 10.235371 12.707490 41 1 0 1.249696 9.378436 10.467156 42 1 0 4.665286 8.594492 4.965623 43 1 0 4.990876 6.931011 5.516180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076531 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792895 4.453892 4.581669 0.966934 0.000000 6 N 6.822962 5.695217 5.637981 4.205772 4.798501 7 N 6.502902 5.421445 3.634450 4.010503 4.666744 8 N 5.294918 5.486617 3.725990 2.862296 3.647188 9 N 2.603167 7.635124 4.755779 4.206359 4.250941 10 N 9.349851 14.606463 11.592912 11.723399 11.632482 11 C 7.254680 5.523611 4.879280 4.604264 5.197008 12 C 5.551408 5.646108 4.999246 3.045933 3.764948 13 C 4.259951 5.832987 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466497 2.530703 16 C 5.045009 2.347813 3.636402 2.790968 2.492814 17 C 6.330236 1.346786 4.098005 4.178310 3.823876 18 C 7.068367 2.373495 3.632516 5.068786 4.830563 19 C 6.722555 3.619622 2.371223 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687538 22 C 1.773307 6.657486 4.193746 2.867573 2.978500 23 C 1.687552 8.396337 6.615903 4.435643 4.364657 24 C 2.561937 8.533861 6.079128 4.901184 4.869138 25 C 3.993162 9.758250 7.082281 6.360724 6.305103 26 C 4.681301 10.830672 8.437499 7.306472 7.217384 27 C 6.060273 12.006436 9.451920 8.647052 8.550497 28 C 6.766359 12.217252 9.305901 9.139237 9.060215 29 C 6.317947 11.284202 8.100680 8.410094 8.359716 30 C 5.009523 10.028605 6.898881 7.026521 6.992074 31 C 8.190555 13.525720 10.549727 10.563978 10.477680 32 H 8.301477 5.819049 5.453701 5.621581 6.153523 33 H 4.985840 6.031712 5.593304 2.745062 3.459275 34 H 4.752295 2.555676 4.535978 2.444769 1.988625 35 H 8.057012 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211802 3.376381 3.650221 37 H 2.420148 9.164340 7.683780 5.207579 5.092116 38 H 4.391921 10.864463 8.823588 7.149758 7.046629 39 H 6.745893 12.860064 10.478314 9.429527 9.316720 40 H 7.153216 11.643179 8.231987 9.042259 9.004978 41 H 4.964349 9.363060 5.957914 6.598403 6.596505 42 H 4.924978 6.232505 2.333623 3.303745 4.066248 43 H 3.900409 6.727620 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941517 6.032875 0.000000 10 N 15.565819 14.369765 13.532223 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796467 14.315418 13 C 3.595852 2.432227 1.441545 4.672795 12.111046 14 C 4.353708 3.395927 2.484767 3.781251 11.377076 15 C 4.509560 3.317558 2.959309 4.649681 12.066940 16 C 4.494832 3.862986 3.571512 5.576888 12.913342 17 C 5.211342 4.490624 4.564288 6.614762 13.696644 18 C 5.916270 4.716983 5.058540 6.857728 13.673035 19 C 5.891121 4.249522 4.619974 6.147197 12.909634 20 C 5.220413 3.514643 3.596924 5.048994 12.122320 21 C 5.778380 4.610391 3.773064 2.380229 9.932579 22 C 6.745696 5.845284 4.850233 1.341384 8.902516 23 C 8.458723 7.972389 6.809348 2.306046 7.773523 24 C 8.870980 8.025433 7.000417 1.339857 6.859776 25 C 10.293285 9.334202 8.364087 2.437734 5.388475 26 C 11.284639 10.497417 9.447288 3.717823 4.831630 27 C 12.604303 11.720434 10.715306 4.859427 3.508404 28 C 13.016706 11.907749 11.018731 5.060873 2.592660 29 C 12.174543 10.901879 10.111787 4.216136 3.510808 30 C 10.805633 9.580216 8.760990 2.831093 4.832448 31 C 14.420687 13.259429 12.400942 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450028 33 H 2.150705 3.234626 2.134394 6.582667 14.003386 34 H 4.305893 4.218038 3.692686 5.782724 13.141495 35 H 6.755703 5.620034 6.071330 7.777077 14.334193 36 H 6.287982 4.768025 4.186309 2.555839 9.728230 37 H 9.172980 8.867969 7.653210 3.343001 7.712455 38 H 11.127887 10.554915 9.419900 4.077537 5.630213 39 H 13.398750 12.623508 11.570659 5.822841 3.490125 40 H 12.675682 11.249456 10.565025 4.854163 3.493736 41 H 10.216316 8.837367 8.123602 2.468155 5.651255 42 H 4.206100 2.496914 2.051867 4.779399 11.985969 43 H 3.978141 3.230268 2.077207 4.557004 11.819881 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549530 0.000000 15 C 4.198697 3.790629 2.563972 1.566392 0.000000 16 C 4.362754 3.991648 3.596468 2.567885 1.398679 17 C 4.869642 4.998116 4.741320 3.840001 2.400691 18 C 5.271770 5.756930 5.124988 4.370419 2.804035 19 C 5.099179 5.589142 4.446906 3.861068 2.421162 20 C 4.556528 4.673136 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521059 3.569078 2.569769 3.619825 23 C 8.822635 7.171280 5.628093 4.733369 5.849138 24 C 9.028172 7.603018 5.678255 4.793892 5.765771 25 C 10.392041 9.027901 6.997610 6.163234 7.040835 26 C 11.497042 9.992696 8.115870 7.297788 8.250213 27 C 12.763910 11.316008 9.351882 8.557745 9.446318 28 C 13.032819 11.759541 9.612702 8.841935 9.599245 29 C 12.075624 10.958815 8.695190 7.937883 8.588066 30 C 10.732334 9.589078 7.354146 6.564348 7.257469 31 C 14.406598 13.167397 10.985181 10.236566 10.953098 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149142 1.080256 2.850307 3.380805 4.185050 34 H 4.502197 3.759278 3.830984 2.794921 2.180044 35 H 6.068133 6.719807 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670792 37 H 9.645550 7.885966 6.538916 5.679022 6.811416 38 H 11.467085 9.825371 8.158830 7.344656 8.389099 39 H 13.629038 12.098269 10.231558 9.445041 10.377954 40 H 12.468685 11.501549 9.148525 8.431840 8.959591 41 H 10.031633 9.050674 6.721166 5.953513 6.521995 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767178 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682209 4.983978 4.269160 2.997267 22 C 4.494699 5.664285 6.085214 5.482619 4.292117 23 C 6.438199 7.627968 8.226874 7.786933 6.663118 24 C 6.546299 7.628637 7.996240 7.389764 6.305842 25 C 7.851468 8.844178 9.091506 8.425205 7.419275 26 C 8.971488 9.999864 10.340934 9.744426 8.730633 27 C 10.197281 11.162515 11.412470 10.772597 9.815315 28 C 10.436843 11.301137 11.380260 10.647162 9.770819 29 C 9.498066 10.298790 10.263143 9.458794 8.623683 30 C 8.172626 9.030990 9.063678 8.277001 7.373235 31 C 11.796536 12.612688 12.630434 11.878263 11.054372 32 H 5.019123 5.267991 5.524102 5.423186 5.115722 33 H 4.320202 5.469377 6.374491 6.256838 5.257064 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860829 4.851590 3.900914 2.689139 37 H 7.295582 8.490853 9.168648 8.799759 7.691592 38 H 9.014688 10.111223 10.590626 10.082423 9.026397 39 H 11.077604 12.066688 12.377283 11.780150 10.812046 40 H 9.915033 10.618365 10.442242 9.574045 8.829552 41 H 7.509163 8.299770 8.218568 7.358150 6.492676 42 H 4.064020 5.021644 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474757 5.550583 4.972096 3.758265 2.422573 30 C 5.108507 4.166019 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225771 32 H 6.611919 7.820585 9.862203 10.023057 11.367623 33 H 4.657975 5.281866 6.618380 7.223208 8.667973 34 H 3.876921 4.599334 6.246397 6.584643 7.954148 35 H 6.016420 7.075056 9.163564 8.899619 9.932480 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943197 38 H 6.212411 4.849463 2.716039 2.748066 2.167591 39 H 8.161782 6.879654 5.060369 4.654630 3.405784 40 H 6.955109 6.191892 5.917566 4.626287 3.406673 41 H 4.477461 3.776348 4.070387 2.669091 2.149524 42 H 2.698515 3.894953 6.102211 5.911074 7.105119 43 H 2.769088 3.485387 5.213504 5.386449 6.700236 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504138 13.754797 13.975426 12.974618 11.645449 33 H 9.518870 10.870253 11.429829 10.739392 9.370657 34 H 8.959012 10.240267 10.620564 9.795374 8.450045 35 H 11.177449 12.202426 12.116733 10.983391 9.839435 36 H 6.256682 7.328338 7.316422 6.222820 4.923660 37 H 2.888582 4.222473 5.271520 5.309542 4.319707 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309289 9.459290 9.569007 8.549029 7.262272 43 H 7.710086 8.960111 9.318266 8.507803 7.182848 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848278 4.165003 0.000000 34 H 12.007173 5.231220 3.863903 0.000000 35 H 13.322963 6.174351 7.359776 4.265506 0.000000 36 H 8.633610 6.800870 5.438370 4.512120 5.830693 37 H 6.603562 10.700536 7.227246 6.994579 10.089702 38 H 4.578616 12.503827 9.247965 8.872558 11.455991 39 H 2.673208 14.639024 11.586599 11.052243 13.168280 40 H 2.675695 13.317657 11.369123 10.312951 11.104166 41 H 4.596226 10.899101 8.944106 7.900991 8.981254 42 H 10.891997 4.586983 3.832676 4.533057 6.145957 43 H 10.692594 5.132249 2.762299 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613379 2.216642 0.000000 39 H 8.329886 4.664506 2.451474 0.000000 40 H 6.545365 6.334777 4.961249 4.306299 0.000000 41 H 4.113448 4.803563 4.303037 4.959897 2.478971 42 H 2.677660 7.076569 8.482645 10.392336 8.886133 43 H 3.315434 6.043039 7.672707 9.782151 9.039133 41 42 43 41 H 0.000000 42 H 6.522859 0.000000 43 H 6.670719 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706794729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000022 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 0.000000020 0.000000062 2 9 -0.000001231 -0.000000317 0.000000584 3 9 -0.000000624 0.000000009 -0.000000235 4 8 -0.000000322 -0.000000011 -0.000000062 5 1 -0.000000331 -0.000000089 0.000000140 6 7 -0.000001106 0.000000059 -0.000000647 7 7 -0.000001014 0.000000064 -0.000000632 8 7 -0.000000789 0.000000070 -0.000000563 9 7 0.000000396 0.000000039 0.000000071 10 7 0.000001963 0.000000118 0.000000462 11 6 -0.000001247 -0.000000017 -0.000000679 12 6 -0.000000789 0.000000065 -0.000000612 13 6 -0.000000473 0.000000085 -0.000000510 14 6 -0.000000360 -0.000000019 -0.000000180 15 6 -0.000000672 -0.000000121 0.000000025 16 6 -0.000000831 -0.000000186 0.000000223 17 6 -0.000001075 -0.000000253 0.000000381 18 6 -0.000001180 -0.000000238 0.000000347 19 6 -0.000001035 -0.000000144 0.000000112 20 6 -0.000000783 -0.000000089 -0.000000034 21 6 -0.000000115 0.000000032 -0.000000098 22 6 0.000000173 -0.000000011 0.000000040 23 6 0.000000692 0.000000047 0.000000144 24 6 0.000000709 0.000000046 0.000000122 25 6 0.000000965 0.000000065 0.000000201 26 6 0.000001255 0.000000078 0.000000295 27 6 0.000001515 0.000000086 0.000000335 28 6 0.000001482 0.000000093 0.000000351 29 6 0.000001197 0.000000072 0.000000271 30 6 0.000000936 0.000000076 0.000000213 31 6 0.000001742 0.000000110 0.000000419 32 1 -0.000001485 0.000000018 -0.000000734 33 1 -0.000000619 0.000000067 -0.000000530 34 1 -0.000000771 -0.000000167 0.000000255 35 1 -0.000001352 -0.000000309 0.000000494 36 1 -0.000000155 0.000000021 -0.000000129 37 1 0.000000880 0.000000067 0.000000203 38 1 0.000001294 0.000000091 0.000000284 39 1 0.000001748 0.000000112 0.000000396 40 1 0.000001159 0.000000076 0.000000275 41 1 0.000000703 0.000000044 0.000000162 42 1 -0.000000515 0.000000103 -0.000000599 43 1 -0.000000268 0.000000140 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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 Trust test= 0.00D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00313 0.00382 0.00606 0.00948 Eigenvalues --- 0.01204 0.01505 0.01529 0.01707 0.01786 Eigenvalues --- 0.01810 0.01838 0.01887 0.02023 0.02063 Eigenvalues --- 0.02064 0.02119 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02176 0.02201 0.02207 0.02230 Eigenvalues --- 0.02296 0.02370 0.02406 0.02475 0.02508 Eigenvalues --- 0.02544 0.03851 0.04636 0.04751 0.05499 Eigenvalues --- 0.05617 0.06281 0.06561 0.07226 0.07428 Eigenvalues --- 0.07813 0.08381 0.09401 0.11896 0.12723 Eigenvalues --- 0.15239 0.15714 0.15838 0.15938 0.15952 Eigenvalues --- 0.15988 0.16003 0.16005 0.16021 0.16108 Eigenvalues --- 0.16226 0.16517 0.18758 0.20782 0.22041 Eigenvalues --- 0.22624 0.22963 0.23234 0.23600 0.23757 Eigenvalues --- 0.23935 0.24234 0.24328 0.24752 0.24956 Eigenvalues --- 0.25090 0.25137 0.25389 0.25816 0.26140 Eigenvalues --- 0.27336 0.28297 0.32037 0.33092 0.34259 Eigenvalues --- 0.34408 0.34678 0.34961 0.35197 0.35314 Eigenvalues --- 0.35356 0.35374 0.35448 0.35537 0.35752 Eigenvalues --- 0.35815 0.35920 0.36305 0.36720 0.39640 Eigenvalues --- 0.40134 0.40759 0.41139 0.41755 0.42379 Eigenvalues --- 0.43037 0.43589 0.44574 0.45434 0.45585 Eigenvalues --- 0.46439 0.46482 0.46668 0.46855 0.48657 Eigenvalues --- 0.49184 0.50928 0.51478 0.51969 0.52160 Eigenvalues --- 0.53533 0.54180 0.54391 0.55449 0.56839 Eigenvalues --- 0.59865 0.65963 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.84225555D-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= 5.18319970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005431 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 3.35107 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90485 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 -0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00001 0.00001 3.13496 D5 -2.88547 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 0.00000 0.00000 1.28888 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 -0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 -0.00000 0.00000 -0.00000 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-0.00009 -0.00009 0.07011 D82 -3.07127 -0.00000 0.00000 -0.00009 -0.00009 -3.07136 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00001 -0.00001 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 0.00000 0.00000 0.00001 0.00001 3.13563 D94 -0.00426 0.00000 0.00000 0.00001 0.00001 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.321763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190088 5.349957 7.722742 2 9 0 -0.346564 7.424110 1.450548 3 9 0 2.945764 10.164500 4.810109 4 8 0 2.716812 5.927494 5.037836 5 1 0 1.769460 5.740038 4.989398 6 7 0 5.184291 6.078393 1.635291 7 7 0 4.918866 8.143413 2.522915 8 7 0 4.749766 7.192674 3.469663 9 7 0 1.877536 7.722021 8.748461 10 7 0 -0.094222 9.155848 15.951768 11 6 0 5.177045 7.424512 1.445418 12 6 0 4.907404 5.971750 2.921928 13 6 0 4.409614 7.546449 4.825093 14 6 0 2.907866 7.320051 5.132566 15 6 0 2.009284 8.103226 4.116312 16 6 0 1.192927 7.401862 3.223031 17 6 0 0.433627 8.113232 2.305092 18 6 0 0.410118 9.510197 2.292658 19 6 0 1.248919 10.190763 3.153992 20 6 0 2.043150 9.495831 4.024220 21 6 0 2.555602 7.840712 6.469947 22 6 0 2.199211 7.118594 7.594463 23 6 0 1.758219 5.498295 9.347339 24 6 0 1.637118 6.842511 9.730234 25 6 0 1.268096 7.316332 11.073659 26 6 0 1.078268 6.427242 12.140650 27 6 0 0.727779 6.896010 13.397096 28 6 0 0.562307 8.272386 13.604354 29 6 0 0.751974 9.170819 12.544495 30 6 0 1.101838 8.691520 11.292755 31 6 0 0.200312 8.759818 14.899012 32 1 0 5.373544 7.889674 0.488788 33 1 0 4.812880 5.059335 3.492468 34 1 0 1.173332 6.319302 3.182828 35 1 0 -0.308292 10.011691 1.644778 36 1 0 2.567370 8.918199 6.597741 37 1 0 1.603954 4.615614 9.953056 38 1 0 1.206758 5.359109 12.003159 39 1 0 0.583076 6.203135 14.218640 40 1 0 0.623864 10.235388 12.707520 41 1 0 1.249862 9.378447 10.467192 42 1 0 4.665283 8.594511 4.965615 43 1 0 4.990895 6.931032 5.516169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076520 0.000000 3 F 5.677526 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453888 4.581670 0.966934 0.000000 6 N 6.822970 5.695213 5.637974 4.205774 4.798499 7 N 6.502909 5.421450 3.634443 4.010507 4.666745 8 N 5.294926 5.486618 3.725985 2.862298 3.647187 9 N 2.603167 7.635110 4.755779 4.206359 4.250940 10 N 9.349853 14.606436 11.592905 11.723399 11.632481 11 C 7.254687 5.523612 4.879272 4.604267 5.197007 12 C 5.551418 5.646104 4.999241 3.045934 3.764945 13 C 4.259958 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621811 2.367952 2.466498 2.530702 16 C 5.045002 2.347812 3.636403 2.790968 2.492810 17 C 6.330227 1.346786 4.098005 4.178310 3.823873 18 C 7.068359 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619622 2.371222 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687540 22 C 1.773307 6.657477 4.193746 2.867573 2.978500 23 C 1.687552 8.396319 6.615904 4.435643 4.364654 24 C 2.561937 8.533842 6.079128 4.901184 4.869136 25 C 3.993163 9.758228 7.082280 6.360725 6.305101 26 C 4.681303 10.830613 8.437504 7.306473 7.217367 27 C 6.060275 12.006378 9.451922 8.647052 8.550482 28 C 6.766361 12.217227 9.305897 9.139237 9.060214 29 C 6.317948 11.284212 8.100670 8.410094 8.359726 30 C 5.009524 10.028621 6.898872 7.026521 6.992086 31 C 8.190557 13.525694 10.549721 10.563978 10.477679 32 H 8.301484 5.819052 5.453692 5.621584 6.153523 33 H 4.985851 6.031705 5.593300 2.745062 3.459272 34 H 4.752288 2.555676 4.535979 2.444770 1.988621 35 H 8.057004 2.595143 4.542197 6.111036 5.809523 36 H 3.760362 6.100566 2.211804 3.376381 3.650223 37 H 2.420148 9.164323 7.683781 5.207578 5.092113 38 H 4.391924 10.864375 8.823599 7.149759 7.046601 39 H 6.745895 12.859984 10.478319 9.429527 9.316698 40 H 7.153217 11.643214 8.231971 9.042259 9.004997 41 H 4.964350 9.363112 5.957898 6.598403 6.596531 42 H 4.924984 6.232508 2.333622 3.303745 4.066247 43 H 3.900421 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032879 0.000000 10 N 15.565826 14.369765 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796473 14.315427 13 C 3.595852 2.432227 1.441545 4.672800 12.111052 14 C 4.353706 3.395927 2.484767 3.781251 11.377074 15 C 4.509555 3.317558 2.959308 4.649676 12.066929 16 C 4.494828 3.862989 3.571512 5.576878 12.913325 17 C 5.211335 4.490627 4.564287 6.614751 13.696621 18 C 5.916261 4.716982 5.058537 6.857717 13.673010 19 C 5.891112 4.249518 4.619969 6.147189 12.909614 20 C 5.220406 3.514639 3.596920 5.048988 12.122307 21 C 5.778380 4.610391 3.773064 2.380229 9.932576 22 C 6.745699 5.845286 4.850237 1.341384 8.902515 23 C 8.458733 7.972396 6.809358 2.306046 7.773526 24 C 8.870988 8.025439 7.000425 1.339857 6.859777 25 C 10.293293 9.334206 8.364095 2.437734 5.388476 26 C 11.284666 10.497440 9.447317 3.717825 4.831630 27 C 12.604327 11.720454 10.715331 4.859428 3.508404 28 C 13.016714 11.907751 11.018737 5.060872 2.592660 29 C 12.174534 10.901863 10.111774 4.216133 3.510809 30 C 10.805623 9.580199 8.760976 2.831089 4.832448 31 C 14.420694 13.259430 12.400948 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450027 33 H 2.150705 3.234626 2.134394 6.582675 14.003400 34 H 4.305892 4.218043 3.692687 5.782715 13.141480 35 H 6.755693 5.620032 6.071327 7.777065 14.334163 36 H 6.287980 4.768021 4.186306 2.555839 9.728225 37 H 9.172990 8.867976 7.653219 3.343001 7.712462 38 H 11.127931 10.554957 9.419949 4.077543 5.630211 39 H 13.398785 12.623539 11.570696 5.822843 3.490125 40 H 12.675661 11.249426 10.564998 4.854159 3.493737 41 H 10.216289 8.837331 8.123567 2.468148 5.651255 42 H 4.206101 2.496913 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557015 11.819896 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549530 0.000000 15 C 4.198695 3.790625 2.563972 1.566393 0.000000 16 C 4.362754 3.991644 3.596469 2.567885 1.398679 17 C 4.869640 4.998111 4.741321 3.840001 2.400690 18 C 5.271764 5.756923 5.124988 4.370420 2.804035 19 C 5.099171 5.589135 4.446905 3.861069 2.421162 20 C 4.556521 4.673130 3.168854 2.590403 1.396057 21 C 5.682524 4.648917 2.495896 1.477757 2.430427 22 C 6.838994 5.521064 3.569083 2.569769 3.619822 23 C 8.822644 7.171292 5.628103 4.733370 5.849132 24 C 9.028178 7.603028 5.678263 4.793892 5.765764 25 C 10.392046 9.027912 6.997619 6.163234 7.040827 26 C 11.497065 9.992727 8.115902 7.297793 8.250195 27 C 12.763930 11.316036 9.351910 8.557748 9.446300 28 C 13.032822 11.759551 9.612710 8.841934 9.599235 29 C 12.075610 10.958806 8.695175 7.937878 8.588065 30 C 10.732319 9.589068 7.354130 6.564343 7.257471 31 C 14.406600 13.167406 10.985187 10.236565 10.953088 32 H 1.081724 3.133031 4.455390 5.288545 4.952047 33 H 3.149141 1.080256 2.850307 3.380804 4.185045 34 H 4.502200 3.759276 3.830985 2.794922 2.180044 35 H 6.068127 6.719800 6.200843 5.454655 3.888685 36 H 5.965563 5.260125 2.901351 2.194710 2.670792 37 H 9.645558 7.885978 6.538924 5.679022 6.811410 38 H 11.467126 9.825420 8.158883 7.344666 8.389076 39 H 13.629069 12.098308 10.231599 9.445046 10.377931 40 H 12.468658 11.501528 9.148495 8.431832 8.959596 41 H 10.031602 9.050647 6.721125 5.953504 6.522008 42 H 3.744675 3.333790 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983977 4.269159 2.997266 22 C 4.494693 5.664277 6.085208 5.482614 4.292114 23 C 6.438188 7.627954 8.226862 7.786924 6.663113 24 C 6.546287 7.628621 7.996225 7.389754 6.305836 25 C 7.851454 8.844160 9.091488 8.425192 7.419266 26 C 8.971452 9.999816 10.340889 9.744395 8.730617 27 C 10.197247 11.162469 11.412424 10.772566 9.815298 28 C 10.436828 11.301116 11.380238 10.647144 9.770808 29 C 9.498071 10.298797 10.263148 9.458795 8.623680 30 C 8.172635 9.031003 9.063689 8.277006 7.373234 31 C 11.796520 12.612666 12.630410 11.878244 11.054360 32 H 5.019124 5.267990 5.524096 5.423177 5.115715 33 H 4.320196 5.469370 6.374483 6.256831 5.257058 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399375 2.142569 1.089659 2.175936 3.384839 36 H 3.946776 4.860830 4.851591 3.900915 2.689140 37 H 7.295571 8.490839 9.168636 8.799750 7.691586 38 H 9.014637 10.111154 10.590562 10.082382 9.026377 39 H 11.077558 12.066625 12.377222 11.780109 10.812024 40 H 9.915051 10.618392 10.442267 9.574058 8.829553 41 H 7.509194 8.299812 8.218609 7.358176 6.492685 42 H 4.064021 5.021646 5.107799 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028042 4.733106 3.021235 2.508957 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474751 5.550580 4.972099 3.758266 2.422573 30 C 5.108501 4.166016 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611917 7.820586 9.862210 10.023061 11.367626 33 H 4.657976 5.281873 6.618395 7.223221 8.667987 34 H 3.876920 4.599328 6.246386 6.584632 7.954135 35 H 6.016419 7.075050 9.163550 8.899602 9.932460 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238263 2.943201 38 H 6.212421 4.849470 2.716038 2.748068 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955100 6.191888 5.917570 4.626287 3.406673 41 H 4.477450 3.776343 4.070391 2.669091 2.149524 42 H 2.698514 3.894956 6.102219 5.911081 7.105126 43 H 2.769090 3.485396 5.213520 5.386465 6.700253 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504158 13.754814 13.975426 12.974602 11.645434 33 H 9.518905 10.870285 11.429844 10.739388 9.370650 34 H 8.958977 10.240234 10.620551 9.795382 8.450056 35 H 11.177394 12.202372 12.116707 10.983399 9.839450 36 H 6.256687 7.328340 7.316419 6.222810 4.923650 37 H 2.888582 4.222476 5.271526 5.309550 4.319714 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309323 9.459319 9.569012 8.549008 7.262248 43 H 7.710136 8.960156 9.318281 8.507788 7.182829 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848293 4.165003 0.000000 34 H 12.007159 5.231223 3.863898 0.000000 35 H 13.322935 6.174344 7.359768 4.265506 0.000000 36 H 8.633606 6.800866 5.438370 4.512121 5.830694 37 H 6.603569 10.700544 7.227261 6.994568 10.089688 38 H 4.578615 12.503863 9.248019 8.872504 11.455913 39 H 2.673208 14.639051 11.586643 11.052197 13.168205 40 H 2.675695 13.317629 11.369106 10.312973 11.104198 41 H 4.596226 10.899070 8.944082 7.901024 8.981304 42 H 10.892000 4.586983 3.832677 4.533059 6.145958 43 H 10.692609 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613390 2.216636 0.000000 39 H 8.329892 4.664507 2.451472 0.000000 40 H 6.545350 6.334786 4.961248 4.306299 0.000000 41 H 4.113430 4.803571 4.303038 4.959897 2.478970 42 H 2.677657 7.076575 8.482703 10.392380 8.886092 43 H 3.315434 6.043054 7.672788 9.782214 9.039096 41 42 43 41 H 0.000000 42 H 6.522806 0.000000 43 H 6.670667 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709616821 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000078 -0.000045 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2152 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1737 548. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 0.000000008 0.000000170 2 9 -0.000001206 -0.000000323 0.000000549 3 9 -0.000000606 -0.000000025 -0.000000213 4 8 -0.000000314 -0.000000093 -0.000000127 5 1 -0.000000296 -0.000000048 0.000000163 6 7 -0.000001049 0.000000033 -0.000000669 7 7 -0.000001080 -0.000000010 -0.000000747 8 7 -0.000000680 -0.000000014 -0.000000553 9 7 0.000000457 0.000000006 -0.000000024 10 7 0.000001960 0.000000128 0.000000482 11 6 -0.000001219 0.000000163 -0.000000699 12 6 -0.000000886 0.000000077 -0.000000561 13 6 -0.000000590 0.000000013 -0.000000428 14 6 -0.000000379 0.000000214 -0.000000185 15 6 -0.000000548 -0.000000301 0.000000212 16 6 -0.000000847 -0.000000055 0.000000147 17 6 -0.000001120 -0.000000226 0.000000348 18 6 -0.000001142 -0.000000303 0.000000367 19 6 -0.000001028 -0.000000114 0.000000157 20 6 -0.000000829 -0.000000061 -0.000000129 21 6 -0.000000130 -0.000000120 -0.000000248 22 6 0.000000169 0.000000133 0.000000146 23 6 0.000000705 0.000000105 0.000000040 24 6 0.000000612 -0.000000021 0.000000294 25 6 0.000000979 0.000000108 0.000000198 26 6 0.000001301 0.000000069 0.000000145 27 6 0.000001507 0.000000175 0.000000430 28 6 0.000001502 0.000000028 0.000000295 29 6 0.000001154 0.000000124 0.000000320 30 6 0.000000960 -0.000000077 0.000000131 31 6 0.000001723 0.000000123 0.000000463 32 1 -0.000001472 0.000000009 -0.000000760 33 1 -0.000000636 0.000000075 -0.000000478 34 1 -0.000000796 -0.000000175 0.000000315 35 1 -0.000001386 -0.000000339 0.000000501 36 1 -0.000000160 0.000000064 -0.000000139 37 1 0.000000898 0.000000051 0.000000205 38 1 0.000001310 0.000000095 0.000000276 39 1 0.000001752 0.000000118 0.000000404 40 1 0.000001148 0.000000063 0.000000279 41 1 0.000000691 0.000000056 0.000000140 42 1 -0.000000459 0.000000122 -0.000000617 43 1 -0.000000262 0.000000146 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 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 DE= 1.96D-11 DEPred=-8.32D-12 R=-2.35D+00 Trust test=-2.35D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00310 0.00384 0.00600 0.00940 Eigenvalues --- 0.01207 0.01504 0.01529 0.01705 0.01786 Eigenvalues --- 0.01812 0.01857 0.01887 0.02024 0.02064 Eigenvalues --- 0.02064 0.02120 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02200 0.02207 0.02237 Eigenvalues --- 0.02295 0.02371 0.02406 0.02475 0.02509 Eigenvalues --- 0.02547 0.03864 0.04634 0.04752 0.05497 Eigenvalues --- 0.05618 0.06300 0.06561 0.07231 0.07429 Eigenvalues --- 0.07809 0.08381 0.09396 0.11862 0.12729 Eigenvalues --- 0.15234 0.15719 0.15833 0.15938 0.15954 Eigenvalues --- 0.15988 0.16003 0.16005 0.16022 0.16103 Eigenvalues --- 0.16236 0.16533 0.18753 0.20829 0.22041 Eigenvalues --- 0.22624 0.22968 0.23251 0.23598 0.23757 Eigenvalues --- 0.23927 0.24230 0.24321 0.24739 0.24960 Eigenvalues --- 0.25088 0.25135 0.25394 0.25816 0.26126 Eigenvalues --- 0.27327 0.28314 0.32034 0.33098 0.34276 Eigenvalues --- 0.34421 0.34677 0.34962 0.35198 0.35316 Eigenvalues --- 0.35357 0.35375 0.35447 0.35537 0.35757 Eigenvalues --- 0.35812 0.35922 0.36346 0.36738 0.39660 Eigenvalues --- 0.40159 0.40850 0.41198 0.41777 0.42380 Eigenvalues --- 0.42991 0.43547 0.44562 0.45433 0.45564 Eigenvalues --- 0.46445 0.46487 0.46658 0.46853 0.48649 Eigenvalues --- 0.49187 0.50983 0.51529 0.51955 0.52172 Eigenvalues --- 0.53525 0.54191 0.54441 0.55440 0.56827 Eigenvalues --- 0.59884 0.66015 1.26328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.04666864D-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: 0.60000 0.40000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 -0.00000 -0.00000 1.95282 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0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 -0.00000 0.00000 -0.00000 1.99767 D42 -1.08741 -0.00000 -0.00000 0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 -0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 -0.00000 0.00000 0.00000 1.01548 D45 0.10745 0.00000 0.00000 -0.00000 0.00000 0.10745 D46 -3.02628 0.00000 0.00000 -0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 -0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 -0.00000 0.00000 2.24219 D50 -0.89155 -0.00000 0.00000 -0.00000 0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 -0.00000 0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07933 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 0.00000 0.00497 D76 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D79 -3.08242 0.00000 0.00003 0.00000 0.00003 -3.08239 D80 0.05930 0.00000 0.00003 0.00000 0.00003 0.05933 D81 0.07011 0.00000 0.00004 -0.00000 0.00004 0.07014 D82 -3.07136 0.00000 0.00003 -0.00000 0.00003 -3.07132 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D85 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.951653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190077 5.349958 7.722739 2 9 0 -0.346562 7.424128 1.450542 3 9 0 2.945774 10.164500 4.810110 4 8 0 2.716803 5.927495 5.037833 5 1 0 1.769451 5.740043 4.989396 6 7 0 5.184292 6.078381 1.635295 7 7 0 4.918870 8.143403 2.522917 8 7 0 4.749766 7.192666 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094217 9.155844 15.951770 11 6 0 5.177050 7.424500 1.445421 12 6 0 4.907401 5.971741 2.921932 13 6 0 4.409612 7.546443 4.825095 14 6 0 2.907863 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116310 16 6 0 1.192926 7.401871 3.223028 17 6 0 0.433630 8.113246 2.305088 18 6 0 0.410127 9.510211 2.292657 19 6 0 1.248930 10.190773 3.153993 20 6 0 2.043158 9.495836 4.024220 21 6 0 2.555599 7.840712 6.469945 22 6 0 2.199205 7.118595 7.594461 23 6 0 1.758210 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078305 6.427244 12.140658 27 6 0 0.727817 6.896011 13.397105 28 6 0 0.562309 8.272384 13.604355 29 6 0 0.751938 9.170815 12.544488 30 6 0 1.101801 8.691518 11.292747 31 6 0 0.200316 8.759815 14.899014 32 1 0 5.373552 7.889660 0.488791 33 1 0 4.812873 5.059326 3.492473 34 1 0 1.173326 6.319312 3.182824 35 1 0 -0.308281 10.011708 1.644778 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603940 4.615616 9.953052 38 1 0 1.206827 5.359114 12.003173 39 1 0 0.583145 6.203139 14.218656 40 1 0 0.623800 10.235382 12.707507 41 1 0 1.249796 9.378443 10.467177 42 1 0 4.665286 8.594503 4.965617 43 1 0 4.990889 6.931023 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822968 5.695218 5.637976 4.205773 4.798500 7 N 6.502906 5.421450 3.634445 4.010505 4.666744 8 N 5.294923 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635113 4.755779 4.206359 4.250940 10 N 9.349852 14.606442 11.592908 11.723400 11.632481 11 C 7.254685 5.523615 4.879275 4.604266 5.197007 12 C 5.551415 5.646108 4.999242 3.045934 3.764947 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347813 3.636403 2.790968 2.492812 17 C 6.330229 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722551 3.619622 2.371223 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657479 4.193746 2.867573 2.978500 23 C 1.687552 8.396323 6.615904 4.435643 4.364655 24 C 2.561937 8.533846 6.079128 4.901184 4.869136 25 C 3.993163 9.758233 7.082281 6.360725 6.305101 26 C 4.681302 10.830632 8.437502 7.306473 7.217373 27 C 6.060274 12.006396 9.451921 8.647052 8.550487 28 C 6.766360 12.217232 9.305899 9.139237 9.060214 29 C 6.317947 11.284203 8.100674 8.410094 8.359721 30 C 5.009524 10.028610 6.898876 7.026521 6.992080 31 C 8.190556 13.525699 10.549723 10.563979 10.477679 32 H 8.301481 5.819054 5.453696 5.621582 6.153523 33 H 4.985847 6.031711 5.593301 2.745062 3.459274 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164327 7.683781 5.207579 5.092113 38 H 4.391923 10.864406 8.823594 7.149759 7.046611 39 H 6.745894 12.860011 10.478317 9.429527 9.316706 40 H 7.153217 11.643196 8.231978 9.042259 9.004989 41 H 4.964349 9.363087 5.957904 6.598403 6.596520 42 H 4.924982 6.232507 2.333622 3.303745 4.066248 43 H 3.900417 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565824 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066931 16 C 4.494832 3.862989 3.571513 5.576880 12.913328 17 C 5.211342 4.490627 4.564289 6.614753 13.696626 18 C 5.916268 4.716985 5.058541 6.857718 13.673014 19 C 5.891119 4.249522 4.619973 6.147190 12.909618 20 C 5.220410 3.514641 3.596923 5.048989 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902515 23 C 8.458730 7.972393 6.809355 2.306046 7.773525 24 C 8.870985 8.025437 7.000423 1.339857 6.859777 25 C 10.293290 9.334205 8.364093 2.437734 5.388475 26 C 11.284656 10.497432 9.447307 3.717824 4.831630 27 C 12.604318 11.720446 10.715322 4.859427 3.508404 28 C 13.016711 11.907751 11.018736 5.060872 2.592660 29 C 12.174538 10.901870 10.111780 4.216134 3.510809 30 C 10.805627 9.580206 8.760982 2.831091 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305896 4.218043 3.692688 5.782717 13.141483 35 H 6.755702 5.620036 6.071331 7.777066 14.334168 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172987 8.867974 7.653216 3.343001 7.712459 38 H 11.127914 10.554941 9.419930 4.077540 5.630212 39 H 13.398771 12.623527 11.570682 5.822842 3.490125 40 H 12.675670 11.249439 10.565010 4.854160 3.493737 41 H 10.216300 8.837346 8.123582 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985972 43 H 3.978142 3.230268 2.077207 4.557011 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563973 1.566392 0.000000 16 C 4.362756 3.991648 3.596469 2.567885 1.398679 17 C 4.869644 4.998116 4.741322 3.840001 2.400691 18 C 5.271770 5.756929 5.124989 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861069 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430426 22 C 6.838994 5.521062 3.569082 2.569769 3.619822 23 C 8.822641 7.171288 5.628100 4.733370 5.849133 24 C 9.028176 7.603025 5.678261 4.793892 5.765766 25 C 10.392045 9.027908 6.997616 6.163234 7.040829 26 C 11.497057 9.992715 8.115890 7.297791 8.250200 27 C 12.763922 11.316026 9.351900 8.557747 9.446306 28 C 13.032821 11.759548 9.612708 8.841934 9.599237 29 C 12.075616 10.958810 8.695182 7.937880 8.588063 30 C 10.732326 9.589073 7.354137 6.564345 7.257469 31 C 14.406600 13.167404 10.985186 10.236565 10.953090 32 H 1.081724 3.133031 4.455391 5.288545 4.952049 33 H 3.149141 1.080256 2.850307 3.380805 4.185048 34 H 4.502201 3.759280 3.830986 2.794921 2.180044 35 H 6.068134 6.719806 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885974 6.538921 5.679022 6.811411 38 H 11.467110 9.825401 8.158863 7.344662 8.389084 39 H 13.629058 12.098294 10.231584 9.445044 10.377939 40 H 12.468669 11.501537 9.148507 8.431835 8.959592 41 H 10.031615 9.050658 6.721142 5.953507 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682207 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292114 23 C 6.438191 7.627957 8.226864 7.786925 6.663114 24 C 6.546290 7.628624 7.996227 7.389755 6.305837 25 C 7.851457 8.844163 9.091491 8.425194 7.419268 26 C 8.971464 9.999831 10.340903 9.744404 8.730622 27 C 10.197258 11.162483 11.412438 10.772574 9.815303 28 C 10.436831 11.301120 11.380241 10.647147 9.770810 29 C 9.498066 10.298790 10.263141 9.458790 8.623679 30 C 8.172629 9.030994 9.063680 8.277000 7.373232 31 C 11.796523 12.612671 12.630414 11.878248 11.054363 32 H 5.019125 5.267993 5.524102 5.423184 5.115719 33 H 4.320200 5.469376 6.374489 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295573 8.490842 9.168637 8.799751 7.691587 38 H 9.014655 10.111178 10.590583 10.082395 9.026384 39 H 11.077573 12.066646 12.377242 11.780122 10.812031 40 H 9.915041 10.618377 10.442252 9.574049 8.829551 41 H 7.509179 8.299791 8.218587 7.358162 6.492680 42 H 4.064022 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023060 11.367625 33 H 4.657976 5.281871 6.618390 7.223216 8.667982 34 H 3.876919 4.599329 6.246388 6.584634 7.954138 35 H 6.016417 7.075049 9.163551 8.899604 9.932462 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213515 5.386460 6.700248 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504151 13.754808 13.975427 12.974609 11.645441 33 H 9.518892 10.870273 11.429838 10.739390 9.370653 34 H 8.958988 10.240244 10.620553 9.795376 8.450049 35 H 11.177410 12.202387 12.116710 10.983389 9.839438 36 H 6.256685 7.328340 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309546 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459309 9.569012 8.549018 7.262259 43 H 7.710118 8.960140 9.318277 8.507796 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007161 5.231224 3.863903 0.000000 35 H 13.322939 6.174352 7.359775 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830691 37 H 6.603566 10.700541 7.227255 6.994570 10.089689 38 H 4.578616 12.503849 9.247998 8.872523 11.455939 39 H 2.673208 14.639041 11.586626 11.052212 13.168229 40 H 2.675695 13.317641 11.369113 10.312961 11.104178 41 H 4.596226 10.899083 8.944092 7.901008 8.981278 42 H 10.892000 4.586983 3.832677 4.533060 6.145959 43 H 10.692605 5.132249 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482681 10.392364 8.886110 43 H 3.315434 6.043049 7.672757 9.782190 9.039112 41 42 43 41 H 0.000000 42 H 6.522829 0.000000 43 H 6.670689 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708505632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000031 0.000018 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2101 706. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3427. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 0.000000024 0.000000060 2 9 -0.000001232 -0.000000321 0.000000572 3 9 -0.000000646 -0.000000014 -0.000000253 4 8 -0.000000320 -0.000000028 -0.000000082 5 1 -0.000000320 -0.000000076 0.000000145 6 7 -0.000001106 0.000000031 -0.000000632 7 7 -0.000001024 0.000000063 -0.000000651 8 7 -0.000000764 0.000000052 -0.000000588 9 7 0.000000409 0.000000018 0.000000063 10 7 0.000001962 0.000000121 0.000000467 11 6 -0.000001242 0.000000043 -0.000000672 12 6 -0.000000803 0.000000045 -0.000000583 13 6 -0.000000476 0.000000085 -0.000000501 14 6 -0.000000395 -0.000000007 -0.000000156 15 6 -0.000000657 -0.000000093 0.000000033 16 6 -0.000000828 -0.000000165 0.000000220 17 6 -0.000001089 -0.000000243 0.000000380 18 6 -0.000001181 -0.000000266 0.000000339 19 6 -0.000001013 -0.000000138 0.000000141 20 6 -0.000000770 -0.000000101 -0.000000032 21 6 -0.000000122 0.000000005 -0.000000090 22 6 0.000000188 0.000000040 0.000000004 23 6 0.000000690 0.000000055 0.000000148 24 6 0.000000694 0.000000055 0.000000145 25 6 0.000000963 0.000000063 0.000000208 26 6 0.000001264 0.000000087 0.000000271 27 6 0.000001518 0.000000098 0.000000346 28 6 0.000001485 0.000000091 0.000000334 29 6 0.000001188 0.000000078 0.000000277 30 6 0.000000932 0.000000051 0.000000211 31 6 0.000001740 0.000000111 0.000000424 32 1 -0.000001481 0.000000018 -0.000000743 33 1 -0.000000620 0.000000073 -0.000000529 34 1 -0.000000769 -0.000000177 0.000000265 35 1 -0.000001356 -0.000000309 0.000000489 36 1 -0.000000155 0.000000015 -0.000000131 37 1 0.000000883 0.000000054 0.000000212 38 1 0.000001299 0.000000089 0.000000283 39 1 0.000001749 0.000000113 0.000000403 40 1 0.000001155 0.000000070 0.000000276 41 1 0.000000700 0.000000047 0.000000156 42 1 -0.000000509 0.000000104 -0.000000603 43 1 -0.000000270 0.000000140 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000025 RMS 0.000000006 Search for a local minimum. Step number 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= -1.59D-11 DEPred=-3.95D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00313 0.00385 0.00596 0.00938 Eigenvalues --- 0.01203 0.01507 0.01529 0.01706 0.01786 Eigenvalues --- 0.01811 0.01844 0.01893 0.02024 0.02064 Eigenvalues --- 0.02064 0.02122 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02201 0.02207 0.02234 Eigenvalues --- 0.02296 0.02373 0.02408 0.02475 0.02509 Eigenvalues --- 0.02545 0.03862 0.04640 0.04754 0.05493 Eigenvalues --- 0.05623 0.06275 0.06565 0.07239 0.07441 Eigenvalues --- 0.07807 0.08382 0.09405 0.11922 0.12728 Eigenvalues --- 0.15237 0.15724 0.15843 0.15931 0.15955 Eigenvalues --- 0.15988 0.16003 0.16005 0.16023 0.16103 Eigenvalues --- 0.16241 0.16527 0.18769 0.20789 0.22041 Eigenvalues --- 0.22626 0.22971 0.23249 0.23596 0.23761 Eigenvalues --- 0.23930 0.24243 0.24338 0.24752 0.24958 Eigenvalues --- 0.25086 0.25136 0.25402 0.25815 0.26142 Eigenvalues --- 0.27339 0.28336 0.32028 0.33124 0.34278 Eigenvalues --- 0.34425 0.34675 0.34962 0.35199 0.35315 Eigenvalues --- 0.35357 0.35374 0.35447 0.35538 0.35767 Eigenvalues --- 0.35813 0.35925 0.36375 0.36735 0.39676 Eigenvalues --- 0.40186 0.40803 0.41131 0.41765 0.42381 Eigenvalues --- 0.43045 0.43590 0.44561 0.45444 0.45592 Eigenvalues --- 0.46430 0.46484 0.46667 0.46867 0.48679 Eigenvalues --- 0.49169 0.50901 0.51510 0.51933 0.52167 Eigenvalues --- 0.53527 0.54181 0.54449 0.55458 0.56851 Eigenvalues --- 0.59891 0.66055 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.46122332D-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= 4.69972245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002576 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 -0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 -0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12308 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13497 D5 -2.88546 -0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28888 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 -0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 -0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 -0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 0.00000 0.00000 -3.05224 D34 1.11777 0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 0.00000 0.00000 0.00000 0.00000 1.15630 D39 -0.04515 -0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99767 0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10745 -0.00000 0.00000 -0.00000 -0.00000 0.10745 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00000 -0.00000 2.24218 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07933 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12858 0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08239 -0.00000 0.00000 -0.00004 -0.00004 -3.08243 D80 0.05933 -0.00000 0.00000 -0.00004 -0.00004 0.05929 D81 0.07014 -0.00000 0.00000 -0.00004 -0.00004 0.07010 D82 -3.07132 -0.00000 0.00000 -0.00004 -0.00004 -3.07136 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.717283D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190091 5.349957 7.722742 2 9 0 -0.346567 7.424107 1.450551 3 9 0 2.945763 10.164500 4.810108 4 8 0 2.716815 5.927494 5.037836 5 1 0 1.769463 5.740037 4.989399 6 7 0 5.184293 6.078394 1.635290 7 7 0 4.918865 8.143415 2.522914 8 7 0 4.749767 7.192676 3.469662 9 7 0 1.877536 7.722021 8.748461 10 7 0 -0.094223 9.155849 15.951767 11 6 0 5.177045 7.424513 1.445417 12 6 0 4.907405 5.971752 2.921927 13 6 0 4.409615 7.546451 4.825092 14 6 0 2.907868 7.320051 5.132566 15 6 0 2.009284 8.103225 4.116312 16 6 0 1.192926 7.401860 3.223032 17 6 0 0.433624 8.113230 2.305094 18 6 0 0.410114 9.510195 2.292661 19 6 0 1.248916 10.190762 3.153994 20 6 0 2.043149 9.495831 4.024221 21 6 0 2.555603 7.840712 6.469947 22 6 0 2.199212 7.118594 7.594463 23 6 0 1.758221 5.498295 9.347339 24 6 0 1.637119 6.842511 9.730234 25 6 0 1.268096 7.316332 11.073659 26 6 0 1.078260 6.427241 12.140647 27 6 0 0.727770 6.896010 13.397093 28 6 0 0.562306 8.272386 13.604353 29 6 0 0.751981 9.170820 12.544496 30 6 0 1.101845 8.691521 11.292756 31 6 0 0.200311 8.759819 14.899011 32 1 0 5.373543 7.889675 0.488787 33 1 0 4.812883 5.059337 3.492468 34 1 0 1.173332 6.319301 3.182830 35 1 0 -0.308298 10.011688 1.644783 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603957 4.615614 9.953056 38 1 0 1.206744 5.359108 12.003156 39 1 0 0.583061 6.203135 14.218636 40 1 0 0.623877 10.235389 12.707522 41 1 0 1.249875 9.378448 10.467194 42 1 0 4.665283 8.594512 4.965614 43 1 0 4.990897 6.931035 5.516168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076519 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453888 4.581670 0.966934 0.000000 6 N 6.822971 5.695215 5.637974 4.205774 4.798499 7 N 6.502909 5.421452 3.634443 4.010506 4.666744 8 N 5.294926 5.486619 3.725985 2.862298 3.647187 9 N 2.603167 7.635108 4.755779 4.206359 4.250939 10 N 9.349853 14.606432 11.592905 11.723400 11.632480 11 C 7.254687 5.523614 4.879272 4.604267 5.197007 12 C 5.551418 5.646105 4.999240 3.045934 3.764945 13 C 4.259958 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540871 3.621812 2.367952 2.466498 2.530702 16 C 5.045001 2.347812 3.636403 2.790968 2.492810 17 C 6.330226 1.346786 4.098005 4.178310 3.823873 18 C 7.068358 2.373495 3.632516 5.068787 4.830561 19 C 6.722549 3.619622 2.371222 4.886619 4.842379 20 C 5.557780 4.077567 1.370930 3.770181 3.887474 21 C 2.811931 5.812958 2.882235 2.395273 2.687540 22 C 1.773307 6.657476 4.193746 2.867573 2.978500 23 C 1.687552 8.396317 6.615904 4.435643 4.364654 24 C 2.561937 8.533840 6.079128 4.901184 4.869136 25 C 3.993163 9.758225 7.082280 6.360725 6.305100 26 C 4.681303 10.830607 8.437504 7.306473 7.217365 27 C 6.060275 12.006372 9.451922 8.647052 8.550481 28 C 6.766361 12.217223 9.305897 9.139237 9.060213 29 C 6.317948 11.284212 8.100669 8.410094 8.359727 30 C 5.009524 10.028621 6.898871 7.026521 6.992087 31 C 8.190557 13.525690 10.549721 10.563979 10.477678 32 H 8.301484 5.819055 5.453693 5.621584 6.153523 33 H 4.985851 6.031707 5.593300 2.745061 3.459271 34 H 4.752287 2.555676 4.535979 2.444770 1.988621 35 H 8.057002 2.595143 4.542197 6.111035 5.809522 36 H 3.760362 6.100565 2.211804 3.376381 3.650223 37 H 2.420147 9.164320 7.683781 5.207578 5.092112 38 H 4.391924 10.864367 8.823599 7.149759 7.046598 39 H 6.745895 12.859976 10.478319 9.429527 9.316696 40 H 7.153217 11.643216 8.231970 9.042259 9.004998 41 H 4.964350 9.363115 5.957897 6.598404 6.596533 42 H 4.924984 6.232508 2.333622 3.303745 4.066247 43 H 3.900421 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014571 6.941519 6.032880 0.000000 10 N 15.565826 14.369765 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796473 14.315428 13 C 3.595852 2.432227 1.441545 4.672801 12.111053 14 C 4.353706 3.395927 2.484767 3.781251 11.377074 15 C 4.509556 3.317559 2.959308 4.649675 12.066927 16 C 4.494830 3.862990 3.571513 5.576877 12.913323 17 C 5.211338 4.490628 4.564288 6.614749 13.696618 18 C 5.916264 4.716984 5.058539 6.857715 13.673006 19 C 5.891114 4.249520 4.619971 6.147187 12.909611 20 C 5.220407 3.514640 3.596921 5.048987 12.122306 21 C 5.778380 4.610391 3.773064 2.380229 9.932576 22 C 6.745699 5.845287 4.850237 1.341384 8.902515 23 C 8.458734 7.972396 6.809358 2.306046 7.773527 24 C 8.870989 8.025439 7.000426 1.339857 6.859777 25 C 10.293293 9.334207 8.364096 2.437734 5.388476 26 C 11.284668 10.497442 9.447319 3.717825 4.831630 27 C 12.604329 11.720455 10.715333 4.859428 3.508404 28 C 13.016714 11.907751 11.018738 5.060872 2.592660 29 C 12.174533 10.901862 10.111774 4.216133 3.510809 30 C 10.805622 9.580198 8.760975 2.831089 4.832448 31 C 14.420694 13.259431 12.400948 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582675 14.003401 34 H 4.305894 4.218045 3.692688 5.782714 13.141478 35 H 6.755697 5.620035 6.071329 7.777062 14.334158 36 H 6.287980 4.768022 4.186307 2.555839 9.728225 37 H 9.172990 8.867976 7.653219 3.343001 7.712462 38 H 11.127933 10.554960 9.419952 4.077543 5.630211 39 H 13.398787 12.623542 11.570699 5.822843 3.490125 40 H 12.675659 11.249424 10.564996 4.854158 3.493737 41 H 10.216287 8.837329 8.123565 2.468148 5.651255 42 H 4.206100 2.496913 2.051867 4.779404 11.985973 43 H 3.978142 3.230267 2.077207 4.557015 11.819897 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198696 3.790626 2.563973 1.566393 0.000000 16 C 4.362756 3.991645 3.596469 2.567886 1.398679 17 C 4.869643 4.998112 4.741322 3.840001 2.400691 18 C 5.271767 5.756925 5.124989 4.370419 2.804035 19 C 5.099174 5.589137 4.446906 3.861069 2.421162 20 C 4.556522 4.673130 3.168854 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521064 3.569083 2.569769 3.619821 23 C 8.822644 7.171293 5.628103 4.733370 5.849131 24 C 9.028178 7.603028 5.678264 4.793892 5.765763 25 C 10.392047 9.027912 6.997620 6.163234 7.040826 26 C 11.497067 9.992729 8.115904 7.297793 8.250193 27 C 12.763931 11.316038 9.351912 8.557748 9.446298 28 C 13.032822 11.759551 9.612710 8.841934 9.599234 29 C 12.075609 10.958806 8.695174 7.937878 8.588064 30 C 10.732318 9.589067 7.354128 6.564343 7.257471 31 C 14.406600 13.167407 10.985188 10.236565 10.953086 32 H 1.081724 3.133031 4.455391 5.288545 4.952048 33 H 3.149141 1.080256 2.850307 3.380804 4.185046 34 H 4.502202 3.759278 3.830986 2.794922 2.180044 35 H 6.068131 6.719802 6.200844 5.454655 3.888685 36 H 5.965563 5.260125 2.901351 2.194710 2.670791 37 H 9.645558 7.885978 6.538924 5.679022 6.811409 38 H 11.467129 9.825423 8.158888 7.344666 8.389073 39 H 13.629071 12.098311 10.231602 9.445046 10.377929 40 H 12.468656 11.501526 9.148492 8.431831 8.959596 41 H 10.031600 9.050644 6.721122 5.953503 6.522008 42 H 3.744675 3.333790 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494692 5.664276 6.085206 5.482613 4.292113 23 C 6.438187 7.627952 8.226859 7.786922 6.663112 24 C 6.546286 7.628619 7.996223 7.389751 6.305835 25 C 7.851452 8.844157 9.091485 8.425189 7.419265 26 C 8.971449 9.999811 10.340883 9.744391 8.730615 27 C 10.197243 11.162464 11.412418 10.772561 9.815296 28 C 10.436825 11.301113 11.380234 10.647141 9.770806 29 C 9.498070 10.298796 10.263146 9.458793 8.623679 30 C 8.172635 9.031002 9.063688 8.277005 7.373233 31 C 11.796517 12.612663 12.630406 11.878241 11.054358 32 H 5.019125 5.267993 5.524100 5.423180 5.115717 33 H 4.320197 5.469372 6.374484 6.256833 5.257059 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295569 8.490837 9.168633 8.799749 7.691586 38 H 9.014632 10.111147 10.590555 10.082377 9.026375 39 H 11.077553 12.066618 12.377215 11.780104 10.812021 40 H 9.915052 10.618393 10.442267 9.574057 8.829553 41 H 7.509196 8.299814 8.218610 7.358176 6.492686 42 H 4.064022 5.021647 5.107800 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028042 4.733107 3.021235 2.508957 1.401779 27 C 7.226258 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474750 5.550580 4.972099 3.758266 2.422573 30 C 5.108501 4.166016 3.796337 2.479280 1.402422 31 C 8.800074 7.748913 6.624628 5.697082 4.225771 32 H 6.611918 7.820586 9.862210 10.023062 11.367626 33 H 4.657976 5.281873 6.618395 7.223221 8.667987 34 H 3.876919 4.599327 6.246384 6.584630 7.954133 35 H 6.016417 7.075047 9.163546 8.899599 9.932455 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238263 2.943201 38 H 6.212421 4.849470 2.716038 2.748068 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955099 6.191888 5.917570 4.626287 3.406673 41 H 4.477449 3.776343 4.070391 2.669091 2.149524 42 H 2.698515 3.894956 6.102220 5.911082 7.105127 43 H 2.769090 3.485397 5.213521 5.386466 6.700254 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504160 13.754816 13.975427 12.974602 11.645433 33 H 9.518907 10.870286 11.429844 10.739387 9.370649 34 H 8.958973 10.240230 10.620549 9.795381 8.450056 35 H 11.177387 12.202364 12.116702 10.983397 9.839448 36 H 6.256687 7.328341 7.316419 6.222810 4.923649 37 H 2.888582 4.222476 5.271527 5.309550 4.319714 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309326 9.459322 9.569013 8.549007 7.262247 43 H 7.710140 8.960159 9.318282 8.507787 7.182827 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848293 4.165003 0.000000 34 H 12.007157 5.231225 3.863899 0.000000 35 H 13.322929 6.174349 7.359770 4.265505 0.000000 36 H 8.633606 6.800866 5.438370 4.512120 5.830692 37 H 6.603570 10.700544 7.227260 6.994566 10.089685 38 H 4.578615 12.503866 9.248022 8.872499 11.455904 39 H 2.673208 14.639054 11.586646 11.052192 13.168196 40 H 2.675695 13.317628 11.369104 10.312973 11.104197 41 H 4.596226 10.899069 8.944079 7.901026 8.981305 42 H 10.892001 4.586983 3.832677 4.533060 6.145959 43 H 10.692610 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613391 2.216635 0.000000 39 H 8.329892 4.664507 2.451472 0.000000 40 H 6.545349 6.334786 4.961248 4.306299 0.000000 41 H 4.113429 4.803572 4.303038 4.959897 2.478970 42 H 2.677657 7.076576 8.482708 10.392384 8.886090 43 H 3.315434 6.043054 7.672794 9.782219 9.039093 41 42 43 41 H 0.000000 42 H 6.522802 0.000000 43 H 6.670662 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149108 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709673753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000037 -0.000021 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 963. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1716 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2514 1730. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 0.000000008 0.000000090 2 9 -0.000001216 -0.000000315 0.000000569 3 9 -0.000000635 -0.000000028 -0.000000245 4 8 -0.000000317 -0.000000041 -0.000000106 5 1 -0.000000311 -0.000000069 0.000000156 6 7 -0.000001075 0.000000019 -0.000000656 7 7 -0.000001053 0.000000012 -0.000000694 8 7 -0.000000726 0.000000019 -0.000000562 9 7 0.000000435 0.000000021 0.000000004 10 7 0.000001960 0.000000123 0.000000475 11 6 -0.000001229 0.000000114 -0.000000690 12 6 -0.000000842 0.000000078 -0.000000568 13 6 -0.000000533 0.000000047 -0.000000465 14 6 -0.000000370 0.000000087 -0.000000156 15 6 -0.000000619 -0.000000163 0.000000108 16 6 -0.000000845 -0.000000117 0.000000183 17 6 -0.000001100 -0.000000247 0.000000360 18 6 -0.000001148 -0.000000261 0.000000364 19 6 -0.000001014 -0.000000179 0.000000154 20 6 -0.000000806 -0.000000059 -0.000000081 21 6 -0.000000123 -0.000000055 -0.000000175 22 6 0.000000177 0.000000092 0.000000085 23 6 0.000000690 0.000000066 0.000000109 24 6 0.000000655 0.000000033 0.000000218 25 6 0.000000971 0.000000089 0.000000209 26 6 0.000001289 0.000000080 0.000000220 27 6 0.000001523 0.000000134 0.000000391 28 6 0.000001493 0.000000063 0.000000311 29 6 0.000001161 0.000000097 0.000000292 30 6 0.000000934 -0.000000006 0.000000173 31 6 0.000001732 0.000000119 0.000000444 32 1 -0.000001476 0.000000010 -0.000000752 33 1 -0.000000627 0.000000074 -0.000000507 34 1 -0.000000780 -0.000000175 0.000000288 35 1 -0.000001372 -0.000000323 0.000000494 36 1 -0.000000157 0.000000037 -0.000000137 37 1 0.000000887 0.000000040 0.000000217 38 1 0.000001312 0.000000085 0.000000280 39 1 0.000001757 0.000000116 0.000000405 40 1 0.000001145 0.000000067 0.000000276 41 1 0.000000689 0.000000051 0.000000145 42 1 -0.000000484 0.000000113 -0.000000608 43 1 -0.000000269 0.000000144 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000019 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 DE= -6.37D-12 DEPred=-1.72D-12 R= 3.71D+00 Trust test= 3.71D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00306 0.00387 0.00590 0.00927 Eigenvalues --- 0.01205 0.01505 0.01529 0.01704 0.01786 Eigenvalues --- 0.01812 0.01859 0.01885 0.02024 0.02064 Eigenvalues --- 0.02064 0.02114 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02201 0.02207 0.02237 Eigenvalues --- 0.02295 0.02374 0.02408 0.02475 0.02509 Eigenvalues --- 0.02547 0.03871 0.04638 0.04751 0.05486 Eigenvalues --- 0.05610 0.06292 0.06565 0.07211 0.07433 Eigenvalues --- 0.07800 0.08381 0.09397 0.11859 0.12712 Eigenvalues --- 0.15205 0.15721 0.15831 0.15932 0.15955 Eigenvalues --- 0.15987 0.16003 0.16005 0.16024 0.16099 Eigenvalues --- 0.16239 0.16533 0.18745 0.20806 0.22041 Eigenvalues --- 0.22625 0.22969 0.23238 0.23591 0.23759 Eigenvalues --- 0.23925 0.24233 0.24337 0.24738 0.24962 Eigenvalues --- 0.25084 0.25135 0.25403 0.25814 0.26126 Eigenvalues --- 0.27326 0.28354 0.32003 0.33132 0.34272 Eigenvalues --- 0.34417 0.34676 0.34962 0.35199 0.35315 Eigenvalues --- 0.35357 0.35375 0.35447 0.35539 0.35766 Eigenvalues --- 0.35814 0.35927 0.36368 0.36740 0.39691 Eigenvalues --- 0.40187 0.40868 0.41184 0.41782 0.42382 Eigenvalues --- 0.43008 0.43552 0.44562 0.45441 0.45572 Eigenvalues --- 0.46442 0.46490 0.46661 0.46862 0.48665 Eigenvalues --- 0.49182 0.50891 0.51531 0.51939 0.52180 Eigenvalues --- 0.53490 0.54173 0.54498 0.55467 0.56852 Eigenvalues --- 0.59886 0.66081 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.15618506D-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= 4.96071474D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006482 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 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1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 -0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13497 0.00000 0.00000 -0.00001 -0.00001 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00001 -0.00001 -2.88547 D6 -0.78543 0.00000 0.00000 -0.00001 -0.00001 -0.78543 D7 1.28888 -0.00000 0.00000 -0.00001 -0.00001 1.28887 D8 0.00239 0.00000 0.00000 -0.00000 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D45 0.10745 0.00000 0.00000 0.00001 0.00001 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00001 0.00001 -1.94154 D48 1.20790 0.00000 0.00000 0.00001 0.00001 1.20790 D49 2.24218 0.00000 0.00000 0.00001 0.00001 2.24219 D50 -0.89155 0.00000 0.00000 0.00001 0.00001 -0.89154 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05691 D55 0.05754 0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D72 -3.11993 0.00000 0.00000 -0.00001 -0.00001 -3.11994 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 0.00001 0.00001 -3.12857 D78 0.00263 0.00000 0.00000 0.00001 0.00001 0.00264 D79 -3.08243 0.00000 0.00000 0.00010 0.00010 -3.08233 D80 0.05929 0.00000 0.00000 0.00010 0.00010 0.05939 D81 0.07010 0.00000 0.00000 0.00011 0.00011 0.07020 D82 -3.07136 0.00000 0.00000 0.00010 0.00010 -3.07126 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00001 0.00001 0.00782 D85 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00001 -0.00001 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13891 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.135118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190055 5.349959 7.722734 2 9 0 -0.346551 7.424158 1.450523 3 9 0 2.945787 10.164500 4.810114 4 8 0 2.716782 5.927497 5.037829 5 1 0 1.769428 5.740052 4.989392 6 7 0 5.184290 6.078362 1.635305 7 7 0 4.918879 8.143387 2.522924 8 7 0 4.749763 7.192651 3.469672 9 7 0 1.877526 7.722024 8.748460 10 7 0 -0.094203 9.155836 15.951778 11 6 0 5.177060 7.424481 1.445430 12 6 0 4.907392 5.971725 2.921940 13 6 0 4.409605 7.546431 4.825100 14 6 0 2.907853 7.320051 5.132563 15 6 0 2.009287 8.103239 4.116305 16 6 0 1.192927 7.401887 3.223017 17 6 0 0.433641 8.113268 2.305075 18 6 0 0.410149 9.510234 2.292645 19 6 0 1.248952 10.190788 3.153986 20 6 0 2.043170 9.495844 4.024218 21 6 0 2.555588 7.840713 6.469944 22 6 0 2.199192 7.118597 7.594459 23 6 0 1.758193 5.498298 9.347333 24 6 0 1.637107 6.842514 9.730232 25 6 0 1.268093 7.316333 11.073660 26 6 0 1.078374 6.427248 12.140674 27 6 0 0.727890 6.896013 13.397123 28 6 0 0.562315 8.272380 13.604360 29 6 0 0.751875 9.170807 12.544477 30 6 0 1.101735 8.691512 11.292734 31 6 0 0.200326 8.759808 14.899021 32 1 0 5.373570 7.889639 0.488801 33 1 0 4.812854 5.059311 3.492482 34 1 0 1.173319 6.319328 3.182813 35 1 0 -0.308252 10.011737 1.644762 36 1 0 2.567365 8.918200 6.597739 37 1 0 1.603916 4.615618 9.953048 38 1 0 1.206952 5.359124 12.003200 39 1 0 0.583272 6.203143 14.218686 40 1 0 0.623686 10.235369 12.707485 41 1 0 1.249677 9.378435 10.467152 42 1 0 4.665286 8.594490 4.965623 43 1 0 4.990875 6.931008 5.516181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076531 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453894 4.581669 0.966934 0.000000 6 N 6.822961 5.695219 5.637981 4.205772 4.798503 7 N 6.502902 5.421447 3.634450 4.010503 4.666745 8 N 5.294917 5.486618 3.725990 2.862296 3.647188 9 N 2.603167 7.635124 4.755779 4.206360 4.250940 10 N 9.349850 14.606464 11.592913 11.723400 11.632481 11 C 7.254680 5.523613 4.879280 4.604264 5.197010 12 C 5.551408 5.646109 4.999246 3.045933 3.764949 13 C 4.259950 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466497 2.530704 16 C 5.045010 2.347813 3.636403 2.790968 2.492815 17 C 6.330237 1.346786 4.098005 4.178310 3.823877 18 C 7.068367 2.373495 3.632516 5.068786 4.830564 19 C 6.722556 3.619622 2.371223 4.886618 4.842381 20 C 5.557784 4.077567 1.370930 3.770181 3.887476 21 C 2.811931 5.812961 2.882234 2.395273 2.687537 22 C 1.773307 6.657486 4.193746 2.867573 2.978499 23 C 1.687552 8.396338 6.615903 4.435643 4.364656 24 C 2.561937 8.533861 6.079128 4.901184 4.869137 25 C 3.993162 9.758251 7.082281 6.360725 6.305102 26 C 4.681301 10.830677 8.437499 7.306473 7.217384 27 C 6.060272 12.006440 9.451920 8.647053 8.550496 28 C 6.766358 12.217252 9.305902 9.139237 9.060214 29 C 6.317946 11.284198 8.100681 8.410094 8.359713 30 C 5.009523 10.028601 6.898882 7.026521 6.992071 31 C 8.190555 13.525721 10.549727 10.563979 10.477679 32 H 8.301477 5.819052 5.453702 5.621581 6.153525 33 H 4.985839 6.031713 5.593304 2.745061 3.459276 34 H 4.752295 2.555676 4.535978 2.444769 1.988626 35 H 8.057013 2.595142 4.542197 6.111035 5.809526 36 H 3.760362 6.100565 2.211802 3.376381 3.650220 37 H 2.420148 9.164341 7.683780 5.207579 5.092115 38 H 4.391920 10.864471 8.823586 7.149758 7.046630 39 H 6.745893 12.860071 10.478313 9.429528 9.316721 40 H 7.153216 11.643173 8.231989 9.042259 9.004975 41 H 4.964349 9.363052 5.957916 6.598403 6.596501 42 H 4.924978 6.232505 2.333623 3.303745 4.066248 43 H 3.900408 6.727621 3.890551 2.531275 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941517 6.032875 0.000000 10 N 15.565819 14.369765 13.532223 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796467 14.315418 13 C 3.595852 2.432227 1.441545 4.672795 12.111046 14 C 4.353708 3.395927 2.484767 3.781251 11.377076 15 C 4.509561 3.317559 2.959310 4.649681 12.066940 16 C 4.494834 3.862987 3.571512 5.576888 12.913342 17 C 5.211344 4.490626 4.564289 6.614762 13.696645 18 C 5.916271 4.716985 5.058541 6.857728 13.673035 19 C 5.891123 4.249523 4.619974 6.147197 12.909635 20 C 5.220414 3.514644 3.596924 5.048994 12.122321 21 C 5.778381 4.610392 3.773064 2.380229 9.932579 22 C 6.745696 5.845284 4.850233 1.341384 8.902516 23 C 8.458722 7.972388 6.809347 2.306046 7.773523 24 C 8.870980 8.025433 7.000417 1.339857 6.859776 25 C 10.293284 9.334202 8.364086 2.437734 5.388475 26 C 11.284637 10.497414 9.447285 3.717823 4.831630 27 C 12.604301 11.720432 10.715303 4.859427 3.508404 28 C 13.016706 11.907749 11.018730 5.060873 2.592660 29 C 12.174545 10.901881 10.111789 4.216137 3.510809 30 C 10.805635 9.580218 8.760992 2.831093 4.832448 31 C 14.420687 13.259430 12.400942 6.459056 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582667 14.003385 34 H 4.305896 4.218040 3.692687 5.782723 13.141494 35 H 6.755705 5.620035 6.071331 7.777077 14.334193 36 H 6.287983 4.768025 4.186309 2.555839 9.728230 37 H 9.172979 8.867969 7.653210 3.343001 7.712454 38 H 11.127882 10.554911 9.419895 4.077536 5.630213 39 H 13.398747 12.623505 11.570655 5.822840 3.490125 40 H 12.675685 11.249460 10.565029 4.854164 3.493736 41 H 10.216319 8.837371 8.123606 2.468156 5.651256 42 H 4.206100 2.496914 2.051867 4.779399 11.985969 43 H 3.978141 3.230268 2.077207 4.557003 11.819880 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549530 0.000000 15 C 4.198699 3.790630 2.563972 1.566392 0.000000 16 C 4.362756 3.991649 3.596468 2.567885 1.398679 17 C 4.869644 4.998117 4.741321 3.840001 2.400691 18 C 5.271772 5.756931 5.124988 4.370419 2.804035 19 C 5.099181 5.589143 4.446906 3.861068 2.421162 20 C 4.556529 4.673136 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521059 3.569078 2.569769 3.619825 23 C 8.822635 7.171280 5.628093 4.733369 5.849138 24 C 9.028172 7.603017 5.678254 4.793892 5.765771 25 C 10.392041 9.027901 6.997609 6.163234 7.040836 26 C 11.497040 9.992693 8.115867 7.297788 8.250214 27 C 12.763908 11.316006 9.351879 8.557745 9.446319 28 C 13.032819 11.759540 9.612702 8.841935 9.599245 29 C 12.075626 10.958816 8.695192 7.937884 8.588065 30 C 10.732336 9.589080 7.354149 6.564348 7.257468 31 C 14.406598 13.167397 10.985181 10.236567 10.953099 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149142 1.080256 2.850307 3.380805 4.185050 34 H 4.502200 3.759280 3.830984 2.794921 2.180044 35 H 6.068135 6.719808 6.200843 5.454655 3.888686 36 H 5.965567 5.260127 2.901353 2.194710 2.670791 37 H 9.645550 7.885966 6.538915 5.679022 6.811417 38 H 11.467081 9.825366 8.158825 7.344654 8.389101 39 H 13.629036 12.098265 10.231554 9.445040 10.377956 40 H 12.468688 11.501552 9.148528 8.431841 8.959589 41 H 10.031636 9.050678 6.721170 5.953514 6.521992 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682209 4.983978 4.269160 2.997267 22 C 4.494700 5.664285 6.085214 5.482619 4.292117 23 C 6.438200 7.627968 8.226875 7.786933 6.663118 24 C 6.546300 7.628637 7.996240 7.389764 6.305843 25 C 7.851468 8.844178 9.091506 8.425205 7.419275 26 C 8.971490 9.999867 10.340938 9.744428 8.730634 27 C 10.197284 11.162518 11.412473 10.772599 9.815316 28 C 10.436843 11.301137 11.380260 10.647162 9.770820 29 C 9.498064 10.298787 10.263140 9.458793 8.623683 30 C 8.172624 9.030987 9.063675 8.276999 7.373234 31 C 11.796536 12.612689 12.630434 11.878264 11.054373 32 H 5.019125 5.267993 5.524104 5.423188 5.115724 33 H 4.320202 5.469378 6.374491 6.256839 5.257064 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295583 8.490854 9.168649 8.799759 7.691592 38 H 9.014693 10.111229 10.590632 10.082427 9.026399 39 H 11.077608 12.066694 12.377289 11.780154 10.812047 40 H 9.915029 10.618360 10.442237 9.574043 8.829551 41 H 7.509158 8.299763 8.218561 7.358146 6.492674 42 H 4.064020 5.021644 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733103 3.021234 2.508955 1.401779 27 C 7.226254 5.990424 4.406351 3.778310 2.422183 28 C 7.420200 6.334784 5.219955 4.267149 2.795817 29 C 6.474757 5.550583 4.972095 3.758265 2.422573 30 C 5.108508 4.166019 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225771 32 H 6.611919 7.820585 9.862203 10.023057 11.367623 33 H 4.657974 5.281866 6.618379 7.223207 8.667972 34 H 3.876920 4.599333 6.246397 6.584643 7.954148 35 H 6.016419 7.075056 9.163565 8.899619 9.932481 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841378 3.490301 1.081580 2.238261 2.943197 38 H 6.212409 4.849462 2.716039 2.748065 2.167591 39 H 8.161781 6.879654 5.060369 4.654630 3.405784 40 H 6.955110 6.191892 5.917566 4.626287 3.406673 41 H 4.477462 3.776349 4.070386 2.669091 2.149524 42 H 2.698515 3.894953 6.102211 5.911074 7.105119 43 H 2.769088 3.485387 5.213503 5.386448 6.700235 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504136 13.754796 13.975426 12.974620 11.645451 33 H 9.518867 10.870250 11.429828 10.739393 9.370658 34 H 8.959014 10.240269 10.620564 9.795371 8.450042 35 H 11.177453 12.202430 12.116733 10.983388 9.839432 36 H 6.256682 7.328338 7.316423 6.222821 4.923661 37 H 2.888581 4.222472 5.271519 5.309541 4.319706 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309286 9.459287 9.569007 8.549032 7.262275 43 H 7.710081 8.960107 9.318265 8.507806 7.182851 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848277 4.165003 0.000000 34 H 12.007172 5.231222 3.863904 0.000000 35 H 13.322963 6.174354 7.359777 4.265506 0.000000 36 H 8.633611 6.800871 5.438370 4.512119 5.830692 37 H 6.603561 10.700537 7.227245 6.994579 10.089703 38 H 4.578617 12.503823 9.247959 8.872562 11.455998 39 H 2.673208 14.639022 11.586595 11.052247 13.168286 40 H 2.675695 13.317661 11.369125 10.312946 11.104160 41 H 4.596226 10.899105 8.944109 7.900985 8.981246 42 H 10.891997 4.586983 3.832676 4.533058 6.145957 43 H 10.692593 5.132249 2.762299 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613377 2.216642 0.000000 39 H 8.329886 4.664506 2.451474 0.000000 40 H 6.545367 6.334775 4.961249 4.306299 0.000000 41 H 4.113450 4.803562 4.303037 4.959897 2.478971 42 H 2.677661 7.076568 8.482639 10.392331 8.886138 43 H 3.315434 6.043039 7.672699 9.782144 9.039137 41 42 43 41 H 0.000000 42 H 6.522866 0.000000 43 H 6.670725 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706261138 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000093 0.000053 -0.000030 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 366 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2848 1376. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000350 0.000000039 0.000000021 2 9 -0.000001239 -0.000000318 0.000000589 3 9 -0.000000706 -0.000000040 -0.000000313 4 8 -0.000000333 -0.000000027 -0.000000016 5 1 -0.000000327 -0.000000088 0.000000116 6 7 -0.000001105 0.000000018 -0.000000617 7 7 -0.000001017 0.000000122 -0.000000621 8 7 -0.000000766 0.000000075 -0.000000605 9 7 0.000000388 0.000000039 0.000000075 10 7 0.000001963 0.000000122 0.000000475 11 6 -0.000001265 -0.000000025 -0.000000630 12 6 -0.000000801 0.000000036 -0.000000623 13 6 -0.000000438 0.000000112 -0.000000529 14 6 -0.000000385 -0.000000040 -0.000000193 15 6 -0.000000713 -0.000000042 -0.000000029 16 6 -0.000000800 -0.000000198 0.000000277 17 6 -0.000001087 -0.000000285 0.000000368 18 6 -0.000001181 -0.000000196 0.000000332 19 6 -0.000001002 -0.000000205 0.000000150 20 6 -0.000000710 -0.000000034 0.000000039 21 6 -0.000000117 0.000000074 -0.000000032 22 6 0.000000179 -0.000000023 -0.000000062 23 6 0.000000699 0.000000040 0.000000175 24 6 0.000000722 0.000000052 0.000000125 25 6 0.000000962 0.000000048 0.000000200 26 6 0.000001242 0.000000098 0.000000336 27 6 0.000001520 0.000000083 0.000000316 28 6 0.000001474 0.000000133 0.000000379 29 6 0.000001197 0.000000039 0.000000278 30 6 0.000000922 0.000000117 0.000000260 31 6 0.000001759 0.000000079 0.000000340 32 1 -0.000001486 0.000000018 -0.000000729 33 1 -0.000000610 0.000000073 -0.000000553 34 1 -0.000000767 -0.000000182 0.000000229 35 1 -0.000001352 -0.000000295 0.000000487 36 1 -0.000000149 -0.000000009 -0.000000120 37 1 0.000000869 0.000000056 0.000000210 38 1 0.000001290 0.000000086 0.000000295 39 1 0.000001754 0.000000110 0.000000394 40 1 0.000001161 0.000000070 0.000000269 41 1 0.000000702 0.000000045 0.000000166 42 1 -0.000000525 0.000000090 -0.000000594 43 1 -0.000000270 0.000000136 -0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000020 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= 7.73D-12 DEPred=-1.14D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00311 0.00387 0.00598 0.00925 Eigenvalues --- 0.01202 0.01507 0.01529 0.01705 0.01786 Eigenvalues --- 0.01811 0.01844 0.01886 0.02024 0.02064 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02201 0.02207 0.02231 Eigenvalues --- 0.02296 0.02375 0.02410 0.02474 0.02508 Eigenvalues --- 0.02544 0.03868 0.04641 0.04754 0.05483 Eigenvalues --- 0.05610 0.06274 0.06571 0.07206 0.07442 Eigenvalues --- 0.07791 0.08381 0.09404 0.11903 0.12696 Eigenvalues --- 0.15185 0.15722 0.15840 0.15926 0.15956 Eigenvalues --- 0.15988 0.16003 0.16005 0.16024 0.16101 Eigenvalues --- 0.16230 0.16527 0.18763 0.20753 0.22040 Eigenvalues --- 0.22629 0.22965 0.23212 0.23584 0.23757 Eigenvalues --- 0.23930 0.24247 0.24345 0.24751 0.24956 Eigenvalues --- 0.25085 0.25137 0.25405 0.25814 0.26142 Eigenvalues --- 0.27337 0.28373 0.31970 0.33156 0.34262 Eigenvalues --- 0.34408 0.34674 0.34962 0.35199 0.35314 Eigenvalues --- 0.35356 0.35374 0.35446 0.35539 0.35768 Eigenvalues --- 0.35816 0.35928 0.36346 0.36725 0.39699 Eigenvalues --- 0.40185 0.40762 0.41122 0.41761 0.42383 Eigenvalues --- 0.43041 0.43601 0.44571 0.45448 0.45595 Eigenvalues --- 0.46421 0.46476 0.46667 0.46871 0.48674 Eigenvalues --- 0.49151 0.50731 0.51504 0.51903 0.52163 Eigenvalues --- 0.53477 0.54157 0.54455 0.55487 0.56872 Eigenvalues --- 0.59862 0.66082 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.96262043D-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: 0.54862 0.45138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002937 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 3.35107 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 -0.00000 2.72413 R13 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 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1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 -0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 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0.00000 0.00000 2.10843 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 -0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 -0.00000 0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 -0.00000 0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 -0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 D4 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0.00000 -3.13022 D41 1.99766 -0.00000 0.00000 -0.00000 0.00000 1.99766 D42 -1.08741 0.00000 0.00000 -0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 -0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 -0.00000 -0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 -0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94154 -0.00000 -0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 -0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 -0.00000 -0.00000 -0.00000 2.24219 D50 -0.89154 -0.00000 -0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 -0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D54 3.05691 -0.00000 -0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 -0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D60 -0.05739 0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 -0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 0.00000 0.00000 0.09082 D65 0.08874 -0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11994 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12857 0.00000 -0.00001 0.00000 -0.00000 -3.12857 D78 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D79 -3.08233 -0.00000 -0.00005 0.00000 -0.00005 -3.08237 D80 0.05939 -0.00000 -0.00004 0.00000 -0.00004 0.05935 D81 0.07020 -0.00000 -0.00005 0.00000 -0.00005 0.07016 D82 -3.07126 -0.00000 -0.00005 0.00000 -0.00005 -3.07131 D83 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.101183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349958 7.722737 2 9 0 -0.346558 7.424135 1.450536 3 9 0 2.945777 10.164500 4.810111 4 8 0 2.716797 5.927496 5.037832 5 1 0 1.769445 5.740046 4.989394 6 7 0 5.184291 6.078377 1.635298 7 7 0 4.918872 8.143399 2.522920 8 7 0 4.749765 7.192662 3.469667 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094213 9.155842 15.951773 11 6 0 5.177053 7.424496 1.445424 12 6 0 4.907398 5.971737 2.921934 13 6 0 4.409610 7.546440 4.825097 14 6 0 2.907860 7.320051 5.132565 15 6 0 2.009286 8.103233 4.116309 16 6 0 1.192927 7.401875 3.223024 17 6 0 0.433634 8.113251 2.305084 18 6 0 0.410133 9.510216 2.292653 19 6 0 1.248936 10.190776 3.153990 20 6 0 2.043161 9.495838 4.024219 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199201 7.118596 7.594461 23 6 0 1.758205 5.498296 9.347335 24 6 0 1.637112 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078322 6.427245 12.140662 27 6 0 0.727836 6.896012 13.397109 28 6 0 0.562311 8.272383 13.604357 29 6 0 0.751923 9.170813 12.544485 30 6 0 1.101785 8.691516 11.292744 31 6 0 0.200319 8.759813 14.899016 32 1 0 5.373557 7.889656 0.488794 33 1 0 4.812867 5.059323 3.492475 34 1 0 1.173325 6.319316 3.182821 35 1 0 -0.308273 10.011715 1.644772 36 1 0 2.567368 8.918200 6.597740 37 1 0 1.603934 4.615616 9.953051 38 1 0 1.206858 5.359117 12.003180 39 1 0 0.583177 6.203140 14.218664 40 1 0 0.623772 10.235379 12.707502 41 1 0 1.249766 9.378441 10.467171 42 1 0 4.665286 8.594500 4.965619 43 1 0 4.990885 6.931020 5.516175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822966 5.695217 5.637977 4.205773 4.798500 7 N 6.502905 5.421449 3.634446 4.010505 4.666744 8 N 5.294921 5.486618 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606449 11.592909 11.723399 11.632481 11 C 7.254683 5.523613 4.879276 4.604266 5.197008 12 C 5.551413 5.646107 4.999243 3.045934 3.764947 13 C 4.259954 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371222 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396328 6.615903 4.435643 4.364655 24 C 2.561937 8.533851 6.079128 4.901184 4.869137 25 C 3.993163 9.758239 7.082281 6.360725 6.305102 26 C 4.681302 10.830644 8.437501 7.306472 7.217376 27 C 6.060273 12.006409 9.451921 8.647052 8.550490 28 C 6.766359 12.217239 9.305900 9.139237 9.060214 29 C 6.317947 11.284204 8.100676 8.410094 8.359720 30 C 5.009523 10.028609 6.898878 7.026521 6.992079 31 C 8.190556 13.525706 10.549725 10.563979 10.477679 32 H 8.301480 5.819053 5.453697 5.621582 6.153523 33 H 4.985845 6.031709 5.593302 2.745061 3.459273 34 H 4.752291 2.555676 4.535978 2.444770 1.988623 35 H 8.057007 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164331 7.683780 5.207579 5.092114 38 H 4.391922 10.864423 8.823592 7.149758 7.046616 39 H 6.745894 12.860028 10.478316 9.429527 9.316710 40 H 7.153216 11.643192 8.231981 9.042259 9.004986 41 H 4.964349 9.363080 5.957908 6.598403 6.596516 42 H 4.924981 6.232507 2.333622 3.303745 4.066248 43 H 3.900414 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369765 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649678 12.066934 16 C 4.494831 3.862988 3.571512 5.576882 12.913333 17 C 5.211340 4.490627 4.564288 6.614756 13.696632 18 C 5.916268 4.716984 5.058540 6.857721 13.673021 19 C 5.891118 4.249522 4.619972 6.147192 12.909623 20 C 5.220410 3.514642 3.596923 5.048991 12.122314 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845285 4.850235 1.341384 8.902516 23 C 8.458728 7.972392 6.809353 2.306046 7.773525 24 C 8.870984 8.025436 7.000421 1.339857 6.859777 25 C 10.293289 9.334204 8.364091 2.437734 5.388475 26 C 11.284651 10.497427 9.447301 3.717824 4.831630 27 C 12.604314 11.720443 10.715317 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060873 2.592660 29 C 12.174540 10.901873 10.111782 4.216135 3.510809 30 C 10.805629 9.580209 8.760985 2.831091 4.832448 31 C 14.420690 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582671 14.003393 34 H 4.305894 4.218042 3.692687 5.782719 13.141487 35 H 6.755701 5.620035 6.071330 7.777069 14.334176 36 H 6.287981 4.768023 4.186308 2.555839 9.728228 37 H 9.172985 8.867972 7.653214 3.343001 7.712458 38 H 11.127906 10.554933 9.419921 4.077539 5.630212 39 H 13.398765 12.623521 11.570675 5.822841 3.490125 40 H 12.675674 11.249444 10.565014 4.854161 3.493737 41 H 10.216305 8.837352 8.123587 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985971 43 H 3.978142 3.230267 2.077207 4.557009 11.819888 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991647 3.596469 2.567885 1.398679 17 C 4.869643 4.998115 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861068 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619823 23 C 8.822639 7.171286 5.628098 4.733370 5.849134 24 C 9.028175 7.603023 5.678259 4.793892 5.765767 25 C 10.392043 9.027906 6.997614 6.163234 7.040831 26 C 11.497052 9.992710 8.115884 7.297790 8.250204 27 C 12.763919 11.316021 9.351894 8.557746 9.446309 28 C 13.032820 11.759546 9.612706 8.841934 9.599240 29 C 12.075618 10.958812 8.695184 7.937881 8.588064 30 C 10.732328 9.589074 7.354140 6.564346 7.257469 31 C 14.406599 13.167402 10.985184 10.236566 10.953093 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502200 3.759278 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645554 7.885972 6.538920 5.679021 6.811413 38 H 11.467103 9.825392 8.158853 7.344660 8.389088 39 H 13.629052 12.098286 10.231576 9.445043 10.377944 40 H 12.468674 11.501540 9.148512 8.431837 8.959592 41 H 10.031620 9.050663 6.721149 5.953509 6.521999 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983977 4.269159 2.997266 22 C 4.494696 5.664280 6.085210 5.482616 4.292115 23 C 6.438193 7.627960 8.226867 7.786928 6.663115 24 C 6.546293 7.628628 7.996232 7.389758 6.305839 25 C 7.851461 8.844168 9.091496 8.425197 7.419270 26 C 8.971471 9.999841 10.340912 9.744411 8.730625 27 C 10.197265 11.162493 11.412447 10.772581 9.815307 28 C 10.436835 11.301126 11.380248 10.647152 9.770813 29 C 9.498066 10.298790 10.263142 9.458792 8.623681 30 C 8.172628 9.030993 9.063680 8.277001 7.373233 31 C 11.796527 12.612676 12.630421 11.878253 11.054366 32 H 5.019125 5.267993 5.524102 5.423184 5.115720 33 H 4.320199 5.469374 6.374488 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295576 8.490845 9.168641 8.799754 7.691589 38 H 9.014665 10.111192 10.590597 10.082404 9.026388 39 H 11.077583 12.066659 12.377255 11.780131 10.812035 40 H 9.915039 10.618374 10.442250 9.574049 8.829552 41 H 7.509175 8.299785 8.218582 7.358159 6.492679 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281869 6.618387 7.223214 8.667979 34 H 3.876920 4.599330 6.246391 6.584637 7.954141 35 H 6.016418 7.075052 9.163556 8.899609 9.932468 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955105 6.191890 5.917568 4.626287 3.406673 41 H 4.477456 3.776346 4.070388 2.669091 2.149524 42 H 2.698515 3.894955 6.102215 5.911078 7.105123 43 H 2.769089 3.485392 5.213512 5.386457 6.700244 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504147 13.754805 13.975427 12.974612 11.645443 33 H 9.518885 10.870267 11.429836 10.739391 9.370654 34 H 8.958995 10.240251 10.620557 9.795376 8.450048 35 H 11.177422 12.202400 12.116718 10.983391 9.839438 36 H 6.256684 7.328339 7.316421 6.222816 4.923656 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309304 9.459303 9.569010 8.549021 7.262263 43 H 7.710108 8.960131 9.318273 8.507798 7.182841 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848285 4.165003 0.000000 34 H 12.007165 5.231223 3.863901 0.000000 35 H 13.322947 6.174351 7.359774 4.265505 0.000000 36 H 8.633609 6.800868 5.438370 4.512120 5.830692 37 H 6.603565 10.700540 7.227253 6.994572 10.089694 38 H 4.578616 12.503843 9.247988 8.872533 11.455955 39 H 2.673208 14.639036 11.586618 11.052222 13.168245 40 H 2.675695 13.317646 11.369116 10.312958 11.104176 41 H 4.596226 10.899088 8.944096 7.901003 8.981271 42 H 10.891999 4.586983 3.832677 4.533059 6.145958 43 H 10.692602 5.132248 2.762300 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545359 6.334781 4.961249 4.306299 0.000000 41 H 4.113441 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076572 8.482670 10.392355 8.886117 43 H 3.315434 6.043046 7.672743 9.782178 9.039118 41 42 43 41 H 0.000000 42 H 6.522837 0.000000 43 H 6.670697 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708170286 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000042 -0.000024 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2959 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2719 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 0.000000027 0.000000058 2 9 -0.000001235 -0.000000319 0.000000576 3 9 -0.000000634 -0.000000005 -0.000000247 4 8 -0.000000321 -0.000000015 -0.000000076 5 1 -0.000000320 -0.000000085 0.000000144 6 7 -0.000001101 0.000000042 -0.000000657 7 7 -0.000001035 0.000000033 -0.000000639 8 7 -0.000000758 0.000000067 -0.000000571 9 7 0.000000415 0.000000057 0.000000047 10 7 0.000001960 0.000000120 0.000000471 11 6 -0.000001232 0.000000031 -0.000000686 12 6 -0.000000812 0.000000071 -0.000000575 13 6 -0.000000475 0.000000077 -0.000000510 14 6 -0.000000383 0.000000004 -0.000000170 15 6 -0.000000682 -0.000000094 0.000000005 16 6 -0.000000819 -0.000000160 0.000000238 17 6 -0.000001071 -0.000000225 0.000000387 18 6 -0.000001165 -0.000000234 0.000000354 19 6 -0.000001034 -0.000000205 0.000000116 20 6 -0.000000794 -0.000000097 -0.000000036 21 6 -0.000000111 0.000000016 -0.000000103 22 6 0.000000184 0.000000014 0.000000009 23 6 0.000000687 0.000000032 0.000000151 24 6 0.000000686 0.000000040 0.000000150 25 6 0.000000967 0.000000069 0.000000214 26 6 0.000001267 0.000000076 0.000000299 27 6 0.000001522 0.000000121 0.000000355 28 6 0.000001477 0.000000097 0.000000362 29 6 0.000001175 0.000000062 0.000000294 30 6 0.000000922 0.000000075 0.000000209 31 6 0.000001756 0.000000096 0.000000378 32 1 -0.000001481 0.000000016 -0.000000740 33 1 -0.000000618 0.000000065 -0.000000527 34 1 -0.000000770 -0.000000168 0.000000262 35 1 -0.000001348 -0.000000316 0.000000497 36 1 -0.000000156 0.000000017 -0.000000129 37 1 0.000000881 0.000000046 0.000000221 38 1 0.000001306 0.000000083 0.000000280 39 1 0.000001759 0.000000113 0.000000395 40 1 0.000001151 0.000000069 0.000000268 41 1 0.000000694 0.000000046 0.000000152 42 1 -0.000000507 0.000000101 -0.000000600 43 1 -0.000000274 0.000000142 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 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= -5.00D-12 DEPred=-6.10D-12 R= 8.20D-01 Trust test= 8.20D-01 RLast= 9.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00053 0.00307 0.00389 0.00596 0.00919 Eigenvalues --- 0.01204 0.01505 0.01529 0.01703 0.01786 Eigenvalues --- 0.01812 0.01859 0.01885 0.02025 0.02064 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02236 Eigenvalues --- 0.02295 0.02375 0.02409 0.02474 0.02509 Eigenvalues --- 0.02545 0.03877 0.04638 0.04752 0.05481 Eigenvalues --- 0.05610 0.06301 0.06571 0.07207 0.07438 Eigenvalues --- 0.07779 0.08381 0.09399 0.11843 0.12691 Eigenvalues --- 0.15163 0.15725 0.15837 0.15926 0.15956 Eigenvalues --- 0.15987 0.16003 0.16005 0.16024 0.16096 Eigenvalues --- 0.16232 0.16536 0.18745 0.20843 0.22039 Eigenvalues --- 0.22629 0.22960 0.23208 0.23577 0.23752 Eigenvalues --- 0.23923 0.24235 0.24344 0.24742 0.24960 Eigenvalues --- 0.25084 0.25135 0.25411 0.25812 0.26121 Eigenvalues --- 0.27335 0.28391 0.31956 0.33161 0.34258 Eigenvalues --- 0.34410 0.34675 0.34964 0.35200 0.35315 Eigenvalues --- 0.35356 0.35375 0.35446 0.35540 0.35765 Eigenvalues --- 0.35816 0.35929 0.36347 0.36737 0.39712 Eigenvalues --- 0.40185 0.40830 0.41209 0.41774 0.42385 Eigenvalues --- 0.42980 0.43535 0.44569 0.45450 0.45578 Eigenvalues --- 0.46444 0.46475 0.46665 0.46862 0.48656 Eigenvalues --- 0.49181 0.50755 0.51504 0.51925 0.52181 Eigenvalues --- 0.53446 0.54177 0.54467 0.55494 0.56858 Eigenvalues --- 0.59865 0.66107 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.99774503D-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= 5.29744838D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002677 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 -0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 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2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99766 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 0.00000 -0.00000 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-3.10990 -0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 -0.00000 -3.11994 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08237 0.00000 0.00000 0.00004 0.00004 -3.08233 D80 0.05935 0.00000 0.00000 0.00004 0.00004 0.05939 D81 0.07016 0.00000 0.00000 0.00004 0.00004 0.07020 D82 -3.07131 0.00000 0.00000 0.00004 0.00004 -3.07127 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.019551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190056 5.349959 7.722734 2 9 0 -0.346550 7.424155 1.450522 3 9 0 2.945784 10.164500 4.810114 4 8 0 2.716783 5.927497 5.037829 5 1 0 1.769429 5.740052 4.989391 6 7 0 5.184290 6.078364 1.635305 7 7 0 4.918878 8.143388 2.522925 8 7 0 4.749763 7.192652 3.469672 9 7 0 1.877526 7.722024 8.748460 10 7 0 -0.094203 9.155836 15.951778 11 6 0 5.177059 7.424483 1.445430 12 6 0 4.907391 5.971726 2.921940 13 6 0 4.409605 7.546432 4.825100 14 6 0 2.907853 7.320051 5.132564 15 6 0 2.009287 8.103238 4.116305 16 6 0 1.192928 7.401885 3.223017 17 6 0 0.433642 8.113266 2.305074 18 6 0 0.410148 9.510232 2.292644 19 6 0 1.248951 10.190786 3.153986 20 6 0 2.043169 9.495843 4.024217 21 6 0 2.555588 7.840713 6.469944 22 6 0 2.199192 7.118597 7.594459 23 6 0 1.758194 5.498298 9.347333 24 6 0 1.637107 6.842514 9.730232 25 6 0 1.268093 7.316333 11.073660 26 6 0 1.078369 6.427247 12.140673 27 6 0 0.727885 6.896013 13.397122 28 6 0 0.562315 8.272380 13.604360 29 6 0 0.751880 9.170808 12.544478 30 6 0 1.101740 8.691513 11.292735 31 6 0 0.200326 8.759809 14.899021 32 1 0 5.373569 7.889642 0.488801 33 1 0 4.812854 5.059313 3.492480 34 1 0 1.173321 6.319326 3.182812 35 1 0 -0.308252 10.011735 1.644761 36 1 0 2.567364 8.918200 6.597739 37 1 0 1.603917 4.615618 9.953049 38 1 0 1.206944 5.359123 12.003199 39 1 0 0.583264 6.203143 14.218685 40 1 0 0.623694 10.235370 12.707487 41 1 0 1.249685 9.378435 10.467154 42 1 0 4.665286 8.594490 4.965623 43 1 0 4.990875 6.931009 5.516181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076531 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453893 4.581669 0.966934 0.000000 6 N 6.822962 5.695216 5.637981 4.205773 4.798502 7 N 6.502902 5.421446 3.634450 4.010504 4.666745 8 N 5.294918 5.486617 3.725990 2.862296 3.647188 9 N 2.603167 7.635125 4.755779 4.206359 4.250941 10 N 9.349851 14.606465 11.592912 11.723399 11.632482 11 C 7.254680 5.523611 4.879280 4.604265 5.197009 12 C 5.551408 5.646106 4.999245 3.045933 3.764948 13 C 4.259950 5.832987 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466497 2.530704 16 C 5.045010 2.347813 3.636402 2.790968 2.492814 17 C 6.330237 1.346786 4.098005 4.178310 3.823876 18 C 7.068367 2.373495 3.632516 5.068786 4.830564 19 C 6.722555 3.619622 2.371223 4.886618 4.842380 20 C 5.557784 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687538 22 C 1.773307 6.657486 4.193746 2.867573 2.978500 23 C 1.687552 8.396338 6.615903 4.435643 4.364657 24 C 2.561937 8.533862 6.079128 4.901184 4.869138 25 C 3.993162 9.758252 7.082281 6.360724 6.305103 26 C 4.681301 10.830676 8.437499 7.306472 7.217384 27 C 6.060273 12.006439 9.451920 8.647052 8.550497 28 C 6.766358 12.217254 9.305902 9.139237 9.060215 29 C 6.317946 11.284201 8.100681 8.410094 8.359715 30 C 5.009523 10.028604 6.898882 7.026521 6.992073 31 C 8.190555 13.525722 10.549727 10.563978 10.477680 32 H 8.301478 5.819050 5.453701 5.621582 6.153525 33 H 4.985839 6.031709 5.593304 2.745061 3.459274 34 H 4.752296 2.555676 4.535978 2.444769 1.988626 35 H 8.057013 2.595142 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211802 3.376381 3.650221 37 H 2.420148 9.164341 7.683780 5.207579 5.092116 38 H 4.391921 10.864468 8.823587 7.149757 7.046630 39 H 6.745893 12.860070 10.478313 9.429527 9.316722 40 H 7.153216 11.643177 8.231988 9.042259 9.004977 41 H 4.964349 9.363056 5.957915 6.598403 6.596503 42 H 4.924978 6.232505 2.333623 3.303745 4.066248 43 H 3.900408 6.727620 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941517 6.032875 0.000000 10 N 15.565819 14.369765 13.532223 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796467 14.315418 13 C 3.595852 2.432227 1.441545 4.672795 12.111046 14 C 4.353708 3.395927 2.484767 3.781251 11.377076 15 C 4.509559 3.317559 2.959309 4.649682 12.066940 16 C 4.494831 3.862986 3.571511 5.576888 12.913343 17 C 5.211341 4.490625 4.564287 6.614763 13.696646 18 C 5.916269 4.716984 5.058540 6.857728 13.673036 19 C 5.891120 4.249523 4.619973 6.147197 12.909635 20 C 5.220413 3.514644 3.596924 5.048994 12.122321 21 C 5.778380 4.610392 3.773064 2.380229 9.932579 22 C 6.745696 5.845284 4.850233 1.341384 8.902516 23 C 8.458723 7.972389 6.809348 2.306046 7.773523 24 C 8.870980 8.025433 7.000417 1.339857 6.859776 25 C 10.293285 9.334202 8.364087 2.437734 5.388475 26 C 11.284638 10.497415 9.447287 3.717823 4.831630 27 C 12.604302 11.720432 10.715304 4.859427 3.508404 28 C 13.016706 11.907749 11.018730 5.060873 2.592660 29 C 12.174544 10.901880 10.111788 4.216136 3.510808 30 C 10.805634 9.580217 8.760991 2.831093 4.832448 31 C 14.420687 13.259429 12.400942 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450028 33 H 2.150705 3.234626 2.134394 6.582667 14.003386 34 H 4.305893 4.218039 3.692685 5.782724 13.141495 35 H 6.755702 5.620034 6.071330 7.777078 14.334194 36 H 6.287982 4.768025 4.186309 2.555839 9.728230 37 H 9.172980 8.867969 7.653210 3.343001 7.712454 38 H 11.127884 10.554913 9.419897 4.077537 5.630213 39 H 13.398748 12.623506 11.570657 5.822840 3.490125 40 H 12.675684 11.249458 10.565027 4.854163 3.493736 41 H 10.216318 8.837369 8.123604 2.468155 5.651255 42 H 4.206100 2.496914 2.051867 4.779399 11.985968 43 H 3.978141 3.230267 2.077207 4.557003 11.819880 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549530 0.000000 15 C 4.198698 3.790628 2.563972 1.566392 0.000000 16 C 4.362754 3.991647 3.596468 2.567885 1.398679 17 C 4.869642 4.998115 4.741320 3.840001 2.400691 18 C 5.271770 5.756929 5.124988 4.370419 2.804035 19 C 5.099179 5.589141 4.446906 3.861068 2.421162 20 C 4.556528 4.673135 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521059 3.569078 2.569769 3.619825 23 C 8.822635 7.171280 5.628093 4.733369 5.849138 24 C 9.028172 7.603018 5.678254 4.793892 5.765771 25 C 10.392041 9.027901 6.997610 6.163234 7.040836 26 C 11.497041 9.992695 8.115868 7.297788 8.250214 27 C 12.763909 11.316007 9.351880 8.557745 9.446319 28 C 13.032818 11.759541 9.612702 8.841935 9.599245 29 C 12.075625 10.958816 8.695191 7.937883 8.588066 30 C 10.732335 9.589079 7.354148 6.564348 7.257469 31 C 14.406598 13.167397 10.985180 10.236566 10.953099 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149142 1.080256 2.850307 3.380805 4.185049 34 H 4.502198 3.759277 3.830984 2.794921 2.180044 35 H 6.068133 6.719806 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670791 37 H 9.645550 7.885966 6.538915 5.679022 6.811417 38 H 11.467083 9.825368 8.158827 7.344655 8.389101 39 H 13.629037 12.098267 10.231556 9.445041 10.377956 40 H 12.468687 11.501551 9.148526 8.431841 8.959590 41 H 10.031635 9.050676 6.721168 5.953513 6.521994 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548514 4.682209 4.983978 4.269160 2.997267 22 C 4.494700 5.664285 6.085214 5.482619 4.292117 23 C 6.438200 7.627969 8.226875 7.786933 6.663118 24 C 6.546300 7.628638 7.996241 7.389764 6.305843 25 C 7.851469 8.844179 9.091507 8.425205 7.419275 26 C 8.971490 9.999867 10.340937 9.744428 8.730634 27 C 10.197283 11.162518 11.412472 10.772599 9.815316 28 C 10.436844 11.301138 11.380261 10.647163 9.770820 29 C 9.498065 10.298789 10.263142 9.458794 8.623683 30 C 8.172626 9.030990 9.063677 8.277000 7.373235 31 C 11.796537 12.612690 12.630435 11.878264 11.054373 32 H 5.019124 5.267992 5.524102 5.423186 5.115722 33 H 4.320200 5.469375 6.374489 6.256837 5.257063 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295583 8.490854 9.168649 8.799759 7.691592 38 H 9.014692 10.111227 10.590630 10.082426 9.026399 39 H 11.077607 12.066692 12.377287 11.780153 10.812047 40 H 9.915031 10.618364 10.442241 9.574044 8.829552 41 H 7.509161 8.299767 8.218565 7.358148 6.492675 42 H 4.064020 5.021644 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733104 3.021234 2.508956 1.401779 27 C 7.226254 5.990424 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474757 5.550583 4.972095 3.758265 2.422573 30 C 5.108508 4.166019 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225770 32 H 6.611919 7.820585 9.862203 10.023057 11.367623 33 H 4.657974 5.281866 6.618380 7.223207 8.667973 34 H 3.876921 4.599334 6.246398 6.584644 7.954149 35 H 6.016420 7.075057 9.163565 8.899620 9.932482 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841378 3.490301 1.081580 2.238261 2.943197 38 H 6.212410 4.849463 2.716039 2.748066 2.167591 39 H 8.161782 6.879654 5.060369 4.654630 3.405784 40 H 6.955109 6.191892 5.917566 4.626287 3.406673 41 H 4.477462 3.776349 4.070387 2.669091 2.149524 42 H 2.698515 3.894953 6.102211 5.911073 7.105119 43 H 2.769088 3.485387 5.213503 5.386448 6.700235 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504137 13.754796 13.975426 12.974619 11.645450 33 H 9.518868 10.870251 11.429829 10.739393 9.370657 34 H 8.959014 10.240269 10.620565 9.795374 8.450044 35 H 11.177452 12.202430 12.116734 10.983391 9.839434 36 H 6.256682 7.328338 7.316423 6.222821 4.923660 37 H 2.888581 4.222473 5.271520 5.309541 4.319706 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309287 9.459287 9.569007 8.549030 7.262274 43 H 7.710083 8.960109 9.318265 8.507805 7.182850 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848278 4.165003 0.000000 34 H 12.007174 5.231221 3.863901 0.000000 35 H 13.322964 6.174351 7.359774 4.265506 0.000000 36 H 8.633611 6.800870 5.438370 4.512120 5.830693 37 H 6.603562 10.700537 7.227246 6.994579 10.089703 38 H 4.578616 12.503825 9.247962 8.872561 11.455996 39 H 2.673208 14.639023 11.586597 11.052246 13.168285 40 H 2.675694 13.317659 11.369124 10.312949 11.104164 41 H 4.596226 10.899103 8.944108 7.900988 8.981250 42 H 10.891996 4.586983 3.832677 4.533057 6.145957 43 H 10.692594 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613378 2.216642 0.000000 39 H 8.329886 4.664506 2.451474 0.000000 40 H 6.545366 6.334776 4.961249 4.306299 0.000000 41 H 4.113449 4.803563 4.303037 4.959897 2.478971 42 H 2.677660 7.076568 8.482641 10.392333 8.886136 43 H 3.315434 6.043039 7.672703 9.782147 9.039135 41 42 43 41 H 0.000000 42 H 6.522863 0.000000 43 H 6.670722 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149112 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706707204 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000038 0.000022 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2701. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2116 389. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2701. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 0.000000032 0.000000053 2 9 -0.000001239 -0.000000321 0.000000582 3 9 -0.000000632 0.000000006 -0.000000248 4 8 -0.000000327 -0.000000013 -0.000000057 5 1 -0.000000326 -0.000000090 0.000000135 6 7 -0.000001105 0.000000048 -0.000000646 7 7 -0.000001032 0.000000062 -0.000000616 8 7 -0.000000765 0.000000087 -0.000000590 9 7 0.000000401 0.000000037 0.000000064 10 7 0.000001962 0.000000118 0.000000463 11 6 -0.000001242 -0.000000011 -0.000000671 12 6 -0.000000806 0.000000055 -0.000000586 13 6 -0.000000455 0.000000092 -0.000000532 14 6 -0.000000369 -0.000000023 -0.000000182 15 6 -0.000000685 -0.000000103 0.000000008 16 6 -0.000000818 -0.000000189 0.000000246 17 6 -0.000001075 -0.000000252 0.000000379 18 6 -0.000001184 -0.000000236 0.000000335 19 6 -0.000001035 -0.000000138 0.000000114 20 6 -0.000000775 -0.000000105 -0.000000012 21 6 -0.000000119 0.000000046 -0.000000074 22 6 0.000000175 -0.000000008 -0.000000001 23 6 0.000000695 0.000000042 0.000000159 24 6 0.000000707 0.000000046 0.000000116 25 6 0.000000963 0.000000058 0.000000208 26 6 0.000001250 0.000000082 0.000000305 27 6 0.000001514 0.000000075 0.000000327 28 6 0.000001477 0.000000103 0.000000364 29 6 0.000001203 0.000000069 0.000000264 30 6 0.000000936 0.000000089 0.000000222 31 6 0.000001747 0.000000108 0.000000413 32 1 -0.000001485 0.000000019 -0.000000733 33 1 -0.000000614 0.000000066 -0.000000539 34 1 -0.000000767 -0.000000168 0.000000251 35 1 -0.000001348 -0.000000307 0.000000497 36 1 -0.000000153 0.000000007 -0.000000126 37 1 0.000000878 0.000000062 0.000000209 38 1 0.000001291 0.000000089 0.000000286 39 1 0.000001747 0.000000110 0.000000397 40 1 0.000001161 0.000000077 0.000000274 41 1 0.000000705 0.000000043 0.000000165 42 1 -0.000000516 0.000000095 -0.000000596 43 1 -0.000000275 0.000000139 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000622 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 0.000000015 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= -3.64D-12 DEPred=-2.02D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00051 0.00314 0.00389 0.00602 0.00918 Eigenvalues --- 0.01201 0.01507 0.01529 0.01704 0.01786 Eigenvalues --- 0.01811 0.01837 0.01891 0.02026 0.02064 Eigenvalues --- 0.02064 0.02111 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02201 0.02207 0.02233 Eigenvalues --- 0.02297 0.02377 0.02412 0.02474 0.02509 Eigenvalues --- 0.02542 0.03876 0.04643 0.04756 0.05480 Eigenvalues --- 0.05613 0.06284 0.06575 0.07228 0.07446 Eigenvalues --- 0.07777 0.08381 0.09405 0.11925 0.12691 Eigenvalues --- 0.15172 0.15723 0.15842 0.15921 0.15956 Eigenvalues --- 0.15988 0.16003 0.16005 0.16025 0.16097 Eigenvalues --- 0.16229 0.16528 0.18766 0.20784 0.22039 Eigenvalues --- 0.22630 0.22959 0.23199 0.23581 0.23756 Eigenvalues --- 0.23926 0.24254 0.24351 0.24751 0.24957 Eigenvalues --- 0.25084 0.25138 0.25411 0.25813 0.26144 Eigenvalues --- 0.27340 0.28411 0.31947 0.33184 0.34264 Eigenvalues --- 0.34409 0.34673 0.34964 0.35200 0.35315 Eigenvalues --- 0.35355 0.35374 0.35446 0.35541 0.35765 Eigenvalues --- 0.35820 0.35931 0.36354 0.36732 0.39717 Eigenvalues --- 0.40189 0.40770 0.41169 0.41749 0.42385 Eigenvalues --- 0.43022 0.43598 0.44561 0.45458 0.45601 Eigenvalues --- 0.46420 0.46484 0.46671 0.46877 0.48672 Eigenvalues --- 0.49160 0.50661 0.51486 0.51894 0.52167 Eigenvalues --- 0.53420 0.54182 0.54442 0.55508 0.56864 Eigenvalues --- 0.59851 0.66134 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-6.04006189D-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: 0.27162 0.72838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001954 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 3.35107 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 -0.00000 0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 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0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11994 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 -0.00000 0.00000 -0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 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-0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.695220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190067 5.349958 7.722737 2 9 0 -0.346556 7.424140 1.450533 3 9 0 2.945779 10.164500 4.810112 4 8 0 2.716794 5.927496 5.037831 5 1 0 1.769441 5.740047 4.989393 6 7 0 5.184290 6.078374 1.635299 7 7 0 4.918874 8.143397 2.522921 8 7 0 4.749764 7.192659 3.469669 9 7 0 1.877529 7.722023 8.748460 10 7 0 -0.094210 9.155840 15.951774 11 6 0 5.177054 7.424493 1.445426 12 6 0 4.907396 5.971734 2.921935 13 6 0 4.409609 7.546438 4.825098 14 6 0 2.907858 7.320051 5.132564 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401878 3.223022 17 6 0 0.433636 8.113255 2.305082 18 6 0 0.410137 9.510220 2.292651 19 6 0 1.248940 10.190779 3.153989 20 6 0 2.043163 9.495839 4.024219 21 6 0 2.555594 7.840712 6.469945 22 6 0 2.199199 7.118596 7.594460 23 6 0 1.758202 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078335 6.427246 12.140665 27 6 0 0.727849 6.896012 13.397113 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751911 9.170811 12.544483 30 6 0 1.101772 8.691515 11.292741 31 6 0 0.200321 8.759812 14.899018 32 1 0 5.373560 7.889652 0.488796 33 1 0 4.812863 5.059320 3.492476 34 1 0 1.173324 6.319318 3.182818 35 1 0 -0.308267 10.011720 1.644769 36 1 0 2.567367 8.918200 6.597740 37 1 0 1.603929 4.615617 9.953051 38 1 0 1.206881 5.359118 12.003185 39 1 0 0.583200 6.203141 14.218669 40 1 0 0.623751 10.235376 12.707498 41 1 0 1.249744 9.378439 10.467166 42 1 0 4.665286 8.594497 4.965620 43 1 0 4.990883 6.931016 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695216 5.637978 4.205773 4.798501 7 N 6.502905 5.421448 3.634447 4.010505 4.666745 8 N 5.294921 5.486618 3.725988 2.862297 3.647187 9 N 2.603167 7.635119 4.755779 4.206359 4.250940 10 N 9.349851 14.606453 11.592910 11.723399 11.632482 11 C 7.254683 5.523613 4.879277 4.604266 5.197008 12 C 5.551412 5.646106 4.999244 3.045934 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823875 18 C 7.068364 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657482 4.193746 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435643 4.364656 24 C 2.561937 8.533854 6.079128 4.901184 4.869137 25 C 3.993163 9.758242 7.082281 6.360725 6.305102 26 C 4.681302 10.830653 8.437501 7.306472 7.217378 27 C 6.060273 12.006417 9.451921 8.647052 8.550492 28 C 6.766359 12.217243 9.305900 9.139237 9.060215 29 C 6.317947 11.284203 8.100677 8.410094 8.359718 30 C 5.009523 10.028608 6.898879 7.026521 6.992077 31 C 8.190556 13.525710 10.549725 10.563978 10.477679 32 H 8.301480 5.819052 5.453698 5.621582 6.153524 33 H 4.985844 6.031709 5.593302 2.745061 3.459273 34 H 4.752292 2.555676 4.535978 2.444769 1.988624 35 H 8.057008 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207579 5.092115 38 H 4.391922 10.864435 8.823591 7.149758 7.046620 39 H 6.745894 12.860039 10.478315 9.429527 9.316714 40 H 7.153216 11.643187 8.231983 9.042259 9.004983 41 H 4.964349 9.363073 5.957910 6.598403 6.596512 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315422 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066936 16 C 4.494831 3.862988 3.571512 5.576884 12.913335 17 C 5.211340 4.490626 4.564288 6.614758 13.696636 18 C 5.916267 4.716984 5.058540 6.857723 13.673025 19 C 5.891118 4.249522 4.619972 6.147193 12.909626 20 C 5.220411 3.514642 3.596923 5.048991 12.122316 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850235 1.341384 8.902516 23 C 8.458727 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334204 8.364090 2.437734 5.388475 26 C 11.284648 10.497424 9.447297 3.717824 4.831630 27 C 12.604311 11.720440 10.715314 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592660 29 C 12.174541 10.901875 10.111784 4.216135 3.510808 30 C 10.805630 9.580211 8.760986 2.831092 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305894 4.218041 3.692687 5.782720 13.141489 35 H 6.755701 5.620035 6.071330 7.777072 14.334181 36 H 6.287981 4.768024 4.186308 2.555839 9.728228 37 H 9.172984 8.867972 7.653213 3.343001 7.712457 38 H 11.127900 10.554928 9.419915 4.077539 5.630212 39 H 13.398761 12.623517 11.570671 5.822841 3.490125 40 H 12.675676 11.249447 10.565018 4.854162 3.493736 41 H 10.216308 8.837357 8.123592 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822638 7.171285 5.628096 4.733370 5.849135 24 C 9.028174 7.603022 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497049 9.992706 8.115880 7.297789 8.250207 27 C 12.763916 11.316017 9.351891 8.557746 9.446312 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075620 10.958813 8.695186 7.937882 8.588065 30 C 10.732330 9.589076 7.354142 6.564346 7.257469 31 C 14.406599 13.167401 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502200 3.759277 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901352 2.194710 2.670791 37 H 9.645553 7.885971 6.538919 5.679022 6.811414 38 H 11.467098 9.825386 8.158846 7.344659 8.389092 39 H 13.629048 12.098282 10.231571 9.445042 10.377947 40 H 12.468677 11.501543 9.148516 8.431838 8.959592 41 H 10.031624 9.050667 6.721154 5.953510 6.521998 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482616 4.292116 23 C 6.438195 7.627962 8.226869 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389759 6.305840 25 C 7.851463 8.844171 9.091499 8.425199 7.419272 26 C 8.971476 9.999848 10.340919 9.744415 8.730628 27 C 10.197270 11.162500 11.412454 10.772586 9.815309 28 C 10.436837 11.301129 11.380251 10.647155 9.770815 29 C 9.498066 10.298790 10.263142 9.458792 8.623681 30 C 8.172627 9.030992 9.063679 8.277001 7.373234 31 C 11.796530 12.612680 12.630424 11.878256 11.054368 32 H 5.019125 5.267992 5.524102 5.423184 5.115720 33 H 4.320199 5.469374 6.374487 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295578 8.490848 9.168643 8.799755 7.691589 38 H 9.014672 10.111201 10.590606 10.082410 9.026391 39 H 11.077589 12.066668 12.377263 11.780136 10.812038 40 H 9.915037 10.618371 10.442247 9.574047 8.829552 41 H 7.509171 8.299780 8.218577 7.358156 6.492678 42 H 4.064021 5.021645 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281869 6.618386 7.223212 8.667978 34 H 3.876920 4.599331 6.246393 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654631 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504145 13.754803 13.975426 12.974614 11.645445 33 H 9.518881 10.870263 11.429834 10.739392 9.370655 34 H 8.959000 10.240256 10.620559 9.795375 8.450047 35 H 11.177430 12.202408 12.116722 10.983391 9.839437 36 H 6.256684 7.328339 7.316421 6.222817 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309300 9.459299 9.569009 8.549024 7.262266 43 H 7.710101 8.960125 9.318271 8.507800 7.182844 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231223 3.863901 0.000000 35 H 13.322951 6.174351 7.359773 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830692 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503838 9.247982 8.872541 11.455966 39 H 2.673208 14.639033 11.586613 11.052228 13.168255 40 H 2.675695 13.317649 11.369118 10.312956 11.104172 41 H 4.596226 10.899092 8.944099 7.900999 8.981266 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113443 4.803566 4.303037 4.959897 2.478971 42 H 2.677659 7.076571 8.482662 10.392349 8.886122 43 H 3.315434 6.043044 7.672732 9.782170 9.039123 41 42 43 41 H 0.000000 42 H 6.522844 0.000000 43 H 6.670704 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707789609 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000028 -0.000016 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2165 1865. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1958 1841. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000000002 -0.000000010 2 9 -0.000001225 -0.000000303 0.000000593 3 9 -0.000000694 -0.000000068 -0.000000305 4 8 -0.000000289 -0.000000028 -0.000000084 5 1 -0.000000341 -0.000000071 0.000000152 6 7 -0.000001112 0.000000053 -0.000000613 7 7 -0.000001029 0.000000099 -0.000000686 8 7 -0.000000756 0.000000046 -0.000000569 9 7 0.000000387 0.000000112 0.000000144 10 7 0.000001963 0.000000117 0.000000460 11 6 -0.000001235 0.000000018 -0.000000672 12 6 -0.000000800 0.000000014 -0.000000617 13 6 -0.000000491 0.000000086 -0.000000502 14 6 -0.000000357 -0.000000065 -0.000000250 15 6 -0.000000691 0.000000050 -0.000000001 16 6 -0.000000858 -0.000000218 0.000000206 17 6 -0.000001076 -0.000000190 0.000000362 18 6 -0.000001067 -0.000000024 0.000000447 19 6 -0.000001013 -0.000000696 0.000000154 20 6 -0.000000823 0.000000179 -0.000000083 21 6 -0.000000083 0.000000062 -0.000000167 22 6 0.000000174 -0.000000056 0.000000022 23 6 0.000000666 0.000000084 0.000000238 24 6 0.000000674 -0.000000024 0.000000216 25 6 0.000000969 0.000000061 0.000000202 26 6 0.000001285 0.000000107 0.000000209 27 6 0.000001548 -0.000000049 0.000000314 28 6 0.000001501 0.000000080 0.000000272 29 6 0.000001199 0.000000160 0.000000161 30 6 0.000000936 -0.000000001 0.000000184 31 6 0.000001685 0.000000190 0.000000633 32 1 -0.000001483 0.000000017 -0.000000732 33 1 -0.000000620 0.000000075 -0.000000527 34 1 -0.000000767 -0.000000186 0.000000264 35 1 -0.000001349 -0.000000339 0.000000502 36 1 -0.000000159 0.000000073 -0.000000120 37 1 0.000000880 0.000000042 0.000000215 38 1 0.000001312 0.000000093 0.000000296 39 1 0.000001758 0.000000106 0.000000441 40 1 0.000001132 0.000000094 0.000000292 41 1 0.000000682 0.000000053 0.000000158 42 1 -0.000000510 0.000000122 -0.000000595 43 1 -0.000000269 0.000000127 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000626 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 0.000000047 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= 3.18D-11 DEPred=-6.70D-12 R=-4.75D+00 Trust test=-4.75D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00057 0.00301 0.00391 0.00589 0.00907 Eigenvalues --- 0.01204 0.01504 0.01529 0.01702 0.01785 Eigenvalues --- 0.01813 0.01866 0.01893 0.02026 0.02064 Eigenvalues --- 0.02064 0.02094 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02241 Eigenvalues --- 0.02294 0.02376 0.02410 0.02474 0.02508 Eigenvalues --- 0.02547 0.03885 0.04638 0.04750 0.05476 Eigenvalues --- 0.05603 0.06298 0.06574 0.07165 0.07431 Eigenvalues --- 0.07756 0.08381 0.09392 0.11629 0.12672 Eigenvalues --- 0.15157 0.15727 0.15830 0.15923 0.15957 Eigenvalues --- 0.15988 0.16004 0.16005 0.16024 0.16094 Eigenvalues --- 0.16224 0.16541 0.18766 0.20860 0.22039 Eigenvalues --- 0.22631 0.22950 0.23163 0.23574 0.23754 Eigenvalues --- 0.23918 0.24235 0.24347 0.24744 0.24962 Eigenvalues --- 0.25082 0.25135 0.25427 0.25811 0.26119 Eigenvalues --- 0.27327 0.28423 0.31882 0.33175 0.34232 Eigenvalues --- 0.34398 0.34669 0.34965 0.35200 0.35319 Eigenvalues --- 0.35355 0.35372 0.35446 0.35541 0.35768 Eigenvalues --- 0.35819 0.35931 0.36362 0.36753 0.39709 Eigenvalues --- 0.40237 0.40789 0.41349 0.41773 0.42386 Eigenvalues --- 0.42908 0.43537 0.44571 0.45433 0.45548 Eigenvalues --- 0.46444 0.46475 0.46667 0.46857 0.48631 Eigenvalues --- 0.49268 0.50767 0.51545 0.51892 0.52178 Eigenvalues --- 0.53319 0.54162 0.54471 0.55513 0.56861 Eigenvalues --- 0.59847 0.66127 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.89460447D-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: 0.49941 0.50059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000998 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 0.00000 -0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 -0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 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0.00000 -0.00000 -3.13022 D41 1.99766 0.00000 -0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 0.00000 -0.00000 0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 -0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 -0.00000 0.00000 -0.00000 1.01548 D45 0.10746 0.00000 0.00000 0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 -0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 -0.00000 -0.00000 -0.00000 -0.02243 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 -0.00000 0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 -0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 0.00000 -0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 -0.00000 -0.00000 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3.13618 D77 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08236 0.00000 0.00002 -0.00000 0.00001 -3.08235 D80 0.05936 0.00000 0.00001 -0.00000 0.00001 0.05937 D81 0.07017 0.00000 0.00002 -0.00000 0.00002 0.07018 D82 -3.07130 0.00000 0.00002 -0.00000 0.00002 -3.07128 D83 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.293616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190062 5.349959 7.722735 2 9 0 -0.346553 7.424147 1.450527 3 9 0 2.945781 10.164500 4.810113 4 8 0 2.716788 5.927497 5.037830 5 1 0 1.769435 5.740050 4.989392 6 7 0 5.184290 6.078369 1.635302 7 7 0 4.918876 8.143393 2.522923 8 7 0 4.749763 7.192656 3.469671 9 7 0 1.877527 7.722023 8.748460 10 7 0 -0.094206 9.155838 15.951777 11 6 0 5.177057 7.424488 1.445428 12 6 0 4.907393 5.971730 2.921938 13 6 0 4.409607 7.546435 4.825099 14 6 0 2.907855 7.320051 5.132564 15 6 0 2.009286 8.103237 4.116306 16 6 0 1.192927 7.401882 3.223019 17 6 0 0.433639 8.113261 2.305077 18 6 0 0.410143 9.510226 2.292647 19 6 0 1.248946 10.190782 3.153987 20 6 0 2.043166 9.495842 4.024218 21 6 0 2.555591 7.840713 6.469944 22 6 0 2.199195 7.118597 7.594460 23 6 0 1.758198 5.498297 9.347334 24 6 0 1.637109 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078352 6.427246 12.140669 27 6 0 0.727867 6.896012 13.397118 28 6 0 0.562314 8.272381 13.604359 29 6 0 0.751896 9.170809 12.544481 30 6 0 1.101756 8.691514 11.292738 31 6 0 0.200324 8.759811 14.899020 32 1 0 5.373565 7.889647 0.488799 33 1 0 4.812858 5.059316 3.492478 34 1 0 1.173322 6.319323 3.182815 35 1 0 -0.308259 10.011728 1.644764 36 1 0 2.567365 8.918200 6.597740 37 1 0 1.603924 4.615617 9.953050 38 1 0 1.206913 5.359121 12.003192 39 1 0 0.583233 6.203142 14.218677 40 1 0 0.623722 10.235373 12.707493 41 1 0 1.249715 9.378437 10.467160 42 1 0 4.665286 8.594494 4.965622 43 1 0 4.990879 6.931013 5.516179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076530 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453892 4.581669 0.966934 0.000000 6 N 6.822963 5.695215 5.637979 4.205773 4.798501 7 N 6.502903 5.421447 3.634448 4.010505 4.666745 8 N 5.294919 5.486617 3.725989 2.862297 3.647188 9 N 2.603167 7.635122 4.755780 4.206359 4.250940 10 N 9.349851 14.606460 11.592912 11.723400 11.632482 11 C 7.254681 5.523612 4.879278 4.604265 5.197009 12 C 5.551410 5.646106 4.999245 3.045933 3.764947 13 C 4.259952 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466498 2.530704 16 C 5.045009 2.347813 3.636403 2.790968 2.492814 17 C 6.330235 1.346786 4.098005 4.178310 3.823876 18 C 7.068366 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619621 2.371222 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882235 2.395273 2.687538 22 C 1.773307 6.657485 4.193746 2.867573 2.978500 23 C 1.687552 8.396335 6.615904 4.435643 4.364656 24 C 2.561937 8.533859 6.079129 4.901184 4.869138 25 C 3.993162 9.758248 7.082282 6.360725 6.305103 26 C 4.681302 10.830665 8.437501 7.306472 7.217381 27 C 6.060273 12.006429 9.451921 8.647052 8.550495 28 C 6.766359 12.217249 9.305901 9.139237 9.060215 29 C 6.317947 11.284203 8.100679 8.410094 8.359716 30 C 5.009523 10.028606 6.898881 7.026521 6.992074 31 C 8.190556 13.525717 10.549727 10.563979 10.477680 32 H 8.301479 5.819051 5.453700 5.621582 6.153525 33 H 4.985841 6.031708 5.593303 2.745061 3.459274 34 H 4.752295 2.555676 4.535978 2.444769 1.988625 35 H 8.057011 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211803 3.376381 3.650221 37 H 2.420148 9.164339 7.683781 5.207579 5.092115 38 H 4.391922 10.864453 8.823590 7.149758 7.046625 39 H 6.745894 12.860055 10.478315 9.429527 9.316718 40 H 7.153216 11.643183 8.231986 9.042259 9.004980 41 H 4.964349 9.363065 5.957913 6.598403 6.596507 42 H 4.924979 6.232506 2.333623 3.303745 4.066248 43 H 3.900410 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565821 14.369765 13.532224 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796468 14.315420 13 C 3.595852 2.432227 1.441545 4.672796 12.111047 14 C 4.353707 3.395927 2.484767 3.781252 11.377076 15 C 4.509558 3.317559 2.959309 4.649681 12.066939 16 C 4.494831 3.862987 3.571512 5.576887 12.913340 17 C 5.211340 4.490626 4.564287 6.614761 13.696642 18 C 5.916267 4.716984 5.058540 6.857727 13.673032 19 C 5.891119 4.249522 4.619972 6.147196 12.909632 20 C 5.220411 3.514643 3.596923 5.048993 12.122319 21 C 5.778380 4.610392 3.773064 2.380229 9.932579 22 C 6.745696 5.845285 4.850234 1.341384 8.902516 23 C 8.458725 7.972390 6.809350 2.306046 7.773524 24 C 8.870981 8.025434 7.000418 1.339857 6.859776 25 C 10.293286 9.334203 8.364088 2.437734 5.388475 26 C 11.284643 10.497420 9.447292 3.717823 4.831630 27 C 12.604307 11.720436 10.715309 4.859427 3.508404 28 C 13.016707 11.907749 11.018732 5.060873 2.592660 29 C 12.174542 10.901877 10.111786 4.216136 3.510809 30 C 10.805632 9.580214 8.760989 2.831093 4.832449 31 C 14.420688 13.259430 12.400943 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582668 14.003389 34 H 4.305893 4.218040 3.692686 5.782723 13.141493 35 H 6.755701 5.620034 6.071330 7.777075 14.334189 36 H 6.287982 4.768025 4.186309 2.555839 9.728229 37 H 9.172982 8.867970 7.653211 3.343001 7.712456 38 H 11.127892 10.554921 9.419906 4.077538 5.630213 39 H 13.398754 12.623512 11.570664 5.822841 3.490125 40 H 12.675680 11.249453 10.565022 4.854162 3.493737 41 H 10.216313 8.837363 8.123598 2.468154 5.651256 42 H 4.206100 2.496914 2.051867 4.779400 11.985969 43 H 3.978142 3.230267 2.077207 4.557005 11.819883 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362754 3.991646 3.596468 2.567885 1.398679 17 C 4.869642 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446905 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521060 3.569079 2.569769 3.619825 23 C 8.822637 7.171282 5.628094 4.733370 5.849137 24 C 9.028173 7.603020 5.678256 4.793892 5.765771 25 C 10.392042 9.027903 6.997611 6.163234 7.040835 26 C 11.497045 9.992700 8.115874 7.297789 8.250211 27 C 12.763912 11.316012 9.351885 8.557745 9.446316 28 C 13.032819 11.759542 9.612704 8.841935 9.599244 29 C 12.075622 10.958814 8.695188 7.937883 8.588065 30 C 10.732332 9.589077 7.354145 6.564347 7.257469 31 C 14.406599 13.167399 10.985182 10.236566 10.953097 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502198 3.759277 3.830984 2.794921 2.180044 35 H 6.068133 6.719805 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670792 37 H 9.645552 7.885968 6.538917 5.679022 6.811416 38 H 11.467091 9.825377 8.158837 7.344657 8.389097 39 H 13.629043 12.098274 10.231563 9.445042 10.377952 40 H 12.468682 11.501547 9.148521 8.431839 8.959591 41 H 10.031629 9.050671 6.721161 5.953512 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682209 4.983978 4.269159 2.997267 22 C 4.494699 5.664284 6.085214 5.482618 4.292117 23 C 6.438198 7.627967 8.226873 7.786932 6.663118 24 C 6.546298 7.628635 7.996238 7.389763 6.305842 25 C 7.851467 8.844176 9.091504 8.425203 7.419274 26 C 8.971484 9.999858 10.340929 9.744422 8.730631 27 C 10.197277 11.162510 11.412464 10.772593 9.815313 28 C 10.436841 11.301135 11.380257 10.647160 9.770818 29 C 9.498066 10.298790 10.263143 9.458794 8.623683 30 C 8.172627 9.030992 9.063679 8.277001 7.373235 31 C 11.796534 12.612686 12.630431 11.878261 11.054371 32 H 5.019124 5.267992 5.524102 5.423185 5.115721 33 H 4.320199 5.469374 6.374487 6.256835 5.257062 34 H 1.083483 2.129734 3.399516 3.872305 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860829 4.851590 3.900914 2.689139 37 H 7.295581 8.490852 9.168647 8.799758 7.691591 38 H 9.014683 10.111215 10.590619 10.082418 9.026395 39 H 11.077599 12.066681 12.377277 11.780146 10.812043 40 H 9.915034 10.618368 10.442245 9.574047 8.829552 41 H 7.509166 8.299774 8.218572 7.358153 6.492677 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474756 5.550582 4.972096 3.758265 2.422573 30 C 5.108507 4.166018 3.796334 2.479280 1.402422 31 C 8.800076 7.748914 6.624625 5.697082 4.225771 32 H 6.611919 7.820585 9.862204 10.023058 11.367623 33 H 4.657975 5.281867 6.618383 7.223210 8.667975 34 H 3.876921 4.599333 6.246396 6.584642 7.954146 35 H 6.016420 7.075056 9.163563 8.899617 9.932478 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081580 2.238262 2.943198 38 H 6.212412 4.849464 2.716039 2.748066 2.167591 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955108 6.191891 5.917566 4.626287 3.406673 41 H 4.477459 3.776347 4.070387 2.669091 2.149524 42 H 2.698515 3.894953 6.102212 5.911075 7.105120 43 H 2.769088 3.485389 5.213506 5.386451 6.700238 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504141 13.754799 13.975426 12.974616 11.645448 33 H 9.518875 10.870257 11.429831 10.739392 9.370656 34 H 8.959008 10.240263 10.620563 9.795375 8.450046 35 H 11.177442 12.202420 12.116729 10.983392 9.839437 36 H 6.256683 7.328338 7.316422 6.222819 4.923658 37 H 2.888582 4.222473 5.271521 5.309543 4.319707 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309293 9.459293 9.569008 8.549027 7.262270 43 H 7.710092 8.960117 9.318268 8.507802 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848281 4.165003 0.000000 34 H 12.007171 5.231221 3.863900 0.000000 35 H 13.322959 6.174351 7.359773 4.265506 0.000000 36 H 8.633610 6.800870 5.438370 4.512120 5.830693 37 H 6.603563 10.700538 7.227248 6.994577 10.089701 38 H 4.578617 12.503832 9.247972 8.872552 11.455982 39 H 2.673208 14.639028 11.586605 11.052238 13.168271 40 H 2.675695 13.317654 11.369121 10.312953 11.104169 41 H 4.596226 10.899098 8.944103 7.900994 8.981259 42 H 10.891997 4.586983 3.832677 4.533058 6.145958 43 H 10.692597 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613380 2.216641 0.000000 39 H 8.329887 4.664507 2.451473 0.000000 40 H 6.545363 6.334778 4.961249 4.306299 0.000000 41 H 4.113446 4.803564 4.303037 4.959897 2.478971 42 H 2.677660 7.076570 8.482652 10.392341 8.886129 43 H 3.315434 6.043041 7.672717 9.782158 9.039129 41 42 43 41 H 0.000000 42 H 6.522853 0.000000 43 H 6.670713 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706822464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000014 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1981 724. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.11D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 0.000000042 0.000000102 2 9 -0.000001235 -0.000000326 0.000000570 3 9 -0.000000579 0.000000039 -0.000000194 4 8 -0.000000341 0.000000002 -0.000000073 5 1 -0.000000308 -0.000000090 0.000000141 6 7 -0.000001098 0.000000032 -0.000000680 7 7 -0.000001042 0.000000010 -0.000000603 8 7 -0.000000758 0.000000079 -0.000000594 9 7 0.000000422 0.000000009 0.000000017 10 7 0.000001963 0.000000116 0.000000461 11 6 -0.000001232 0.000000031 -0.000000690 12 6 -0.000000816 0.000000099 -0.000000540 13 6 -0.000000465 0.000000072 -0.000000514 14 6 -0.000000388 0.000000012 -0.000000158 15 6 -0.000000659 -0.000000194 0.000000047 16 6 -0.000000817 -0.000000140 0.000000224 17 6 -0.000001069 -0.000000259 0.000000401 18 6 -0.000001221 -0.000000339 0.000000302 19 6 -0.000001034 0.000000061 0.000000108 20 6 -0.000000803 -0.000000220 -0.000000038 21 6 -0.000000135 -0.000000004 -0.000000052 22 6 0.000000187 0.000000047 0.000000012 23 6 0.000000699 0.000000025 0.000000107 24 6 0.000000701 0.000000078 0.000000090 25 6 0.000000964 0.000000069 0.000000222 26 6 0.000001258 0.000000074 0.000000313 27 6 0.000001508 0.000000159 0.000000367 28 6 0.000001481 0.000000079 0.000000354 29 6 0.000001177 0.000000046 0.000000324 30 6 0.000000926 0.000000084 0.000000218 31 6 0.000001765 0.000000085 0.000000347 32 1 -0.000001482 0.000000018 -0.000000746 33 1 -0.000000617 0.000000065 -0.000000531 34 1 -0.000000770 -0.000000157 0.000000267 35 1 -0.000001356 -0.000000303 0.000000491 36 1 -0.000000154 -0.000000005 -0.000000136 37 1 0.000000884 0.000000059 0.000000212 38 1 0.000001295 0.000000084 0.000000278 39 1 0.000001748 0.000000118 0.000000382 40 1 0.000001164 0.000000061 0.000000269 41 1 0.000000706 0.000000043 0.000000159 42 1 -0.000000506 0.000000091 -0.000000601 43 1 -0.000000280 0.000000148 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000023 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 DE= -5.55D-11 DEPred=-4.29D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00052 0.00306 0.00391 0.00615 0.00913 Eigenvalues --- 0.01198 0.01506 0.01530 0.01705 0.01786 Eigenvalues --- 0.01812 0.01836 0.01892 0.02025 0.02064 Eigenvalues --- 0.02064 0.02108 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02176 0.02201 0.02208 0.02223 Eigenvalues --- 0.02297 0.02378 0.02414 0.02474 0.02509 Eigenvalues --- 0.02540 0.03880 0.04643 0.04755 0.05475 Eigenvalues --- 0.05611 0.06270 0.06581 0.07219 0.07447 Eigenvalues --- 0.07746 0.08382 0.09407 0.11990 0.12681 Eigenvalues --- 0.15135 0.15719 0.15853 0.15916 0.15957 Eigenvalues --- 0.15989 0.16004 0.16006 0.16025 0.16097 Eigenvalues --- 0.16226 0.16526 0.18781 0.20757 0.22038 Eigenvalues --- 0.22632 0.22957 0.23187 0.23588 0.23758 Eigenvalues --- 0.23930 0.24259 0.24362 0.24762 0.24951 Eigenvalues --- 0.25079 0.25141 0.25416 0.25812 0.26145 Eigenvalues --- 0.27335 0.28438 0.31886 0.33214 0.34271 Eigenvalues --- 0.34407 0.34673 0.34964 0.35201 0.35311 Eigenvalues --- 0.35354 0.35373 0.35446 0.35543 0.35772 Eigenvalues --- 0.35823 0.35933 0.36368 0.36752 0.39736 Eigenvalues --- 0.40218 0.40656 0.41145 0.41770 0.42387 Eigenvalues --- 0.43102 0.43622 0.44567 0.45450 0.45553 Eigenvalues --- 0.46372 0.46490 0.46685 0.46909 0.48628 Eigenvalues --- 0.49195 0.50575 0.51443 0.51803 0.52160 Eigenvalues --- 0.53399 0.54193 0.54424 0.55537 0.56861 Eigenvalues --- 0.59847 0.66197 1.26314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.61637484D-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: 0.61015 0.38985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 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 3.35107 -0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 -0.00000 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1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 -0.00000 -0.00000 -3.12857 D78 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00264 D79 -3.08235 -0.00000 -0.00001 0.00000 -0.00001 -3.08235 D80 0.05937 -0.00000 -0.00001 0.00000 -0.00001 0.05937 D81 0.07018 -0.00000 -0.00001 0.00000 -0.00001 0.07018 D82 -3.07128 -0.00000 -0.00001 0.00000 -0.00001 -3.07129 D83 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 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 0.000004 0.000004 NO Predicted change in Energy=-1.043950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190064 5.349958 7.722736 2 9 0 -0.346554 7.424145 1.450530 3 9 0 2.945781 10.164500 4.810112 4 8 0 2.716791 5.927496 5.037831 5 1 0 1.769437 5.740049 4.989393 6 7 0 5.184290 6.078371 1.635301 7 7 0 4.918876 8.143394 2.522922 8 7 0 4.749764 7.192657 3.469670 9 7 0 1.877528 7.722023 8.748460 10 7 0 -0.094208 9.155839 15.951775 11 6 0 5.177056 7.424490 1.445427 12 6 0 4.907394 5.971732 2.921936 13 6 0 4.409608 7.546436 4.825098 14 6 0 2.907857 7.320051 5.132564 15 6 0 2.009287 8.103236 4.116307 16 6 0 1.192927 7.401880 3.223021 17 6 0 0.433638 8.113258 2.305079 18 6 0 0.410140 9.510224 2.292649 19 6 0 1.248943 10.190781 3.153988 20 6 0 2.043165 9.495841 4.024218 21 6 0 2.555592 7.840713 6.469945 22 6 0 2.199197 7.118596 7.594460 23 6 0 1.758200 5.498297 9.347334 24 6 0 1.637110 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078345 6.427246 12.140667 27 6 0 0.727860 6.896012 13.397116 28 6 0 0.562313 8.272382 13.604358 29 6 0 0.751902 9.170810 12.544482 30 6 0 1.101762 8.691514 11.292740 31 6 0 0.200322 8.759811 14.899019 32 1 0 5.373563 7.889649 0.488798 33 1 0 4.812860 5.059318 3.492477 34 1 0 1.173323 6.319321 3.182817 35 1 0 -0.308263 10.011725 1.644767 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603926 4.615617 9.953050 38 1 0 1.206900 5.359120 12.003190 39 1 0 0.583220 6.203141 14.218674 40 1 0 0.623733 10.235375 12.707495 41 1 0 1.249726 9.378438 10.467162 42 1 0 4.665286 8.594495 4.965621 43 1 0 4.990881 6.931014 5.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076528 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453892 4.581669 0.966934 0.000000 6 N 6.822964 5.695216 5.637979 4.205773 4.798501 7 N 6.502904 5.421448 3.634448 4.010505 4.666745 8 N 5.294920 5.486617 3.725989 2.862297 3.647188 9 N 2.603167 7.635120 4.755780 4.206359 4.250940 10 N 9.349851 14.606456 11.592911 11.723400 11.632482 11 C 7.254682 5.523612 4.879278 4.604266 5.197009 12 C 5.551411 5.646106 4.999244 3.045933 3.764947 13 C 4.259952 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530703 16 C 5.045007 2.347813 3.636403 2.790968 2.492813 17 C 6.330234 1.346786 4.098005 4.178310 3.823876 18 C 7.068365 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619621 2.371222 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657484 4.193746 2.867573 2.978500 23 C 1.687552 8.396333 6.615904 4.435643 4.364656 24 C 2.561937 8.533856 6.079128 4.901184 4.869137 25 C 3.993162 9.758245 7.082282 6.360725 6.305102 26 C 4.681302 10.830660 8.437501 7.306473 7.217380 27 C 6.060273 12.006424 9.451921 8.647052 8.550493 28 C 6.766359 12.217246 9.305901 9.139237 9.060214 29 C 6.317947 11.284202 8.100679 8.410094 8.359717 30 C 5.009523 10.028606 6.898880 7.026521 6.992075 31 C 8.190556 13.525714 10.549726 10.563979 10.477679 32 H 8.301479 5.819052 5.453699 5.621582 6.153525 33 H 4.985842 6.031709 5.593303 2.745061 3.459274 34 H 4.752294 2.555676 4.535978 2.444769 1.988625 35 H 8.057010 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211803 3.376381 3.650221 37 H 2.420148 9.164336 7.683781 5.207579 5.092115 38 H 4.391922 10.864445 8.823590 7.149758 7.046623 39 H 6.745894 12.860048 10.478315 9.429527 9.316716 40 H 7.153216 11.643184 8.231985 9.042259 9.004981 41 H 4.964349 9.363068 5.957912 6.598403 6.596509 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900412 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672796 12.111048 14 C 4.353707 3.395927 2.484767 3.781252 11.377076 15 C 4.509558 3.317559 2.959309 4.649680 12.066937 16 C 4.494831 3.862987 3.571512 5.576885 12.913337 17 C 5.211340 4.490626 4.564288 6.614759 13.696639 18 C 5.916268 4.716984 5.058540 6.857725 13.673028 19 C 5.891119 4.249522 4.619972 6.147195 12.909629 20 C 5.220411 3.514643 3.596923 5.048992 12.122317 21 C 5.778380 4.610392 3.773064 2.380229 9.932579 22 C 6.745697 5.845285 4.850234 1.341384 8.902516 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870982 8.025435 7.000419 1.339857 6.859776 25 C 10.293287 9.334203 8.364089 2.437734 5.388475 26 C 11.284645 10.497422 9.447294 3.717824 4.831630 27 C 12.604309 11.720438 10.715311 4.859427 3.508404 28 C 13.016708 11.907750 11.018733 5.060873 2.592660 29 C 12.174542 10.901876 10.111785 4.216135 3.510809 30 C 10.805632 9.580213 8.760988 2.831092 4.832449 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582669 14.003390 34 H 4.305893 4.218041 3.692686 5.782721 13.141491 35 H 6.755701 5.620035 6.071330 7.777073 14.334184 36 H 6.287982 4.768024 4.186308 2.555839 9.728229 37 H 9.172983 8.867971 7.653212 3.343001 7.712456 38 H 11.127896 10.554924 9.419910 4.077538 5.630213 39 H 13.398757 12.623514 11.570667 5.822841 3.490125 40 H 12.675679 11.249451 10.565021 4.854162 3.493737 41 H 10.216311 8.837361 8.123596 2.468154 5.651256 42 H 4.206100 2.496914 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557007 11.819885 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869642 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521060 3.569079 2.569769 3.619824 23 C 8.822638 7.171283 5.628095 4.733370 5.849136 24 C 9.028174 7.603021 5.678257 4.793892 5.765770 25 C 10.392042 9.027904 6.997612 6.163234 7.040833 26 C 11.497047 9.992703 8.115876 7.297789 8.250209 27 C 12.763914 11.316015 9.351888 8.557746 9.446314 28 C 13.032820 11.759544 9.612704 8.841935 9.599243 29 C 12.075622 10.958814 8.695188 7.937882 8.588065 30 C 10.732331 9.589077 7.354144 6.564347 7.257469 31 C 14.406599 13.167400 10.985183 10.236566 10.953096 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502199 3.759277 3.830984 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679022 6.811415 38 H 11.467094 9.825381 8.158841 7.344658 8.389095 39 H 13.629045 12.098278 10.231567 9.445042 10.377950 40 H 12.468680 11.501546 9.148520 8.431839 8.959591 41 H 10.031627 9.050670 6.721159 5.953511 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983978 4.269159 2.997267 22 C 4.494698 5.664283 6.085212 5.482617 4.292116 23 C 6.438197 7.627964 8.226871 7.786930 6.663117 24 C 6.546296 7.628633 7.996236 7.389761 6.305841 25 C 7.851465 8.844173 9.091501 8.425201 7.419273 26 C 8.971480 9.999854 10.340925 9.744419 8.730630 27 C 10.197274 11.162505 11.412460 10.772590 9.815312 28 C 10.436839 11.301132 11.380254 10.647157 9.770816 29 C 9.498065 10.298789 10.263142 9.458793 8.623682 30 C 8.172627 9.030991 9.063678 8.277001 7.373234 31 C 11.796532 12.612683 12.630428 11.878258 11.054370 32 H 5.019124 5.267992 5.524102 5.423185 5.115721 33 H 4.320199 5.469374 6.374488 6.256835 5.257062 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295579 8.490850 9.168645 8.799756 7.691590 38 H 9.014678 10.111209 10.590613 10.082414 9.026393 39 H 11.077595 12.066676 12.377271 11.780141 10.812041 40 H 9.915035 10.618369 10.442245 9.574046 8.829552 41 H 7.509167 8.299776 8.218573 7.358153 6.492677 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474756 5.550582 4.972096 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800076 7.748914 6.624625 5.697082 4.225771 32 H 6.611919 7.820586 9.862205 10.023058 11.367624 33 H 4.657975 5.281868 6.618384 7.223211 8.667976 34 H 3.876920 4.599332 6.246394 6.584640 7.954145 35 H 6.016419 7.075054 9.163560 8.899614 9.932475 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167591 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955107 6.191891 5.917567 4.626287 3.406673 41 H 4.477459 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102213 5.911076 7.105121 43 H 2.769089 3.485390 5.213508 5.386453 6.700240 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504143 13.754801 13.975426 12.974615 11.645447 33 H 9.518878 10.870260 11.429833 10.739392 9.370656 34 H 8.959004 10.240260 10.620561 9.795374 8.450046 35 H 11.177437 12.202414 12.116725 10.983390 9.839436 36 H 6.256683 7.328338 7.316422 6.222818 4.923658 37 H 2.888582 4.222473 5.271521 5.309543 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309296 9.459295 9.569009 8.549026 7.262268 43 H 7.710096 8.960121 9.318270 8.507802 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848282 4.165003 0.000000 34 H 12.007169 5.231222 3.863901 0.000000 35 H 13.322955 6.174351 7.359773 4.265506 0.000000 36 H 8.633610 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227250 6.994576 10.089698 38 H 4.578616 12.503834 9.247976 8.872547 11.455975 39 H 2.673208 14.639030 11.586609 11.052234 13.168264 40 H 2.675695 13.317652 11.369120 10.312954 11.104169 41 H 4.596226 10.899096 8.944102 7.900995 8.981261 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692598 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613381 2.216641 0.000000 39 H 8.329887 4.664507 2.451473 0.000000 40 H 6.545362 6.334778 4.961249 4.306299 0.000000 41 H 4.113445 4.803565 4.303037 4.959897 2.478971 42 H 2.677660 7.076570 8.482656 10.392345 8.886126 43 H 3.315434 6.043043 7.672723 9.782163 9.039127 41 42 43 41 H 0.000000 42 H 6.522850 0.000000 43 H 6.670710 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707191997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000006 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1702 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2997 859. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 0.000000046 0.000000093 2 9 -0.000001246 -0.000000335 0.000000558 3 9 -0.000000636 -0.000000003 -0.000000242 4 8 -0.000000337 -0.000000016 -0.000000077 5 1 -0.000000306 -0.000000081 0.000000141 6 7 -0.000001106 0.000000047 -0.000000641 7 7 -0.000001032 0.000000057 -0.000000649 8 7 -0.000000757 0.000000060 -0.000000578 9 7 0.000000416 0.000000005 0.000000047 10 7 0.000001957 0.000000124 0.000000481 11 6 -0.000001234 0.000000022 -0.000000682 12 6 -0.000000806 0.000000050 -0.000000582 13 6 -0.000000474 0.000000087 -0.000000492 14 6 -0.000000409 -0.000000002 -0.000000124 15 6 -0.000000644 -0.000000118 0.000000042 16 6 -0.000000813 -0.000000169 0.000000238 17 6 -0.000001096 -0.000000272 0.000000378 18 6 -0.000001219 -0.000000313 0.000000296 19 6 -0.000001000 0.000000034 0.000000152 20 6 -0.000000755 -0.000000179 -0.000000009 21 6 -0.000000130 0.000000003 -0.000000057 22 6 0.000000199 0.000000040 -0.000000032 23 6 0.000000698 0.000000043 0.000000119 24 6 0.000000692 0.000000069 0.000000127 25 6 0.000000966 0.000000064 0.000000214 26 6 0.000001263 0.000000084 0.000000290 27 6 0.000001515 0.000000148 0.000000360 28 6 0.000001474 0.000000102 0.000000374 29 6 0.000001176 0.000000046 0.000000316 30 6 0.000000925 0.000000067 0.000000221 31 6 0.000001773 0.000000071 0.000000316 32 1 -0.000001482 0.000000018 -0.000000739 33 1 -0.000000618 0.000000072 -0.000000531 34 1 -0.000000771 -0.000000170 0.000000261 35 1 -0.000001362 -0.000000299 0.000000482 36 1 -0.000000154 -0.000000011 -0.000000135 37 1 0.000000884 0.000000062 0.000000210 38 1 0.000001301 0.000000089 0.000000282 39 1 0.000001755 0.000000115 0.000000388 40 1 0.000001156 0.000000060 0.000000267 41 1 0.000000698 0.000000044 0.000000157 42 1 -0.000000506 0.000000097 -0.000000604 43 1 -0.000000276 0.000000144 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000018 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= 5.14D-11 DEPred=-1.04D-12 R=-4.92D+01 Trust test=-4.92D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00052 0.00310 0.00393 0.00592 0.00904 Eigenvalues --- 0.01198 0.01507 0.01529 0.01701 0.01786 Eigenvalues --- 0.01813 0.01857 0.01886 0.02027 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02207 0.02246 Eigenvalues --- 0.02296 0.02378 0.02413 0.02472 0.02509 Eigenvalues --- 0.02542 0.03890 0.04642 0.04754 0.05473 Eigenvalues --- 0.05615 0.06304 0.06577 0.07206 0.07440 Eigenvalues --- 0.07736 0.08381 0.09399 0.11851 0.12674 Eigenvalues --- 0.15128 0.15729 0.15834 0.15915 0.15958 Eigenvalues --- 0.15988 0.16004 0.16005 0.16026 0.16089 Eigenvalues --- 0.16233 0.16531 0.18734 0.20885 0.22038 Eigenvalues --- 0.22632 0.22956 0.23179 0.23581 0.23756 Eigenvalues --- 0.23908 0.24243 0.24356 0.24739 0.24960 Eigenvalues --- 0.25080 0.25135 0.25428 0.25812 0.26131 Eigenvalues --- 0.27336 0.28456 0.31905 0.33205 0.34249 Eigenvalues --- 0.34409 0.34677 0.34964 0.35203 0.35317 Eigenvalues --- 0.35356 0.35376 0.35446 0.35543 0.35767 Eigenvalues --- 0.35820 0.35934 0.36366 0.36750 0.39742 Eigenvalues --- 0.40181 0.40898 0.41257 0.41803 0.42389 Eigenvalues --- 0.42975 0.43570 0.44554 0.45470 0.45578 Eigenvalues --- 0.46431 0.46481 0.46664 0.46877 0.48677 Eigenvalues --- 0.49196 0.50612 0.51523 0.51867 0.52175 Eigenvalues --- 0.53412 0.54191 0.54483 0.55500 0.56840 Eigenvalues --- 0.59840 0.66129 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.00380784D-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= 5.19492407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000358 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 -0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88547 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28887 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77051 D26 0.01015 -0.00000 0.00000 -0.00000 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1.01548 D45 0.10746 -0.00000 0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 0.00000 0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02243 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12857 D78 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08235 -0.00000 0.00000 -0.00001 -0.00001 -3.08236 D80 0.05937 -0.00000 0.00000 -0.00001 -0.00001 0.05936 D81 0.07018 -0.00000 0.00000 -0.00001 -0.00001 0.07017 D82 -3.07129 -0.00000 0.00000 -0.00001 -0.00001 -3.07129 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.722389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190066 5.349958 7.722736 2 9 0 -0.346554 7.424142 1.450530 3 9 0 2.945778 10.164500 4.810113 4 8 0 2.716792 5.927496 5.037831 5 1 0 1.769439 5.740048 4.989393 6 7 0 5.184290 6.078372 1.635301 7 7 0 4.918875 8.143396 2.522922 8 7 0 4.749764 7.192659 3.469670 9 7 0 1.877528 7.722023 8.748460 10 7 0 -0.094208 9.155839 15.951775 11 6 0 5.177055 7.424492 1.445427 12 6 0 4.907395 5.971733 2.921936 13 6 0 4.409608 7.546437 4.825098 14 6 0 2.907857 7.320051 5.132564 15 6 0 2.009286 8.103235 4.116307 16 6 0 1.192927 7.401878 3.223021 17 6 0 0.433637 8.113256 2.305079 18 6 0 0.410139 9.510221 2.292648 19 6 0 1.248941 10.190780 3.153988 20 6 0 2.043163 9.495840 4.024218 21 6 0 2.555592 7.840713 6.469945 22 6 0 2.199198 7.118596 7.594460 23 6 0 1.758201 5.498297 9.347335 24 6 0 1.637110 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078339 6.427246 12.140666 27 6 0 0.727854 6.896012 13.397114 28 6 0 0.562313 8.272382 13.604358 29 6 0 0.751908 9.170811 12.544483 30 6 0 1.101769 8.691515 11.292741 31 6 0 0.200322 8.759811 14.899018 32 1 0 5.373562 7.889651 0.488798 33 1 0 4.812861 5.059319 3.492477 34 1 0 1.173324 6.319319 3.182817 35 1 0 -0.308264 10.011722 1.644766 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603928 4.615617 9.953051 38 1 0 1.206889 5.359119 12.003187 39 1 0 0.583209 6.203141 14.218671 40 1 0 0.623745 10.235376 12.707497 41 1 0 1.249737 9.378439 10.467165 42 1 0 4.665285 8.594497 4.965621 43 1 0 4.990881 6.931016 5.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076528 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792895 4.453892 4.581669 0.966934 0.000000 6 N 6.822964 5.695215 5.637979 4.205773 4.798501 7 N 6.502904 5.421448 3.634448 4.010505 4.666745 8 N 5.294920 5.486617 3.725989 2.862297 3.647187 9 N 2.603167 7.635120 4.755779 4.206359 4.250941 10 N 9.349851 14.606457 11.592910 11.723399 11.632482 11 C 7.254682 5.523612 4.879278 4.604266 5.197009 12 C 5.551411 5.646105 4.999244 3.045933 3.764947 13 C 4.259952 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530703 16 C 5.045007 2.347813 3.636403 2.790968 2.492813 17 C 6.330234 1.346786 4.098005 4.178310 3.823875 18 C 7.068365 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619622 2.371223 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687539 22 C 1.773307 6.657484 4.193746 2.867573 2.978500 23 C 1.687552 8.396332 6.615903 4.435643 4.364656 24 C 2.561937 8.533856 6.079128 4.901184 4.869138 25 C 3.993162 9.758245 7.082281 6.360724 6.305103 26 C 4.681302 10.830657 8.437500 7.306472 7.217379 27 C 6.060273 12.006421 9.451921 8.647052 8.550493 28 C 6.766359 12.217246 9.305900 9.139237 9.060215 29 C 6.317947 11.284205 8.100677 8.410094 8.359718 30 C 5.009523 10.028609 6.898879 7.026521 6.992077 31 C 8.190556 13.525714 10.549725 10.563978 10.477680 32 H 8.301479 5.819051 5.453699 5.621582 6.153524 33 H 4.985842 6.031708 5.593302 2.745061 3.459273 34 H 4.752293 2.555676 4.535978 2.444769 1.988624 35 H 8.057010 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211802 3.376381 3.650221 37 H 2.420148 9.164336 7.683780 5.207578 5.092115 38 H 4.391922 10.864441 8.823590 7.149758 7.046621 39 H 6.745894 12.860044 10.478315 9.429527 9.316715 40 H 7.153216 11.643188 8.231983 9.042259 9.004983 41 H 4.964349 9.363073 5.957910 6.598403 6.596512 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900412 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565821 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672796 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649680 12.066937 16 C 4.494830 3.862987 3.571511 5.576885 12.913337 17 C 5.211339 4.490626 4.564287 6.614759 13.696639 18 C 5.916267 4.716984 5.058539 6.857725 13.673028 19 C 5.891118 4.249522 4.619972 6.147195 12.909629 20 C 5.220411 3.514643 3.596923 5.048992 12.122317 21 C 5.778380 4.610392 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902516 23 C 8.458726 7.972391 6.809350 2.306046 7.773524 24 C 8.870982 8.025435 7.000419 1.339857 6.859776 25 C 10.293287 9.334203 8.364089 2.437734 5.388475 26 C 11.284646 10.497423 9.447296 3.717824 4.831630 27 C 12.604309 11.720439 10.715312 4.859427 3.508404 28 C 13.016708 11.907750 11.018732 5.060873 2.592660 29 C 12.174541 10.901875 10.111784 4.216135 3.510808 30 C 10.805630 9.580212 8.760987 2.831092 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582669 14.003390 34 H 4.305893 4.218041 3.692686 5.782722 13.141491 35 H 6.755700 5.620034 6.071329 7.777074 14.334185 36 H 6.287982 4.768024 4.186308 2.555839 9.728229 37 H 9.172983 8.867971 7.653212 3.343001 7.712457 38 H 11.127898 10.554926 9.419912 4.077539 5.630212 39 H 13.398759 12.623515 11.570668 5.822841 3.490125 40 H 12.675677 11.249449 10.565019 4.854162 3.493736 41 H 10.216309 8.837358 8.123593 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779400 11.985970 43 H 3.978142 3.230267 2.077207 4.557007 11.819885 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869642 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521060 3.569079 2.569769 3.619824 23 C 8.822638 7.171283 5.628095 4.733369 5.849136 24 C 9.028174 7.603021 5.678257 4.793892 5.765769 25 C 10.392042 9.027904 6.997612 6.163234 7.040833 26 C 11.497048 9.992704 8.115878 7.297789 8.250208 27 C 12.763915 11.316016 9.351889 8.557746 9.446313 28 C 13.032819 11.759543 9.612704 8.841934 9.599242 29 C 12.075621 10.958813 8.695186 7.937882 8.588065 30 C 10.732330 9.589076 7.354142 6.564347 7.257469 31 C 14.406598 13.167399 10.985182 10.236566 10.953096 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502199 3.759276 3.830984 2.794921 2.180044 35 H 6.068132 6.719804 6.200843 5.454655 3.888686 36 H 5.965565 5.260127 2.901353 2.194710 2.670791 37 H 9.645552 7.885969 6.538918 5.679021 6.811415 38 H 11.467096 9.825383 8.158844 7.344658 8.389093 39 H 13.629046 12.098279 10.231568 9.445042 10.377948 40 H 12.468678 11.501544 9.148517 8.431838 8.959592 41 H 10.031625 9.050667 6.721156 5.953511 6.521998 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983978 4.269159 2.997267 22 C 4.494698 5.664283 6.085212 5.482617 4.292116 23 C 6.438197 7.627964 8.226871 7.786930 6.663116 24 C 6.546296 7.628633 7.996236 7.389761 6.305841 25 C 7.851465 8.844173 9.091501 8.425201 7.419273 26 C 8.971479 9.999852 10.340923 9.744418 8.730629 27 C 10.197273 11.162503 11.412458 10.772589 9.815311 28 C 10.436839 11.301132 11.380254 10.647157 9.770816 29 C 9.498067 10.298792 10.263144 9.458794 8.623682 30 C 8.172628 9.030994 9.063680 8.277002 7.373234 31 C 11.796532 12.612683 12.630428 11.878258 11.054369 32 H 5.019124 5.267992 5.524102 5.423185 5.115721 33 H 4.320198 5.469373 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295579 8.490849 9.168645 8.799756 7.691590 38 H 9.014676 10.111205 10.590610 10.082412 9.026392 39 H 11.077593 12.066672 12.377268 11.780140 10.812040 40 H 9.915037 10.618372 10.442248 9.574048 8.829552 41 H 7.509171 8.299780 8.218578 7.358156 6.492678 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820585 9.862205 10.023058 11.367624 33 H 4.657975 5.281868 6.618384 7.223211 8.667976 34 H 3.876921 4.599332 6.246394 6.584640 7.954145 35 H 6.016419 7.075054 9.163560 8.899614 9.932475 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955107 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102213 5.911076 7.105121 43 H 2.769089 3.485390 5.213508 5.386453 6.700240 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504144 13.754802 13.975426 12.974614 11.645445 33 H 9.518879 10.870261 11.429833 10.739391 9.370655 34 H 8.959003 10.240258 10.620561 9.795376 8.450048 35 H 11.177435 12.202412 12.116726 10.983393 9.839439 36 H 6.256683 7.328339 7.316422 6.222818 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309298 9.459297 9.569008 8.549024 7.262266 43 H 7.710098 8.960122 9.318270 8.507800 7.182844 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848282 4.165003 0.000000 34 H 12.007169 5.231222 3.863900 0.000000 35 H 13.322955 6.174350 7.359772 4.265506 0.000000 36 H 8.633610 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227250 6.994576 10.089698 38 H 4.578616 12.503836 9.247978 8.872544 11.455971 39 H 2.673208 14.639031 11.586610 11.052231 13.168261 40 H 2.675695 13.317650 11.369119 10.312956 11.104174 41 H 4.596226 10.899094 8.944100 7.900999 8.981266 42 H 10.891997 4.586983 3.832677 4.533058 6.145958 43 H 10.692598 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113444 4.803565 4.303037 4.959897 2.478971 42 H 2.677660 7.076570 8.482659 10.392347 8.886123 43 H 3.315434 6.043043 7.672728 9.782166 9.039124 41 42 43 41 H 0.000000 42 H 6.522846 0.000000 43 H 6.670706 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707618923 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000005 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2886 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1716 224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 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 0.000000328 0.000000009 0.000000052 2 9 -0.000001224 -0.000000309 0.000000586 3 9 -0.000000645 -0.000000013 -0.000000260 4 8 -0.000000312 -0.000000030 -0.000000080 5 1 -0.000000328 -0.000000080 0.000000146 6 7 -0.000001101 0.000000024 -0.000000653 7 7 -0.000001038 0.000000021 -0.000000633 8 7 -0.000000757 0.000000064 -0.000000582 9 7 0.000000413 0.000000029 0.000000049 10 7 0.000001963 0.000000117 0.000000461 11 6 -0.000001235 0.000000062 -0.000000687 12 6 -0.000000813 0.000000076 -0.000000557 13 6 -0.000000472 0.000000075 -0.000000525 14 6 -0.000000375 0.000000020 -0.000000162 15 6 -0.000000673 -0.000000110 0.000000020 16 6 -0.000000837 -0.000000152 0.000000217 17 6 -0.000001080 -0.000000242 0.000000378 18 6 -0.000001170 -0.000000260 0.000000350 19 6 -0.000001034 -0.000000171 0.000000121 20 6 -0.000000772 -0.000000086 -0.000000024 21 6 -0.000000116 0.000000003 -0.000000119 22 6 0.000000178 0.000000038 0.000000043 23 6 0.000000687 0.000000048 0.000000156 24 6 0.000000689 0.000000053 0.000000145 25 6 0.000000968 0.000000066 0.000000208 26 6 0.000001266 0.000000077 0.000000278 27 6 0.000001525 0.000000082 0.000000344 28 6 0.000001484 0.000000090 0.000000337 29 6 0.000001186 0.000000085 0.000000261 30 6 0.000000931 0.000000059 0.000000200 31 6 0.000001732 0.000000124 0.000000459 32 1 -0.000001480 0.000000016 -0.000000747 33 1 -0.000000618 0.000000066 -0.000000529 34 1 -0.000000769 -0.000000171 0.000000265 35 1 -0.000001350 -0.000000311 0.000000499 36 1 -0.000000156 0.000000024 -0.000000131 37 1 0.000000881 0.000000048 0.000000217 38 1 0.000001303 0.000000086 0.000000282 39 1 0.000001752 0.000000110 0.000000404 40 1 0.000001152 0.000000075 0.000000276 41 1 0.000000697 0.000000045 0.000000155 42 1 -0.000000506 0.000000103 -0.000000598 43 1 -0.000000275 0.000000140 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000006 Search for a local minimum. Step number 46 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 46 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00309 0.00393 0.00596 0.00902 Eigenvalues --- 0.01201 0.01506 0.01530 0.01702 0.01786 Eigenvalues --- 0.01813 0.01854 0.01890 0.02026 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02177 0.02201 0.02207 0.02230 Eigenvalues --- 0.02296 0.02379 0.02415 0.02473 0.02509 Eigenvalues --- 0.02542 0.03888 0.04643 0.04754 0.05471 Eigenvalues --- 0.05616 0.06278 0.06582 0.07211 0.07440 Eigenvalues --- 0.07739 0.08381 0.09404 0.11899 0.12670 Eigenvalues --- 0.15130 0.15718 0.15843 0.15915 0.15960 Eigenvalues --- 0.15988 0.16004 0.16005 0.16027 0.16092 Eigenvalues --- 0.16231 0.16538 0.18768 0.20787 0.22038 Eigenvalues --- 0.22633 0.22958 0.23179 0.23575 0.23755 Eigenvalues --- 0.23919 0.24253 0.24363 0.24750 0.24959 Eigenvalues --- 0.25078 0.25137 0.25429 0.25811 0.26142 Eigenvalues --- 0.27339 0.28472 0.31887 0.33227 0.34264 Eigenvalues --- 0.34408 0.34679 0.34965 0.35204 0.35317 Eigenvalues --- 0.35355 0.35374 0.35446 0.35544 0.35773 Eigenvalues --- 0.35822 0.35937 0.36379 0.36753 0.39743 Eigenvalues --- 0.40221 0.40784 0.41228 0.41754 0.42389 Eigenvalues --- 0.43000 0.43572 0.44561 0.45472 0.45591 Eigenvalues --- 0.46422 0.46484 0.46673 0.46888 0.48691 Eigenvalues --- 0.49173 0.50542 0.51504 0.51861 0.52172 Eigenvalues --- 0.53394 0.54197 0.54456 0.55526 0.56865 Eigenvalues --- 0.59846 0.66193 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.63308646D-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= 5.30469851D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000216 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 -0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 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3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 -0.00000 0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 -0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 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-3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12857 D78 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08236 -0.00000 0.00000 -0.00000 -0.00000 -3.08236 D80 0.05936 -0.00000 0.00000 -0.00000 -0.00000 0.05936 D81 0.07017 -0.00000 0.00000 -0.00000 -0.00000 0.07017 D82 -3.07129 0.00000 0.00000 -0.00000 -0.00000 -3.07130 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.635158D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190067 5.349958 7.722737 2 9 0 -0.346557 7.424141 1.450534 3 9 0 2.945780 10.164500 4.810112 4 8 0 2.716794 5.927496 5.037831 5 1 0 1.769441 5.740047 4.989394 6 7 0 5.184290 6.078373 1.635299 7 7 0 4.918874 8.143396 2.522921 8 7 0 4.749764 7.192659 3.469668 9 7 0 1.877530 7.722023 8.748460 10 7 0 -0.094211 9.155840 15.951774 11 6 0 5.177054 7.424492 1.445425 12 6 0 4.907395 5.971734 2.921935 13 6 0 4.409609 7.546437 4.825097 14 6 0 2.907859 7.320051 5.132564 15 6 0 2.009287 8.103234 4.116308 16 6 0 1.192927 7.401878 3.223023 17 6 0 0.433636 8.113255 2.305082 18 6 0 0.410137 9.510221 2.292651 19 6 0 1.248940 10.190779 3.153990 20 6 0 2.043164 9.495839 4.024219 21 6 0 2.555594 7.840712 6.469945 22 6 0 2.199199 7.118596 7.594460 23 6 0 1.758202 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078336 6.427246 12.140665 27 6 0 0.727850 6.896012 13.397113 28 6 0 0.562311 8.272382 13.604357 29 6 0 0.751909 9.170811 12.544483 30 6 0 1.101771 8.691515 11.292741 31 6 0 0.200320 8.759812 14.899017 32 1 0 5.373560 7.889652 0.488796 33 1 0 4.812862 5.059320 3.492475 34 1 0 1.173324 6.319319 3.182819 35 1 0 -0.308267 10.011721 1.644771 36 1 0 2.567368 8.918200 6.597740 37 1 0 1.603929 4.615617 9.953051 38 1 0 1.206884 5.359119 12.003186 39 1 0 0.583203 6.203141 14.218670 40 1 0 0.623748 10.235376 12.707497 41 1 0 1.249742 9.378439 10.467166 42 1 0 4.665286 8.594497 4.965620 43 1 0 4.990883 6.931016 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076526 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695216 5.637978 4.205773 4.798501 7 N 6.502905 5.421449 3.634447 4.010505 4.666745 8 N 5.294921 5.486618 3.725988 2.862297 3.647187 9 N 2.603167 7.635118 4.755779 4.206359 4.250940 10 N 9.349851 14.606452 11.592910 11.723400 11.632481 11 C 7.254683 5.523613 4.879277 4.604266 5.197008 12 C 5.551412 5.646106 4.999243 3.045934 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492813 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657482 4.193746 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435643 4.364656 24 C 2.561937 8.533853 6.079128 4.901184 4.869137 25 C 3.993162 9.758241 7.082281 6.360724 6.305102 26 C 4.681302 10.830653 8.437501 7.306472 7.217378 27 C 6.060273 12.006416 9.451921 8.647052 8.550492 28 C 6.766359 12.217241 9.305900 9.139237 9.060214 29 C 6.317947 11.284201 8.100677 8.410094 8.359718 30 C 5.009523 10.028606 6.898879 7.026521 6.992077 31 C 8.190556 13.525709 10.549725 10.563979 10.477679 32 H 8.301480 5.819053 5.453698 5.621582 6.153524 33 H 4.985844 6.031709 5.593302 2.745061 3.459273 34 H 4.752292 2.555676 4.535978 2.444770 1.988624 35 H 8.057008 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164333 7.683781 5.207579 5.092114 38 H 4.391922 10.864436 8.823591 7.149758 7.046620 39 H 6.745894 12.860039 10.478315 9.429527 9.316714 40 H 7.153216 11.643185 8.231983 9.042259 9.004983 41 H 4.964349 9.363071 5.957910 6.598403 6.596512 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032877 0.000000 10 N 15.565822 14.369766 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315422 13 C 3.595852 2.432227 1.441545 4.672797 12.111049 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066935 16 C 4.494831 3.862988 3.571512 5.576884 12.913335 17 C 5.211340 4.490627 4.564288 6.614757 13.696635 18 C 5.916268 4.716985 5.058540 6.857723 13.673024 19 C 5.891118 4.249522 4.619972 6.147193 12.909626 20 C 5.220411 3.514642 3.596923 5.048991 12.122316 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850235 1.341384 8.902516 23 C 8.458727 7.972391 6.809352 2.306046 7.773524 24 C 8.870983 8.025436 7.000420 1.339857 6.859776 25 C 10.293288 9.334204 8.364090 2.437734 5.388475 26 C 11.284648 10.497424 9.447297 3.717824 4.831630 27 C 12.604311 11.720440 10.715314 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592660 29 C 12.174541 10.901875 10.111785 4.216135 3.510809 30 C 10.805631 9.580212 8.760987 2.831092 4.832448 31 C 14.420690 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582670 14.003392 34 H 4.305894 4.218042 3.692687 5.782720 13.141488 35 H 6.755701 5.620035 6.071330 7.777071 14.334179 36 H 6.287981 4.768024 4.186308 2.555839 9.728229 37 H 9.172984 8.867972 7.653214 3.343001 7.712457 38 H 11.127900 10.554928 9.419915 4.077539 5.630212 39 H 13.398761 12.623517 11.570670 5.822841 3.490125 40 H 12.675677 11.249448 10.565019 4.854162 3.493737 41 H 10.216309 8.837358 8.123593 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985971 43 H 3.978142 3.230267 2.077207 4.557008 11.819887 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619823 23 C 8.822639 7.171285 5.628097 4.733370 5.849135 24 C 9.028175 7.603022 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497049 9.992706 8.115880 7.297789 8.250207 27 C 12.763916 11.316017 9.351891 8.557746 9.446312 28 C 13.032820 11.759545 9.612705 8.841934 9.599241 29 C 12.075621 10.958813 8.695187 7.937882 8.588064 30 C 10.732330 9.589076 7.354143 6.564347 7.257468 31 C 14.406599 13.167401 10.985184 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502200 3.759278 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901352 2.194710 2.670791 37 H 9.645553 7.885971 6.538919 5.679022 6.811414 38 H 11.467098 9.825386 8.158846 7.344659 8.389092 39 H 13.629048 12.098281 10.231571 9.445042 10.377947 40 H 12.468678 11.501544 9.148517 8.431838 8.959591 41 H 10.031624 9.050667 6.721155 5.953510 6.521997 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664281 6.085211 5.482616 4.292116 23 C 6.438195 7.627962 8.226869 7.786929 6.663116 24 C 6.546294 7.628630 7.996233 7.389759 6.305840 25 C 7.851462 8.844170 9.091498 8.425199 7.419271 26 C 8.971476 9.999848 10.340919 9.744415 8.730627 27 C 10.197270 11.162499 11.412454 10.772586 9.815309 28 C 10.436837 11.301128 11.380250 10.647154 9.770815 29 C 9.498065 10.298789 10.263141 9.458791 8.623681 30 C 8.172626 9.030991 9.063677 8.277000 7.373233 31 C 11.796529 12.612679 12.630424 11.878255 11.054368 32 H 5.019125 5.267993 5.524102 5.423185 5.115720 33 H 4.320199 5.469374 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295577 8.490847 9.168642 8.799755 7.691589 38 H 9.014673 10.111201 10.590606 10.082410 9.026391 39 H 11.077589 12.066668 12.377263 11.780136 10.812038 40 H 9.915035 10.618370 10.442245 9.574046 8.829551 41 H 7.509169 8.299778 8.218576 7.358155 6.492677 42 H 4.064021 5.021645 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697082 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281869 6.618386 7.223212 8.667978 34 H 3.876920 4.599331 6.246392 6.584638 7.954143 35 H 6.016418 7.075053 9.163558 8.899611 9.932471 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654631 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504145 13.754803 13.975427 12.974614 11.645445 33 H 9.518881 10.870263 11.429835 10.739392 9.370656 34 H 8.959000 10.240256 10.620558 9.795374 8.450046 35 H 11.177430 12.202407 12.116721 10.983389 9.839435 36 H 6.256683 7.328339 7.316421 6.222817 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309299 9.459299 9.569010 8.549024 7.262267 43 H 7.710101 8.960125 9.318272 8.507801 7.182845 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848284 4.165003 0.000000 34 H 12.007167 5.231223 3.863901 0.000000 35 H 13.322950 6.174352 7.359773 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830692 37 H 6.603564 10.700540 7.227252 6.994574 10.089695 38 H 4.578616 12.503838 9.247981 8.872541 11.455966 39 H 2.673208 14.639033 11.586613 11.052228 13.168255 40 H 2.675695 13.317650 11.369119 10.312955 11.104170 41 H 4.596226 10.899093 8.944100 7.900998 8.981263 42 H 10.891999 4.586983 3.832677 4.533059 6.145958 43 H 10.692600 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113443 4.803565 4.303037 4.959897 2.478971 42 H 2.677659 7.076571 8.482662 10.392349 8.886123 43 H 3.315434 6.043045 7.672731 9.782170 9.039124 41 42 43 41 H 0.000000 42 H 6.522846 0.000000 43 H 6.670706 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707791018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2886 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3349 2679. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 1 cycles NFock= 1 Conv=0.84D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 0.000000047 0.000000107 2 9 -0.000001219 -0.000000337 0.000000533 3 9 -0.000000662 0.000000006 -0.000000211 4 8 -0.000000342 -0.000000029 -0.000000075 5 1 -0.000000300 -0.000000079 0.000000136 6 7 -0.000001086 0.000000047 -0.000000612 7 7 -0.000001020 0.000000076 -0.000000675 8 7 -0.000000782 0.000000054 -0.000000563 9 7 0.000000403 -0.000000017 0.000000050 10 7 0.000001988 0.000000113 0.000000492 11 6 -0.000001201 0.000000009 -0.000000671 12 6 -0.000000828 0.000000035 -0.000000620 13 6 -0.000000488 0.000000092 -0.000000481 14 6 -0.000000440 0.000000024 -0.000000099 15 6 -0.000000660 -0.000000137 0.000000041 16 6 -0.000000803 -0.000000149 0.000000246 17 6 -0.000001107 -0.000000278 0.000000391 18 6 -0.000001221 -0.000000382 0.000000247 19 6 -0.000001001 0.000000150 0.000000152 20 6 -0.000000731 -0.000000247 0.000000020 21 6 -0.000000146 -0.000000018 -0.000000046 22 6 0.000000200 0.000000067 -0.000000054 23 6 0.000000714 0.000000038 0.000000106 24 6 0.000000703 0.000000084 0.000000121 25 6 0.000000961 0.000000056 0.000000212 26 6 0.000001301 0.000000087 0.000000299 27 6 0.000001566 0.000000162 0.000000369 28 6 0.000001477 0.000000106 0.000000372 29 6 0.000001135 0.000000033 0.000000316 30 6 0.000000873 0.000000069 0.000000212 31 6 0.000001757 0.000000077 0.000000303 32 1 -0.000001472 0.000000017 -0.000000734 33 1 -0.000000626 0.000000076 -0.000000529 34 1 -0.000000768 -0.000000170 0.000000260 35 1 -0.000001349 -0.000000290 0.000000464 36 1 -0.000000159 -0.000000015 -0.000000137 37 1 0.000000893 0.000000070 0.000000207 38 1 0.000001326 0.000000094 0.000000286 39 1 0.000001785 0.000000116 0.000000394 40 1 0.000001135 0.000000057 0.000000261 41 1 0.000000670 0.000000042 0.000000149 42 1 -0.000000504 0.000000099 -0.000000608 43 1 -0.000000278 0.000000145 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000071 Search for a local minimum. Step number 47 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 47 Trust test= 0.00D+00 RLast= 4.62D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00080 0.00236 0.00395 0.00547 0.00895 Eigenvalues --- 0.01200 0.01493 0.01515 0.01701 0.01783 Eigenvalues --- 0.01786 0.01826 0.01959 0.02024 0.02063 Eigenvalues --- 0.02065 0.02112 0.02128 0.02134 0.02168 Eigenvalues --- 0.02173 0.02186 0.02202 0.02211 0.02238 Eigenvalues --- 0.02314 0.02379 0.02409 0.02474 0.02511 Eigenvalues --- 0.02550 0.03885 0.04643 0.04754 0.05472 Eigenvalues --- 0.05622 0.06294 0.06589 0.07073 0.07433 Eigenvalues --- 0.07738 0.08380 0.09404 0.12010 0.12690 Eigenvalues --- 0.15031 0.15726 0.15844 0.15913 0.15961 Eigenvalues --- 0.15988 0.16004 0.16006 0.16029 0.16090 Eigenvalues --- 0.16244 0.16513 0.18744 0.20829 0.22038 Eigenvalues --- 0.22623 0.22968 0.23204 0.23572 0.23757 Eigenvalues --- 0.23914 0.24249 0.24366 0.24754 0.24960 Eigenvalues --- 0.25070 0.25139 0.25417 0.25814 0.26135 Eigenvalues --- 0.27338 0.28484 0.31844 0.33233 0.34282 Eigenvalues --- 0.34417 0.34696 0.34965 0.35206 0.35316 Eigenvalues --- 0.35356 0.35376 0.35446 0.35545 0.35773 Eigenvalues --- 0.35822 0.35937 0.36371 0.36775 0.39788 Eigenvalues --- 0.40223 0.40859 0.41198 0.41781 0.42393 Eigenvalues --- 0.43036 0.43591 0.44557 0.45477 0.45583 Eigenvalues --- 0.46408 0.46477 0.46664 0.46896 0.48695 Eigenvalues --- 0.49132 0.50444 0.51492 0.51826 0.52170 Eigenvalues --- 0.53487 0.54195 0.54482 0.55547 0.56876 Eigenvalues --- 0.59835 0.66218 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.53078518D-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: 0.01278 0.98722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000157 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 3.35106 -0.00000 -0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 0.00000 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1.78535 -0.00000 -0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 0.00000 -0.00000 1.90805 A18 1.92079 0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 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-0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.230180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190066 5.349958 7.722736 2 9 0 -0.346556 7.424142 1.450533 3 9 0 2.945780 10.164500 4.810112 4 8 0 2.716793 5.927496 5.037831 5 1 0 1.769440 5.740048 4.989393 6 7 0 5.184290 6.078372 1.635299 7 7 0 4.918875 8.143396 2.522921 8 7 0 4.749764 7.192658 3.469669 9 7 0 1.877529 7.722023 8.748460 10 7 0 -0.094210 9.155840 15.951774 11 6 0 5.177055 7.424492 1.445426 12 6 0 4.907395 5.971733 2.921935 13 6 0 4.409609 7.546437 4.825098 14 6 0 2.907858 7.320051 5.132564 15 6 0 2.009287 8.103235 4.116308 16 6 0 1.192927 7.401879 3.223022 17 6 0 0.433636 8.113256 2.305082 18 6 0 0.410138 9.510222 2.292651 19 6 0 1.248941 10.190780 3.153989 20 6 0 2.043164 9.495840 4.024219 21 6 0 2.555594 7.840712 6.469945 22 6 0 2.199199 7.118596 7.594460 23 6 0 1.758201 5.498297 9.347334 24 6 0 1.637110 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078339 6.427246 12.140666 27 6 0 0.727853 6.896012 13.397114 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751907 9.170811 12.544482 30 6 0 1.101768 8.691515 11.292740 31 6 0 0.200321 8.759812 14.899018 32 1 0 5.373561 7.889651 0.488797 33 1 0 4.812862 5.059319 3.492476 34 1 0 1.173323 6.319319 3.182818 35 1 0 -0.308266 10.011722 1.644770 36 1 0 2.567368 8.918200 6.597740 37 1 0 1.603928 4.615617 9.953050 38 1 0 1.206889 5.359119 12.003187 39 1 0 0.583208 6.203141 14.218671 40 1 0 0.623743 10.235376 12.707496 41 1 0 1.249737 9.378439 10.467165 42 1 0 4.665286 8.594496 4.965620 43 1 0 4.990882 6.931015 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695216 5.637978 4.205773 4.798501 7 N 6.502905 5.421448 3.634447 4.010505 4.666745 8 N 5.294921 5.486618 3.725988 2.862297 3.647187 9 N 2.603167 7.635118 4.755779 4.206359 4.250940 10 N 9.349851 14.606453 11.592910 11.723400 11.632481 11 C 7.254683 5.523613 4.879277 4.604266 5.197009 12 C 5.551412 5.646106 4.999244 3.045934 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823875 18 C 7.068364 2.373495 3.632516 5.068786 4.830563 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657482 4.193746 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435643 4.364656 24 C 2.561937 8.533854 6.079128 4.901184 4.869137 25 C 3.993162 9.758242 7.082281 6.360724 6.305102 26 C 4.681302 10.830654 8.437501 7.306472 7.217379 27 C 6.060273 12.006418 9.451921 8.647052 8.550492 28 C 6.766359 12.217242 9.305900 9.139237 9.060214 29 C 6.317947 11.284201 8.100678 8.410094 8.359718 30 C 5.009523 10.028606 6.898879 7.026521 6.992076 31 C 8.190556 13.525710 10.549726 10.563979 10.477679 32 H 8.301480 5.819053 5.453698 5.621582 6.153524 33 H 4.985843 6.031709 5.593302 2.745061 3.459273 34 H 4.752293 2.555676 4.535978 2.444769 1.988624 35 H 8.057008 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650221 37 H 2.420148 9.164334 7.683781 5.207579 5.092115 38 H 4.391922 10.864438 8.823590 7.149758 7.046621 39 H 6.745894 12.860041 10.478315 9.429527 9.316714 40 H 7.153216 11.643185 8.231984 9.042259 9.004982 41 H 4.964349 9.363070 5.957910 6.598403 6.596511 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315422 13 C 3.595852 2.432227 1.441545 4.672797 12.111049 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066936 16 C 4.494831 3.862988 3.571512 5.576884 12.913335 17 C 5.211340 4.490627 4.564288 6.614757 13.696636 18 C 5.916268 4.716985 5.058540 6.857723 13.673025 19 C 5.891119 4.249522 4.619973 6.147193 12.909627 20 C 5.220411 3.514643 3.596923 5.048991 12.122316 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850235 1.341384 8.902516 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364090 2.437734 5.388475 26 C 11.284647 10.497423 9.447296 3.717824 4.831630 27 C 12.604310 11.720439 10.715313 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592660 29 C 12.174542 10.901876 10.111785 4.216135 3.510809 30 C 10.805631 9.580212 8.760987 2.831092 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305894 4.218041 3.692687 5.782720 13.141489 35 H 6.755701 5.620035 6.071330 7.777071 14.334181 36 H 6.287982 4.768024 4.186308 2.555839 9.728229 37 H 9.172984 8.867972 7.653213 3.343001 7.712457 38 H 11.127899 10.554926 9.419913 4.077539 5.630212 39 H 13.398760 12.623516 11.570669 5.822841 3.490125 40 H 12.675678 11.249449 10.565019 4.854162 3.493736 41 H 10.216310 8.837359 8.123594 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985971 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991647 3.596468 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822638 7.171284 5.628096 4.733370 5.849135 24 C 9.028174 7.603021 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497049 9.992705 8.115879 7.297789 8.250207 27 C 12.763915 11.316017 9.351890 8.557746 9.446312 28 C 13.032820 11.759544 9.612705 8.841935 9.599241 29 C 12.075621 10.958814 8.695187 7.937882 8.588064 30 C 10.732330 9.589077 7.354143 6.564347 7.257468 31 C 14.406599 13.167401 10.985183 10.236566 10.953095 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185048 34 H 4.502200 3.759278 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901353 2.194710 2.670791 37 H 9.645553 7.885971 6.538919 5.679022 6.811414 38 H 11.467096 9.825384 8.158844 7.344658 8.389092 39 H 13.629047 12.098280 10.231569 9.445042 10.377948 40 H 12.468679 11.501545 9.148518 8.431838 8.959591 41 H 10.031625 9.050668 6.721156 5.953511 6.521997 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482616 4.292116 23 C 6.438195 7.627962 8.226869 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389759 6.305840 25 C 7.851463 8.844171 9.091499 8.425199 7.419272 26 C 8.971477 9.999849 10.340920 9.744416 8.730628 27 C 10.197271 11.162501 11.412455 10.772587 9.815310 28 C 10.436837 11.301129 11.380251 10.647155 9.770815 29 C 9.498065 10.298789 10.263141 9.458792 8.623681 30 C 8.172626 9.030991 9.063677 8.277000 7.373233 31 C 11.796530 12.612680 12.630425 11.878256 11.054368 32 H 5.019125 5.267993 5.524102 5.423185 5.115721 33 H 4.320199 5.469374 6.374488 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295578 8.490848 9.168643 8.799755 7.691589 38 H 9.014674 10.111204 10.590608 10.082411 9.026391 39 H 11.077591 12.066670 12.377265 11.780138 10.812039 40 H 9.915035 10.618369 10.442245 9.574046 8.829551 41 H 7.509169 8.299777 8.218575 7.358154 6.492677 42 H 4.064021 5.021645 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862205 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667978 34 H 3.876920 4.599331 6.246393 6.584639 7.954143 35 H 6.016418 7.075053 9.163558 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955107 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386454 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504144 13.754802 13.975426 12.974614 11.645446 33 H 9.518880 10.870262 11.429834 10.739392 9.370656 34 H 8.959001 10.240257 10.620559 9.795374 8.450046 35 H 11.177432 12.202409 12.116722 10.983389 9.839435 36 H 6.256683 7.328339 7.316422 6.222818 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309298 9.459298 9.569009 8.549025 7.262267 43 H 7.710100 8.960124 9.318271 8.507801 7.182845 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231223 3.863901 0.000000 35 H 13.322951 6.174352 7.359773 4.265505 0.000000 36 H 8.633610 6.800869 5.438370 4.512120 5.830692 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503837 9.247980 8.872543 11.455968 39 H 2.673208 14.639032 11.586612 11.052230 13.168258 40 H 2.675695 13.317650 11.369120 10.312954 11.104169 41 H 4.596226 10.899094 8.944101 7.900997 8.981262 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113444 4.803565 4.303037 4.959897 2.478971 42 H 2.677660 7.076571 8.482660 10.392348 8.886124 43 H 3.315434 6.043044 7.672729 9.782168 9.039125 41 42 43 41 H 0.000000 42 H 6.522847 0.000000 43 H 6.670707 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707695223 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1702 178. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2904 288. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000327 0.000000032 0.000000063 2 9 -0.000001238 -0.000000322 0.000000572 3 9 -0.000000645 -0.000000010 -0.000000255 4 8 -0.000000322 -0.000000020 -0.000000079 5 1 -0.000000318 -0.000000080 0.000000142 6 7 -0.000001110 0.000000045 -0.000000635 7 7 -0.000001031 0.000000063 -0.000000651 8 7 -0.000000759 0.000000064 -0.000000573 9 7 0.000000411 0.000000029 0.000000066 10 7 0.000001960 0.000000120 0.000000470 11 6 -0.000001235 0.000000018 -0.000000678 12 6 -0.000000801 0.000000046 -0.000000595 13 6 -0.000000472 0.000000085 -0.000000504 14 6 -0.000000400 -0.000000008 -0.000000148 15 6 -0.000000669 -0.000000087 0.000000012 16 6 -0.000000822 -0.000000170 0.000000236 17 6 -0.000001084 -0.000000247 0.000000382 18 6 -0.000001184 -0.000000267 0.000000331 19 6 -0.000001018 -0.000000123 0.000000136 20 6 -0.000000766 -0.000000119 -0.000000013 21 6 -0.000000117 0.000000010 -0.000000088 22 6 0.000000190 0.000000026 -0.000000015 23 6 0.000000689 0.000000042 0.000000152 24 6 0.000000689 0.000000054 0.000000137 25 6 0.000000966 0.000000060 0.000000213 26 6 0.000001263 0.000000087 0.000000286 27 6 0.000001520 0.000000110 0.000000344 28 6 0.000001480 0.000000097 0.000000349 29 6 0.000001184 0.000000063 0.000000287 30 6 0.000000928 0.000000064 0.000000217 31 6 0.000001753 0.000000099 0.000000391 32 1 -0.000001483 0.000000017 -0.000000736 33 1 -0.000000617 0.000000070 -0.000000531 34 1 -0.000000767 -0.000000173 0.000000260 35 1 -0.000001355 -0.000000305 0.000000489 36 1 -0.000000155 0.000000011 -0.000000129 37 1 0.000000884 0.000000057 0.000000213 38 1 0.000001298 0.000000088 0.000000281 39 1 0.000001749 0.000000112 0.000000398 40 1 0.000001158 0.000000069 0.000000274 41 1 0.000000702 0.000000046 0.000000157 42 1 -0.000000508 0.000000104 -0.000000601 43 1 -0.000000275 0.000000139 -0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000031 RMS 0.000000007 Search for a local minimum. Step number 48 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 48 DE= -4.77D-11 DEPred=-2.23D-12 R= 2.14D+01 Trust test= 2.14D+01 RLast= 4.87D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00286 0.00395 0.00674 0.00911 Eigenvalues --- 0.01189 0.01476 0.01528 0.01696 0.01786 Eigenvalues --- 0.01807 0.01819 0.01892 0.02022 0.02063 Eigenvalues --- 0.02064 0.02104 0.02127 0.02132 0.02157 Eigenvalues --- 0.02170 0.02175 0.02201 0.02208 0.02220 Eigenvalues --- 0.02301 0.02374 0.02421 0.02473 0.02510 Eigenvalues --- 0.02531 0.03866 0.04632 0.04758 0.05467 Eigenvalues --- 0.05604 0.06278 0.06592 0.07116 0.07441 Eigenvalues --- 0.07715 0.08379 0.09412 0.12107 0.12602 Eigenvalues --- 0.14977 0.15715 0.15855 0.15918 0.15955 Eigenvalues --- 0.15992 0.16003 0.16006 0.16029 0.16101 Eigenvalues --- 0.16205 0.16522 0.18762 0.20764 0.22036 Eigenvalues --- 0.22633 0.22941 0.23171 0.23509 0.23751 Eigenvalues --- 0.23920 0.24284 0.24369 0.24754 0.24941 Eigenvalues --- 0.25072 0.25149 0.25402 0.25796 0.26083 Eigenvalues --- 0.27352 0.28470 0.31807 0.33315 0.34269 Eigenvalues --- 0.34385 0.34685 0.34965 0.35205 0.35308 Eigenvalues --- 0.35351 0.35367 0.35445 0.35546 0.35756 Eigenvalues --- 0.35817 0.35944 0.36237 0.36753 0.39736 Eigenvalues --- 0.40031 0.40229 0.41169 0.41715 0.42384 Eigenvalues --- 0.43061 0.43562 0.44565 0.45480 0.45616 Eigenvalues --- 0.46282 0.46474 0.46674 0.46918 0.48632 Eigenvalues --- 0.49100 0.50309 0.51405 0.51694 0.52144 Eigenvalues --- 0.53398 0.54191 0.54282 0.55551 0.56892 Eigenvalues --- 0.59818 0.66216 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.00284786D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90074 0.09926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 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 3.35106 -0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 -0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 -0.00000 -0.00000 -3.12857 D78 0.00263 -0.00000 -0.00000 0.00000 0.00000 0.00264 D79 -3.08236 -0.00000 -0.00000 -0.00000 -0.00000 -3.08236 D80 0.05936 -0.00000 -0.00000 -0.00000 -0.00000 0.05936 D81 0.07017 -0.00000 -0.00000 -0.00000 -0.00000 0.07017 D82 -3.07129 -0.00000 -0.00000 -0.00000 -0.00000 -3.07129 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 0.00000 -0.00011 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 0.000006 0.000004 NO Predicted change in Energy=-2.580995D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190063 5.349959 7.722736 2 9 0 -0.346548 7.424141 1.450520 3 9 0 2.945773 10.164501 4.810113 4 8 0 2.716787 5.927497 5.037831 5 1 0 1.769434 5.740049 4.989392 6 7 0 5.184292 6.078372 1.635305 7 7 0 4.918877 8.143395 2.522925 8 7 0 4.749763 7.192659 3.469673 9 7 0 1.877525 7.722023 8.748460 10 7 0 -0.094200 9.155838 15.951779 11 6 0 5.177059 7.424491 1.445431 12 6 0 4.907394 5.971733 2.921940 13 6 0 4.409604 7.546438 4.825100 14 6 0 2.907853 7.320052 5.132564 15 6 0 2.009284 8.103235 4.116305 16 6 0 1.192928 7.401879 3.223016 17 6 0 0.433640 8.113256 2.305072 18 6 0 0.410142 9.510221 2.292641 19 6 0 1.248941 10.190780 3.153983 20 6 0 2.043161 9.495841 4.024216 21 6 0 2.555586 7.840714 6.469944 22 6 0 2.199193 7.118597 7.594460 23 6 0 1.758201 5.498297 9.347335 24 6 0 1.637108 6.842513 9.730233 25 6 0 1.268094 7.316332 11.073660 26 6 0 1.078341 6.427245 12.140667 27 6 0 0.727858 6.896011 13.397116 28 6 0 0.562317 8.272381 13.604360 29 6 0 0.751910 9.170810 12.544485 30 6 0 1.101768 8.691515 11.292742 31 6 0 0.200328 8.759810 14.899021 32 1 0 5.373568 7.889650 0.488802 33 1 0 4.812859 5.059319 3.492481 34 1 0 1.173326 6.319320 3.182812 35 1 0 -0.308260 10.011721 1.644757 36 1 0 2.567358 8.918201 6.597739 37 1 0 1.603929 4.615617 9.953051 38 1 0 1.206891 5.359118 12.003187 39 1 0 0.583214 6.203140 14.218673 40 1 0 0.623746 10.235375 12.707499 41 1 0 1.249735 9.378439 10.467166 42 1 0 4.665281 8.594498 4.965623 43 1 0 4.990876 6.931017 5.516181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076533 0.000000 3 F 5.677524 5.443879 0.000000 4 O 2.796373 4.949016 4.249293 0.000000 5 H 2.792896 4.453893 4.581669 0.966934 0.000000 6 N 6.822962 5.695212 5.637981 4.205773 4.798502 7 N 6.502903 5.421446 3.634451 4.010505 4.666746 8 N 5.294918 5.486615 3.725991 2.862297 3.647188 9 N 2.603167 7.635126 4.755778 4.206359 4.250941 10 N 9.349851 14.606469 11.592909 11.723399 11.632483 11 C 7.254680 5.523609 4.879281 4.604266 5.197010 12 C 5.551408 5.646102 4.999246 3.045933 3.764947 13 C 4.259950 5.832986 2.999547 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466497 2.530704 16 C 5.045011 2.347813 3.636403 2.790968 2.492814 17 C 6.330238 1.346786 4.098005 4.178310 3.823877 18 C 7.068368 2.373495 3.632516 5.068786 4.830564 19 C 6.722556 3.619622 2.371223 4.886618 4.842381 20 C 5.557784 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812962 2.882234 2.395273 2.687538 22 C 1.773307 6.657488 4.193745 2.867573 2.978500 23 C 1.687552 8.396340 6.615903 4.435643 4.364657 24 C 2.561937 8.533864 6.079127 4.901184 4.869138 25 C 3.993162 9.758254 7.082280 6.360724 6.305104 26 C 4.681302 10.830667 8.437500 7.306472 7.217380 27 C 6.060273 12.006432 9.451920 8.647052 8.550494 28 C 6.766359 12.217257 9.305900 9.139237 9.060216 29 C 6.317947 11.284215 8.100677 8.410094 8.359719 30 C 5.009523 10.028618 6.898878 7.026521 6.992078 31 C 8.190556 13.525726 10.549725 10.563978 10.477681 32 H 8.301478 5.819049 5.453702 5.621583 6.153526 33 H 4.985839 6.031705 5.593303 2.745060 3.459273 34 H 4.752297 2.555676 4.535978 2.444769 1.988626 35 H 8.057014 2.595143 4.542197 6.111035 5.809526 36 H 3.760362 6.100567 2.211802 3.376381 3.650221 37 H 2.420148 9.164344 7.683780 5.207578 5.092116 38 H 4.391922 10.864450 8.823589 7.149758 7.046622 39 H 6.745894 12.860056 10.478314 9.429527 9.316716 40 H 7.153216 11.643199 8.231983 9.042259 9.004984 41 H 4.964349 9.363082 5.957910 6.598403 6.596512 42 H 4.924978 6.232504 2.333624 3.303745 4.066248 43 H 3.900408 6.727619 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941517 6.032875 0.000000 10 N 15.565818 14.369763 13.532222 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531190 12 C 1.320407 2.208045 1.347412 6.796467 14.315417 13 C 3.595852 2.432227 1.441545 4.672794 12.111044 14 C 4.353707 3.395928 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649682 12.066941 16 C 4.494829 3.862987 3.571510 5.576889 12.913345 17 C 5.211337 4.490625 4.564286 6.614764 13.696649 18 C 5.916266 4.716984 5.058538 6.857730 13.673039 19 C 5.891118 4.249523 4.619972 6.147198 12.909636 20 C 5.220412 3.514644 3.596924 5.048994 12.122321 21 C 5.778380 4.610392 3.773064 2.380229 9.932578 22 C 6.745696 5.845285 4.850233 1.341384 8.902516 23 C 8.458723 7.972389 6.809348 2.306046 7.773524 24 C 8.870980 8.025434 7.000417 1.339857 6.859776 25 C 10.293285 9.334202 8.364086 2.437734 5.388475 26 C 11.284643 10.497421 9.447292 3.717824 4.831630 27 C 12.604306 11.720436 10.715309 4.859427 3.508404 28 C 13.016705 11.907748 11.018729 5.060873 2.592660 29 C 12.174539 10.901874 10.111782 4.216135 3.510809 30 C 10.805629 9.580211 8.760985 2.831092 4.832448 31 C 14.420686 13.259428 12.400941 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450027 33 H 2.150705 3.234626 2.134394 6.582666 14.003385 34 H 4.305890 4.218039 3.692684 5.782725 13.141498 35 H 6.755698 5.620033 6.071328 7.777080 14.334198 36 H 6.287982 4.768025 4.186309 2.555839 9.728229 37 H 9.172979 8.867969 7.653209 3.343001 7.712457 38 H 11.127894 10.554923 9.419909 4.077539 5.630212 39 H 13.398755 12.623513 11.570665 5.822841 3.490125 40 H 12.675675 11.249448 10.565017 4.854162 3.493736 41 H 10.216308 8.837358 8.123592 2.468153 5.651255 42 H 4.206100 2.496913 2.051867 4.779399 11.985966 43 H 3.978142 3.230267 2.077207 4.557003 11.819878 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198698 3.790627 2.563972 1.566392 0.000000 16 C 4.362754 3.991644 3.596467 2.567885 1.398679 17 C 4.869641 4.998111 4.741320 3.840001 2.400691 18 C 5.271768 5.756926 5.124987 4.370419 2.804035 19 C 5.099178 5.589139 4.446906 3.861068 2.421162 20 C 4.556527 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521059 3.569078 2.569769 3.619826 23 C 8.822636 7.171280 5.628092 4.733369 5.849138 24 C 9.028172 7.603018 5.678254 4.793892 5.765772 25 C 10.392041 9.027901 6.997609 6.163234 7.040836 26 C 11.497046 9.992700 8.115874 7.297789 8.250211 27 C 12.763912 11.316012 9.351885 8.557746 9.446317 28 C 13.032818 11.759540 9.612701 8.841934 9.599246 29 C 12.075619 10.958810 8.695183 7.937882 8.588069 30 C 10.732329 9.589073 7.354140 6.564347 7.257473 31 C 14.406597 13.167396 10.985179 10.236566 10.953099 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149141 1.080256 2.850307 3.380804 4.185046 34 H 4.502197 3.759274 3.830983 2.794921 2.180044 35 H 6.068131 6.719803 6.200842 5.454655 3.888686 36 H 5.965567 5.260127 2.901353 2.194710 2.670792 37 H 9.645550 7.885966 6.538914 5.679021 6.811417 38 H 11.467093 9.825379 8.158840 7.344658 8.389096 39 H 13.629044 12.098275 10.231565 9.445042 10.377952 40 H 12.468678 11.501541 9.148514 8.431838 8.959596 41 H 10.031625 9.050666 6.721153 5.953511 6.522001 42 H 3.744674 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548514 4.682210 4.983979 4.269160 2.997267 22 C 4.494701 5.664286 6.085216 5.482620 4.292117 23 C 6.438201 7.627970 8.226877 7.786934 6.663118 24 C 6.546301 7.628639 7.996242 7.389765 6.305843 25 C 7.851470 8.844181 9.091509 8.425206 7.419275 26 C 8.971485 9.999860 10.340931 9.744423 8.730632 27 C 10.197279 11.162512 11.412467 10.772595 9.815314 28 C 10.436846 11.301141 11.380263 10.647164 9.770820 29 C 9.498073 10.298800 10.263153 9.458800 8.623686 30 C 8.172634 9.031001 9.063688 8.277008 7.373238 31 C 11.796539 12.612693 12.630438 11.878265 11.054373 32 H 5.019123 5.267991 5.524101 5.423186 5.115723 33 H 4.320196 5.469371 6.374485 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851591 3.900915 2.689139 37 H 7.295584 8.490856 9.168651 8.799761 7.691592 38 H 9.014681 10.111213 10.590617 10.082417 9.026395 39 H 11.077599 12.066681 12.377277 11.780146 10.812043 40 H 9.915044 10.618381 10.442258 9.574055 8.829556 41 H 7.509176 8.299788 8.218585 7.358162 6.492682 42 H 4.064019 5.021644 5.107797 4.183484 2.928170 43 H 4.461471 5.698886 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820585 9.862203 10.023057 11.367623 33 H 4.657974 5.281865 6.618380 7.223207 8.667973 34 H 3.876922 4.599335 6.246399 6.584645 7.954150 35 H 6.016421 7.075059 9.163567 8.899622 9.932484 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955107 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894952 6.102210 5.911073 7.105118 43 H 2.769088 3.485387 5.213503 5.386448 6.700235 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504142 13.754800 13.975425 12.974614 11.645445 33 H 9.518874 10.870256 11.429829 10.739388 9.370652 34 H 8.959009 10.240265 10.620567 9.795382 8.450053 35 H 11.177444 12.202423 12.116738 10.983404 9.839449 36 H 6.256683 7.328338 7.316421 6.222817 4.923657 37 H 2.888582 4.222473 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309294 9.459293 9.569005 8.549021 7.262264 43 H 7.710093 8.960116 9.318264 8.507794 7.182839 31 32 33 34 35 31 C 0.000000 32 H 15.335384 0.000000 33 H 12.848278 4.165003 0.000000 34 H 12.007176 5.231220 3.863896 0.000000 35 H 13.322968 6.174349 7.359770 4.265506 0.000000 36 H 8.633609 6.800871 5.438370 4.512121 5.830694 37 H 6.603564 10.700537 7.227245 6.994581 10.089706 38 H 4.578616 12.503834 9.247973 8.872550 11.455980 39 H 2.673208 14.639029 11.586605 11.052238 13.168272 40 H 2.675695 13.317650 11.369115 10.312963 11.104185 41 H 4.596226 10.899094 8.944097 7.901004 8.981275 42 H 10.891994 4.586983 3.832677 4.533057 6.145957 43 H 10.692592 5.132248 2.762301 4.515803 7.249793 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113444 4.803565 4.303037 4.959897 2.478971 42 H 2.677660 7.076567 8.482656 10.392343 8.886120 43 H 3.315434 6.043038 7.672722 9.782160 9.039119 41 42 43 41 H 0.000000 42 H 6.522844 0.000000 43 H 6.670702 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149113 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706684916 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2997 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2506 1715. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 0.000000039 0.000000120 2 9 -0.000001253 -0.000000341 0.000000557 3 9 -0.000000607 0.000000029 -0.000000232 4 8 -0.000000379 -0.000000037 -0.000000060 5 1 -0.000000270 -0.000000077 0.000000133 6 7 -0.000001123 0.000000048 -0.000000594 7 7 -0.000001013 0.000000105 -0.000000707 8 7 -0.000000774 0.000000043 -0.000000544 9 7 0.000000428 -0.000000088 -0.000000007 10 7 0.000001960 0.000000118 0.000000459 11 6 -0.000001249 0.000000018 -0.000000664 12 6 -0.000000771 -0.000000006 -0.000000653 13 6 -0.000000498 0.000000106 -0.000000439 14 6 -0.000000417 0.000000023 -0.000000063 15 6 -0.000000628 -0.000000206 0.000000055 16 6 -0.000000801 -0.000000123 0.000000248 17 6 -0.000001101 -0.000000332 0.000000385 18 6 -0.000001297 -0.000000483 0.000000227 19 6 -0.000001006 0.000000452 0.000000131 20 6 -0.000000699 -0.000000381 0.000000052 21 6 -0.000000149 -0.000000030 -0.000000020 22 6 0.000000211 0.000000134 -0.000000025 23 6 0.000000708 0.000000061 0.000000086 24 6 0.000000701 0.000000121 0.000000103 25 6 0.000000970 0.000000046 0.000000215 26 6 0.000001269 0.000000089 0.000000254 27 6 0.000001523 0.000000072 0.000000335 28 6 0.000001482 0.000000101 0.000000334 29 6 0.000001190 0.000000083 0.000000260 30 6 0.000000936 0.000000052 0.000000211 31 6 0.000001739 0.000000115 0.000000441 32 1 -0.000001488 0.000000020 -0.000000736 33 1 -0.000000619 0.000000084 -0.000000529 34 1 -0.000000773 -0.000000167 0.000000259 35 1 -0.000001369 -0.000000275 0.000000483 36 1 -0.000000149 -0.000000051 -0.000000143 37 1 0.000000879 0.000000077 0.000000196 38 1 0.000001295 0.000000103 0.000000290 39 1 0.000001748 0.000000112 0.000000403 40 1 0.000001153 0.000000069 0.000000274 41 1 0.000000696 0.000000041 0.000000167 42 1 -0.000000496 0.000000089 -0.000000612 43 1 -0.000000269 0.000000147 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000048 Search for a local minimum. Step number 49 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 49 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00324 0.00396 0.00572 0.00891 Eigenvalues --- 0.01183 0.01511 0.01529 0.01700 0.01784 Eigenvalues --- 0.01800 0.01831 0.01897 0.02027 0.02058 Eigenvalues --- 0.02064 0.02094 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02248 Eigenvalues --- 0.02303 0.02379 0.02418 0.02470 0.02510 Eigenvalues --- 0.02536 0.03906 0.04645 0.04754 0.05451 Eigenvalues --- 0.05618 0.06298 0.06573 0.07211 0.07424 Eigenvalues --- 0.07712 0.08382 0.09402 0.12136 0.12670 Eigenvalues --- 0.15059 0.15730 0.15804 0.15898 0.15958 Eigenvalues --- 0.15988 0.16004 0.16006 0.16029 0.16088 Eigenvalues --- 0.16245 0.16521 0.18642 0.20854 0.22034 Eigenvalues --- 0.22638 0.22937 0.23166 0.23571 0.23753 Eigenvalues --- 0.23886 0.24237 0.24370 0.24739 0.24959 Eigenvalues --- 0.25077 0.25139 0.25430 0.25810 0.26130 Eigenvalues --- 0.27317 0.28507 0.31881 0.33249 0.34212 Eigenvalues --- 0.34405 0.34692 0.34966 0.35204 0.35318 Eigenvalues --- 0.35353 0.35372 0.35446 0.35547 0.35781 Eigenvalues --- 0.35823 0.35942 0.36373 0.36755 0.39757 Eigenvalues --- 0.40139 0.40852 0.41331 0.41782 0.42395 Eigenvalues --- 0.42996 0.43576 0.44508 0.45486 0.45604 Eigenvalues --- 0.46431 0.46496 0.46650 0.46893 0.48722 Eigenvalues --- 0.49083 0.50372 0.51502 0.51847 0.52184 Eigenvalues --- 0.53484 0.54205 0.54384 0.55569 0.56792 Eigenvalues --- 0.59832 0.65996 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.85684385D-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= 4.73525528D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002974 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90485 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 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0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88547 0.00000 0.00000 0.00001 0.00001 -2.88546 D6 -0.78543 0.00000 0.00000 0.00001 0.00001 -0.78542 D7 1.28887 -0.00000 0.00000 0.00001 0.00001 1.28888 D8 0.00239 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0.00000 1.01548 D45 0.10746 -0.00000 0.00000 -0.00001 -0.00001 0.10745 D46 -3.02628 0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94154 -0.00000 0.00000 -0.00001 -0.00001 -1.94156 D48 1.20790 -0.00000 0.00000 -0.00001 -0.00001 1.20790 D49 2.24219 -0.00000 0.00000 -0.00001 -0.00001 2.24218 D50 -0.89154 -0.00000 0.00000 -0.00001 -0.00001 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10956 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03882 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04081 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 0.00001 0.00001 0.07933 D72 -3.11993 0.00000 0.00000 0.00001 0.00001 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00264 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08236 -0.00000 0.00000 -0.00004 -0.00004 -3.08240 D80 0.05936 -0.00000 0.00000 -0.00004 -0.00004 0.05933 D81 0.07017 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-0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.883721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190082 5.349958 7.722739 2 9 0 -0.346570 7.424123 1.450555 3 9 0 2.945777 10.164498 4.810110 4 8 0 2.716810 5.927494 5.037835 5 1 0 1.769458 5.740041 4.989396 6 7 0 5.184288 6.078384 1.635290 7 7 0 4.918868 8.143406 2.522913 8 7 0 4.749767 7.192668 3.469661 9 7 0 1.877539 7.722022 8.748461 10 7 0 -0.094227 9.155845 15.951766 11 6 0 5.177045 7.424503 1.445416 12 6 0 4.907401 5.971743 2.921927 13 6 0 4.409617 7.546444 4.825092 14 6 0 2.907869 7.320050 5.132566 15 6 0 2.009288 8.103229 4.116314 16 6 0 1.192926 7.401868 3.223034 17 6 0 0.433626 8.113241 2.305098 18 6 0 0.410121 9.510207 2.292666 19 6 0 1.248927 10.190771 3.153998 20 6 0 2.043159 9.495834 4.024223 21 6 0 2.555607 7.840712 6.469947 22 6 0 2.199212 7.118595 7.594462 23 6 0 1.758212 5.498297 9.347336 24 6 0 1.637117 6.842513 9.730233 25 6 0 1.268096 7.316333 11.073658 26 6 0 1.078293 6.427244 12.140654 27 6 0 0.727803 6.896011 13.397100 28 6 0 0.562304 8.272385 13.604353 29 6 0 0.751946 9.170816 12.544488 30 6 0 1.101811 8.691519 11.292748 31 6 0 0.200307 8.759816 14.899011 32 1 0 5.373544 7.889664 0.488786 33 1 0 4.812876 5.059328 3.492468 34 1 0 1.173326 6.319309 3.182831 35 1 0 -0.308289 10.011703 1.644789 36 1 0 2.567379 8.918199 6.597741 37 1 0 1.603941 4.615616 9.953052 38 1 0 1.206806 5.359114 12.003168 39 1 0 0.583120 6.203138 14.218649 40 1 0 0.623815 10.235384 12.707509 41 1 0 1.249815 9.378445 10.467180 42 1 0 4.665290 8.594505 4.965613 43 1 0 4.990897 6.931026 5.516168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076515 0.000000 3 F 5.677524 5.443878 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792894 4.453886 4.581669 0.966934 0.000000 6 N 6.822970 5.695219 5.637974 4.205773 4.798496 7 N 6.502908 5.421453 3.634442 4.010506 4.666742 8 N 5.294926 5.486621 3.725985 2.862297 3.647185 9 N 2.603167 7.635105 4.755778 4.206358 4.250941 10 N 9.349852 14.606425 11.592908 11.723398 11.632480 11 C 7.254686 5.523617 4.879272 4.604266 5.197004 12 C 5.551418 5.646109 4.999240 3.045934 3.764943 13 C 4.259958 5.832990 2.999543 2.351989 3.203206 14 C 3.332488 4.915222 2.862918 1.408790 1.952666 15 C 4.540869 3.621812 2.367952 2.466498 2.530701 16 C 5.044998 2.347812 3.636403 2.790968 2.492808 17 C 6.330222 1.346786 4.098005 4.178310 3.823870 18 C 7.068354 2.373495 3.632516 5.068787 4.830559 19 C 6.722547 3.619623 2.371223 4.886620 4.842379 20 C 5.557778 4.077567 1.370931 3.770181 3.887474 21 C 2.811930 5.812957 2.882235 2.395273 2.687541 22 C 1.773307 6.657473 4.193745 2.867572 2.978501 23 C 1.687551 8.396312 6.615903 4.435642 4.364654 24 C 2.561937 8.533836 6.079127 4.901183 4.869137 25 C 3.993163 9.758221 7.082280 6.360723 6.305101 26 C 4.681302 10.830615 8.437502 7.306471 7.217371 27 C 6.060273 12.006378 9.451921 8.647051 8.550486 28 C 6.766360 12.217217 9.305898 9.139236 9.060213 29 C 6.317947 11.284194 8.100673 8.410093 8.359723 30 C 5.009524 10.028602 6.898875 7.026520 6.992083 31 C 8.190556 13.525684 10.549723 10.563977 10.477678 32 H 8.301483 5.819057 5.453693 5.621583 6.153519 33 H 4.985851 6.031711 5.593299 2.745061 3.459271 34 H 4.752284 2.555675 4.535979 2.444771 1.988618 35 H 8.056998 2.595142 4.542197 6.111036 5.809521 36 H 3.760361 6.100564 2.211803 3.376381 3.650224 37 H 2.420147 9.164314 7.683780 5.207577 5.092112 38 H 4.391923 10.864385 8.823595 7.149757 7.046607 39 H 6.745894 12.859990 10.478317 9.429525 9.316703 40 H 7.153217 11.643189 8.231977 9.042258 9.004992 41 H 4.964350 9.363084 5.957903 6.598403 6.596524 42 H 4.924985 6.232508 2.333621 3.303745 4.066247 43 H 3.900423 6.727622 3.890550 2.531274 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032879 0.000000 10 N 15.565828 14.369769 13.532232 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531196 12 C 1.320407 2.208045 1.347412 6.796473 14.315429 13 C 3.595852 2.432227 1.441545 4.672801 12.111055 14 C 4.353706 3.395927 2.484767 3.781251 11.377074 15 C 4.509556 3.317558 2.959309 4.649673 12.066927 16 C 4.494832 3.862990 3.571514 5.576875 12.913319 17 C 5.211341 4.490629 4.564290 6.614746 13.696613 18 C 5.916267 4.716986 5.058541 6.857712 13.673001 19 C 5.891117 4.249522 4.619973 6.147185 12.909609 20 C 5.220408 3.514640 3.596921 5.048986 12.122306 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850237 1.341384 8.902516 23 C 8.458732 7.972396 6.809358 2.306046 7.773525 24 C 8.870987 8.025439 7.000425 1.339857 6.859777 25 C 10.293293 9.334207 8.364096 2.437734 5.388475 26 C 11.284661 10.497436 9.447312 3.717824 4.831630 27 C 12.604323 11.720451 10.715328 4.859428 3.508404 28 C 13.016714 11.907754 11.018739 5.060873 2.592660 29 C 12.174539 10.901870 10.111782 4.216134 3.510809 30 C 10.805628 9.580206 8.760983 2.831091 4.832448 31 C 14.420695 13.259433 12.400950 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450030 33 H 2.150705 3.234626 2.134394 6.582674 14.003401 34 H 4.305896 4.218045 3.692690 5.782712 13.141474 35 H 6.755701 5.620036 6.071331 7.777059 14.334152 36 H 6.287979 4.768021 4.186306 2.555839 9.728227 37 H 9.172990 8.867976 7.653220 3.343001 7.712459 38 H 11.127920 10.554947 9.419938 4.077541 5.630212 39 H 13.398777 12.623533 11.570689 5.822842 3.490125 40 H 12.675670 11.249438 10.565010 4.854160 3.493737 41 H 10.216299 8.837344 8.123580 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779405 11.985977 43 H 3.978142 3.230267 2.077207 4.557016 11.819900 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198696 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991648 3.596470 2.567885 1.398679 17 C 4.869645 4.998116 4.741322 3.840001 2.400690 18 C 5.271769 5.756928 5.124989 4.370419 2.804035 19 C 5.099176 5.589140 4.446907 3.861070 2.421163 20 C 4.556523 4.673131 3.168854 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521063 3.569083 2.569769 3.619819 23 C 8.822643 7.171291 5.628103 4.733369 5.849128 24 C 9.028178 7.603027 5.678264 4.793891 5.765761 25 C 10.392046 9.027912 6.997620 6.163233 7.040824 26 C 11.497061 9.992721 8.115896 7.297790 8.250195 27 C 12.763926 11.316032 9.351906 8.557746 9.446300 28 C 13.032823 11.759551 9.612712 8.841934 9.599233 29 C 12.075617 10.958812 8.695184 7.937880 8.588060 30 C 10.732325 9.589074 7.354138 6.564344 7.257466 31 C 14.406602 13.167408 10.985190 10.236565 10.953085 32 H 1.081724 3.133031 4.455391 5.288545 4.952048 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502203 3.759280 3.830987 2.794922 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965563 5.260125 2.901351 2.194710 2.670791 37 H 9.645558 7.885978 6.538925 5.679021 6.811407 38 H 11.467116 9.825409 8.158871 7.344662 8.389077 39 H 13.629063 12.098301 10.231591 9.445044 10.377932 40 H 12.468668 11.501537 9.148508 8.431835 8.959590 41 H 10.031613 9.050657 6.721141 5.953507 6.522000 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790319 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367857 0.000000 21 C 3.548510 4.682205 4.983974 4.269158 2.997265 22 C 4.494690 5.664273 6.085203 5.482611 4.292112 23 C 6.438183 7.627947 8.226855 7.786920 6.663110 24 C 6.546283 7.628615 7.996219 7.389749 6.305833 25 C 7.851449 8.844153 9.091481 8.425187 7.419264 26 C 8.971453 9.999817 10.340889 9.744395 8.730616 27 C 10.197247 11.162468 11.412423 10.772565 9.815298 28 C 10.436822 11.301108 11.380230 10.647139 9.770806 29 C 9.498060 10.298782 10.263133 9.458785 8.623676 30 C 8.172624 9.030987 9.063673 8.276995 7.373230 31 C 11.796514 12.612658 12.630402 11.878240 11.054358 32 H 5.019126 5.267994 5.524102 5.423182 5.115717 33 H 4.320199 5.469375 6.374487 6.256836 5.257060 34 H 1.083483 2.129734 3.399516 3.872308 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860827 4.851588 3.900913 2.689138 37 H 7.295565 8.490832 9.168628 8.799746 7.691583 38 H 9.014642 10.111161 10.590568 10.082385 9.026378 39 H 11.077561 12.066629 12.377225 11.780111 10.812025 40 H 9.915037 10.618371 10.442246 9.574045 8.829549 41 H 7.509177 8.299789 8.218585 7.358160 6.492678 42 H 4.064022 5.021647 5.107800 4.183485 2.928170 43 H 4.461473 5.698888 6.166575 5.496192 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531216 2.225688 1.402923 0.000000 25 C 4.809034 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406352 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611917 7.820586 9.862209 10.023061 11.367626 33 H 4.657976 5.281872 6.618394 7.223220 8.667986 34 H 3.876919 4.599325 6.246381 6.584628 7.954130 35 H 6.016416 7.075044 9.163542 8.899595 9.932451 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212417 4.849467 2.716038 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917569 4.626287 3.406673 41 H 4.477453 3.776345 4.070390 2.669091 2.149524 42 H 2.698515 3.894957 6.102220 5.911083 7.105129 43 H 2.769091 3.485397 5.213522 5.386466 6.700255 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504154 13.754811 13.975429 12.974609 11.645440 33 H 9.518898 10.870279 11.429843 10.739393 9.370655 34 H 8.958977 10.240233 10.620545 9.795371 8.450045 35 H 11.177394 12.202371 12.116696 10.983380 9.839430 36 H 6.256685 7.328340 7.316421 6.222814 4.923653 37 H 2.888581 4.222474 5.271524 5.309547 4.319711 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309318 9.459316 9.569016 8.549020 7.262260 43 H 7.710129 8.960151 9.318285 8.507800 7.182841 31 32 33 34 35 31 C 0.000000 32 H 15.335388 0.000000 33 H 12.848293 4.165003 0.000000 34 H 12.007153 5.231225 3.863903 0.000000 35 H 13.322924 6.174352 7.359773 4.265505 0.000000 36 H 8.633608 6.800866 5.438369 4.512120 5.830691 37 H 6.603566 10.700543 7.227260 6.994562 10.089679 38 H 4.578616 12.503854 9.248006 8.872510 11.455921 39 H 2.673208 14.639046 11.586634 11.052200 13.168209 40 H 2.675695 13.317639 11.369115 10.312958 11.104172 41 H 4.596226 10.899081 8.944092 7.901007 8.981275 42 H 10.892005 4.586983 3.832677 4.533061 6.145959 43 H 10.692613 5.132248 2.762300 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540626 0.000000 38 H 6.613387 2.216637 0.000000 39 H 8.329890 4.664506 2.451473 0.000000 40 H 6.545356 6.334783 4.961248 4.306299 0.000000 41 H 4.113436 4.803569 4.303037 4.959897 2.478970 42 H 2.677657 7.076578 8.482690 10.392372 8.886110 43 H 3.315434 6.043057 7.672771 9.782203 9.039114 41 42 43 41 H 0.000000 42 H 6.522826 0.000000 43 H 6.670688 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149108 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4711014176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000039 -0.000022 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2725 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 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 0.000000308 -0.000000065 0.000000152 2 9 -0.000001185 -0.000000284 0.000000608 3 9 -0.000000730 -0.000000090 -0.000000316 4 8 -0.000000203 -0.000000080 -0.000000136 5 1 -0.000000403 -0.000000065 0.000000167 6 7 -0.000001045 -0.000000092 -0.000000752 7 7 -0.000001096 -0.000000160 -0.000000536 8 7 -0.000000707 0.000000065 -0.000000628 9 7 0.000000396 0.000000048 0.000000203 10 7 0.000001951 0.000000140 0.000000520 11 6 -0.000001219 0.000000250 -0.000000722 12 6 -0.000000912 0.000000233 -0.000000385 13 6 -0.000000434 0.000000010 -0.000000656 14 6 -0.000000287 0.000000078 -0.000000255 15 6 -0.000000602 -0.000000070 0.000000159 16 6 -0.000000923 -0.000000220 0.000000126 17 6 -0.000001158 -0.000000180 0.000000266 18 6 -0.000001089 -0.000000166 0.000000433 19 6 -0.000001031 -0.000000492 0.000000161 20 6 -0.000000750 0.000000215 -0.000000066 21 6 -0.000000120 -0.000000012 -0.000000234 22 6 0.000000114 -0.000000006 0.000000172 23 6 0.000000668 0.000000141 0.000000137 24 6 0.000000665 -0.000000075 0.000000148 25 6 0.000000983 0.000000066 0.000000152 26 6 0.000001278 0.000000087 0.000000249 27 6 0.000001511 0.000000214 0.000000401 28 6 0.000001471 0.000000090 0.000000407 29 6 0.000001152 0.000000040 0.000000353 30 6 0.000000923 0.000000013 0.000000201 31 6 0.000001792 0.000000042 0.000000239 32 1 -0.000001461 0.000000007 -0.000000788 33 1 -0.000000621 0.000000046 -0.000000523 34 1 -0.000000768 -0.000000203 0.000000284 35 1 -0.000001344 -0.000000337 0.000000500 36 1 -0.000000157 0.000000129 -0.000000129 37 1 0.000000914 0.000000096 0.000000180 38 1 0.000001324 0.000000093 0.000000285 39 1 0.000001773 0.000000122 0.000000387 40 1 0.000001144 0.000000060 0.000000263 41 1 0.000000688 0.000000053 0.000000135 42 1 -0.000000509 0.000000119 -0.000000582 43 1 -0.000000300 0.000000141 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000055 Search for a local minimum. Step number 50 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 50 DE= 2.27D-12 DEPred=-3.88D-12 R=-5.85D-01 Trust test=-5.85D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00059 0.00301 0.00395 0.00578 0.00880 Eigenvalues --- 0.01198 0.01506 0.01530 0.01700 0.01785 Eigenvalues --- 0.01813 0.01868 0.01888 0.02026 0.02064 Eigenvalues --- 0.02065 0.02090 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02233 Eigenvalues --- 0.02296 0.02380 0.02417 0.02472 0.02510 Eigenvalues --- 0.02541 0.03900 0.04642 0.04752 0.05463 Eigenvalues --- 0.05617 0.06239 0.06584 0.07142 0.07408 Eigenvalues --- 0.07721 0.08381 0.09397 0.11932 0.12657 Eigenvalues --- 0.15041 0.15699 0.15829 0.15909 0.15963 Eigenvalues --- 0.15989 0.16004 0.16006 0.16030 0.16087 Eigenvalues --- 0.16239 0.16561 0.18695 0.20674 0.22037 Eigenvalues --- 0.22632 0.22963 0.23179 0.23544 0.23748 Eigenvalues --- 0.23911 0.24236 0.24371 0.24746 0.24965 Eigenvalues --- 0.25073 0.25140 0.25425 0.25809 0.26132 Eigenvalues --- 0.27292 0.28516 0.31869 0.33276 0.34304 Eigenvalues --- 0.34414 0.34686 0.34968 0.35207 0.35319 Eigenvalues --- 0.35357 0.35381 0.35445 0.35547 0.35787 Eigenvalues --- 0.35819 0.35949 0.36413 0.36775 0.39671 Eigenvalues --- 0.40157 0.40827 0.41130 0.41787 0.42388 Eigenvalues --- 0.42900 0.43561 0.44546 0.45487 0.45647 Eigenvalues --- 0.46424 0.46479 0.46680 0.46920 0.48770 Eigenvalues --- 0.49034 0.50431 0.51492 0.51797 0.52187 Eigenvalues --- 0.53332 0.54178 0.54407 0.55584 0.56834 Eigenvalues --- 0.59851 0.66121 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.97624130D-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: 0.21837 0.78163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002012 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 3.35106 0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90485 -0.00000 -0.00000 0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D79 -3.08240 0.00000 0.00003 0.00000 0.00003 -3.08236 D80 0.05933 0.00000 0.00003 0.00000 0.00003 0.05936 D81 0.07013 0.00000 0.00003 0.00000 0.00003 0.07017 D82 -3.07133 0.00000 0.00003 0.00000 0.00003 -3.07130 D83 -3.13894 -0.00000 -0.00000 0.00000 -0.00000 -3.13894 D84 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 -0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.011687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349958 7.722737 2 9 0 -0.346565 7.424139 1.450546 3 9 0 2.945784 10.164498 4.810112 4 8 0 2.716800 5.927495 5.037833 5 1 0 1.769447 5.740046 4.989394 6 7 0 5.184288 6.078374 1.635294 7 7 0 4.918872 8.143397 2.522917 8 7 0 4.749766 7.192660 3.469665 9 7 0 1.877535 7.722023 8.748460 10 7 0 -0.094220 9.155841 15.951770 11 6 0 5.177050 7.424494 1.445420 12 6 0 4.907397 5.971735 2.921931 13 6 0 4.409614 7.546438 4.825095 14 6 0 2.907864 7.320050 5.132565 15 6 0 2.009289 8.103233 4.116311 16 6 0 1.192926 7.401876 3.223029 17 6 0 0.433631 8.113253 2.305092 18 6 0 0.410132 9.510219 2.292661 19 6 0 1.248938 10.190779 3.153996 20 6 0 2.043165 9.495838 4.024222 21 6 0 2.555602 7.840712 6.469946 22 6 0 2.199205 7.118596 7.594461 23 6 0 1.758204 5.498297 9.347334 24 6 0 1.637113 6.842513 9.730232 25 6 0 1.268094 7.316333 11.073658 26 6 0 1.078328 6.427246 12.140662 27 6 0 0.727840 6.896012 13.397109 28 6 0 0.562307 8.272383 13.604355 29 6 0 0.751913 9.170813 12.544482 30 6 0 1.101777 8.691516 11.292741 31 6 0 0.200313 8.759813 14.899014 32 1 0 5.373553 7.889653 0.488791 33 1 0 4.812867 5.059321 3.492472 34 1 0 1.173322 6.319317 3.182825 35 1 0 -0.308276 10.011719 1.644783 36 1 0 2.567376 8.918199 6.597740 37 1 0 1.603929 4.615617 9.953050 38 1 0 1.206871 5.359119 12.003182 39 1 0 0.583186 6.203141 14.218664 40 1 0 0.623756 10.235378 12.707497 41 1 0 1.249754 9.378441 10.467167 42 1 0 4.665291 8.594497 4.965617 43 1 0 4.990890 6.931017 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076519 0.000000 3 F 5.677524 5.443878 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792894 4.453888 4.581669 0.966934 0.000000 6 N 6.822967 5.695221 5.637976 4.205773 4.798498 7 N 6.502906 5.421451 3.634444 4.010504 4.666742 8 N 5.294923 5.486621 3.725986 2.862297 3.647186 9 N 2.603167 7.635110 4.755778 4.206359 4.250941 10 N 9.349851 14.606436 11.592910 11.723399 11.632480 11 C 7.254684 5.523617 4.879274 4.604265 5.197006 12 C 5.551415 5.646111 4.999242 3.045934 3.764945 13 C 4.259956 5.832990 2.999544 2.351989 3.203206 14 C 3.332488 4.915222 2.862918 1.408790 1.952666 15 C 4.540871 3.621812 2.367952 2.466497 2.530702 16 C 5.045001 2.347813 3.636402 2.790968 2.492810 17 C 6.330226 1.346786 4.098005 4.178310 3.823872 18 C 7.068358 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619623 2.371223 4.886620 4.842380 20 C 5.557780 4.077567 1.370931 3.770181 3.887474 21 C 2.811930 5.812957 2.882234 2.395273 2.687540 22 C 1.773307 6.657476 4.193745 2.867573 2.978501 23 C 1.687551 8.396319 6.615902 4.435642 4.364655 24 C 2.561937 8.533842 6.079127 4.901183 4.869137 25 C 3.993162 9.758229 7.082281 6.360724 6.305102 26 C 4.681301 10.830637 8.437500 7.306471 7.217376 27 C 6.060273 12.006400 9.451921 8.647051 8.550490 28 C 6.766359 12.217227 9.305900 9.139236 9.060214 29 C 6.317947 11.284190 8.100677 8.410094 8.359718 30 C 5.009523 10.028596 6.898878 7.026521 6.992077 31 C 8.190555 13.525694 10.549725 10.563978 10.477678 32 H 8.301481 5.819057 5.453695 5.621582 6.153521 33 H 4.985847 6.031713 5.593301 2.745062 3.459273 34 H 4.752287 2.555676 4.535978 2.444770 1.988620 35 H 8.057001 2.595142 4.542197 6.111035 5.809522 36 H 3.760361 6.100564 2.211803 3.376381 3.650223 37 H 2.420148 9.164321 7.683780 5.207578 5.092113 38 H 4.391922 10.864418 8.823591 7.149757 7.046617 39 H 6.745893 12.860020 10.478315 9.429526 9.316711 40 H 7.153216 11.643175 8.231983 9.042259 9.004984 41 H 4.964349 9.363065 5.957909 6.598403 6.596514 42 H 4.924983 6.232508 2.333621 3.303745 4.066247 43 H 3.900418 6.727622 3.890550 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941519 6.032878 0.000000 10 N 15.565825 14.369768 13.532229 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531195 12 C 1.320407 2.208045 1.347412 6.796471 14.315426 13 C 3.595852 2.432227 1.441545 4.672799 12.111053 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509559 3.317559 2.959309 4.649675 12.066930 16 C 4.494834 3.862989 3.571514 5.576878 12.913325 17 C 5.211344 4.490628 4.564290 6.614750 13.696622 18 C 5.916270 4.716986 5.058542 6.857715 13.673010 19 C 5.891121 4.249523 4.619974 6.147188 12.909616 20 C 5.220411 3.514641 3.596923 5.048988 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902516 23 C 8.458729 7.972393 6.809354 2.306046 7.773524 24 C 8.870985 8.025437 7.000422 1.339857 6.859776 25 C 10.293290 9.334205 8.364093 2.437734 5.388475 26 C 11.284652 10.497427 9.447301 3.717824 4.831630 27 C 12.604315 11.720443 10.715318 4.859427 3.508404 28 C 13.016712 11.907752 11.018737 5.060873 2.592660 29 C 12.174543 10.901876 10.111786 4.216135 3.510809 30 C 10.805632 9.580212 8.760988 2.831092 4.832448 31 C 14.420693 13.259433 12.400948 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450030 33 H 2.150705 3.234626 2.134394 6.582672 14.003396 34 H 4.305898 4.218044 3.692690 5.782715 13.141479 35 H 6.755704 5.620037 6.071332 7.777062 14.334163 36 H 6.287981 4.768022 4.186307 2.555839 9.728229 37 H 9.172987 8.867974 7.653216 3.343001 7.712457 38 H 11.127905 10.554932 9.419920 4.077539 5.630212 39 H 13.398765 12.623521 11.570676 5.822841 3.490125 40 H 12.675678 11.249448 10.565020 4.854162 3.493737 41 H 10.216309 8.837357 8.123593 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779404 11.985975 43 H 3.978141 3.230268 2.077207 4.557012 11.819894 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198697 3.790628 2.563973 1.566392 0.000000 16 C 4.362757 3.991649 3.596470 2.567885 1.398679 17 C 4.869646 4.998118 4.741322 3.840001 2.400691 18 C 5.271771 5.756930 5.124989 4.370419 2.804035 19 C 5.099179 5.589142 4.446907 3.861069 2.421163 20 C 4.556525 4.673134 3.168855 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430426 22 C 6.838993 5.521062 3.569082 2.569769 3.619820 23 C 8.822640 7.171288 5.628100 4.733369 5.849131 24 C 9.028176 7.603024 5.678261 4.793891 5.765764 25 C 10.392045 9.027908 6.997617 6.163233 7.040827 26 C 11.497052 9.992710 8.115884 7.297789 8.250201 27 C 12.763919 11.316022 9.351896 8.557746 9.446306 28 C 13.032822 11.759548 9.612709 8.841934 9.599236 29 C 12.075621 10.958815 8.695189 7.937881 8.588060 30 C 10.732330 9.589078 7.354144 6.564346 7.257465 31 C 14.406601 13.167404 10.985187 10.236566 10.953089 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185049 34 H 4.502203 3.759282 3.830987 2.794922 2.180044 35 H 6.068136 6.719808 6.200845 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670790 37 H 9.645555 7.885974 6.538922 5.679021 6.811409 38 H 11.467102 9.825391 8.158852 7.344658 8.389086 39 H 13.629052 12.098287 10.231576 9.445042 10.377941 40 H 12.468678 11.501545 9.148518 8.431838 8.959588 41 H 10.031624 9.050668 6.721155 5.953510 6.521994 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790319 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380190 1.367857 0.000000 21 C 3.548511 4.682205 4.983975 4.269158 2.997265 22 C 4.494692 5.664276 6.085205 5.482613 4.292113 23 C 6.438188 7.627953 8.226860 7.786923 6.663112 24 C 6.546287 7.628621 7.996224 7.389753 6.305836 25 C 7.851454 8.844160 9.091487 8.425192 7.419267 26 C 8.971466 9.999835 10.340906 9.744407 8.730622 27 C 10.197260 11.162486 11.412440 10.772577 9.815304 28 C 10.436828 11.301116 11.380238 10.647146 9.770810 29 C 9.498058 10.298779 10.263130 9.458784 8.623677 30 C 8.172620 9.030982 9.063668 8.276993 7.373230 31 C 11.796520 12.612666 12.630410 11.878246 11.054363 32 H 5.019126 5.267995 5.524104 5.423185 5.115719 33 H 4.320202 5.469378 6.374490 6.256838 5.257062 34 H 1.083483 2.129734 3.399516 3.872308 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860827 4.851587 3.900912 2.689138 37 H 7.295570 8.490837 9.168633 8.799749 7.691585 38 H 9.014662 10.111187 10.590592 10.082401 9.026386 39 H 11.077578 12.066653 12.377248 11.780126 10.812033 40 H 9.915030 10.618361 10.442236 9.574039 8.829548 41 H 7.509165 8.299773 8.218569 7.358150 6.492675 42 H 4.064022 5.021646 5.107799 4.183485 2.928171 43 H 4.461473 5.698888 6.166575 5.496192 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531216 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021234 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657976 5.281871 6.618390 7.223216 8.667982 34 H 3.876919 4.599327 6.246385 6.584632 7.954135 35 H 6.016416 7.075047 9.163548 8.899600 9.932458 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698516 3.894956 6.102217 5.911080 7.105126 43 H 2.769090 3.485395 5.213516 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504147 13.754805 13.975428 12.974614 11.645445 33 H 9.518886 10.870268 11.429838 10.739395 9.370658 34 H 8.958990 10.240246 10.620550 9.795368 8.450040 35 H 11.177414 12.202391 12.116706 10.983377 9.839424 36 H 6.256684 7.328339 7.316422 6.222817 4.923657 37 H 2.888581 4.222473 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309305 9.459304 9.569014 8.549027 7.262268 43 H 7.710110 8.960134 9.318279 8.507806 7.182849 31 32 33 34 35 31 C 0.000000 32 H 15.335388 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007158 5.231225 3.863905 0.000000 35 H 13.322934 6.174354 7.359776 4.265505 0.000000 36 H 8.633610 6.800867 5.438370 4.512119 5.830690 37 H 6.603564 10.700541 7.227256 6.994566 10.089685 38 H 4.578616 12.503841 9.247987 8.872530 11.455950 39 H 2.673208 14.639036 11.586619 11.052217 13.168237 40 H 2.675695 13.317649 11.369121 10.312949 11.104159 41 H 4.596226 10.899092 8.944101 7.900994 8.981256 42 H 10.892003 4.586983 3.832677 4.533060 6.145959 43 H 10.692607 5.132249 2.762300 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540626 0.000000 38 H 6.613382 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113443 4.803566 4.303037 4.959897 2.478970 42 H 2.677658 7.076575 8.482669 10.392356 8.886124 43 H 3.315434 6.043051 7.672742 9.782180 9.039127 41 42 43 41 H 0.000000 42 H 6.522845 0.000000 43 H 6.670707 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149108 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709685142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000029 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3007 2923. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000000012 -0.000000024 2 9 -0.000001205 -0.000000277 0.000000616 3 9 -0.000000658 -0.000000016 -0.000000275 4 8 -0.000000266 -0.000000038 -0.000000084 5 1 -0.000000361 -0.000000082 0.000000149 6 7 -0.000001113 0.000000089 -0.000000630 7 7 -0.000001035 0.000000054 -0.000000669 8 7 -0.000000750 0.000000080 -0.000000519 9 7 0.000000410 0.000000152 0.000000080 10 7 0.000001960 0.000000121 0.000000468 11 6 -0.000001227 -0.000000021 -0.000000683 12 6 -0.000000802 0.000000045 -0.000000648 13 6 -0.000000476 0.000000066 -0.000000546 14 6 -0.000000386 0.000000045 -0.000000256 15 6 -0.000000761 -0.000000057 -0.000000079 16 6 -0.000000838 -0.000000136 0.000000233 17 6 -0.000001029 -0.000000169 0.000000404 18 6 -0.000001075 -0.000000102 0.000000447 19 6 -0.000001081 -0.000000660 0.000000080 20 6 -0.000000833 0.000000079 -0.000000068 21 6 -0.000000070 0.000000035 -0.000000200 22 6 0.000000154 -0.000000035 0.000000046 23 6 0.000000665 0.000000008 0.000000230 24 6 0.000000669 -0.000000010 0.000000208 25 6 0.000000960 0.000000082 0.000000222 26 6 0.000001249 0.000000076 0.000000322 27 6 0.000001511 0.000000118 0.000000345 28 6 0.000001477 0.000000097 0.000000373 29 6 0.000001189 0.000000058 0.000000293 30 6 0.000000930 0.000000083 0.000000212 31 6 0.000001755 0.000000098 0.000000386 32 1 -0.000001482 0.000000015 -0.000000727 33 1 -0.000000617 0.000000056 -0.000000516 34 1 -0.000000761 -0.000000162 0.000000260 35 1 -0.000001326 -0.000000333 0.000000518 36 1 -0.000000157 0.000000076 -0.000000111 37 1 0.000000883 0.000000014 0.000000244 38 1 0.000001303 0.000000069 0.000000274 39 1 0.000001749 0.000000112 0.000000396 40 1 0.000001161 0.000000078 0.000000274 41 1 0.000000709 0.000000052 0.000000144 42 1 -0.000000510 0.000000125 -0.000000590 43 1 -0.000000266 0.000000124 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000044 Search for a local minimum. Step number 51 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 51 DE= -3.00D-11 DEPred=-1.01D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00309 0.00398 0.00620 0.00892 Eigenvalues --- 0.01194 0.01509 0.01531 0.01702 0.01786 Eigenvalues --- 0.01811 0.01831 0.01896 0.02026 0.02063 Eigenvalues --- 0.02064 0.02107 0.02127 0.02132 0.02167 Eigenvalues --- 0.02170 0.02177 0.02201 0.02208 0.02235 Eigenvalues --- 0.02299 0.02381 0.02422 0.02473 0.02511 Eigenvalues --- 0.02535 0.03897 0.04648 0.04755 0.05467 Eigenvalues --- 0.05632 0.06279 0.06589 0.07210 0.07430 Eigenvalues --- 0.07715 0.08381 0.09408 0.11969 0.12652 Eigenvalues --- 0.15088 0.15728 0.15856 0.15908 0.15960 Eigenvalues --- 0.15990 0.16004 0.16006 0.16031 0.16093 Eigenvalues --- 0.16227 0.16536 0.18768 0.20822 0.22037 Eigenvalues --- 0.22635 0.22947 0.23160 0.23560 0.23755 Eigenvalues --- 0.23921 0.24276 0.24376 0.24769 0.24955 Eigenvalues --- 0.25073 0.25152 0.25431 0.25807 0.26148 Eigenvalues --- 0.27316 0.28524 0.31852 0.33293 0.34267 Eigenvalues --- 0.34408 0.34681 0.34968 0.35206 0.35314 Eigenvalues --- 0.35355 0.35374 0.35445 0.35548 0.35787 Eigenvalues --- 0.35819 0.35945 0.36424 0.36783 0.39688 Eigenvalues --- 0.40216 0.40636 0.41176 0.41740 0.42392 Eigenvalues --- 0.43078 0.43616 0.44567 0.45487 0.45701 Eigenvalues --- 0.46369 0.46474 0.46708 0.46883 0.48707 Eigenvalues --- 0.49138 0.50394 0.51481 0.51887 0.52157 Eigenvalues --- 0.53360 0.54220 0.54351 0.55632 0.56910 Eigenvalues --- 0.59839 0.66265 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.48395779D-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: 0.66953 0.33047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 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 3.35106 0.00000 -0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 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0.07240 D59 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 -0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 -0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 -0.00000 -0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D79 -3.08236 -0.00000 -0.00001 0.00000 -0.00001 -3.08237 D80 0.05936 -0.00000 -0.00001 -0.00000 -0.00001 0.05935 D81 0.07017 -0.00000 -0.00001 -0.00000 -0.00001 0.07015 D82 -3.07130 -0.00000 -0.00001 -0.00000 -0.00001 -3.07131 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 -0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.286767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349958 7.722738 2 9 0 -0.346556 7.424133 1.450533 3 9 0 2.945773 10.164500 4.810112 4 8 0 2.716797 5.927496 5.037832 5 1 0 1.769444 5.740045 4.989394 6 7 0 5.184292 6.078377 1.635300 7 7 0 4.918874 8.143400 2.522921 8 7 0 4.749765 7.192663 3.469669 9 7 0 1.877529 7.722022 8.748460 10 7 0 -0.094209 9.155842 15.951774 11 6 0 5.177055 7.424496 1.445425 12 6 0 4.907398 5.971738 2.921935 13 6 0 4.409609 7.546441 4.825097 14 6 0 2.907859 7.320051 5.132564 15 6 0 2.009285 8.103233 4.116308 16 6 0 1.192927 7.401874 3.223023 17 6 0 0.433634 8.113250 2.305082 18 6 0 0.410133 9.510215 2.292650 19 6 0 1.248934 10.190776 3.153989 20 6 0 2.043159 9.495838 4.024218 21 6 0 2.555593 7.840712 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758205 5.498296 9.347335 24 6 0 1.637111 6.842512 9.730233 25 6 0 1.268094 7.316332 11.073659 26 6 0 1.078320 6.427244 12.140662 27 6 0 0.727835 6.896011 13.397110 28 6 0 0.562312 8.272383 13.604357 29 6 0 0.751926 9.170813 12.544486 30 6 0 1.101787 8.691516 11.292745 31 6 0 0.200321 8.759813 14.899017 32 1 0 5.373560 7.889656 0.488796 33 1 0 4.812866 5.059323 3.492476 34 1 0 1.173326 6.319315 3.182819 35 1 0 -0.308273 10.011714 1.644769 36 1 0 2.567365 8.918200 6.597739 37 1 0 1.603935 4.615616 9.953052 38 1 0 1.206854 5.359116 12.003179 39 1 0 0.583174 6.203139 14.218663 40 1 0 0.623777 10.235379 12.707503 41 1 0 1.249770 9.378441 10.467172 42 1 0 4.665284 8.594501 4.965620 43 1 0 4.990884 6.931021 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822966 5.695216 5.637978 4.205773 4.798501 7 N 6.502905 5.421449 3.634448 4.010505 4.666745 8 N 5.294921 5.486618 3.725988 2.862297 3.647187 9 N 2.603167 7.635118 4.755779 4.206359 4.250940 10 N 9.349852 14.606453 11.592908 11.723400 11.632482 11 C 7.254683 5.523613 4.879278 4.604266 5.197009 12 C 5.551412 5.646106 4.999244 3.045933 3.764946 13 C 4.259954 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045007 2.347813 3.636403 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823875 18 C 7.068364 2.373495 3.632516 5.068787 4.830563 19 C 6.722553 3.619622 2.371223 4.886619 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657482 4.193746 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435643 4.364656 24 C 2.561937 8.533853 6.079128 4.901184 4.869137 25 C 3.993163 9.758242 7.082281 6.360725 6.305102 26 C 4.681302 10.830647 8.437501 7.306473 7.217376 27 C 6.060273 12.006412 9.451921 8.647053 8.550490 28 C 6.766359 12.217243 9.305899 9.139237 9.060215 29 C 6.317947 11.284208 8.100675 8.410094 8.359721 30 C 5.009523 10.028613 6.898877 7.026521 6.992079 31 C 8.190556 13.525710 10.549724 10.563979 10.477680 32 H 8.301481 5.819054 5.453699 5.621583 6.153525 33 H 4.985844 6.031708 5.593302 2.745060 3.459272 34 H 4.752293 2.555676 4.535978 2.444770 1.988624 35 H 8.057008 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207579 5.092115 38 H 4.391922 10.864425 8.823592 7.149759 7.046616 39 H 6.745894 12.860030 10.478316 9.429528 9.316711 40 H 7.153216 11.643197 8.231980 9.042259 9.004987 41 H 4.964349 9.363085 5.957907 6.598403 6.596517 42 H 4.924981 6.232506 2.333623 3.303745 4.066248 43 H 3.900414 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032877 0.000000 10 N 15.565822 14.369764 13.532225 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595853 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317560 2.959309 4.649679 12.066935 16 C 4.494831 3.862989 3.571512 5.576884 12.913335 17 C 5.211340 4.490627 4.564288 6.614757 13.696635 18 C 5.916268 4.716985 5.058540 6.857723 13.673024 19 C 5.891119 4.249523 4.619973 6.147193 12.909625 20 C 5.220411 3.514643 3.596923 5.048991 12.122315 21 C 5.778380 4.610392 3.773064 2.380229 9.932578 22 C 6.745697 5.845286 4.850235 1.341384 8.902515 23 C 8.458727 7.972392 6.809352 2.306046 7.773525 24 C 8.870983 8.025436 7.000420 1.339857 6.859776 25 C 10.293288 9.334204 8.364090 2.437734 5.388475 26 C 11.284651 10.497427 9.447301 3.717824 4.831630 27 C 12.604313 11.720442 10.715317 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060872 2.592660 29 C 12.174539 10.901872 10.111781 4.216135 3.510808 30 C 10.805628 9.580208 8.760983 2.831091 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305893 4.218042 3.692687 5.782720 13.141489 35 H 6.755701 5.620036 6.071330 7.777071 14.334180 36 H 6.287982 4.768024 4.186308 2.555839 9.728227 37 H 9.172984 8.867972 7.653213 3.343001 7.712458 38 H 11.127906 10.554934 9.419922 4.077540 5.630212 39 H 13.398765 12.623521 11.570675 5.822841 3.490125 40 H 12.675672 11.249442 10.565012 4.854161 3.493736 41 H 10.216304 8.837351 8.123586 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985969 43 H 3.978142 3.230267 2.077207 4.557008 11.819885 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198698 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991646 3.596468 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124988 4.370419 2.804035 19 C 5.099179 5.589140 4.446906 3.861069 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822639 7.171285 5.628097 4.733370 5.849135 24 C 9.028175 7.603022 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497052 9.992709 8.115884 7.297790 8.250205 27 C 12.763918 11.316020 9.351894 8.557746 9.446310 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075618 10.958810 8.695182 7.937881 8.588066 30 C 10.732327 9.589073 7.354138 6.564346 7.257470 31 C 14.406598 13.167400 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502200 3.759277 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645553 7.885971 6.538919 5.679022 6.811414 38 H 11.467104 9.825392 8.158854 7.344660 8.389089 39 H 13.629052 12.098286 10.231576 9.445043 10.377944 40 H 12.468673 11.501538 9.148510 8.431836 8.959594 41 H 10.031619 9.050661 6.721147 5.953509 6.522001 42 H 3.744675 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997267 22 C 4.494697 5.664282 6.085211 5.482617 4.292116 23 C 6.438195 7.627962 8.226869 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389759 6.305840 25 C 7.851463 8.844171 9.091498 8.425199 7.419271 26 C 8.971473 9.999843 10.340914 9.744412 8.730626 27 C 10.197267 11.162496 11.412450 10.772583 9.815308 28 C 10.436837 11.301129 11.380250 10.647154 9.770814 29 C 9.498069 10.298794 10.263146 9.458794 8.623682 30 C 8.172631 9.030997 9.063683 8.277003 7.373235 31 C 11.796530 12.612680 12.630424 11.878255 11.054367 32 H 5.019126 5.267994 5.524103 5.423186 5.115722 33 H 4.320198 5.469373 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295578 8.490848 9.168643 8.799755 7.691590 38 H 9.014666 10.111193 10.590598 10.082405 9.026389 39 H 11.077584 12.066661 12.377256 11.780132 10.812036 40 H 9.915042 10.618379 10.442254 9.574051 8.829553 41 H 7.509178 8.299789 8.218586 7.358161 6.492680 42 H 4.064021 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657974 5.281868 6.618386 7.223212 8.667978 34 H 3.876920 4.599331 6.246393 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899611 9.932471 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477456 3.776346 4.070388 2.669091 2.149524 42 H 2.698515 3.894955 6.102215 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504148 13.754805 13.975426 12.974611 11.645443 33 H 9.518884 10.870266 11.429834 10.739389 9.370652 34 H 8.958997 10.240253 10.620559 9.795379 8.450051 35 H 11.177424 12.202402 12.116721 10.983395 9.839442 36 H 6.256684 7.328339 7.316421 6.222815 4.923655 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309304 9.459302 9.569009 8.549019 7.262261 43 H 7.710107 8.960130 9.318271 8.507795 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007168 5.231223 3.863900 0.000000 35 H 13.322951 6.174353 7.359772 4.265505 0.000000 36 H 8.633608 6.800869 5.438370 4.512120 5.830693 37 H 6.603565 10.700540 7.227251 6.994575 10.089696 38 H 4.578616 12.503843 9.247988 8.872535 11.455956 39 H 2.673208 14.639037 11.586617 11.052223 13.168247 40 H 2.675695 13.317645 11.369114 10.312962 11.104181 41 H 4.596226 10.899088 8.944094 7.901006 8.981276 42 H 10.891997 4.586983 3.832677 4.533058 6.145958 43 H 10.692599 5.132248 2.762301 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113440 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482671 10.392355 8.886114 43 H 3.315434 6.043045 7.672743 9.782177 9.039114 41 42 43 41 H 0.000000 42 H 6.522835 0.000000 43 H 6.670694 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707313293 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2540. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2091 680. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2824 95. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 0.000000051 0.000000015 2 9 -0.000001236 -0.000000324 0.000000571 3 9 -0.000000653 -0.000000041 -0.000000266 4 8 -0.000000351 0.000000002 -0.000000069 5 1 -0.000000315 -0.000000087 0.000000139 6 7 -0.000001108 0.000000024 -0.000000645 7 7 -0.000001025 0.000000071 -0.000000618 8 7 -0.000000774 0.000000054 -0.000000629 9 7 0.000000408 0.000000070 0.000000004 10 7 0.000001961 0.000000117 0.000000461 11 6 -0.000001246 0.000000032 -0.000000670 12 6 -0.000000795 0.000000062 -0.000000544 13 6 -0.000000471 0.000000087 -0.000000502 14 6 -0.000000370 -0.000000034 -0.000000151 15 6 -0.000000662 -0.000000040 0.000000033 16 6 -0.000000821 -0.000000205 0.000000227 17 6 -0.000001099 -0.000000267 0.000000375 18 6 -0.000001136 -0.000000148 0.000000367 19 6 -0.000000993 -0.000000301 0.000000162 20 6 -0.000000805 -0.000000013 -0.000000050 21 6 -0.000000120 0.000000015 -0.000000080 22 6 0.000000212 0.000000020 -0.000000006 23 6 0.000000693 0.000000028 0.000000156 24 6 0.000000704 0.000000048 0.000000161 25 6 0.000000962 0.000000081 0.000000220 26 6 0.000001267 0.000000073 0.000000287 27 6 0.000001528 0.000000079 0.000000348 28 6 0.000001487 0.000000087 0.000000324 29 6 0.000001186 0.000000088 0.000000255 30 6 0.000000927 0.000000073 0.000000209 31 6 0.000001730 0.000000129 0.000000462 32 1 -0.000001486 0.000000017 -0.000000738 33 1 -0.000000617 0.000000073 -0.000000539 34 1 -0.000000770 -0.000000177 0.000000267 35 1 -0.000001369 -0.000000317 0.000000487 36 1 -0.000000159 0.000000004 -0.000000132 37 1 0.000000867 0.000000031 0.000000229 38 1 0.000001300 0.000000078 0.000000277 39 1 0.000001752 0.000000108 0.000000404 40 1 0.000001151 0.000000073 0.000000274 41 1 0.000000693 0.000000043 0.000000158 42 1 -0.000000509 0.000000094 -0.000000602 43 1 -0.000000275 0.000000142 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000016 Search for a local minimum. Step number 52 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 52 DE= 2.27D-12 DEPred=-2.29D-12 R=-9.94D-01 Trust test=-9.94D-01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00313 0.00400 0.00589 0.00882 Eigenvalues --- 0.01196 0.01510 0.01531 0.01699 0.01785 Eigenvalues --- 0.01812 0.01859 0.01897 0.02028 0.02063 Eigenvalues --- 0.02064 0.02099 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02207 0.02250 Eigenvalues --- 0.02298 0.02381 0.02418 0.02471 0.02510 Eigenvalues --- 0.02539 0.03910 0.04649 0.04753 0.05464 Eigenvalues --- 0.05629 0.06293 0.06583 0.07234 0.07420 Eigenvalues --- 0.07695 0.08381 0.09403 0.11856 0.12647 Eigenvalues --- 0.15073 0.15732 0.15836 0.15908 0.15961 Eigenvalues --- 0.15989 0.16004 0.16006 0.16030 0.16082 Eigenvalues --- 0.16239 0.16557 0.18729 0.20898 0.22036 Eigenvalues --- 0.22633 0.22943 0.23148 0.23572 0.23759 Eigenvalues --- 0.23911 0.24238 0.24376 0.24752 0.24964 Eigenvalues --- 0.25076 0.25144 0.25449 0.25807 0.26120 Eigenvalues --- 0.27314 0.28525 0.31855 0.33283 0.34243 Eigenvalues --- 0.34403 0.34684 0.34967 0.35207 0.35319 Eigenvalues --- 0.35356 0.35377 0.35446 0.35548 0.35777 Eigenvalues --- 0.35832 0.35946 0.36404 0.36777 0.39700 Eigenvalues --- 0.40203 0.40853 0.41324 0.41776 0.42396 Eigenvalues --- 0.42941 0.43603 0.44570 0.45486 0.45615 Eigenvalues --- 0.46419 0.46495 0.46665 0.46909 0.48661 Eigenvalues --- 0.49211 0.50421 0.51531 0.51820 0.52193 Eigenvalues --- 0.53330 0.54209 0.54493 0.55645 0.56901 Eigenvalues --- 0.59834 0.66253 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.07323744D-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= 4.89361906D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000571 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 -0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 -0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 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2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 0.00000 0.00000 1.28887 D8 0.00239 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0.00000 0.00000 0.00000 0.01015 D27 -3.08059 -0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 0.00000 0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 0.00000 0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 0.00000 0.00000 0.00000 0.00000 1.15629 D39 -0.04515 -0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99766 0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 0.00000 0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 -0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08237 -0.00000 0.00000 0.00001 0.00001 -3.08237 D80 0.05935 0.00000 0.00000 0.00001 0.00001 0.05935 D81 0.07015 0.00000 0.00000 0.00001 0.00001 0.07016 D82 -3.07131 0.00000 0.00000 0.00001 0.00001 -3.07130 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.323732D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349958 7.722737 2 9 0 -0.346561 7.424137 1.450540 3 9 0 2.945781 10.164499 4.810111 4 8 0 2.716798 5.927495 5.037832 5 1 0 1.769445 5.740046 4.989395 6 7 0 5.184288 6.078376 1.635295 7 7 0 4.918873 8.143399 2.522919 8 7 0 4.749765 7.192661 3.469666 9 7 0 1.877533 7.722023 8.748460 10 7 0 -0.094217 9.155842 15.951771 11 6 0 5.177051 7.424495 1.445422 12 6 0 4.907396 5.971736 2.921932 13 6 0 4.409612 7.546438 4.825096 14 6 0 2.907862 7.320050 5.132565 15 6 0 2.009288 8.103233 4.116310 16 6 0 1.192926 7.401876 3.223027 17 6 0 0.433633 8.113253 2.305087 18 6 0 0.410134 9.510218 2.292656 19 6 0 1.248938 10.190777 3.153992 20 6 0 2.043164 9.495838 4.024220 21 6 0 2.555598 7.840712 6.469945 22 6 0 2.199203 7.118596 7.594461 23 6 0 1.758205 5.498297 9.347335 24 6 0 1.637113 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078327 6.427246 12.140663 27 6 0 0.727840 6.896012 13.397110 28 6 0 0.562309 8.272383 13.604356 29 6 0 0.751916 9.170813 12.544483 30 6 0 1.101779 8.691516 11.292742 31 6 0 0.200316 8.759813 14.899015 32 1 0 5.373555 7.889656 0.488793 33 1 0 4.812865 5.059321 3.492472 34 1 0 1.173323 6.319317 3.182823 35 1 0 -0.308273 10.011718 1.644777 36 1 0 2.567372 8.918199 6.597740 37 1 0 1.603931 4.615616 9.953051 38 1 0 1.206868 5.359118 12.003182 39 1 0 0.583185 6.203141 14.218665 40 1 0 0.623760 10.235378 12.707498 41 1 0 1.249757 9.378440 10.467168 42 1 0 4.665289 8.594497 4.965619 43 1 0 4.990887 6.931017 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822967 5.695217 5.637975 4.205773 4.798501 7 N 6.502906 5.421450 3.634444 4.010505 4.666745 8 N 5.294922 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635114 4.755779 4.206359 4.250940 10 N 9.349852 14.606443 11.592910 11.723399 11.632480 11 C 7.254684 5.523615 4.879274 4.604266 5.197008 12 C 5.551414 5.646107 4.999242 3.045934 3.764947 13 C 4.259955 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045004 2.347813 3.636403 2.790968 2.492812 17 C 6.330229 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068786 4.830562 19 C 6.722551 3.619622 2.371222 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657479 4.193746 2.867573 2.978500 23 C 1.687552 8.396324 6.615904 4.435643 4.364655 24 C 2.561937 8.533848 6.079128 4.901184 4.869136 25 C 3.993163 9.758235 7.082281 6.360724 6.305101 26 C 4.681302 10.830642 8.437501 7.306472 7.217376 27 C 6.060273 12.006406 9.451922 8.647052 8.550490 28 C 6.766359 12.217233 9.305900 9.139237 9.060213 29 C 6.317947 11.284197 8.100677 8.410094 8.359718 30 C 5.009523 10.028602 6.898879 7.026521 6.992077 31 C 8.190556 13.525701 10.549725 10.563978 10.477678 32 H 8.301481 5.819054 5.453695 5.621583 6.153524 33 H 4.985846 6.031709 5.593301 2.745061 3.459273 34 H 4.752290 2.555676 4.535978 2.444770 1.988622 35 H 8.057005 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164327 7.683781 5.207579 5.092113 38 H 4.391922 10.864423 8.823592 7.149758 7.046617 39 H 6.745894 12.860026 10.478316 9.429527 9.316711 40 H 7.153216 11.643183 8.231982 9.042259 9.004983 41 H 4.964349 9.363071 5.957909 6.598403 6.596513 42 H 4.924981 6.232508 2.333622 3.303745 4.066248 43 H 3.900416 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032878 0.000000 10 N 15.565824 14.369766 13.532228 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672798 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066932 16 C 4.494832 3.862989 3.571513 5.576881 12.913329 17 C 5.211341 4.490628 4.564289 6.614753 13.696627 18 C 5.916267 4.716985 5.058540 6.857719 13.673016 19 C 5.891117 4.249521 4.619972 6.147190 12.909620 20 C 5.220409 3.514641 3.596922 5.048990 12.122313 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850235 1.341384 8.902516 23 C 8.458729 7.972393 6.809354 2.306046 7.773524 24 C 8.870985 8.025436 7.000422 1.339857 6.859776 25 C 10.293290 9.334205 8.364092 2.437734 5.388475 26 C 11.284652 10.497427 9.447301 3.717824 4.831630 27 C 12.604315 11.720442 10.715318 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060873 2.592660 29 C 12.174542 10.901874 10.111785 4.216135 3.510809 30 C 10.805631 9.580211 8.760987 2.831092 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305895 4.218043 3.692688 5.782717 13.141483 35 H 6.755701 5.620036 6.071330 7.777067 14.334170 36 H 6.287981 4.768023 4.186307 2.555839 9.728228 37 H 9.172986 8.867973 7.653216 3.343001 7.712457 38 H 11.127905 10.554932 9.419920 4.077539 5.630212 39 H 13.398765 12.623521 11.570675 5.822841 3.490125 40 H 12.675676 11.249446 10.565017 4.854161 3.493737 41 H 10.216307 8.837355 8.123591 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985973 43 H 3.978142 3.230267 2.077207 4.557011 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998115 4.741322 3.840001 2.400691 18 C 5.271769 5.756928 5.124989 4.370419 2.804035 19 C 5.099176 5.589139 4.446906 3.861068 2.421162 20 C 4.556524 4.673132 3.168855 2.590402 1.396058 21 C 5.682524 4.648917 2.495895 1.477757 2.430426 22 C 6.838993 5.521062 3.569081 2.569769 3.619822 23 C 8.822640 7.171287 5.628098 4.733370 5.849133 24 C 9.028176 7.603024 5.678260 4.793892 5.765766 25 C 10.392044 9.027908 6.997615 6.163234 7.040830 26 C 11.497052 9.992710 8.115884 7.297790 8.250203 27 C 12.763919 11.316022 9.351895 8.557746 9.446308 28 C 13.032821 11.759547 9.612708 8.841934 9.599238 29 C 12.075620 10.958814 8.695187 7.937881 8.588062 30 C 10.732329 9.589077 7.354143 6.564346 7.257467 31 C 14.406600 13.167403 10.985186 10.236566 10.953091 32 H 1.081724 3.133031 4.455391 5.288545 4.952049 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759279 3.830986 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885974 6.538921 5.679022 6.811412 38 H 11.467102 9.825392 8.158852 7.344659 8.389088 39 H 13.629052 12.098287 10.231576 9.445043 10.377943 40 H 12.468676 11.501543 9.148516 8.431837 8.959590 41 H 10.031622 9.050666 6.721153 5.953509 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682207 4.983976 4.269158 2.997266 22 C 4.494694 5.664279 6.085208 5.482615 4.292114 23 C 6.438191 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628626 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091492 8.425195 7.419269 26 C 8.971470 9.999840 10.340911 9.744410 8.730625 27 C 10.197263 11.162491 11.412445 10.772580 9.815306 28 C 10.436832 11.301122 11.380243 10.647149 9.770812 29 C 9.498062 10.298785 10.263136 9.458788 8.623679 30 C 8.172624 9.030988 9.063674 8.276997 7.373232 31 C 11.796524 12.612672 12.630416 11.878250 11.054365 32 H 5.019126 5.267993 5.524102 5.423183 5.115719 33 H 4.320199 5.469374 6.374487 6.256835 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851588 3.900913 2.689138 37 H 7.295574 8.490842 9.168638 8.799752 7.691588 38 H 9.014665 10.111192 10.590596 10.082403 9.026388 39 H 11.077582 12.066658 12.377253 11.780130 10.812035 40 H 9.915034 10.618367 10.442243 9.574044 8.829549 41 H 7.509169 8.299778 8.218575 7.358154 6.492677 42 H 4.064022 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697082 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657976 5.281870 6.618389 7.223215 8.667981 34 H 3.876919 4.599329 6.246389 6.584635 7.954138 35 H 6.016417 7.075050 9.163553 8.899606 9.932464 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955106 6.191890 5.917567 4.626287 3.406673 41 H 4.477457 3.776346 4.070388 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911078 7.105124 43 H 2.769090 3.485393 5.213514 5.386459 6.700246 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504147 13.754805 13.975427 12.974613 11.645444 33 H 9.518886 10.870268 11.429838 10.739394 9.370657 34 H 8.958994 10.240249 10.620554 9.795371 8.450044 35 H 11.177420 12.202397 12.116712 10.983384 9.839431 36 H 6.256684 7.328339 7.316421 6.222817 4.923656 37 H 2.888582 4.222474 5.271522 5.309545 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309304 9.459303 9.569012 8.549024 7.262266 43 H 7.710108 8.960132 9.318276 8.507803 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007162 5.231225 3.863902 0.000000 35 H 13.322941 6.174352 7.359773 4.265505 0.000000 36 H 8.633609 6.800868 5.438370 4.512119 5.830691 37 H 6.603565 10.700541 7.227255 6.994570 10.089690 38 H 4.578616 12.503842 9.247988 8.872533 11.455954 39 H 2.673208 14.639036 11.586619 11.052220 13.168243 40 H 2.675695 13.317647 11.369120 10.312953 11.104167 41 H 4.596226 10.899090 8.944100 7.900998 8.981263 42 H 10.892001 4.586983 3.832677 4.533060 6.145959 43 H 10.692605 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545360 6.334780 4.961249 4.306299 0.000000 41 H 4.113442 4.803566 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482668 10.392354 8.886121 43 H 3.315435 6.043048 7.672741 9.782178 9.039124 41 42 43 41 H 0.000000 42 H 6.522842 0.000000 43 H 6.670704 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708845746 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000005 0.000003 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2623 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3272 365. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 0.000000034 0.000000059 2 9 -0.000001242 -0.000000323 0.000000575 3 9 -0.000000616 0.000000015 -0.000000226 4 8 -0.000000318 -0.000000013 -0.000000071 5 1 -0.000000304 -0.000000080 0.000000142 6 7 -0.000001100 0.000000060 -0.000000656 7 7 -0.000001046 0.000000044 -0.000000655 8 7 -0.000000741 0.000000077 -0.000000554 9 7 0.000000415 0.000000040 0.000000093 10 7 0.000001964 0.000000116 0.000000458 11 6 -0.000001222 0.000000001 -0.000000688 12 6 -0.000000817 0.000000051 -0.000000598 13 6 -0.000000474 0.000000083 -0.000000502 14 6 -0.000000405 -0.000000017 -0.000000180 15 6 -0.000000694 -0.000000093 -0.000000003 16 6 -0.000000821 -0.000000159 0.000000234 17 6 -0.000001047 -0.000000211 0.000000394 18 6 -0.000001179 -0.000000244 0.000000351 19 6 -0.000001033 -0.000000201 0.000000117 20 6 -0.000000814 -0.000000112 -0.000000054 21 6 -0.000000110 0.000000026 -0.000000085 22 6 0.000000170 -0.000000005 -0.000000026 23 6 0.000000685 0.000000030 0.000000166 24 6 0.000000674 0.000000066 0.000000141 25 6 0.000000962 0.000000060 0.000000221 26 6 0.000001264 0.000000085 0.000000276 27 6 0.000001521 0.000000062 0.000000336 28 6 0.000001488 0.000000082 0.000000322 29 6 0.000001191 0.000000095 0.000000251 30 6 0.000000935 0.000000053 0.000000203 31 6 0.000001731 0.000000132 0.000000474 32 1 -0.000001480 0.000000016 -0.000000734 33 1 -0.000000616 0.000000068 -0.000000527 34 1 -0.000000768 -0.000000161 0.000000256 35 1 -0.000001345 -0.000000316 0.000000493 36 1 -0.000000151 0.000000013 -0.000000129 37 1 0.000000890 0.000000053 0.000000218 38 1 0.000001297 0.000000093 0.000000285 39 1 0.000001748 0.000000113 0.000000406 40 1 0.000001158 0.000000078 0.000000281 41 1 0.000000703 0.000000046 0.000000160 42 1 -0.000000507 0.000000105 -0.000000598 43 1 -0.000000279 0.000000140 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 Search for a local minimum. Step number 53 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 Trust test= 0.00D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00313 0.00399 0.00585 0.00883 Eigenvalues --- 0.01197 0.01510 0.01530 0.01700 0.01786 Eigenvalues --- 0.01814 0.01855 0.01891 0.02028 0.02064 Eigenvalues --- 0.02065 0.02105 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02238 Eigenvalues --- 0.02297 0.02383 0.02420 0.02472 0.02511 Eigenvalues --- 0.02538 0.03909 0.04649 0.04756 0.05470 Eigenvalues --- 0.05644 0.06268 0.06587 0.07224 0.07428 Eigenvalues --- 0.07698 0.08382 0.09407 0.11896 0.12662 Eigenvalues --- 0.15107 0.15728 0.15854 0.15905 0.15964 Eigenvalues --- 0.15988 0.16004 0.16006 0.16031 0.16084 Eigenvalues --- 0.16240 0.16549 0.18782 0.20811 0.22037 Eigenvalues --- 0.22633 0.22959 0.23154 0.23572 0.23759 Eigenvalues --- 0.23922 0.24255 0.24384 0.24762 0.24964 Eigenvalues --- 0.25072 0.25141 0.25453 0.25810 0.26161 Eigenvalues --- 0.27337 0.28534 0.31850 0.33300 0.34282 Eigenvalues --- 0.34406 0.34685 0.34968 0.35209 0.35320 Eigenvalues --- 0.35355 0.35377 0.35445 0.35549 0.35782 Eigenvalues --- 0.35833 0.35947 0.36419 0.36787 0.39716 Eigenvalues --- 0.40247 0.40822 0.41235 0.41768 0.42395 Eigenvalues --- 0.42993 0.43614 0.44571 0.45490 0.45626 Eigenvalues --- 0.46393 0.46491 0.46695 0.46908 0.48714 Eigenvalues --- 0.49229 0.50372 0.51495 0.51823 0.52180 Eigenvalues --- 0.53324 0.54223 0.54445 0.55650 0.56930 Eigenvalues --- 0.59841 0.66360 1.26360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.51750190D-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= 4.90996126D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003479 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 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-0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 0.00000 0.00000 0.00001 0.00001 3.13497 D5 -2.88546 -0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28888 D8 0.00239 -0.00000 0.00000 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D27 -3.08059 0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 -0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 -0.00000 0.00000 -0.00000 -0.00000 0.10745 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 -0.00001 -0.00001 -3.12858 D78 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08237 -0.00000 0.00000 -0.00006 -0.00006 -3.08242 D80 0.05935 -0.00000 0.00000 -0.00006 -0.00006 0.05930 D81 0.07016 -0.00000 0.00000 -0.00006 -0.00006 0.07010 D82 -3.07130 -0.00000 0.00000 -0.00006 -0.00006 -3.07136 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00001 -0.00001 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.655192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190087 5.349957 7.722741 2 9 0 -0.346560 7.424109 1.450541 3 9 0 2.945759 10.164501 4.810109 4 8 0 2.716810 5.927495 5.037835 5 1 0 1.769459 5.740039 4.989397 6 7 0 5.184294 6.078392 1.635294 7 7 0 4.918868 8.143413 2.522917 8 7 0 4.749766 7.192675 3.469665 9 7 0 1.877533 7.722021 8.748461 10 7 0 -0.094215 9.155847 15.951770 11 6 0 5.177050 7.424511 1.445421 12 6 0 4.907404 5.971750 2.921931 13 6 0 4.409611 7.546451 4.825094 14 6 0 2.907864 7.320052 5.132565 15 6 0 2.009282 8.103227 4.116310 16 6 0 1.192927 7.401862 3.223027 17 6 0 0.433628 8.113231 2.305087 18 6 0 0.410118 9.510196 2.292654 19 6 0 1.248917 10.190763 3.153989 20 6 0 2.043147 9.495832 4.024219 21 6 0 2.555598 7.840712 6.469946 22 6 0 2.199208 7.118595 7.594462 23 6 0 1.758218 5.498295 9.347338 24 6 0 1.637116 6.842511 9.730234 25 6 0 1.268096 7.316332 11.073660 26 6 0 1.078267 6.427241 12.140650 27 6 0 0.727779 6.896009 13.397096 28 6 0 0.562310 8.272385 13.604356 29 6 0 0.751978 9.170818 12.544497 30 6 0 1.101840 8.691520 11.292756 31 6 0 0.200317 8.759817 14.899014 32 1 0 5.373550 7.889672 0.488791 33 1 0 4.812878 5.059336 3.492471 34 1 0 1.173333 6.319302 3.182824 35 1 0 -0.308291 10.011690 1.644773 36 1 0 2.567364 8.918200 6.597740 37 1 0 1.603956 4.615614 9.953056 38 1 0 1.206755 5.359108 12.003158 39 1 0 0.583075 6.203134 14.218640 40 1 0 0.623870 10.235388 12.707523 41 1 0 1.249865 9.378447 10.467193 42 1 0 4.665279 8.594513 4.965616 43 1 0 4.990892 6.931035 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677526 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453889 4.581669 0.966934 0.000000 6 N 6.822969 5.695212 5.637976 4.205773 4.798499 7 N 6.502908 5.421450 3.634447 4.010507 4.666746 8 N 5.294924 5.486617 3.725988 2.862298 3.647187 9 N 2.603167 7.635114 4.755779 4.206359 4.250940 10 N 9.349853 14.606445 11.592904 11.723400 11.632482 11 C 7.254686 5.523612 4.879276 4.604267 5.197008 12 C 5.551416 5.646102 4.999242 3.045933 3.764945 13 C 4.259957 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045004 2.347812 3.636403 2.790968 2.492811 17 C 6.330230 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068787 4.830562 19 C 6.722552 3.619622 2.371222 4.886618 4.842379 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687540 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396324 6.615904 4.435643 4.364655 24 C 2.561937 8.533847 6.079128 4.901184 4.869137 25 C 3.993163 9.758234 7.082280 6.360725 6.305102 26 C 4.681303 10.830618 8.437503 7.306473 7.217368 27 C 6.060275 12.006385 9.451922 8.647052 8.550483 28 C 6.766361 12.217235 9.305896 9.139237 9.060215 29 C 6.317948 11.284220 8.100669 8.410094 8.359728 30 C 5.009524 10.028628 6.898871 7.026521 6.992088 31 C 8.190557 13.525702 10.549720 10.563979 10.477680 32 H 8.301483 5.819053 5.453697 5.621584 6.153524 33 H 4.985848 6.031703 5.593301 2.745059 3.459270 34 H 4.752290 2.555676 4.535979 2.444770 1.988622 35 H 8.057006 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100567 2.211803 3.376381 3.650223 37 H 2.420147 9.164328 7.683781 5.207579 5.092114 38 H 4.391924 10.864379 8.823598 7.149760 7.046601 39 H 6.745895 12.859990 10.478318 9.429527 9.316699 40 H 7.153217 11.643224 8.231970 9.042259 9.004998 41 H 4.964350 9.363120 5.957897 6.598404 6.596533 42 H 4.924983 6.232506 2.333623 3.303745 4.066247 43 H 3.900418 6.727620 3.890552 2.531274 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565824 14.369764 13.532226 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531192 12 C 1.320407 2.208045 1.347412 6.796471 14.315424 13 C 3.595852 2.432227 1.441545 4.672799 12.111050 14 C 4.353706 3.395928 2.484767 3.781251 11.377074 15 C 4.509556 3.317560 2.959308 4.649677 12.066931 16 C 4.494828 3.862989 3.571511 5.576881 12.913330 17 C 5.211336 4.490628 4.564287 6.614754 13.696628 18 C 5.916263 4.716985 5.058538 6.857720 13.673016 19 C 5.891114 4.249522 4.619971 6.147191 12.909618 20 C 5.220408 3.514642 3.596922 5.048990 12.122309 21 C 5.778380 4.610392 3.773064 2.380229 9.932577 22 C 6.745698 5.845287 4.850236 1.341384 8.902515 23 C 8.458731 7.972395 6.809356 2.306046 7.773527 24 C 8.870986 8.025438 7.000424 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388476 26 C 11.284664 10.497440 9.447316 3.717825 4.831630 27 C 12.604325 11.720453 10.715330 4.859428 3.508404 28 C 13.016711 11.907750 11.018735 5.060872 2.592660 29 C 12.174532 10.901862 10.111772 4.216133 3.510809 30 C 10.805621 9.580198 8.760974 2.831089 4.832449 31 C 14.420691 13.259429 12.400946 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970641 16.450027 33 H 2.150705 3.234626 2.134394 6.582672 14.003396 34 H 4.305891 4.218043 3.692686 5.782718 13.141486 35 H 6.755695 5.620035 6.071328 7.777068 14.334171 36 H 6.287980 4.768023 4.186307 2.555839 9.728225 37 H 9.172987 8.867975 7.653217 3.343001 7.712462 38 H 11.127928 10.554957 9.419947 4.077543 5.630212 39 H 13.398782 12.623538 11.570695 5.822843 3.490125 40 H 12.675659 11.249425 10.564996 4.854158 3.493737 41 H 10.216288 8.837331 8.123565 2.468148 5.651255 42 H 4.206100 2.496913 2.051867 4.779403 11.985970 43 H 3.978142 3.230267 2.077207 4.557012 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519824 0.000000 14 C 4.330722 3.271541 1.549530 0.000000 15 C 4.198697 3.790625 2.563972 1.566393 0.000000 16 C 4.362755 3.991643 3.596468 2.567885 1.398679 17 C 4.869642 4.998110 4.741321 3.840001 2.400690 18 C 5.271767 5.756923 5.124988 4.370419 2.804035 19 C 5.099175 5.589136 4.446906 3.861069 2.421162 20 C 4.556524 4.673131 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838994 5.521062 3.569082 2.569769 3.619823 23 C 8.822642 7.171289 5.628101 4.733370 5.849133 24 C 9.028177 7.603026 5.678262 4.793892 5.765766 25 C 10.392045 9.027909 6.997617 6.163234 7.040829 26 C 11.497064 9.992724 8.115900 7.297793 8.250197 27 C 12.763929 11.316033 9.351908 8.557748 9.446302 28 C 13.032821 11.759548 9.612707 8.841934 9.599237 29 C 12.075609 10.958804 8.695173 7.937878 8.588067 30 C 10.732319 9.589066 7.354127 6.564343 7.257474 31 C 14.406599 13.167404 10.985185 10.236565 10.953090 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380803 4.185044 34 H 4.502200 3.759274 3.830984 2.794921 2.180044 35 H 6.068130 6.719800 6.200843 5.454655 3.888686 36 H 5.965564 5.260125 2.901352 2.194710 2.670792 37 H 9.645556 7.885975 6.538922 5.679022 6.811412 38 H 11.467125 9.825417 8.158882 7.344666 8.389077 39 H 13.629068 12.098305 10.231597 9.445046 10.377933 40 H 12.468657 11.501525 9.148491 8.431832 8.959599 41 H 10.031601 9.050644 6.721123 5.953504 6.522010 42 H 3.744674 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767180 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983978 4.269160 2.997267 22 C 4.494695 5.664280 6.085210 5.482615 4.292115 23 C 6.438191 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628625 7.996229 7.389756 6.305837 25 C 7.851458 8.844165 9.091492 8.425194 7.419268 26 C 8.971456 9.999821 10.340893 9.744398 8.730618 27 C 10.197251 11.162474 11.412429 10.772568 9.815299 28 C 10.436832 11.301122 11.380243 10.647148 9.770810 29 C 9.498076 10.298803 10.263154 9.458798 8.623682 30 C 8.172640 9.031009 9.063694 8.277010 7.373236 31 C 11.796525 12.612673 12.630416 11.878248 11.054362 32 H 5.019125 5.267992 5.524100 5.423182 5.115719 33 H 4.320194 5.469368 6.374482 6.256831 5.257058 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946776 4.860830 4.851591 3.900915 2.689140 37 H 7.295574 8.490843 9.168639 8.799753 7.691588 38 H 9.014640 10.111157 10.590565 10.082384 9.026378 39 H 11.077561 12.066630 12.377226 11.780111 10.812025 40 H 9.915057 10.618399 10.442274 9.574063 8.829556 41 H 7.509199 8.299819 8.218615 7.358180 6.492688 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028042 4.733107 3.021235 2.508957 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474751 5.550580 4.972099 3.758266 2.422573 30 C 5.108501 4.166016 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624628 5.697082 4.225771 32 H 6.611919 7.820587 9.862209 10.023061 11.367626 33 H 4.657975 5.281870 6.618391 7.223217 8.667983 34 H 3.876920 4.599330 6.246389 6.584635 7.954139 35 H 6.016419 7.075052 9.163553 8.899606 9.932465 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238263 2.943201 38 H 6.212421 4.849470 2.716038 2.748068 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955099 6.191888 5.917570 4.626287 3.406673 41 H 4.477449 3.776343 4.070391 2.669091 2.149524 42 H 2.698515 3.894956 6.102218 5.911081 7.105125 43 H 2.769089 3.485394 5.213517 5.386462 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504158 13.754814 13.975426 12.974603 11.645434 33 H 9.518901 10.870281 11.429839 10.739384 9.370646 34 H 8.958980 10.240237 10.620556 9.795387 8.450061 35 H 11.177399 12.202377 12.116713 10.983407 9.839456 36 H 6.256687 7.328341 7.316419 6.222810 4.923649 37 H 2.888582 4.222476 5.271527 5.309550 4.319714 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309322 9.459318 9.569010 8.549006 7.262246 43 H 7.710133 8.960152 9.318277 8.507783 7.182824 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007164 5.231224 3.863895 0.000000 35 H 13.322942 6.174349 7.359768 4.265506 0.000000 36 H 8.633606 6.800868 5.438369 4.512121 5.830695 37 H 6.603569 10.700542 7.227256 6.994571 10.089692 38 H 4.578616 12.503863 9.248015 8.872507 11.455917 39 H 2.673208 14.639051 11.586639 11.052200 13.168210 40 H 2.675695 13.317629 11.369102 10.312978 11.104206 41 H 4.596226 10.899071 8.944078 7.901029 8.981311 42 H 10.891998 4.586982 3.832678 4.533058 6.145958 43 H 10.692604 5.132248 2.762302 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613391 2.216635 0.000000 39 H 8.329892 4.664507 2.451472 0.000000 40 H 6.545349 6.334786 4.961248 4.306299 0.000000 41 H 4.113429 4.803571 4.303038 4.959897 2.478970 42 H 2.677658 7.076574 8.482703 10.392379 8.886090 43 H 3.315434 6.043050 7.672786 9.782210 9.039090 41 42 43 41 H 0.000000 42 H 6.522804 0.000000 43 H 6.670661 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708273782 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1790. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1790. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2174 1842. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.12D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 0.000000018 0.000000101 2 9 -0.000001217 -0.000000327 0.000000549 3 9 -0.000000600 -0.000000013 -0.000000213 4 8 -0.000000340 -0.000000044 -0.000000102 5 1 -0.000000305 -0.000000069 0.000000160 6 7 -0.000001078 0.000000019 -0.000000664 7 7 -0.000001047 0.000000008 -0.000000692 8 7 -0.000000744 0.000000022 -0.000000600 9 7 0.000000428 0.000000033 -0.000000037 10 7 0.000001959 0.000000127 0.000000483 11 6 -0.000001239 0.000000134 -0.000000681 12 6 -0.000000825 0.000000076 -0.000000533 13 6 -0.000000548 0.000000043 -0.000000449 14 6 -0.000000368 0.000000118 -0.000000168 15 6 -0.000000590 -0.000000221 0.000000144 16 6 -0.000000835 -0.000000101 0.000000179 17 6 -0.000001106 -0.000000240 0.000000378 18 6 -0.000001146 -0.000000260 0.000000363 19 6 -0.000001023 -0.000000140 0.000000148 20 6 -0.000000834 -0.000000090 -0.000000122 21 6 -0.000000124 -0.000000076 -0.000000201 22 6 0.000000192 0.000000093 0.000000125 23 6 0.000000701 0.000000069 0.000000074 24 6 0.000000670 0.000000014 0.000000235 25 6 0.000000971 0.000000103 0.000000207 26 6 0.000001282 0.000000066 0.000000223 27 6 0.000001508 0.000000193 0.000000415 28 6 0.000001492 0.000000057 0.000000327 29 6 0.000001158 0.000000081 0.000000342 30 6 0.000000942 -0.000000004 0.000000172 31 6 0.000001749 0.000000090 0.000000369 32 1 -0.000001477 0.000000011 -0.000000756 33 1 -0.000000631 0.000000072 -0.000000502 34 1 -0.000000786 -0.000000175 0.000000300 35 1 -0.000001375 -0.000000331 0.000000500 36 1 -0.000000163 0.000000043 -0.000000138 37 1 0.000000880 0.000000041 0.000000211 38 1 0.000001308 0.000000084 0.000000275 39 1 0.000001756 0.000000119 0.000000392 40 1 0.000001147 0.000000057 0.000000270 41 1 0.000000688 0.000000051 0.000000141 42 1 -0.000000472 0.000000107 -0.000000609 43 1 -0.000000264 0.000000140 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 54 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 54 DE= 1.77D-11 DEPred=-3.66D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00310 0.00400 0.00589 0.00878 Eigenvalues --- 0.01199 0.01508 0.01531 0.01699 0.01786 Eigenvalues --- 0.01813 0.01855 0.01898 0.02028 0.02064 Eigenvalues --- 0.02064 0.02102 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02178 0.02201 0.02207 0.02245 Eigenvalues --- 0.02297 0.02382 0.02421 0.02471 0.02511 Eigenvalues --- 0.02538 0.03910 0.04651 0.04752 0.05463 Eigenvalues --- 0.05636 0.06293 0.06585 0.07232 0.07422 Eigenvalues --- 0.07692 0.08381 0.09404 0.11893 0.12654 Eigenvalues --- 0.15085 0.15730 0.15843 0.15906 0.15963 Eigenvalues --- 0.15988 0.16004 0.16006 0.16031 0.16084 Eigenvalues --- 0.16240 0.16538 0.18765 0.20866 0.22036 Eigenvalues --- 0.22633 0.22955 0.23149 0.23576 0.23762 Eigenvalues --- 0.23916 0.24253 0.24383 0.24748 0.24967 Eigenvalues --- 0.25072 0.25139 0.25456 0.25808 0.26135 Eigenvalues --- 0.27329 0.28551 0.31843 0.33302 0.34280 Eigenvalues --- 0.34405 0.34688 0.34968 0.35209 0.35319 Eigenvalues --- 0.35356 0.35380 0.35446 0.35550 0.35780 Eigenvalues --- 0.35833 0.35948 0.36419 0.36794 0.39759 Eigenvalues --- 0.40243 0.40905 0.41288 0.41801 0.42398 Eigenvalues --- 0.42995 0.43599 0.44564 0.45492 0.45605 Eigenvalues --- 0.46410 0.46491 0.46679 0.46909 0.48690 Eigenvalues --- 0.49265 0.50398 0.51504 0.51854 0.52184 Eigenvalues --- 0.53341 0.54232 0.54493 0.55664 0.56930 Eigenvalues --- 0.59845 0.66387 1.26369 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.78533093D-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= 4.74878874D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 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A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13497 -0.00000 0.00000 -0.00001 -0.00001 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28888 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 0.00000 0.00000 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0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99766 0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 -0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 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0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00001 0.00001 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08242 0.00000 0.00000 0.00006 0.00006 -3.08236 D80 0.05930 0.00000 0.00000 0.00006 0.00006 0.05936 D81 0.07010 0.00000 0.00000 0.00007 0.00007 0.07017 D82 -3.07136 0.00000 0.00000 0.00007 0.00007 -3.07129 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00001 0.00001 0.00782 D85 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00001 -0.00001 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.900505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190067 5.349958 7.722736 2 9 0 -0.346559 7.424142 1.450536 3 9 0 2.945782 10.164499 4.810112 4 8 0 2.716795 5.927495 5.037831 5 1 0 1.769441 5.740047 4.989395 6 7 0 5.184290 6.078373 1.635298 7 7 0 4.918874 8.143396 2.522920 8 7 0 4.749765 7.192658 3.469668 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094213 9.155841 15.951773 11 6 0 5.177054 7.424492 1.445424 12 6 0 4.907396 5.971733 2.921934 13 6 0 4.409610 7.546437 4.825097 14 6 0 2.907860 7.320050 5.132564 15 6 0 2.009287 8.103234 4.116309 16 6 0 1.192926 7.401878 3.223024 17 6 0 0.433634 8.113256 2.305085 18 6 0 0.410136 9.510222 2.292654 19 6 0 1.248941 10.190780 3.153991 20 6 0 2.043165 9.495839 4.024220 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758202 5.498297 9.347334 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078337 6.427246 12.140665 27 6 0 0.727851 6.896012 13.397113 28 6 0 0.562310 8.272383 13.604357 29 6 0 0.751908 9.170811 12.544482 30 6 0 1.101769 8.691515 11.292740 31 6 0 0.200319 8.759812 14.899016 32 1 0 5.373560 7.889652 0.488795 33 1 0 4.812864 5.059319 3.492475 34 1 0 1.173322 6.319319 3.182821 35 1 0 -0.308269 10.011722 1.644774 36 1 0 2.567369 8.918199 6.597739 37 1 0 1.603928 4.615617 9.953050 38 1 0 1.206886 5.359119 12.003186 39 1 0 0.583204 6.203141 14.218670 40 1 0 0.623745 10.235376 12.707496 41 1 0 1.249740 9.378439 10.467164 42 1 0 4.665288 8.594496 4.965620 43 1 0 4.990884 6.931015 5.516175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453892 4.581669 0.966934 0.000000 6 N 6.822966 5.695219 5.637977 4.205773 4.798502 7 N 6.502905 5.421450 3.634446 4.010505 4.666745 8 N 5.294921 5.486619 3.725987 2.862297 3.647188 9 N 2.603167 7.635116 4.755779 4.206359 4.250939 10 N 9.349851 14.606448 11.592910 11.723400 11.632480 11 C 7.254683 5.523615 4.879276 4.604266 5.197009 12 C 5.551413 5.646109 4.999243 3.045934 3.764948 13 C 4.259954 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636402 2.790968 2.492813 17 C 6.330231 1.346786 4.098005 4.178310 3.823875 18 C 7.068362 2.373495 3.632516 5.068786 4.830563 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687538 22 C 1.773307 6.657481 4.193746 2.867573 2.978499 23 C 1.687552 8.396328 6.615903 4.435643 4.364654 24 C 2.561937 8.533851 6.079128 4.901184 4.869136 25 C 3.993162 9.758238 7.082281 6.360725 6.305101 26 C 4.681302 10.830650 8.437501 7.306473 7.217377 27 C 6.060273 12.006413 9.451921 8.647052 8.550491 28 C 6.766359 12.217238 9.305900 9.139237 9.060213 29 C 6.317947 11.284197 8.100678 8.410094 8.359716 30 C 5.009523 10.028602 6.898879 7.026521 6.992075 31 C 8.190556 13.525705 10.549726 10.563979 10.477678 32 H 8.301480 5.819055 5.453697 5.621582 6.153525 33 H 4.985845 6.031711 5.593301 2.745062 3.459275 34 H 4.752291 2.555676 4.535978 2.444769 1.988624 35 H 8.057006 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100564 2.211803 3.376381 3.650221 37 H 2.420148 9.164331 7.683781 5.207579 5.092113 38 H 4.391922 10.864434 8.823591 7.149758 7.046619 39 H 6.745894 12.860036 10.478315 9.429527 9.316712 40 H 7.153216 11.643181 8.231984 9.042259 9.004981 41 H 4.964349 9.363067 5.957910 6.598403 6.596510 42 H 4.924981 6.232507 2.333622 3.303745 4.066248 43 H 3.900414 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369766 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595853 2.432227 1.441545 4.672797 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509559 3.317559 2.959309 4.649678 12.066934 16 C 4.494834 3.862989 3.571513 5.576882 12.913332 17 C 5.211343 4.490628 4.564289 6.614755 13.696631 18 C 5.916270 4.716986 5.058541 6.857720 13.673020 19 C 5.891120 4.249523 4.619973 6.147191 12.909623 20 C 5.220411 3.514642 3.596923 5.048990 12.122314 21 C 5.778381 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845285 4.850235 1.341384 8.902516 23 C 8.458728 7.972392 6.809352 2.306046 7.773524 24 C 8.870984 8.025436 7.000421 1.339857 6.859776 25 C 10.293289 9.334204 8.364090 2.437734 5.388475 26 C 11.284649 10.497424 9.447298 3.717824 4.831630 27 C 12.604312 11.720440 10.715314 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060873 2.592660 29 C 12.174542 10.901876 10.111785 4.216135 3.510809 30 C 10.805632 9.580212 8.760988 2.831092 4.832448 31 C 14.420690 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582671 14.003392 34 H 4.305897 4.218043 3.692688 5.782718 13.141485 35 H 6.755704 5.620036 6.071331 7.777068 14.334175 36 H 6.287981 4.768023 4.186308 2.555839 9.728229 37 H 9.172985 8.867972 7.653214 3.343001 7.712457 38 H 11.127900 10.554927 9.419915 4.077539 5.630212 39 H 13.398761 12.623517 11.570671 5.822841 3.490125 40 H 12.675678 11.249449 10.565020 4.854162 3.493736 41 H 10.216310 8.837358 8.123594 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985972 43 H 3.978142 3.230268 2.077207 4.557009 11.819888 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549529 0.000000 15 C 4.198698 3.790629 2.563973 1.566392 0.000000 16 C 4.362757 3.991649 3.596469 2.567885 1.398679 17 C 4.869645 4.998116 4.741321 3.840001 2.400691 18 C 5.271771 5.756930 5.124989 4.370419 2.804035 19 C 5.099179 5.589141 4.446906 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430426 22 C 6.838993 5.521062 3.569080 2.569769 3.619823 23 C 8.822639 7.171286 5.628097 4.733370 5.849134 24 C 9.028175 7.603023 5.678258 4.793892 5.765767 25 C 10.392043 9.027906 6.997614 6.163234 7.040831 26 C 11.497050 9.992707 8.115880 7.297789 8.250206 27 C 12.763916 11.316018 9.351891 8.557746 9.446311 28 C 13.032820 11.759545 9.612706 8.841934 9.599240 29 C 12.075621 10.958814 8.695188 7.937882 8.588063 30 C 10.732331 9.589077 7.354143 6.564347 7.257467 31 C 14.406600 13.167402 10.985184 10.236566 10.953093 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149142 1.080256 2.850307 3.380805 4.185049 34 H 4.502202 3.759280 3.830986 2.794921 2.180044 35 H 6.068136 6.719807 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901352 2.194710 2.670790 37 H 9.645554 7.885972 6.538919 5.679022 6.811413 38 H 11.467098 9.825386 8.158846 7.344658 8.389091 39 H 13.629048 12.098282 10.231571 9.445042 10.377946 40 H 12.468679 11.501545 9.148518 8.431838 8.959590 41 H 10.031625 9.050668 6.721156 5.953510 6.521995 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269158 2.997266 22 C 4.494696 5.664280 6.085209 5.482615 4.292115 23 C 6.438193 7.627960 8.226867 7.786928 6.663115 24 C 6.546293 7.628628 7.996231 7.389757 6.305839 25 C 7.851460 8.844168 9.091495 8.425197 7.419270 26 C 8.971474 9.999846 10.340916 9.744413 8.730627 27 C 10.197268 11.162497 11.412451 10.772584 9.815308 28 C 10.436834 11.301125 11.380247 10.647152 9.770814 29 C 9.498062 10.298785 10.263137 9.458789 8.623680 30 C 8.172624 9.030988 9.063674 8.276997 7.373232 31 C 11.796527 12.612676 12.630420 11.878253 11.054367 32 H 5.019126 5.267995 5.524104 5.423186 5.115721 33 H 4.320201 5.469376 6.374489 6.256837 5.257062 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860827 4.851588 3.900912 2.689138 37 H 7.295576 8.490845 9.168640 8.799754 7.691589 38 H 9.014671 10.111200 10.590604 10.082408 9.026390 39 H 11.077587 12.066666 12.377261 11.780135 10.812038 40 H 9.915033 10.618366 10.442241 9.574043 8.829550 41 H 7.509167 8.299775 8.218572 7.358152 6.492676 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281869 6.618387 7.223213 8.667979 34 H 3.876919 4.599330 6.246390 6.584636 7.954140 35 H 6.016417 7.075051 9.163555 8.899608 9.932467 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167591 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955107 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894955 6.102214 5.911077 7.105123 43 H 2.769089 3.485391 5.213511 5.386456 6.700243 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504145 13.754803 13.975427 12.974614 11.645446 33 H 9.518882 10.870264 11.429835 10.739393 9.370657 34 H 8.958998 10.240253 10.620556 9.795371 8.450043 35 H 11.177427 12.202403 12.116716 10.983384 9.839431 36 H 6.256684 7.328339 7.316422 6.222818 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309300 9.459299 9.569010 8.549025 7.262268 43 H 7.710102 8.960126 9.318273 8.507803 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848285 4.165003 0.000000 34 H 12.007164 5.231225 3.863904 0.000000 35 H 13.322945 6.174354 7.359775 4.265505 0.000000 36 H 8.633610 6.800869 5.438370 4.512119 5.830690 37 H 6.603564 10.700540 7.227253 6.994572 10.089693 38 H 4.578616 12.503838 9.247982 8.872539 11.455963 39 H 2.673208 14.639033 11.586614 11.052226 13.168252 40 H 2.675695 13.317650 11.369120 10.312952 11.104165 41 H 4.596226 10.899093 8.944101 7.900995 8.981259 42 H 10.891999 4.586983 3.832676 4.533059 6.145959 43 H 10.692602 5.132249 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113444 4.803565 4.303037 4.959897 2.478971 42 H 2.677659 7.076572 8.482661 10.392349 8.886124 43 H 3.315434 6.043046 7.672731 9.782170 9.039126 41 42 43 41 H 0.000000 42 H 6.522847 0.000000 43 H 6.670708 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708006271 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000057 0.000033 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1907 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2719 2490. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 0.000000046 0.000000066 2 9 -0.000001248 -0.000000322 0.000000585 3 9 -0.000000689 -0.000000024 -0.000000295 4 8 -0.000000296 -0.000000010 -0.000000046 5 1 -0.000000340 -0.000000086 0.000000123 6 7 -0.000001110 0.000000048 -0.000000628 7 7 -0.000001032 0.000000089 -0.000000616 8 7 -0.000000753 0.000000083 -0.000000572 9 7 0.000000393 0.000000033 0.000000145 10 7 0.000001959 0.000000124 0.000000477 11 6 -0.000001241 -0.000000045 -0.000000670 12 6 -0.000000805 0.000000048 -0.000000618 13 6 -0.000000433 0.000000114 -0.000000544 14 6 -0.000000410 -0.000000065 -0.000000173 15 6 -0.000000693 -0.000000025 -0.000000027 16 6 -0.000000813 -0.000000213 0.000000263 17 6 -0.000001086 -0.000000271 0.000000364 18 6 -0.000001205 -0.000000243 0.000000312 19 6 -0.000001000 -0.000000137 0.000000152 20 6 -0.000000710 -0.000000081 0.000000047 21 6 -0.000000114 0.000000066 -0.000000029 22 6 0.000000179 -0.000000047 -0.000000085 23 6 0.000000694 0.000000053 0.000000177 24 6 0.000000701 0.000000037 0.000000096 25 6 0.000000965 0.000000042 0.000000196 26 6 0.000001245 0.000000097 0.000000319 27 6 0.000001518 0.000000091 0.000000314 28 6 0.000001468 0.000000127 0.000000386 29 6 0.000001196 0.000000041 0.000000281 30 6 0.000000928 0.000000100 0.000000246 31 6 0.000001765 0.000000082 0.000000345 32 1 -0.000001484 0.000000020 -0.000000730 33 1 -0.000000611 0.000000068 -0.000000546 34 1 -0.000000764 -0.000000180 0.000000232 35 1 -0.000001350 -0.000000293 0.000000481 36 1 -0.000000149 0.000000001 -0.000000122 37 1 0.000000885 0.000000080 0.000000199 38 1 0.000001293 0.000000093 0.000000290 39 1 0.000001752 0.000000110 0.000000396 40 1 0.000001161 0.000000073 0.000000270 41 1 0.000000704 0.000000044 0.000000163 42 1 -0.000000526 0.000000096 -0.000000593 43 1 -0.000000277 0.000000132 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000622 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 0.000000018 Search for a local minimum. Step number 55 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 55 DE= 1.18D-11 DEPred=-4.90D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00314 0.00401 0.00587 0.00879 Eigenvalues --- 0.01196 0.01510 0.01530 0.01699 0.01786 Eigenvalues --- 0.01813 0.01846 0.01896 0.02028 0.02064 Eigenvalues --- 0.02064 0.02103 0.02127 0.02132 0.02169 Eigenvalues --- 0.02169 0.02179 0.02201 0.02208 0.02242 Eigenvalues --- 0.02299 0.02384 0.02423 0.02471 0.02511 Eigenvalues --- 0.02537 0.03913 0.04651 0.04757 0.05468 Eigenvalues --- 0.05648 0.06273 0.06586 0.07234 0.07429 Eigenvalues --- 0.07684 0.08381 0.09410 0.11941 0.12657 Eigenvalues --- 0.15092 0.15734 0.15853 0.15904 0.15966 Eigenvalues --- 0.15989 0.16004 0.16006 0.16032 0.16087 Eigenvalues --- 0.16240 0.16550 0.18780 0.20818 0.22036 Eigenvalues --- 0.22635 0.22960 0.23150 0.23580 0.23762 Eigenvalues --- 0.23918 0.24262 0.24388 0.24762 0.24964 Eigenvalues --- 0.25070 0.25142 0.25461 0.25810 0.26164 Eigenvalues --- 0.27342 0.28557 0.31839 0.33316 0.34294 Eigenvalues --- 0.34409 0.34685 0.34968 0.35210 0.35320 Eigenvalues --- 0.35356 0.35380 0.35445 0.35550 0.35784 Eigenvalues --- 0.35835 0.35949 0.36424 0.36787 0.39758 Eigenvalues --- 0.40243 0.40866 0.41211 0.41778 0.42397 Eigenvalues --- 0.43012 0.43652 0.44563 0.45496 0.45637 Eigenvalues --- 0.46388 0.46499 0.46688 0.46917 0.48711 Eigenvalues --- 0.49234 0.50327 0.51505 0.51799 0.52176 Eigenvalues --- 0.53349 0.54227 0.54478 0.55668 0.56942 Eigenvalues --- 0.59835 0.66389 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.76321718D-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: 0.41977 0.58023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002393 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 -0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 -0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 -0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 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2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 -0.00000 0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 -0.00000 0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 -0.00000 0.00000 2.04189 A45 2.01028 -0.00000 -0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 -0.00000 0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 -0.00000 0.00000 2.19058 A48 2.12513 -0.00000 -0.00000 0.00000 -0.00000 2.12513 A49 1.94879 0.00000 -0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 -0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 0.00000 -0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 -0.00000 0.00000 2.12308 A56 2.08069 0.00000 -0.00000 0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 -0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 -0.00000 0.00000 2.10565 A59 2.10843 0.00000 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0.07240 -0.00000 -0.00000 0.00000 -0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 0.00000 3.14046 D60 -0.05739 0.00000 0.00000 -0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 -0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 -0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 -0.00000 0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 -0.00000 0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 -0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 -0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 -0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 -0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D79 -3.08236 -0.00000 -0.00004 -0.00000 -0.00004 -3.08240 D80 0.05936 -0.00000 -0.00004 -0.00000 -0.00004 0.05932 D81 0.07017 -0.00000 -0.00004 0.00000 -0.00004 0.07013 D82 -3.07129 -0.00000 -0.00004 0.00000 -0.00004 -3.07133 D83 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.043366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190081 5.349957 7.722739 2 9 0 -0.346563 7.424123 1.450544 3 9 0 2.945772 10.164499 4.810110 4 8 0 2.716806 5.927495 5.037833 5 1 0 1.769453 5.740042 4.989397 6 7 0 5.184292 6.078384 1.635294 7 7 0 4.918870 8.143406 2.522917 8 7 0 4.749766 7.192668 3.469664 9 7 0 1.877534 7.722022 8.748460 10 7 0 -0.094218 9.155845 15.951769 11 6 0 5.177050 7.424503 1.445420 12 6 0 4.907401 5.971743 2.921930 13 6 0 4.409613 7.546444 4.825094 14 6 0 2.907864 7.320051 5.132565 15 6 0 2.009286 8.103229 4.116311 16 6 0 1.192926 7.401869 3.223029 17 6 0 0.433629 8.113242 2.305090 18 6 0 0.410124 9.510207 2.292658 19 6 0 1.248927 10.190770 3.153993 20 6 0 2.043156 9.495835 4.024220 21 6 0 2.555600 7.840712 6.469946 22 6 0 2.199207 7.118595 7.594462 23 6 0 1.758212 5.498296 9.347337 24 6 0 1.637115 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078295 6.427243 12.140655 27 6 0 0.727807 6.896011 13.397102 28 6 0 0.562308 8.272385 13.604355 29 6 0 0.751948 9.170816 12.544489 30 6 0 1.101810 8.691518 11.292749 31 6 0 0.200314 8.759816 14.899014 32 1 0 5.373551 7.889664 0.488791 33 1 0 4.812874 5.059329 3.492471 34 1 0 1.173327 6.319309 3.182826 35 1 0 -0.308285 10.011703 1.644779 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603944 4.615615 9.953053 38 1 0 1.206808 5.359113 12.003169 39 1 0 0.583126 6.203138 14.218651 40 1 0 0.623817 10.235383 12.707510 41 1 0 1.249813 9.378444 10.467180 42 1 0 4.665285 8.594505 4.965616 43 1 0 4.990891 6.931026 5.516171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076521 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822968 5.695217 5.637975 4.205773 4.798500 7 N 6.502907 5.421451 3.634444 4.010506 4.666745 8 N 5.294924 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635112 4.755779 4.206359 4.250939 10 N 9.349852 14.606439 11.592907 11.723400 11.632480 11 C 7.254685 5.523615 4.879274 4.604266 5.197008 12 C 5.551416 5.646107 4.999242 3.045934 3.764946 13 C 4.259956 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530702 16 C 5.045003 2.347813 3.636403 2.790968 2.492811 17 C 6.330228 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722550 3.619622 2.371223 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657478 4.193746 2.867573 2.978500 23 C 1.687552 8.396322 6.615904 4.435643 4.364654 24 C 2.561937 8.533845 6.079128 4.901184 4.869136 25 C 3.993163 9.758231 7.082281 6.360725 6.305101 26 C 4.681303 10.830626 8.437503 7.306473 7.217371 27 C 6.060274 12.006391 9.451922 8.647052 8.550486 28 C 6.766360 12.217230 9.305898 9.139237 9.060213 29 C 6.317948 11.284205 8.100673 8.410094 8.359722 30 C 5.009524 10.028612 6.898875 7.026521 6.992082 31 C 8.190557 13.525697 10.549723 10.563979 10.477678 32 H 8.301482 5.819055 5.453695 5.621583 6.153524 33 H 4.985848 6.031708 5.593301 2.745061 3.459272 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164325 7.683781 5.207579 5.092113 38 H 4.391923 10.864397 8.823595 7.149759 7.046608 39 H 6.745895 12.860003 10.478317 9.429527 9.316704 40 H 7.153217 11.643200 8.231976 9.042259 9.004990 41 H 4.964349 9.363093 5.957903 6.598403 6.596523 42 H 4.924983 6.232508 2.333622 3.303745 4.066247 43 H 3.900418 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796472 14.315426 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377074 15 C 4.509557 3.317559 2.959309 4.649676 12.066930 16 C 4.494832 3.862990 3.571513 5.576879 12.913327 17 C 5.211340 4.490628 4.564289 6.614752 13.696624 18 C 5.916267 4.716986 5.058540 6.857717 13.673012 19 C 5.891117 4.249522 4.619972 6.147189 12.909616 20 C 5.220409 3.514641 3.596922 5.048989 12.122309 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458731 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000424 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284659 10.497434 9.447309 3.717825 4.831630 27 C 12.604321 11.720449 10.715325 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174537 10.901868 10.111779 4.216134 3.510809 30 C 10.805626 9.580205 8.760981 2.831090 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582673 14.003397 34 H 4.305895 4.218044 3.692688 5.782716 13.141481 35 H 6.755701 5.620036 6.071330 7.777064 14.334165 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172988 8.867974 7.653217 3.343001 7.712460 38 H 11.127918 10.554946 9.419935 4.077541 5.630212 39 H 13.398775 12.623531 11.570686 5.822842 3.490125 40 H 12.675668 11.249435 10.565007 4.854160 3.493737 41 H 10.216298 8.837342 8.123578 2.468150 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557012 11.819893 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741322 3.840001 2.400691 18 C 5.271770 5.756927 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556524 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849132 24 C 9.028177 7.603026 5.678262 4.793892 5.765765 25 C 10.392045 9.027909 6.997617 6.163234 7.040828 26 C 11.497059 9.992719 8.115893 7.297791 8.250199 27 C 12.763925 11.316029 9.351903 8.557747 9.446304 28 C 13.032821 11.759549 9.612708 8.841934 9.599236 29 C 12.075615 10.958810 8.695180 7.937880 8.588064 30 C 10.732324 9.589072 7.354135 6.564344 7.257469 31 C 14.406600 13.167404 10.985186 10.236565 10.953089 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759279 3.830986 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885975 6.538922 5.679022 6.811411 38 H 11.467115 9.825406 8.158869 7.344663 8.389081 39 H 13.629061 12.098298 10.231588 9.445045 10.377936 40 H 12.468667 11.501535 9.148504 8.431834 8.959593 41 H 10.031611 9.050655 6.721138 5.953506 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085207 5.482614 4.292114 23 C 6.438189 7.627955 8.226862 7.786924 6.663113 24 C 6.546289 7.628623 7.996226 7.389754 6.305837 25 C 7.851456 8.844162 9.091489 8.425192 7.419267 26 C 8.971460 9.999827 10.340898 9.744401 8.730620 27 C 10.197254 11.162479 11.412433 10.772571 9.815301 28 C 10.436829 11.301118 11.380239 10.647146 9.770809 29 C 9.498066 10.298791 10.263142 9.458791 8.623679 30 C 8.172630 9.030996 9.063681 8.277001 7.373233 31 C 11.796522 12.612668 12.630412 11.878246 11.054362 32 H 5.019126 5.267994 5.524103 5.423183 5.115719 33 H 4.320198 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851589 3.900913 2.689138 37 H 7.295572 8.490840 9.168636 8.799751 7.691587 38 H 9.014650 10.111171 10.590577 10.082391 9.026382 39 H 11.077569 12.066640 12.377235 11.780117 10.812029 40 H 9.915043 10.618380 10.442255 9.574050 8.829551 41 H 7.509182 8.299796 8.218592 7.358165 6.492681 42 H 4.064022 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023061 11.367626 33 H 4.657975 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599328 6.246387 6.584633 7.954136 35 H 6.016417 7.075049 9.163550 8.899602 9.932460 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212418 4.849468 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955102 6.191889 5.917569 4.626287 3.406673 41 H 4.477453 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105126 43 H 2.769090 3.485394 5.213517 5.386462 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504153 13.754810 13.975427 12.974608 11.645439 33 H 9.518895 10.870276 11.429840 10.739390 9.370652 34 H 8.958984 10.240240 10.620552 9.795377 8.450050 35 H 11.177404 12.202382 12.116708 10.983390 9.839439 36 H 6.256686 7.328340 7.316420 6.222813 4.923653 37 H 2.888582 4.222475 5.271525 5.309547 4.319712 38 H 1.084583 2.129447 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309314 9.459311 9.569012 8.549015 7.262256 43 H 7.710123 8.960144 9.318278 8.507794 7.182836 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848289 4.165003 0.000000 34 H 12.007160 5.231225 3.863901 0.000000 35 H 13.322936 6.174352 7.359772 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830691 37 H 6.603567 10.700542 7.227257 6.994568 10.089688 38 H 4.578616 12.503853 9.248003 8.872517 11.455931 39 H 2.673208 14.639044 11.586631 11.052207 13.168221 40 H 2.675695 13.317638 11.369111 10.312963 11.104182 41 H 4.596226 10.899080 8.944089 7.901011 8.981283 42 H 10.892001 4.586983 3.832677 4.533060 6.145959 43 H 10.692606 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613387 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113435 4.803569 4.303037 4.959897 2.478970 42 H 2.677658 7.076574 8.482687 10.392368 8.886106 43 H 3.315434 6.043050 7.672766 9.782197 9.039108 41 42 43 41 H 0.000000 42 H 6.522823 0.000000 43 H 6.670683 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708904422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2680. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2869 538. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 0.000000024 0.000000053 2 9 -0.000001233 -0.000000318 0.000000579 3 9 -0.000000659 -0.000000026 -0.000000268 4 8 -0.000000319 -0.000000025 -0.000000083 5 1 -0.000000315 -0.000000078 0.000000145 6 7 -0.000001101 0.000000018 -0.000000651 7 7 -0.000001041 0.000000033 -0.000000633 8 7 -0.000000749 0.000000054 -0.000000586 9 7 0.000000419 0.000000021 0.000000060 10 7 0.000001959 0.000000121 0.000000471 11 6 -0.000001231 0.000000055 -0.000000688 12 6 -0.000000817 0.000000076 -0.000000557 13 6 -0.000000464 0.000000077 -0.000000517 14 6 -0.000000392 -0.000000008 -0.000000148 15 6 -0.000000663 -0.000000071 0.000000028 16 6 -0.000000834 -0.000000171 0.000000219 17 6 -0.000001087 -0.000000254 0.000000368 18 6 -0.000001175 -0.000000247 0.000000343 19 6 -0.000001003 -0.000000174 0.000000153 20 6 -0.000000768 -0.000000072 -0.000000026 21 6 -0.000000122 0.000000009 -0.000000085 22 6 0.000000182 0.000000037 0.000000000 23 6 0.000000683 0.000000048 0.000000158 24 6 0.000000686 0.000000065 0.000000140 25 6 0.000000966 0.000000064 0.000000212 26 6 0.000001274 0.000000084 0.000000276 27 6 0.000001529 0.000000089 0.000000349 28 6 0.000001482 0.000000096 0.000000338 29 6 0.000001177 0.000000079 0.000000264 30 6 0.000000921 0.000000057 0.000000207 31 6 0.000001741 0.000000115 0.000000430 32 1 -0.000001480 0.000000016 -0.000000746 33 1 -0.000000617 0.000000071 -0.000000533 34 1 -0.000000768 -0.000000176 0.000000262 35 1 -0.000001357 -0.000000309 0.000000487 36 1 -0.000000154 0.000000012 -0.000000132 37 1 0.000000884 0.000000048 0.000000218 38 1 0.000001308 0.000000088 0.000000284 39 1 0.000001758 0.000000112 0.000000405 40 1 0.000001148 0.000000071 0.000000273 41 1 0.000000693 0.000000044 0.000000155 42 1 -0.000000507 0.000000102 -0.000000599 43 1 -0.000000281 0.000000143 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000622 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 0.000000009 Search for a local minimum. Step number 56 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 56 DE= -1.09D-11 DEPred=-6.04D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00309 0.00402 0.00582 0.00871 Eigenvalues --- 0.01199 0.01508 0.01530 0.01697 0.01786 Eigenvalues --- 0.01814 0.01864 0.01891 0.02028 0.02064 Eigenvalues --- 0.02064 0.02095 0.02127 0.02132 0.02167 Eigenvalues --- 0.02169 0.02179 0.02201 0.02207 0.02247 Eigenvalues --- 0.02296 0.02383 0.02422 0.02471 0.02511 Eigenvalues --- 0.02539 0.03915 0.04650 0.04753 0.05463 Eigenvalues --- 0.05640 0.06298 0.06584 0.07210 0.07415 Eigenvalues --- 0.07677 0.08381 0.09399 0.11856 0.12641 Eigenvalues --- 0.15052 0.15729 0.15842 0.15905 0.15966 Eigenvalues --- 0.15988 0.16004 0.16006 0.16032 0.16083 Eigenvalues --- 0.16238 0.16543 0.18759 0.20859 0.22035 Eigenvalues --- 0.22634 0.22953 0.23139 0.23569 0.23758 Eigenvalues --- 0.23913 0.24249 0.24386 0.24745 0.24969 Eigenvalues --- 0.25072 0.25138 0.25462 0.25808 0.26134 Eigenvalues --- 0.27336 0.28571 0.31820 0.33313 0.34283 Eigenvalues --- 0.34403 0.34690 0.34969 0.35211 0.35321 Eigenvalues --- 0.35356 0.35379 0.35446 0.35551 0.35782 Eigenvalues --- 0.35831 0.35950 0.36412 0.36790 0.39780 Eigenvalues --- 0.40250 0.40849 0.41344 0.41790 0.42399 Eigenvalues --- 0.42949 0.43569 0.44565 0.45499 0.45609 Eigenvalues --- 0.46427 0.46493 0.46679 0.46915 0.48701 Eigenvalues --- 0.49244 0.50342 0.51514 0.51872 0.52197 Eigenvalues --- 0.53342 0.54229 0.54518 0.55676 0.56926 Eigenvalues --- 0.59832 0.66401 1.26370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.01718160D-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: 0.57021 0.42979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 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 3.35106 0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 0.00000 1.78535 A5 1.91539 0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 0.00000 -0.00000 2.25519 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 0.00000 -0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 0.00000 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3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08240 0.00000 0.00002 0.00000 0.00002 -3.08238 D80 0.05932 0.00000 0.00002 -0.00000 0.00002 0.05934 D81 0.07013 0.00000 0.00002 -0.00000 0.00002 0.07015 D82 -3.07133 0.00000 0.00002 -0.00000 0.00002 -3.07132 D83 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.138262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190074 5.349958 7.722738 2 9 0 -0.346559 7.424131 1.450538 3 9 0 2.945774 10.164500 4.810111 4 8 0 2.716800 5.927496 5.037832 5 1 0 1.769447 5.740044 4.989395 6 7 0 5.184291 6.078379 1.635297 7 7 0 4.918872 8.143401 2.522919 8 7 0 4.749765 7.192664 3.469667 9 7 0 1.877531 7.722022 8.748460 10 7 0 -0.094213 9.155843 15.951772 11 6 0 5.177052 7.424498 1.445423 12 6 0 4.907399 5.971739 2.921933 13 6 0 4.409611 7.546442 4.825096 14 6 0 2.907861 7.320051 5.132565 15 6 0 2.009286 8.103232 4.116309 16 6 0 1.192927 7.401873 3.223025 17 6 0 0.433632 8.113248 2.305085 18 6 0 0.410130 9.510213 2.292654 19 6 0 1.248933 10.190774 3.153991 20 6 0 2.043159 9.495837 4.024219 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199203 7.118596 7.594461 23 6 0 1.758207 5.498296 9.347336 24 6 0 1.637113 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078314 6.427244 12.140660 27 6 0 0.727827 6.896011 13.397107 28 6 0 0.562310 8.272383 13.604356 29 6 0 0.751931 9.170814 12.544487 30 6 0 1.101793 8.691517 11.292745 31 6 0 0.200318 8.759814 14.899016 32 1 0 5.373556 7.889658 0.488794 33 1 0 4.812868 5.059325 3.492474 34 1 0 1.173326 6.319314 3.182822 35 1 0 -0.308277 10.011711 1.644774 36 1 0 2.567368 8.918199 6.597740 37 1 0 1.603937 4.615616 9.953052 38 1 0 1.206842 5.359116 12.003177 39 1 0 0.583161 6.203139 14.218660 40 1 0 0.623786 10.235380 12.707505 41 1 0 1.249781 9.378442 10.467174 42 1 0 4.665285 8.594502 4.965618 43 1 0 4.990887 6.931022 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076524 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822966 5.695217 5.637977 4.205773 4.798500 7 N 6.502906 5.421450 3.634446 4.010505 4.666745 8 N 5.294922 5.486618 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606447 11.592908 11.723400 11.632481 11 C 7.254684 5.523614 4.879276 4.604266 5.197008 12 C 5.551413 5.646106 4.999243 3.045933 3.764946 13 C 4.259955 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068787 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396326 6.615903 4.435643 4.364655 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758237 7.082281 6.360725 6.305102 26 C 4.681302 10.830640 8.437502 7.306473 7.217375 27 C 6.060274 12.006404 9.451921 8.647052 8.550489 28 C 6.766359 12.217237 9.305899 9.139237 9.060214 29 C 6.317947 11.284205 8.100675 8.410094 8.359721 30 C 5.009524 10.028611 6.898876 7.026521 6.992080 31 C 8.190556 13.525705 10.549724 10.563979 10.477679 32 H 8.301481 5.819054 5.453697 5.621583 6.153524 33 H 4.985845 6.031708 5.593301 2.745061 3.459272 34 H 4.752291 2.555676 4.535978 2.444770 1.988623 35 H 8.057006 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164330 7.683780 5.207579 5.092114 38 H 4.391923 10.864416 8.823593 7.149759 7.046614 39 H 6.745894 12.860021 10.478316 9.429527 9.316709 40 H 7.153217 11.643195 8.231979 9.042259 9.004987 41 H 4.964349 9.363085 5.957906 6.598403 6.596518 42 H 4.924982 6.232507 2.333622 3.303745 4.066247 43 H 3.900415 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369765 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649678 12.066933 16 C 4.494831 3.862989 3.571513 5.576882 12.913332 17 C 5.211340 4.490627 4.564288 6.614755 13.696630 18 C 5.916267 4.716985 5.058540 6.857720 13.673019 19 C 5.891118 4.249522 4.619972 6.147191 12.909622 20 C 5.220410 3.514642 3.596923 5.048990 12.122313 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850235 1.341384 8.902515 23 C 8.458728 7.972393 6.809353 2.306046 7.773525 24 C 8.870984 8.025437 7.000422 1.339857 6.859777 25 C 10.293289 9.334205 8.364091 2.437734 5.388475 26 C 11.284653 10.497429 9.447303 3.717824 4.831630 27 C 12.604316 11.720444 10.715319 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060872 2.592660 29 C 12.174539 10.901871 10.111781 4.216135 3.510809 30 C 10.805628 9.580208 8.760983 2.831091 4.832448 31 C 14.420691 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582671 14.003393 34 H 4.305894 4.218043 3.692687 5.782718 13.141486 35 H 6.755701 5.620036 6.071330 7.777068 14.334174 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172985 8.867973 7.653215 3.343001 7.712458 38 H 11.127909 10.554937 9.419925 4.077540 5.630212 39 H 13.398768 12.623524 11.570678 5.822842 3.490125 40 H 12.675671 11.249441 10.565012 4.854161 3.493736 41 H 10.216302 8.837349 8.123584 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985971 43 H 3.978142 3.230267 2.077207 4.557010 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446906 3.861069 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619823 23 C 8.822640 7.171286 5.628098 4.733370 5.849134 24 C 9.028176 7.603023 5.678259 4.793892 5.765767 25 C 10.392044 9.027907 6.997615 6.163234 7.040830 26 C 11.497054 9.992712 8.115887 7.297790 8.250203 27 C 12.763920 11.316023 9.351897 8.557747 9.446308 28 C 13.032821 11.759546 9.612706 8.841934 9.599239 29 C 12.075617 10.958811 8.695183 7.937881 8.588064 30 C 10.732327 9.589073 7.354138 6.564345 7.257469 31 C 14.406599 13.167402 10.985184 10.236566 10.953092 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645554 7.885972 6.538920 5.679022 6.811413 38 H 11.467107 9.825396 8.158858 7.344661 8.389086 39 H 13.629055 12.098289 10.231579 9.445044 10.377942 40 H 12.468672 11.501538 9.148509 8.431836 8.959593 41 H 10.031617 9.050660 6.721145 5.953508 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983977 4.269159 2.997266 22 C 4.494695 5.664280 6.085209 5.482615 4.292115 23 C 6.438193 7.627959 8.226866 7.786927 6.663115 24 C 6.546292 7.628627 7.996230 7.389757 6.305838 25 C 7.851460 8.844167 9.091494 8.425196 7.419270 26 C 8.971468 9.999838 10.340909 9.744408 8.730624 27 C 10.197262 11.162489 11.412444 10.772579 9.815305 28 C 10.436834 11.301124 11.380246 10.647151 9.770812 29 C 9.498067 10.298791 10.263143 9.458792 8.623681 30 C 8.172629 9.030995 9.063681 8.277001 7.373233 31 C 11.796526 12.612675 12.630419 11.878251 11.054365 32 H 5.019126 5.267994 5.524103 5.423185 5.115720 33 H 4.320198 5.469374 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295575 8.490845 9.168640 8.799753 7.691588 38 H 9.014661 10.111186 10.590591 10.082400 9.026386 39 H 11.077579 12.066654 12.377249 11.780127 10.812034 40 H 9.915041 10.618377 10.442252 9.574050 8.829552 41 H 7.509178 8.299790 8.218586 7.358161 6.492680 42 H 4.064021 5.021646 5.107799 4.183485 2.928170 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406353 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611919 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281869 6.618388 7.223214 8.667980 34 H 3.876920 4.599330 6.246390 6.584636 7.954140 35 H 6.016418 7.075051 9.163555 8.899608 9.932467 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911078 7.105124 43 H 2.769089 3.485392 5.213513 5.386458 6.700245 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504149 13.754806 13.975427 12.974611 11.645442 33 H 9.518888 10.870269 11.429836 10.739390 9.370653 34 H 8.958992 10.240248 10.620556 9.795377 8.450049 35 H 11.177418 12.202395 12.116716 10.983392 9.839439 36 H 6.256685 7.328339 7.316421 6.222815 4.923655 37 H 2.888582 4.222474 5.271523 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309307 9.459305 9.569010 8.549019 7.262261 43 H 7.710112 8.960135 9.318274 8.507796 7.182839 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848285 4.165003 0.000000 34 H 12.007164 5.231224 3.863900 0.000000 35 H 13.322944 6.174352 7.359773 4.265505 0.000000 36 H 8.633608 6.800869 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227253 6.994572 10.089693 38 H 4.578616 12.503846 9.247992 8.872529 11.455948 39 H 2.673208 14.639039 11.586622 11.052218 13.168238 40 H 2.675695 13.317643 11.369114 10.312961 11.104179 41 H 4.596226 10.899086 8.944093 7.901006 8.981276 42 H 10.891999 4.586983 3.832677 4.533059 6.145958 43 H 10.692602 5.132248 2.762301 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545357 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482675 10.392359 8.886113 43 H 3.315434 6.043047 7.672749 9.782184 9.039114 41 42 43 41 H 0.000000 42 H 6.522833 0.000000 43 H 6.670692 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708176125 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000015 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2264 170. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 0.000000013 -0.000000014 2 9 -0.000001224 -0.000000306 0.000000591 3 9 -0.000000701 -0.000000072 -0.000000313 4 8 -0.000000325 -0.000000028 -0.000000081 5 1 -0.000000316 -0.000000073 0.000000150 6 7 -0.000001109 -0.000000004 -0.000000627 7 7 -0.000001031 0.000000060 -0.000000653 8 7 -0.000000754 0.000000036 -0.000000606 9 7 0.000000403 0.000000063 0.000000038 10 7 0.000001953 0.000000131 0.000000495 11 6 -0.000001243 0.000000086 -0.000000673 12 6 -0.000000806 0.000000055 -0.000000555 13 6 -0.000000465 0.000000083 -0.000000505 14 6 -0.000000367 -0.000000050 -0.000000170 15 6 -0.000000681 0.000000015 0.000000005 16 6 -0.000000854 -0.000000194 0.000000208 17 6 -0.000001088 -0.000000240 0.000000363 18 6 -0.000001115 -0.000000128 0.000000399 19 6 -0.000000995 -0.000000450 0.000000168 20 6 -0.000000777 0.000000081 -0.000000040 21 6 -0.000000110 0.000000034 -0.000000113 22 6 0.000000188 0.000000024 0.000000017 23 6 0.000000672 0.000000043 0.000000205 24 6 0.000000688 0.000000051 0.000000180 25 6 0.000000968 0.000000067 0.000000209 26 6 0.000001260 0.000000084 0.000000290 27 6 0.000001511 0.000000124 0.000000355 28 6 0.000001476 0.000000123 0.000000361 29 6 0.000001184 0.000000054 0.000000304 30 6 0.000000925 0.000000072 0.000000231 31 6 0.000001767 0.000000075 0.000000334 32 1 -0.000001482 0.000000015 -0.000000747 33 1 -0.000000615 0.000000078 -0.000000538 34 1 -0.000000766 -0.000000185 0.000000264 35 1 -0.000001359 -0.000000322 0.000000496 36 1 -0.000000158 0.000000029 -0.000000131 37 1 0.000000876 0.000000019 0.000000234 38 1 0.000001286 0.000000073 0.000000276 39 1 0.000001736 0.000000107 0.000000392 40 1 0.000001172 0.000000062 0.000000271 41 1 0.000000716 0.000000049 0.000000154 42 1 -0.000000509 0.000000107 -0.000000598 43 1 -0.000000278 0.000000140 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 57 DE= 5.46D-12 DEPred=-2.14D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00042 0.00320 0.00403 0.00607 0.00878 Eigenvalues --- 0.01195 0.01511 0.01533 0.01700 0.01786 Eigenvalues --- 0.01811 0.01833 0.01914 0.02029 0.02064 Eigenvalues --- 0.02064 0.02107 0.02127 0.02133 0.02169 Eigenvalues --- 0.02170 0.02180 0.02201 0.02208 0.02244 Eigenvalues --- 0.02303 0.02385 0.02428 0.02471 0.02513 Eigenvalues --- 0.02536 0.03919 0.04655 0.04757 0.05476 Eigenvalues --- 0.05662 0.06273 0.06587 0.07259 0.07431 Eigenvalues --- 0.07670 0.08382 0.09415 0.11874 0.12655 Eigenvalues --- 0.15134 0.15742 0.15864 0.15903 0.15966 Eigenvalues --- 0.15988 0.16004 0.16006 0.16033 0.16089 Eigenvalues --- 0.16235 0.16539 0.18819 0.20841 0.22037 Eigenvalues --- 0.22639 0.22955 0.23146 0.23581 0.23763 Eigenvalues --- 0.23918 0.24272 0.24394 0.24770 0.24964 Eigenvalues --- 0.25069 0.25144 0.25484 0.25810 0.26174 Eigenvalues --- 0.27358 0.28584 0.31823 0.33337 0.34271 Eigenvalues --- 0.34399 0.34688 0.34969 0.35211 0.35319 Eigenvalues --- 0.35358 0.35381 0.35445 0.35552 0.35787 Eigenvalues --- 0.35841 0.35952 0.36443 0.36791 0.39778 Eigenvalues --- 0.40291 0.40830 0.41228 0.41770 0.42396 Eigenvalues --- 0.42995 0.43660 0.44601 0.45498 0.45650 Eigenvalues --- 0.46382 0.46497 0.46716 0.46921 0.48716 Eigenvalues --- 0.49279 0.50306 0.51530 0.51842 0.52175 Eigenvalues --- 0.53361 0.54229 0.54467 0.55680 0.56956 Eigenvalues --- 0.59862 0.66459 1.26384 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.34264988D-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: 0.31585 0.68415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000773 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 3.35106 0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 -0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 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0.07240 D59 3.14046 0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 -0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 -0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 0.00000 3.13618 D77 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-0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 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=-3.737413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190079 5.349957 7.722739 2 9 0 -0.346563 7.424126 1.450544 3 9 0 2.945774 10.164499 4.810110 4 8 0 2.716805 5.927495 5.037833 5 1 0 1.769452 5.740042 4.989397 6 7 0 5.184291 6.078383 1.635294 7 7 0 4.918870 8.143405 2.522917 8 7 0 4.749766 7.192667 3.469665 9 7 0 1.877534 7.722022 8.748460 10 7 0 -0.094218 9.155844 15.951770 11 6 0 5.177050 7.424502 1.445420 12 6 0 4.907400 5.971742 2.921930 13 6 0 4.409613 7.546443 4.825094 14 6 0 2.907864 7.320051 5.132565 15 6 0 2.009286 8.103230 4.116311 16 6 0 1.192926 7.401870 3.223029 17 6 0 0.433629 8.113244 2.305090 18 6 0 0.410125 9.510209 2.292658 19 6 0 1.248929 10.190771 3.153993 20 6 0 2.043158 9.495835 4.024220 21 6 0 2.555600 7.840712 6.469946 22 6 0 2.199206 7.118595 7.594461 23 6 0 1.758211 5.498296 9.347336 24 6 0 1.637115 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078301 6.427244 12.140657 27 6 0 0.727812 6.896011 13.397104 28 6 0 0.562308 8.272384 13.604355 29 6 0 0.751942 9.170815 12.544488 30 6 0 1.101805 8.691518 11.292747 31 6 0 0.200314 8.759815 14.899014 32 1 0 5.373552 7.889662 0.488791 33 1 0 4.812873 5.059327 3.492471 34 1 0 1.173326 6.319311 3.182825 35 1 0 -0.308283 10.011706 1.644780 36 1 0 2.567371 8.918199 6.597740 37 1 0 1.603942 4.615615 9.953053 38 1 0 1.206819 5.359114 12.003172 39 1 0 0.583136 6.203138 14.218654 40 1 0 0.623807 10.235382 12.707508 41 1 0 1.249803 9.378443 10.467178 42 1 0 4.665286 8.594504 4.965616 43 1 0 4.990891 6.931024 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076521 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453890 4.581670 0.966934 0.000000 6 N 6.822968 5.695218 5.637975 4.205773 4.798500 7 N 6.502907 5.421451 3.634444 4.010505 4.666745 8 N 5.294924 5.486620 3.725986 2.862297 3.647187 9 N 2.603167 7.635112 4.755780 4.206359 4.250939 10 N 9.349852 14.606439 11.592908 11.723400 11.632480 11 C 7.254685 5.523616 4.879274 4.604266 5.197008 12 C 5.551415 5.646108 4.999241 3.045934 3.764946 13 C 4.259956 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347813 3.636403 2.790968 2.492812 17 C 6.330228 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722550 3.619622 2.371222 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657478 4.193747 2.867573 2.978499 23 C 1.687552 8.396322 6.615904 4.435643 4.364654 24 C 2.561937 8.533845 6.079129 4.901184 4.869136 25 C 3.993163 9.758231 7.082281 6.360725 6.305101 26 C 4.681302 10.830628 8.437503 7.306473 7.217372 27 C 6.060274 12.006393 9.451922 8.647052 8.550486 28 C 6.766360 12.217230 9.305899 9.139237 9.060213 29 C 6.317947 11.284203 8.100674 8.410094 8.359721 30 C 5.009524 10.028610 6.898876 7.026521 6.992081 31 C 8.190556 13.525697 10.549724 10.563979 10.477678 32 H 8.301482 5.819056 5.453695 5.621583 6.153524 33 H 4.985848 6.031709 5.593300 2.745061 3.459273 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211804 3.376381 3.650222 37 H 2.420148 9.164325 7.683781 5.207579 5.092113 38 H 4.391923 10.864401 8.823595 7.149759 7.046609 39 H 6.745894 12.860007 10.478318 9.429527 9.316705 40 H 7.153217 11.643196 8.231978 9.042259 9.004989 41 H 4.964349 9.363089 5.957904 6.598403 6.596521 42 H 4.924983 6.232508 2.333622 3.303745 4.066247 43 H 3.900418 6.727622 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111052 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649676 12.066931 16 C 4.494832 3.862990 3.571513 5.576879 12.913327 17 C 5.211341 4.490628 4.564289 6.614752 13.696624 18 C 5.916267 4.716986 5.058540 6.857717 13.673012 19 C 5.891117 4.249522 4.619972 6.147189 12.909617 20 C 5.220409 3.514641 3.596922 5.048989 12.122310 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458731 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000423 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284658 10.497433 9.447308 3.717825 4.831630 27 C 12.604320 11.720448 10.715324 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174538 10.901870 10.111780 4.216134 3.510809 30 C 10.805627 9.580206 8.760982 2.831091 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582673 14.003396 34 H 4.305896 4.218044 3.692689 5.782716 13.141481 35 H 6.755701 5.620036 6.071331 7.777064 14.334165 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172988 8.867974 7.653217 3.343001 7.712459 38 H 11.127916 10.554944 9.419933 4.077541 5.630212 39 H 13.398774 12.623529 11.570685 5.822842 3.490125 40 H 12.675669 11.249437 10.565009 4.854160 3.493737 41 H 10.216299 8.837345 8.123580 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985973 43 H 3.978142 3.230267 2.077207 4.557012 11.819893 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566393 0.000000 16 C 4.362757 3.991647 3.596469 2.567886 1.398679 17 C 4.869644 4.998115 4.741322 3.840001 2.400691 18 C 5.271770 5.756928 5.124989 4.370419 2.804035 19 C 5.099176 5.589139 4.446906 3.861068 2.421162 20 C 4.556524 4.673132 3.168854 2.590402 1.396058 21 C 5.682525 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849132 24 C 9.028177 7.603025 5.678262 4.793892 5.765765 25 C 10.392045 9.027909 6.997617 6.163234 7.040828 26 C 11.497058 9.992717 8.115892 7.297791 8.250199 27 C 12.763924 11.316028 9.351901 8.557747 9.446304 28 C 13.032822 11.759548 9.612708 8.841934 9.599236 29 C 12.075616 10.958810 8.695182 7.937880 8.588063 30 C 10.732325 9.589073 7.354137 6.564345 7.257468 31 C 14.406600 13.167404 10.985186 10.236565 10.953089 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759279 3.830986 2.794922 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885975 6.538922 5.679022 6.811411 38 H 11.467113 9.825404 8.158866 7.344662 8.389082 39 H 13.629060 12.098296 10.231586 9.445044 10.377937 40 H 12.468668 11.501536 9.148506 8.431835 8.959592 41 H 10.031613 9.050657 6.721141 5.953507 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085207 5.482614 4.292114 23 C 6.438190 7.627956 8.226863 7.786925 6.663113 24 C 6.546289 7.628623 7.996226 7.389754 6.305837 25 C 7.851456 8.844162 9.091489 8.425193 7.419268 26 C 8.971462 9.999829 10.340900 9.744402 8.730621 27 C 10.197256 11.162480 11.412435 10.772573 9.815302 28 C 10.436829 11.301118 11.380240 10.647146 9.770810 29 C 9.498065 10.298789 10.263140 9.458790 8.623679 30 C 8.172628 9.030994 9.063679 8.277000 7.373232 31 C 11.796522 12.612669 12.630412 11.878247 11.054362 32 H 5.019126 5.267994 5.524103 5.423183 5.115719 33 H 4.320199 5.469374 6.374487 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851589 3.900913 2.689138 37 H 7.295572 8.490841 9.168637 8.799751 7.691587 38 H 9.014652 10.111174 10.590580 10.082393 9.026383 39 H 11.077571 12.066642 12.377238 11.780119 10.812030 40 H 9.915041 10.618378 10.442252 9.574049 8.829551 41 H 7.509180 8.299793 8.218589 7.358163 6.492680 42 H 4.064022 5.021646 5.107799 4.183485 2.928171 43 H 4.461473 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023061 11.367626 33 H 4.657975 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599328 6.246387 6.584633 7.954136 35 H 6.016417 7.075049 9.163550 8.899603 9.932460 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102218 5.911080 7.105126 43 H 2.769090 3.485394 5.213516 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504152 13.754809 13.975427 12.974609 11.645440 33 H 9.518894 10.870275 11.429840 10.739390 9.370653 34 H 8.958985 10.240241 10.620552 9.795375 8.450048 35 H 11.177407 12.202384 12.116708 10.983389 9.839438 36 H 6.256685 7.328340 7.316420 6.222814 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309313 9.459310 9.569012 8.549017 7.262258 43 H 7.710121 8.960143 9.318278 8.507796 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848289 4.165003 0.000000 34 H 12.007160 5.231226 3.863902 0.000000 35 H 13.322936 6.174353 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512119 5.830691 37 H 6.603567 10.700542 7.227256 6.994568 10.089688 38 H 4.578616 12.503852 9.248001 8.872520 11.455934 39 H 2.673208 14.639043 11.586629 11.052209 13.168224 40 H 2.675695 13.317640 11.369113 10.312961 11.104179 41 H 4.596226 10.899082 8.944091 7.901009 8.981279 42 H 10.892001 4.586983 3.832677 4.533060 6.145959 43 H 10.692606 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482684 10.392366 8.886108 43 H 3.315434 6.043050 7.672762 9.782194 9.039111 41 42 43 41 H 0.000000 42 H 6.522826 0.000000 43 H 6.670687 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708742057 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000011 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2169 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1269. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 0.000000026 0.000000087 2 9 -0.000001235 -0.000000324 0.000000571 3 9 -0.000000633 -0.000000004 -0.000000240 4 8 -0.000000325 -0.000000017 -0.000000075 5 1 -0.000000318 -0.000000083 0.000000142 6 7 -0.000001104 0.000000040 -0.000000650 7 7 -0.000001035 0.000000044 -0.000000641 8 7 -0.000000760 0.000000067 -0.000000574 9 7 0.000000406 0.000000016 0.000000085 10 7 0.000001964 0.000000116 0.000000455 11 6 -0.000001231 0.000000024 -0.000000683 12 6 -0.000000807 0.000000065 -0.000000582 13 6 -0.000000469 0.000000087 -0.000000509 14 6 -0.000000400 -0.000000001 -0.000000163 15 6 -0.000000660 -0.000000120 0.000000032 16 6 -0.000000820 -0.000000171 0.000000230 17 6 -0.000001086 -0.000000247 0.000000378 18 6 -0.000001192 -0.000000281 0.000000326 19 6 -0.000001023 -0.000000079 0.000000127 20 6 -0.000000771 -0.000000129 -0.000000019 21 6 -0.000000120 0.000000007 -0.000000082 22 6 0.000000188 0.000000024 -0.000000004 23 6 0.000000691 0.000000048 0.000000136 24 6 0.000000695 0.000000063 0.000000126 25 6 0.000000965 0.000000059 0.000000210 26 6 0.000001270 0.000000086 0.000000259 27 6 0.000001529 0.000000055 0.000000339 28 6 0.000001489 0.000000080 0.000000320 29 6 0.000001189 0.000000103 0.000000239 30 6 0.000000933 0.000000044 0.000000197 31 6 0.000001723 0.000000139 0.000000494 32 1 -0.000001481 0.000000015 -0.000000737 33 1 -0.000000618 0.000000067 -0.000000529 34 1 -0.000000768 -0.000000167 0.000000264 35 1 -0.000001353 -0.000000308 0.000000487 36 1 -0.000000155 0.000000013 -0.000000134 37 1 0.000000886 0.000000068 0.000000203 38 1 0.000001310 0.000000098 0.000000291 39 1 0.000001761 0.000000114 0.000000411 40 1 0.000001140 0.000000079 0.000000278 41 1 0.000000685 0.000000045 0.000000159 42 1 -0.000000507 0.000000100 -0.000000600 43 1 -0.000000276 0.000000138 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000013 Search for a local minimum. Step number 58 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 58 DE= -4.55D-12 DEPred=-3.74D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00310 0.00404 0.00563 0.00863 Eigenvalues --- 0.01198 0.01507 0.01529 0.01695 0.01786 Eigenvalues --- 0.01814 0.01873 0.01888 0.02029 0.02064 Eigenvalues --- 0.02065 0.02094 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02180 0.02201 0.02207 0.02255 Eigenvalues --- 0.02296 0.02384 0.02423 0.02470 0.02510 Eigenvalues --- 0.02540 0.03922 0.04651 0.04754 0.05463 Eigenvalues --- 0.05644 0.06305 0.06581 0.07218 0.07406 Eigenvalues --- 0.07665 0.08381 0.09392 0.11792 0.12636 Eigenvalues --- 0.15021 0.15728 0.15838 0.15902 0.15968 Eigenvalues --- 0.15988 0.16004 0.16006 0.16032 0.16082 Eigenvalues --- 0.16239 0.16555 0.18750 0.20888 0.22035 Eigenvalues --- 0.22635 0.22951 0.23127 0.23574 0.23761 Eigenvalues --- 0.23910 0.24230 0.24392 0.24735 0.24974 Eigenvalues --- 0.25069 0.25134 0.25474 0.25807 0.26128 Eigenvalues --- 0.27329 0.28586 0.31805 0.33312 0.34281 Eigenvalues --- 0.34397 0.34691 0.34969 0.35211 0.35322 Eigenvalues --- 0.35356 0.35379 0.35446 0.35552 0.35783 Eigenvalues --- 0.35838 0.35948 0.36417 0.36799 0.39801 Eigenvalues --- 0.40266 0.40852 0.41435 0.41818 0.42408 Eigenvalues --- 0.42944 0.43554 0.44561 0.45501 0.45577 Eigenvalues --- 0.46438 0.46499 0.46684 0.46905 0.48673 Eigenvalues --- 0.49286 0.50329 0.51502 0.51876 0.52207 Eigenvalues --- 0.53345 0.54227 0.54535 0.55685 0.56917 Eigenvalues --- 0.59839 0.66436 1.26362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.53531174D-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: 0.65356 0.34644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 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 3.35106 -0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 0.00000 0.00000 -0.00000 0.00000 -3.08239 D80 0.05933 0.00000 0.00000 -0.00000 0.00000 0.05933 D81 0.07014 0.00000 0.00000 -0.00000 0.00000 0.07014 D82 -3.07133 0.00000 0.00000 -0.00000 0.00000 -3.07132 D83 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 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=-7.417521D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190077 5.349958 7.722739 2 9 0 -0.346561 7.424128 1.450541 3 9 0 2.945773 10.164500 4.810110 4 8 0 2.716802 5.927495 5.037833 5 1 0 1.769450 5.740043 4.989396 6 7 0 5.184291 6.078381 1.635296 7 7 0 4.918871 8.143403 2.522918 8 7 0 4.749766 7.192666 3.469666 9 7 0 1.877532 7.722022 8.748460 10 7 0 -0.094216 9.155844 15.951771 11 6 0 5.177051 7.424500 1.445422 12 6 0 4.907400 5.971741 2.921932 13 6 0 4.409612 7.546443 4.825095 14 6 0 2.907862 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116310 16 6 0 1.192926 7.401871 3.223027 17 6 0 0.433631 8.113245 2.305087 18 6 0 0.410128 9.510211 2.292656 19 6 0 1.248930 10.190772 3.153992 20 6 0 2.043158 9.495836 4.024220 21 6 0 2.555598 7.840712 6.469945 22 6 0 2.199205 7.118595 7.594461 23 6 0 1.758210 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078306 6.427244 12.140658 27 6 0 0.727818 6.896011 13.397105 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751938 9.170815 12.544488 30 6 0 1.101801 8.691517 11.292747 31 6 0 0.200316 8.759815 14.899015 32 1 0 5.373554 7.889661 0.488792 33 1 0 4.812871 5.059326 3.492472 34 1 0 1.173326 6.319312 3.182823 35 1 0 -0.308280 10.011708 1.644776 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603941 4.615615 9.953053 38 1 0 1.206827 5.359114 12.003173 39 1 0 0.583145 6.203138 14.218656 40 1 0 0.623800 10.235381 12.707507 41 1 0 1.249795 9.378443 10.467177 42 1 0 4.665285 8.594503 4.965617 43 1 0 4.990889 6.931024 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822967 5.695217 5.637976 4.205773 4.798500 7 N 6.502906 5.421450 3.634445 4.010505 4.666745 8 N 5.294923 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635114 4.755779 4.206359 4.250939 10 N 9.349852 14.606444 11.592908 11.723400 11.632480 11 C 7.254685 5.523614 4.879275 4.604266 5.197008 12 C 5.551414 5.646107 4.999242 3.045934 3.764946 13 C 4.259955 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045004 2.347813 3.636403 2.790968 2.492812 17 C 6.330230 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068787 4.830562 19 C 6.722551 3.619622 2.371222 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657479 4.193746 2.867573 2.978500 23 C 1.687552 8.396325 6.615904 4.435643 4.364655 24 C 2.561937 8.533847 6.079128 4.901184 4.869136 25 C 3.993163 9.758234 7.082281 6.360725 6.305101 26 C 4.681302 10.830634 8.437502 7.306473 7.217373 27 C 6.060274 12.006398 9.451922 8.647052 8.550487 28 C 6.766360 12.217234 9.305899 9.139237 9.060213 29 C 6.317947 11.284205 8.100674 8.410094 8.359721 30 C 5.009524 10.028612 6.898876 7.026521 6.992080 31 C 8.190556 13.525701 10.549724 10.563979 10.477678 32 H 8.301482 5.819055 5.453696 5.621583 6.153524 33 H 4.985846 6.031708 5.593301 2.745061 3.459273 34 H 4.752290 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164328 7.683781 5.207579 5.092113 38 H 4.391923 10.864408 8.823594 7.149759 7.046611 39 H 6.745894 12.860013 10.478317 9.429527 9.316706 40 H 7.153217 11.643197 8.231978 9.042259 9.004988 41 H 4.964349 9.363089 5.957905 6.598403 6.596520 42 H 4.924982 6.232507 2.333622 3.303745 4.066247 43 H 3.900416 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941519 6.032878 0.000000 10 N 15.565824 14.369766 13.532227 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796471 14.315424 13 C 3.595852 2.432227 1.441545 4.672799 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066932 16 C 4.494832 3.862989 3.571513 5.576881 12.913330 17 C 5.211340 4.490628 4.564289 6.614753 13.696628 18 C 5.916267 4.716985 5.058540 6.857719 13.673016 19 C 5.891117 4.249522 4.619972 6.147190 12.909619 20 C 5.220410 3.514642 3.596922 5.048990 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902515 23 C 8.458729 7.972393 6.809354 2.306046 7.773525 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334205 8.364092 2.437734 5.388475 26 C 11.284656 10.497431 9.447306 3.717824 4.831630 27 C 12.604318 11.720446 10.715322 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060872 2.592660 29 C 12.174538 10.901870 10.111780 4.216134 3.510809 30 C 10.805627 9.580206 8.760982 2.831091 4.832448 31 C 14.420691 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305895 4.218043 3.692688 5.782717 13.141484 35 H 6.755701 5.620036 6.071330 7.777067 14.334170 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172986 8.867974 7.653216 3.343001 7.712459 38 H 11.127913 10.554941 9.419930 4.077540 5.630212 39 H 13.398771 12.623527 11.570682 5.822842 3.490125 40 H 12.675670 11.249438 10.565010 4.854160 3.493737 41 H 10.216300 8.837346 8.123581 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557011 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861068 2.421162 20 C 4.556525 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838994 5.521062 3.569081 2.569769 3.619822 23 C 8.822641 7.171288 5.628099 4.733370 5.849133 24 C 9.028176 7.603024 5.678260 4.793892 5.765766 25 C 10.392045 9.027908 6.997616 6.163234 7.040829 26 C 11.497057 9.992715 8.115890 7.297791 8.250201 27 C 12.763922 11.316026 9.351899 8.557747 9.446306 28 C 13.032821 11.759547 9.612707 8.841934 9.599238 29 C 12.075616 10.958810 8.695182 7.937880 8.588064 30 C 10.732325 9.589073 7.354137 6.564345 7.257469 31 C 14.406600 13.167403 10.985185 10.236565 10.953091 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885974 6.538921 5.679022 6.811412 38 H 11.467110 9.825401 8.158863 7.344662 8.389084 39 H 13.629057 12.098293 10.231583 9.445044 10.377939 40 H 12.468669 11.501537 9.148507 8.431835 8.959593 41 H 10.031615 9.050658 6.721142 5.953507 6.522001 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269158 2.997266 22 C 4.494695 5.664279 6.085209 5.482615 4.292115 23 C 6.438191 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628626 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091492 8.425195 7.419269 26 C 8.971465 9.999833 10.340904 9.744405 8.730622 27 C 10.197259 11.162485 11.412439 10.772576 9.815304 28 C 10.436832 11.301122 11.380243 10.647149 9.770811 29 C 9.498067 10.298791 10.263142 9.458792 8.623680 30 C 8.172630 9.030995 9.063681 8.277001 7.373233 31 C 11.796524 12.612672 12.630416 11.878249 11.054364 32 H 5.019126 5.267994 5.524102 5.423184 5.115719 33 H 4.320198 5.469373 6.374487 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689139 37 H 7.295574 8.490843 9.168639 8.799752 7.691588 38 H 9.014656 10.111179 10.590585 10.082396 9.026384 39 H 11.077574 12.066648 12.377243 11.780123 10.812032 40 H 9.915042 10.618379 10.442254 9.574050 8.829552 41 H 7.509180 8.299793 8.218589 7.358163 6.492681 42 H 4.064021 5.021646 5.107799 4.183485 2.928170 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023060 11.367625 33 H 4.657975 5.281870 6.618389 7.223216 8.667981 34 H 3.876919 4.599329 6.246389 6.584635 7.954138 35 H 6.016417 7.075050 9.163553 8.899606 9.932464 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943199 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911079 7.105125 43 H 2.769090 3.485393 5.213515 5.386459 6.700247 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504151 13.754808 13.975427 12.974609 11.645441 33 H 9.518891 10.870272 11.429838 10.739390 9.370653 34 H 8.958989 10.240245 10.620554 9.795376 8.450049 35 H 11.177412 12.202389 12.116712 10.983391 9.839440 36 H 6.256685 7.328340 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459308 9.569011 8.549018 7.262259 43 H 7.710117 8.960139 9.318276 8.507795 7.182837 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007162 5.231225 3.863901 0.000000 35 H 13.322941 6.174352 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227255 6.994570 10.089691 38 H 4.578616 12.503849 9.247997 8.872524 11.455940 39 H 2.673208 14.639041 11.586626 11.052213 13.168231 40 H 2.675695 13.317641 11.369113 10.312962 11.104180 41 H 4.596226 10.899083 8.944092 7.901008 8.981279 42 H 10.892000 4.586983 3.832677 4.533059 6.145959 43 H 10.692604 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482680 10.392363 8.886110 43 H 3.315434 6.043049 7.672757 9.782190 9.039111 41 42 43 41 H 0.000000 42 H 6.522828 0.000000 43 H 6.670688 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708452518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2490. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2165 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3204 998. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 0.000000030 0.000000176 2 9 -0.000001248 -0.000000344 0.000000553 3 9 -0.000000631 0.000000012 -0.000000234 4 8 -0.000000347 -0.000000026 -0.000000077 5 1 -0.000000293 -0.000000076 0.000000137 6 7 -0.000001109 0.000000029 -0.000000629 7 7 -0.000001029 0.000000062 -0.000000656 8 7 -0.000000761 0.000000043 -0.000000572 9 7 0.000000408 -0.000000129 0.000000102 10 7 0.000001969 0.000000107 0.000000431 11 6 -0.000001238 0.000000038 -0.000000682 12 6 -0.000000803 0.000000050 -0.000000585 13 6 -0.000000460 0.000000095 -0.000000487 14 6 -0.000000429 -0.000000015 -0.000000084 15 6 -0.000000589 -0.000000199 0.000000096 16 6 -0.000000823 -0.000000169 0.000000217 17 6 -0.000001128 -0.000000337 0.000000363 18 6 -0.000001309 -0.000000502 0.000000207 19 6 -0.000000988 0.000000489 0.000000158 20 6 -0.000000668 -0.000000330 0.000000068 21 6 -0.000000156 -0.000000021 0.000000003 22 6 0.000000202 0.000000102 -0.000000025 23 6 0.000000708 0.000000093 0.000000070 24 6 0.000000703 0.000000142 0.000000054 25 6 0.000000971 0.000000034 0.000000205 26 6 0.000001281 0.000000116 0.000000184 27 6 0.000001538 -0.000000057 0.000000306 28 6 0.000001504 0.000000064 0.000000259 29 6 0.000001214 0.000000165 0.000000150 30 6 0.000000948 -0.000000011 0.000000181 31 6 0.000001677 0.000000201 0.000000665 32 1 -0.000001483 0.000000018 -0.000000743 33 1 -0.000000616 0.000000077 -0.000000534 34 1 -0.000000770 -0.000000171 0.000000263 35 1 -0.000001372 -0.000000271 0.000000467 36 1 -0.000000152 -0.000000030 -0.000000147 37 1 0.000000894 0.000000111 0.000000171 38 1 0.000001288 0.000000120 0.000000302 39 1 0.000001739 0.000000115 0.000000430 40 1 0.000001150 0.000000089 0.000000299 41 1 0.000000696 0.000000040 0.000000185 42 1 -0.000000505 0.000000097 -0.000000607 43 1 -0.000000281 0.000000147 -0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001969 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000055 Search for a local minimum. Step number 59 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 59 Trust test= 0.00D+00 RLast= 8.16D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00315 0.00404 0.00588 0.00873 Eigenvalues --- 0.01194 0.01509 0.01532 0.01699 0.01786 Eigenvalues --- 0.01814 0.01840 0.01899 0.02028 0.02064 Eigenvalues --- 0.02065 0.02102 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02178 0.02201 0.02208 0.02232 Eigenvalues --- 0.02299 0.02384 0.02427 0.02472 0.02513 Eigenvalues --- 0.02536 0.03913 0.04652 0.04758 0.05458 Eigenvalues --- 0.05657 0.06252 0.06586 0.07233 0.07417 Eigenvalues --- 0.07674 0.08381 0.09413 0.12139 0.12699 Eigenvalues --- 0.15044 0.15728 0.15856 0.15902 0.15969 Eigenvalues --- 0.15989 0.16005 0.16007 0.16036 0.16091 Eigenvalues --- 0.16256 0.16542 0.18783 0.20729 0.22036 Eigenvalues --- 0.22638 0.22983 0.23165 0.23572 0.23759 Eigenvalues --- 0.23915 0.24280 0.24396 0.24762 0.24963 Eigenvalues --- 0.25061 0.25144 0.25471 0.25809 0.26165 Eigenvalues --- 0.27359 0.28602 0.31833 0.33341 0.34333 Eigenvalues --- 0.34421 0.34699 0.34969 0.35214 0.35323 Eigenvalues --- 0.35353 0.35373 0.35445 0.35555 0.35800 Eigenvalues --- 0.35837 0.35950 0.36430 0.36798 0.39827 Eigenvalues --- 0.40326 0.40701 0.41270 0.41779 0.42401 Eigenvalues --- 0.43088 0.43655 0.44528 0.45515 0.45634 Eigenvalues --- 0.46364 0.46515 0.46686 0.46957 0.48816 Eigenvalues --- 0.49135 0.50185 0.51465 0.51811 0.52170 Eigenvalues --- 0.53471 0.54207 0.54500 0.55731 0.56936 Eigenvalues --- 0.59862 0.66495 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.01692710D-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: 0.54186 0.45814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000149 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 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1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 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0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 -0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 -0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 -0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 -0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 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-0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.317148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190078 5.349958 7.722739 2 9 0 -0.346562 7.424126 1.450542 3 9 0 2.945773 10.164499 4.810111 4 8 0 2.716804 5.927495 5.037833 5 1 0 1.769451 5.740043 4.989396 6 7 0 5.184291 6.078381 1.635295 7 7 0 4.918870 8.143404 2.522917 8 7 0 4.749766 7.192666 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094217 9.155843 15.951771 11 6 0 5.177050 7.424500 1.445421 12 6 0 4.907400 5.971741 2.921932 13 6 0 4.409612 7.546443 4.825095 14 6 0 2.907863 7.320051 5.132565 15 6 0 2.009286 8.103230 4.116310 16 6 0 1.192926 7.401870 3.223028 17 6 0 0.433630 8.113244 2.305089 18 6 0 0.410127 9.510210 2.292657 19 6 0 1.248929 10.190772 3.153992 20 6 0 2.043157 9.495836 4.024220 21 6 0 2.555599 7.840712 6.469946 22 6 0 2.199206 7.118596 7.594461 23 6 0 1.758210 5.498296 9.347336 24 6 0 1.637114 6.842513 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078303 6.427244 12.140657 27 6 0 0.727815 6.896011 13.397104 28 6 0 0.562309 8.272384 13.604355 29 6 0 0.751940 9.170815 12.544488 30 6 0 1.101803 8.691518 11.292747 31 6 0 0.200315 8.759814 14.899015 32 1 0 5.373553 7.889661 0.488791 33 1 0 4.812872 5.059327 3.492473 34 1 0 1.173327 6.319311 3.182824 35 1 0 -0.308282 10.011707 1.644777 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603941 4.615616 9.953052 38 1 0 1.206823 5.359114 12.003172 39 1 0 0.583141 6.203138 14.218655 40 1 0 0.623803 10.235382 12.707508 41 1 0 1.249799 9.378443 10.467178 42 1 0 4.665285 8.594504 4.965617 43 1 0 4.990890 6.931025 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453889 4.581669 0.966934 0.000000 6 N 6.822967 5.695217 5.637976 4.205773 4.798499 7 N 6.502906 5.421450 3.634446 4.010505 4.666744 8 N 5.294923 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635113 4.755778 4.206359 4.250940 10 N 9.349852 14.606442 11.592908 11.723399 11.632481 11 C 7.254684 5.523614 4.879275 4.604266 5.197007 12 C 5.551414 5.646107 4.999242 3.045933 3.764945 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466497 2.530702 16 C 5.045003 2.347813 3.636403 2.790968 2.492811 17 C 6.330228 1.346786 4.098005 4.178310 3.823873 18 C 7.068360 2.373495 3.632516 5.068787 4.830561 19 C 6.722551 3.619622 2.371223 4.886619 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887474 21 C 2.811930 5.812959 2.882234 2.395273 2.687539 22 C 1.773307 6.657479 4.193745 2.867573 2.978500 23 C 1.687552 8.396323 6.615903 4.435643 4.364655 24 C 2.561937 8.533846 6.079127 4.901184 4.869137 25 C 3.993163 9.758233 7.082280 6.360724 6.305102 26 C 4.681302 10.830631 8.437501 7.306472 7.217373 27 C 6.060273 12.006395 9.451921 8.647052 8.550487 28 C 6.766360 12.217232 9.305898 9.139237 9.060214 29 C 6.317947 11.284204 8.100673 8.410094 8.359722 30 C 5.009524 10.028611 6.898875 7.026521 6.992081 31 C 8.190556 13.525699 10.549723 10.563979 10.477679 32 H 8.301481 5.819054 5.453696 5.621583 6.153523 33 H 4.985847 6.031709 5.593301 2.745061 3.459272 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211802 3.376381 3.650222 37 H 2.420148 9.164326 7.683780 5.207578 5.092113 38 H 4.391922 10.864404 8.823593 7.149758 7.046610 39 H 6.745894 12.860010 10.478316 9.429527 9.316706 40 H 7.153217 11.643197 8.231977 9.042259 9.004990 41 H 4.964349 9.363089 5.957904 6.598403 6.596521 42 H 4.924982 6.232507 2.333622 3.303745 4.066247 43 H 3.900417 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941519 6.032878 0.000000 10 N 15.565824 14.369766 13.532228 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649676 12.066932 16 C 4.494831 3.862989 3.571513 5.576880 12.913329 17 C 5.211341 4.490628 4.564289 6.614752 13.696626 18 C 5.916267 4.716985 5.058540 6.857718 13.673015 19 C 5.891118 4.249522 4.619973 6.147190 12.909618 20 C 5.220410 3.514642 3.596923 5.048989 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902516 23 C 8.458729 7.972393 6.809354 2.306046 7.773525 24 C 8.870985 8.025437 7.000423 1.339857 6.859777 25 C 10.293290 9.334205 8.364092 2.437734 5.388476 26 C 11.284656 10.497432 9.447307 3.717824 4.831630 27 C 12.604318 11.720447 10.715322 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060872 2.592660 29 C 12.174538 10.901870 10.111780 4.216134 3.510809 30 C 10.805627 9.580206 8.760982 2.831091 4.832449 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305895 4.218043 3.692688 5.782717 13.141483 35 H 6.755701 5.620036 6.071330 7.777066 14.334168 36 H 6.287981 4.768023 4.186307 2.555839 9.728228 37 H 9.172986 8.867973 7.653216 3.343001 7.712459 38 H 11.127914 10.554942 9.419930 4.077540 5.630212 39 H 13.398771 12.623528 11.570683 5.822842 3.490125 40 H 12.675670 11.249438 10.565009 4.854160 3.493737 41 H 10.216300 8.837346 8.123581 2.468151 5.651256 42 H 4.206100 2.496914 2.051867 4.779403 11.985973 43 H 3.978142 3.230267 2.077207 4.557011 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124989 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861069 2.421163 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430426 22 C 6.838993 5.521062 3.569081 2.569769 3.619822 23 C 8.822641 7.171288 5.628099 4.733369 5.849132 24 C 9.028176 7.603024 5.678261 4.793892 5.765765 25 C 10.392045 9.027908 6.997616 6.163234 7.040829 26 C 11.497057 9.992715 8.115890 7.297790 8.250200 27 C 12.763922 11.316026 9.351900 8.557746 9.446305 28 C 13.032821 11.759547 9.612708 8.841934 9.599237 29 C 12.075616 10.958810 8.695182 7.937880 8.588064 30 C 10.732325 9.589072 7.354137 6.564345 7.257469 31 C 14.406600 13.167404 10.985186 10.236566 10.953090 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830986 2.794922 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885973 6.538921 5.679021 6.811411 38 H 11.467111 9.825401 8.158864 7.344661 8.389082 39 H 13.629058 12.098294 10.231584 9.445044 10.377938 40 H 12.468669 11.501536 9.148507 8.431835 8.959593 41 H 10.031614 9.050658 6.721141 5.953507 6.522002 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790319 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367857 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292114 23 C 6.438190 7.627956 8.226863 7.786925 6.663113 24 C 6.546289 7.628624 7.996227 7.389755 6.305837 25 C 7.851457 8.844163 9.091491 8.425193 7.419268 26 C 8.971463 9.999830 10.340902 9.744403 8.730621 27 C 10.197257 11.162482 11.412437 10.772574 9.815303 28 C 10.436831 11.301120 11.380242 10.647147 9.770810 29 C 9.498066 10.298790 10.263142 9.458791 8.623680 30 C 8.172629 9.030995 9.063680 8.277001 7.373233 31 C 11.796523 12.612671 12.630415 11.878248 11.054363 32 H 5.019126 5.267994 5.524102 5.423184 5.115720 33 H 4.320199 5.469374 6.374487 6.256835 5.257060 34 H 1.083483 2.129734 3.399516 3.872307 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295572 8.490841 9.168637 8.799751 7.691587 38 H 9.014653 10.111176 10.590582 10.082394 9.026383 39 H 11.077572 12.066645 12.377240 11.780121 10.812030 40 H 9.915042 10.618379 10.442254 9.574050 8.829552 41 H 7.509180 8.299793 8.218589 7.358163 6.492681 42 H 4.064021 5.021646 5.107799 4.183485 2.928170 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748914 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281870 6.618389 7.223216 8.667981 34 H 3.876920 4.599329 6.246388 6.584634 7.954137 35 H 6.016417 7.075049 9.163551 8.899604 9.932462 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849467 2.716038 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191890 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213515 5.386460 6.700248 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452959 3.717863 32 H 12.504151 13.754808 13.975427 12.974609 11.645440 33 H 9.518891 10.870272 11.429838 10.739390 9.370653 34 H 8.958987 10.240243 10.620553 9.795376 8.450049 35 H 11.177409 12.202387 12.116711 10.983391 9.839439 36 H 6.256685 7.328340 7.316421 6.222814 4.923654 37 H 2.888581 4.222474 5.271524 5.309546 4.319711 38 H 1.084583 2.129447 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459309 9.569012 8.549018 7.262259 43 H 7.710118 8.960140 9.318277 8.507795 7.182837 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007162 5.231224 3.863901 0.000000 35 H 13.322939 6.174352 7.359773 4.265505 0.000000 36 H 8.633609 6.800868 5.438369 4.512120 5.830692 37 H 6.603566 10.700541 7.227255 6.994569 10.089689 38 H 4.578616 12.503850 9.247998 8.872521 11.455937 39 H 2.673208 14.639042 11.586626 11.052211 13.168228 40 H 2.675695 13.317641 11.369113 10.312962 11.104180 41 H 4.596226 10.899083 8.944091 7.901009 8.981280 42 H 10.892001 4.586983 3.832677 4.533059 6.145959 43 H 10.692605 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664506 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677658 7.076574 8.482682 10.392365 8.886109 43 H 3.315434 6.043049 7.672759 9.782191 9.039111 41 42 43 41 H 0.000000 42 H 6.522828 0.000000 43 H 6.670687 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708996714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2270 201. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3204 998. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 0.000000003 0.000000010 2 9 -0.000001212 -0.000000293 0.000000599 3 9 -0.000000671 -0.000000035 -0.000000287 4 8 -0.000000303 -0.000000039 -0.000000079 5 1 -0.000000335 -0.000000081 0.000000149 6 7 -0.000001104 0.000000041 -0.000000639 7 7 -0.000001036 0.000000032 -0.000000657 8 7 -0.000000755 0.000000065 -0.000000555 9 7 0.000000420 0.000000103 0.000000007 10 7 0.000001958 0.000000127 0.000000485 11 6 -0.000001232 0.000000051 -0.000000684 12 6 -0.000000809 0.000000058 -0.000000590 13 6 -0.000000488 0.000000071 -0.000000529 14 6 -0.000000364 0.000000048 -0.000000187 15 6 -0.000000717 -0.000000064 -0.000000023 16 6 -0.000000827 -0.000000139 0.000000236 17 6 -0.000001072 -0.000000217 0.000000374 18 6 -0.000001116 -0.000000157 0.000000404 19 6 -0.000001048 -0.000000434 0.000000110 20 6 -0.000000788 0.000000007 -0.000000042 21 6 -0.000000099 0.000000012 -0.000000169 22 6 0.000000174 0.000000028 0.000000034 23 6 0.000000683 0.000000021 0.000000187 24 6 0.000000678 -0.000000003 0.000000208 25 6 0.000000962 0.000000081 0.000000222 26 6 0.000001256 0.000000081 0.000000326 27 6 0.000001511 0.000000184 0.000000376 28 6 0.000001472 0.000000107 0.000000384 29 6 0.000001165 0.000000029 0.000000346 30 6 0.000000917 0.000000085 0.000000232 31 6 0.000001783 0.000000054 0.000000270 32 1 -0.000001480 0.000000014 -0.000000740 33 1 -0.000000619 0.000000064 -0.000000522 34 1 -0.000000767 -0.000000171 0.000000264 35 1 -0.000001339 -0.000000327 0.000000511 36 1 -0.000000157 0.000000039 -0.000000124 37 1 0.000000875 0.000000018 0.000000238 38 1 0.000001307 0.000000068 0.000000278 39 1 0.000001759 0.000000118 0.000000385 40 1 0.000001154 0.000000057 0.000000265 41 1 0.000000698 0.000000053 0.000000139 42 1 -0.000000504 0.000000106 -0.000000596 43 1 -0.000000268 0.000000134 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000027 Search for a local minimum. Step number 60 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 60 DE= -2.46D-11 DEPred=-1.32D-12 R= 1.86D+01 Trust test= 1.86D+01 RLast= 5.19D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00307 0.00405 0.00578 0.00862 Eigenvalues --- 0.01194 0.01509 0.01531 0.01697 0.01786 Eigenvalues --- 0.01814 0.01862 0.01895 0.02029 0.02064 Eigenvalues --- 0.02065 0.02094 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02208 0.02250 Eigenvalues --- 0.02297 0.02384 0.02426 0.02470 0.02511 Eigenvalues --- 0.02537 0.03925 0.04651 0.04754 0.05467 Eigenvalues --- 0.05654 0.06307 0.06581 0.07216 0.07404 Eigenvalues --- 0.07670 0.08380 0.09402 0.11868 0.12635 Eigenvalues --- 0.15045 0.15745 0.15838 0.15899 0.15969 Eigenvalues --- 0.15988 0.16005 0.16006 0.16035 0.16088 Eigenvalues --- 0.16246 0.16542 0.18758 0.20892 0.22035 Eigenvalues --- 0.22636 0.22951 0.23124 0.23552 0.23755 Eigenvalues --- 0.23906 0.24256 0.24395 0.24748 0.24972 Eigenvalues --- 0.25069 0.25138 0.25481 0.25808 0.26143 Eigenvalues --- 0.27344 0.28612 0.31820 0.33352 0.34273 Eigenvalues --- 0.34401 0.34696 0.34971 0.35213 0.35319 Eigenvalues --- 0.35357 0.35385 0.35445 0.35553 0.35796 Eigenvalues --- 0.35833 0.35958 0.36424 0.36801 0.39832 Eigenvalues --- 0.40286 0.40974 0.41280 0.41927 0.42400 Eigenvalues --- 0.42940 0.43570 0.44576 0.45512 0.45630 Eigenvalues --- 0.46409 0.46478 0.46684 0.46904 0.48820 Eigenvalues --- 0.49202 0.50242 0.51516 0.51950 0.52223 Eigenvalues --- 0.53400 0.54236 0.54477 0.55710 0.56935 Eigenvalues --- 0.59836 0.66434 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.91756832D-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= 4.82698314D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09346 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 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2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28888 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 0.00000 -0.00000 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-3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 0.00000 0.00000 0.00003 0.00003 -3.08236 D80 0.05933 0.00000 0.00000 0.00002 0.00002 0.05936 D81 0.07014 0.00000 0.00000 0.00003 0.00003 0.07017 D82 -3.07133 0.00000 0.00000 0.00003 0.00003 -3.07130 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.054648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190068 5.349958 7.722737 2 9 0 -0.346557 7.424140 1.450533 3 9 0 2.945779 10.164500 4.810112 4 8 0 2.716794 5.927496 5.037831 5 1 0 1.769441 5.740047 4.989394 6 7 0 5.184291 6.078374 1.635300 7 7 0 4.918874 8.143397 2.522921 8 7 0 4.749765 7.192660 3.469669 9 7 0 1.877529 7.722023 8.748460 10 7 0 -0.094210 9.155841 15.951774 11 6 0 5.177055 7.424493 1.445425 12 6 0 4.907396 5.971734 2.921935 13 6 0 4.409609 7.546438 4.825097 14 6 0 2.907858 7.320051 5.132564 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401877 3.223023 17 6 0 0.433635 8.113254 2.305082 18 6 0 0.410136 9.510220 2.292651 19 6 0 1.248939 10.190779 3.153989 20 6 0 2.043163 9.495839 4.024219 21 6 0 2.555594 7.840712 6.469945 22 6 0 2.199199 7.118596 7.594460 23 6 0 1.758203 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078333 6.427245 12.140664 27 6 0 0.727847 6.896012 13.397112 28 6 0 0.562312 8.272382 13.604357 29 6 0 0.751913 9.170812 12.544484 30 6 0 1.101774 8.691515 11.292742 31 6 0 0.200320 8.759812 14.899017 32 1 0 5.373561 7.889653 0.488796 33 1 0 4.812863 5.059320 3.492476 34 1 0 1.173323 6.319318 3.182819 35 1 0 -0.308269 10.011720 1.644770 36 1 0 2.567367 8.918200 6.597739 37 1 0 1.603931 4.615616 9.953051 38 1 0 1.206877 5.359118 12.003184 39 1 0 0.583197 6.203140 14.218668 40 1 0 0.623754 10.235377 12.707498 41 1 0 1.249748 9.378439 10.467167 42 1 0 4.665286 8.594498 4.965620 43 1 0 4.990883 6.931017 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453892 4.581669 0.966934 0.000000 6 N 6.822965 5.695217 5.637978 4.205773 4.798501 7 N 6.502905 5.421449 3.634447 4.010505 4.666745 8 N 5.294921 5.486618 3.725988 2.862297 3.647188 9 N 2.603167 7.635118 4.755779 4.206359 4.250940 10 N 9.349851 14.606452 11.592910 11.723400 11.632481 11 C 7.254683 5.523614 4.879277 4.604266 5.197009 12 C 5.551412 5.646107 4.999243 3.045933 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636402 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823876 18 C 7.068364 2.373495 3.632516 5.068786 4.830563 19 C 6.722553 3.619622 2.371222 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657482 4.193746 2.867573 2.978499 23 C 1.687552 8.396330 6.615904 4.435643 4.364655 24 C 2.561937 8.533853 6.079128 4.901184 4.869137 25 C 3.993162 9.758241 7.082281 6.360725 6.305102 26 C 4.681302 10.830652 8.437501 7.306473 7.217377 27 C 6.060273 12.006416 9.451921 8.647052 8.550491 28 C 6.766359 12.217242 9.305900 9.139237 9.060214 29 C 6.317947 11.284203 8.100677 8.410094 8.359718 30 C 5.009523 10.028608 6.898879 7.026521 6.992077 31 C 8.190556 13.525710 10.549725 10.563979 10.477679 32 H 8.301480 5.819054 5.453698 5.621582 6.153525 33 H 4.985843 6.031709 5.593302 2.745061 3.459273 34 H 4.752292 2.555676 4.535978 2.444769 1.988624 35 H 8.057008 2.595142 4.542197 6.111035 5.809525 36 H 3.760362 6.100565 2.211803 3.376381 3.650221 37 H 2.420148 9.164334 7.683781 5.207579 5.092114 38 H 4.391922 10.864434 8.823591 7.149758 7.046619 39 H 6.745894 12.860037 10.478316 9.429527 9.316712 40 H 7.153216 11.643188 8.231983 9.042259 9.004983 41 H 4.964349 9.363074 5.957909 6.598403 6.596512 42 H 4.924980 6.232506 2.333622 3.303745 4.066248 43 H 3.900413 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032877 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315422 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509559 3.317559 2.959309 4.649679 12.066935 16 C 4.494832 3.862988 3.571513 5.576884 12.913335 17 C 5.211341 4.490627 4.564288 6.614757 13.696635 18 C 5.916268 4.716985 5.058540 6.857723 13.673024 19 C 5.891119 4.249523 4.619973 6.147193 12.909626 20 C 5.220411 3.514643 3.596923 5.048991 12.122316 21 C 5.778380 4.610392 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850235 1.341384 8.902516 23 C 8.458727 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025436 7.000420 1.339857 6.859776 25 C 10.293288 9.334204 8.364090 2.437734 5.388475 26 C 11.284648 10.497425 9.447298 3.717824 4.831630 27 C 12.604311 11.720440 10.715314 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592660 29 C 12.174541 10.901874 10.111784 4.216135 3.510809 30 C 10.805630 9.580211 8.760986 2.831092 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305895 4.218042 3.692687 5.782720 13.141488 35 H 6.755702 5.620036 6.071330 7.777071 14.334180 36 H 6.287982 4.768024 4.186308 2.555839 9.728228 37 H 9.172983 8.867972 7.653213 3.343001 7.712457 38 H 11.127901 10.554929 9.419916 4.077539 5.630212 39 H 13.398761 12.623518 11.570671 5.822841 3.490125 40 H 12.675676 11.249447 10.565017 4.854162 3.493736 41 H 10.216308 8.837356 8.123591 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198698 3.790628 2.563972 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998115 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822639 7.171284 5.628096 4.733370 5.849135 24 C 9.028175 7.603022 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497050 9.992706 8.115880 7.297790 8.250206 27 C 12.763916 11.316018 9.351891 8.557746 9.446312 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075620 10.958812 8.695186 7.937882 8.588065 30 C 10.732329 9.589075 7.354141 6.564346 7.257469 31 C 14.406599 13.167400 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149142 1.080256 2.850307 3.380804 4.185048 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719806 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901352 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679022 6.811414 38 H 11.467099 9.825387 8.158847 7.344659 8.389091 39 H 13.629049 12.098282 10.231572 9.445043 10.377946 40 H 12.468677 11.501543 9.148515 8.431838 8.959592 41 H 10.031623 9.050666 6.721153 5.953510 6.521998 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664281 6.085211 5.482616 4.292116 23 C 6.438195 7.627962 8.226869 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389759 6.305840 25 C 7.851462 8.844171 9.091498 8.425199 7.419272 26 C 8.971475 9.999847 10.340918 9.744415 8.730627 27 C 10.197269 11.162499 11.412453 10.772585 9.815309 28 C 10.436837 11.301128 11.380250 10.647154 9.770815 29 C 9.498066 10.298790 10.263142 9.458792 8.623681 30 C 8.172628 9.030992 9.063679 8.277001 7.373234 31 C 11.796529 12.612679 12.630424 11.878255 11.054368 32 H 5.019126 5.267994 5.524103 5.423185 5.115721 33 H 4.320199 5.469374 6.374488 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295578 8.490848 9.168643 8.799755 7.691590 38 H 9.014671 10.111200 10.590604 10.082409 9.026391 39 H 11.077588 12.066667 12.377262 11.780136 10.812038 40 H 9.915037 10.618372 10.442248 9.574047 8.829552 41 H 7.509171 8.299781 8.218578 7.358156 6.492678 42 H 4.064021 5.021645 5.107799 4.183484 2.928170 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667978 34 H 3.876920 4.599331 6.246392 6.584638 7.954142 35 H 6.016418 7.075053 9.163558 8.899611 9.932471 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504145 13.754803 13.975427 12.974613 11.645445 33 H 9.518881 10.870263 11.429834 10.739391 9.370655 34 H 8.958999 10.240255 10.620558 9.795375 8.450047 35 H 11.177429 12.202406 12.116721 10.983390 9.839437 36 H 6.256684 7.328339 7.316421 6.222817 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309300 9.459299 9.569009 8.549023 7.262265 43 H 7.710102 8.960126 9.318271 8.507799 7.182843 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231224 3.863901 0.000000 35 H 13.322950 6.174353 7.359774 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512119 5.830692 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503839 9.247982 8.872539 11.455964 39 H 2.673208 14.639034 11.586613 11.052227 13.168253 40 H 2.675695 13.317649 11.369118 10.312956 11.104173 41 H 4.596226 10.899092 8.944098 7.900999 8.981266 42 H 10.891998 4.586983 3.832677 4.533059 6.145958 43 H 10.692600 5.132248 2.762300 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545360 6.334780 4.961249 4.306299 0.000000 41 H 4.113443 4.803566 4.303037 4.959897 2.478971 42 H 2.677660 7.076571 8.482664 10.392350 8.886121 43 H 3.315434 6.043044 7.672733 9.782171 9.039122 41 42 43 41 H 0.000000 42 H 6.522843 0.000000 43 H 6.670703 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707549598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000024 0.000014 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 430. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2779 116. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3227 1011. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 0.000000041 0.000000050 2 9 -0.000001245 -0.000000328 0.000000576 3 9 -0.000000615 0.000000013 -0.000000233 4 8 -0.000000327 0.000000004 -0.000000055 5 1 -0.000000328 -0.000000093 0.000000131 6 7 -0.000001105 0.000000058 -0.000000662 7 7 -0.000001030 0.000000059 -0.000000616 8 7 -0.000000768 0.000000098 -0.000000587 9 7 0.000000399 0.000000068 0.000000081 10 7 0.000001960 0.000000119 0.000000468 11 6 -0.000001240 -0.000000026 -0.000000669 12 6 -0.000000799 0.000000059 -0.000000585 13 6 -0.000000458 0.000000088 -0.000000522 14 6 -0.000000381 -0.000000030 -0.000000192 15 6 -0.000000687 -0.000000091 -0.000000005 16 6 -0.000000810 -0.000000193 0.000000252 17 6 -0.000001064 -0.000000218 0.000000391 18 6 -0.000001161 -0.000000208 0.000000353 19 6 -0.000001045 -0.000000216 0.000000103 20 6 -0.000000809 -0.000000098 -0.000000032 21 6 -0.000000108 0.000000039 -0.000000075 22 6 0.000000184 -0.000000035 -0.000000007 23 6 0.000000692 0.000000031 0.000000155 24 6 0.000000702 0.000000042 0.000000113 25 6 0.000000965 0.000000066 0.000000209 26 6 0.000001254 0.000000069 0.000000317 27 6 0.000001518 0.000000105 0.000000338 28 6 0.000001473 0.000000100 0.000000376 29 6 0.000001189 0.000000058 0.000000284 30 6 0.000000931 0.000000100 0.000000214 31 6 0.000001754 0.000000100 0.000000382 32 1 -0.000001486 0.000000017 -0.000000731 33 1 -0.000000615 0.000000062 -0.000000534 34 1 -0.000000768 -0.000000169 0.000000252 35 1 -0.000001346 -0.000000314 0.000000497 36 1 -0.000000155 0.000000016 -0.000000123 37 1 0.000000878 0.000000059 0.000000213 38 1 0.000001297 0.000000086 0.000000279 39 1 0.000001752 0.000000109 0.000000392 40 1 0.000001158 0.000000076 0.000000268 41 1 0.000000700 0.000000042 0.000000160 42 1 -0.000000514 0.000000096 -0.000000596 43 1 -0.000000276 0.000000138 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001960 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000011 Search for a local minimum. Step number 61 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 61 DE= 2.86D-11 DEPred=-1.05D-12 R=-2.72D+01 Trust test=-2.72D+01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00049 0.00313 0.00405 0.00586 0.00866 Eigenvalues --- 0.01195 0.01509 0.01531 0.01698 0.01786 Eigenvalues --- 0.01814 0.01850 0.01897 0.02029 0.02064 Eigenvalues --- 0.02065 0.02097 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02208 0.02237 Eigenvalues --- 0.02298 0.02385 0.02428 0.02470 0.02511 Eigenvalues --- 0.02536 0.03921 0.04654 0.04757 0.05468 Eigenvalues --- 0.05658 0.06277 0.06585 0.07234 0.07408 Eigenvalues --- 0.07666 0.08381 0.09409 0.11920 0.12639 Eigenvalues --- 0.15051 0.15731 0.15857 0.15902 0.15967 Eigenvalues --- 0.15989 0.16005 0.16006 0.16035 0.16089 Eigenvalues --- 0.16235 0.16545 0.18782 0.20812 0.22034 Eigenvalues --- 0.22638 0.22944 0.23120 0.23577 0.23764 Eigenvalues --- 0.23917 0.24266 0.24399 0.24765 0.24968 Eigenvalues --- 0.25066 0.25146 0.25480 0.25808 0.26159 Eigenvalues --- 0.27351 0.28615 0.31801 0.33358 0.34285 Eigenvalues --- 0.34403 0.34695 0.34971 0.35213 0.35320 Eigenvalues --- 0.35356 0.35383 0.35445 0.35554 0.35786 Eigenvalues --- 0.35843 0.35956 0.36423 0.36812 0.39821 Eigenvalues --- 0.40281 0.40864 0.41255 0.41809 0.42401 Eigenvalues --- 0.42998 0.43651 0.44595 0.45512 0.45646 Eigenvalues --- 0.46379 0.46495 0.46710 0.46918 0.48735 Eigenvalues --- 0.49235 0.50215 0.51484 0.51848 0.52185 Eigenvalues --- 0.53346 0.54245 0.54457 0.55747 0.56975 Eigenvalues --- 0.59826 0.66503 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.88334637D-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= 4.89902351D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003633 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 -0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88547 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28888 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 -0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 -0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 -0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 -0.00000 0.00000 -0.00000 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0.10746 -0.00000 0.00000 -0.00001 -0.00001 0.10745 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00001 -0.00001 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00001 -0.00001 2.24218 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 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0.00000 -0.00006 -0.00006 0.07011 D82 -3.07130 -0.00000 0.00000 -0.00006 -0.00006 -3.07136 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 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=-3.534428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190088 5.349957 7.722741 2 9 0 -0.346565 7.424111 1.450549 3 9 0 2.945765 10.164500 4.810109 4 8 0 2.716812 5.927494 5.037835 5 1 0 1.769461 5.740038 4.989398 6 7 0 5.184291 6.078392 1.635291 7 7 0 4.918867 8.143413 2.522915 8 7 0 4.749767 7.192674 3.469663 9 7 0 1.877536 7.722021 8.748461 10 7 0 -0.094222 9.155848 15.951767 11 6 0 5.177047 7.424511 1.445418 12 6 0 4.907403 5.971750 2.921927 13 6 0 4.409614 7.546449 4.825093 14 6 0 2.907867 7.320051 5.132566 15 6 0 2.009285 8.103226 4.116312 16 6 0 1.192926 7.401862 3.223031 17 6 0 0.433626 8.113233 2.305093 18 6 0 0.410117 9.510198 2.292659 19 6 0 1.248919 10.190764 3.153993 20 6 0 2.043151 9.495831 4.024221 21 6 0 2.555602 7.840712 6.469947 22 6 0 2.199211 7.118594 7.594463 23 6 0 1.758218 5.498295 9.347338 24 6 0 1.637118 6.842511 9.730234 25 6 0 1.268096 7.316332 11.073659 26 6 0 1.078269 6.427242 12.140650 27 6 0 0.727780 6.896010 13.397096 28 6 0 0.562306 8.272386 13.604354 29 6 0 0.751972 9.170819 12.544495 30 6 0 1.101836 8.691520 11.292754 31 6 0 0.200312 8.759818 14.899012 32 1 0 5.373546 7.889673 0.488788 33 1 0 4.812878 5.059335 3.492467 34 1 0 1.173331 6.319303 3.182828 35 1 0 -0.308293 10.011692 1.644780 36 1 0 2.567370 8.918199 6.597741 37 1 0 1.603953 4.615614 9.953055 38 1 0 1.206760 5.359109 12.003160 39 1 0 0.583078 6.203136 14.218640 40 1 0 0.623861 10.235388 12.707519 41 1 0 1.249859 9.378447 10.467191 42 1 0 4.665284 8.594511 4.965615 43 1 0 4.990896 6.931032 5.516169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076519 0.000000 3 F 5.677526 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453888 4.581670 0.966934 0.000000 6 N 6.822970 5.695214 5.637974 4.205774 4.798499 7 N 6.502909 5.421452 3.634443 4.010507 4.666745 8 N 5.294926 5.486618 3.725986 2.862298 3.647187 9 N 2.603167 7.635110 4.755779 4.206359 4.250940 10 N 9.349853 14.606435 11.592905 11.723399 11.632481 11 C 7.254687 5.523614 4.879273 4.604267 5.197008 12 C 5.551418 5.646104 4.999240 3.045934 3.764945 13 C 4.259958 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530702 16 C 5.045001 2.347812 3.636403 2.790968 2.492810 17 C 6.330227 1.346786 4.098005 4.178310 3.823873 18 C 7.068359 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619622 2.371222 4.886618 4.842379 20 C 5.557780 4.077567 1.370930 3.770181 3.887474 21 C 2.811931 5.812959 2.882235 2.395273 2.687540 22 C 1.773307 6.657477 4.193746 2.867573 2.978500 23 C 1.687552 8.396319 6.615904 4.435643 4.364654 24 C 2.561937 8.533841 6.079128 4.901184 4.869136 25 C 3.993163 9.758227 7.082280 6.360725 6.305101 26 C 4.681303 10.830612 8.437504 7.306473 7.217367 27 C 6.060275 12.006378 9.451922 8.647052 8.550483 28 C 6.766361 12.217226 9.305897 9.139237 9.060214 29 C 6.317948 11.284211 8.100670 8.410094 8.359726 30 C 5.009524 10.028619 6.898872 7.026521 6.992086 31 C 8.190557 13.525693 10.549721 10.563978 10.477678 32 H 8.301484 5.819055 5.453693 5.621584 6.153523 33 H 4.985851 6.031704 5.593300 2.745060 3.459270 34 H 4.752288 2.555676 4.535979 2.444770 1.988621 35 H 8.057003 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100566 2.211804 3.376381 3.650223 37 H 2.420147 9.164322 7.683781 5.207578 5.092113 38 H 4.391924 10.864375 8.823598 7.149759 7.046601 39 H 6.745895 12.859984 10.478319 9.429527 9.316699 40 H 7.153217 11.643213 8.231972 9.042259 9.004996 41 H 4.964350 9.363110 5.957898 6.598403 6.596530 42 H 4.924984 6.232508 2.333622 3.303745 4.066247 43 H 3.900421 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014571 6.941519 6.032879 0.000000 10 N 15.565826 14.369765 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796473 14.315427 13 C 3.595852 2.432227 1.441545 4.672801 12.111052 14 C 4.353706 3.395928 2.484767 3.781251 11.377074 15 C 4.509555 3.317559 2.959308 4.649675 12.066928 16 C 4.494829 3.862990 3.571512 5.576878 12.913324 17 C 5.211337 4.490628 4.564288 6.614750 13.696620 18 C 5.916262 4.716984 5.058538 6.857716 13.673008 19 C 5.891113 4.249520 4.619970 6.147188 12.909613 20 C 5.220407 3.514641 3.596921 5.048988 12.122307 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845287 4.850237 1.341384 8.902515 23 C 8.458733 7.972396 6.809358 2.306046 7.773526 24 C 8.870988 8.025439 7.000425 1.339857 6.859777 25 C 10.293293 9.334207 8.364095 2.437734 5.388476 26 C 11.284666 10.497440 9.447317 3.717825 4.831630 27 C 12.604327 11.720454 10.715331 4.859428 3.508404 28 C 13.016714 11.907751 11.018737 5.060872 2.592660 29 C 12.174534 10.901864 10.111775 4.216133 3.510809 30 C 10.805623 9.580200 8.760976 2.831089 4.832448 31 C 14.420694 13.259431 12.400948 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582675 14.003400 34 H 4.305893 4.218045 3.692688 5.782715 13.141480 35 H 6.755696 5.620035 6.071328 7.777064 14.334161 36 H 6.287980 4.768022 4.186307 2.555839 9.728225 37 H 9.172990 8.867976 7.653219 3.343001 7.712462 38 H 11.127930 10.554957 9.419948 4.077542 5.630211 39 H 13.398784 12.623539 11.570696 5.822843 3.490125 40 H 12.675661 11.249427 10.564999 4.854159 3.493737 41 H 10.216290 8.837332 8.123568 2.468149 5.651255 42 H 4.206100 2.496913 2.051867 4.779404 11.985973 43 H 3.978142 3.230267 2.077207 4.557015 11.819896 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271541 1.549529 0.000000 15 C 4.198696 3.790625 2.563972 1.566393 0.000000 16 C 4.362756 3.991644 3.596469 2.567885 1.398679 17 C 4.869642 4.998111 4.741321 3.840001 2.400690 18 C 5.271766 5.756924 5.124988 4.370419 2.804035 19 C 5.099173 5.589136 4.446906 3.861069 2.421162 20 C 4.556522 4.673130 3.168854 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430427 22 C 6.838994 5.521064 3.569083 2.569769 3.619821 23 C 8.822644 7.171292 5.628103 4.733370 5.849131 24 C 9.028178 7.603028 5.678264 4.793892 5.765764 25 C 10.392046 9.027912 6.997619 6.163234 7.040827 26 C 11.497065 9.992726 8.115902 7.297793 8.250195 27 C 12.763930 11.316036 9.351910 8.557748 9.446300 28 C 13.032822 11.759551 9.612710 8.841934 9.599235 29 C 12.075611 10.958807 8.695176 7.937878 8.588064 30 C 10.732320 9.589069 7.354130 6.564343 7.257471 31 C 14.406600 13.167406 10.985187 10.236565 10.953087 32 H 1.081724 3.133031 4.455391 5.288545 4.952049 33 H 3.149141 1.080256 2.850307 3.380803 4.185045 34 H 4.502201 3.759276 3.830985 2.794922 2.180044 35 H 6.068130 6.719801 6.200844 5.454655 3.888685 36 H 5.965563 5.260125 2.901352 2.194710 2.670792 37 H 9.645558 7.885978 6.538924 5.679022 6.811410 38 H 11.467125 9.825419 8.158883 7.344665 8.389076 39 H 13.629069 12.098308 10.231598 9.445046 10.377931 40 H 12.468659 11.501528 9.148495 8.431832 8.959596 41 H 10.031603 9.050647 6.721126 5.953504 6.522007 42 H 3.744674 3.333790 1.087909 2.177300 2.831432 43 H 4.104776 2.767180 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494693 5.664277 6.085207 5.482614 4.292114 23 C 6.438188 7.627953 8.226861 7.786923 6.663112 24 C 6.546287 7.628621 7.996224 7.389753 6.305836 25 C 7.851454 8.844159 9.091487 8.425191 7.419266 26 C 8.971452 9.999816 10.340888 9.744394 8.730616 27 C 10.197247 11.162468 11.412423 10.772565 9.815297 28 C 10.436827 11.301115 11.380236 10.647143 9.770807 29 C 9.498070 10.298795 10.263146 9.458793 8.623679 30 C 8.172634 9.031001 9.063687 8.277004 7.373233 31 C 11.796519 12.612665 12.630409 11.878243 11.054359 32 H 5.019126 5.267993 5.524099 5.423180 5.115717 33 H 4.320195 5.469369 6.374483 6.256831 5.257058 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295570 8.490838 9.168635 8.799749 7.691586 38 H 9.014637 10.111154 10.590561 10.082381 9.026377 39 H 11.077558 12.066625 12.377221 11.780108 10.812023 40 H 9.915050 10.618390 10.442265 9.574056 8.829553 41 H 7.509193 8.299810 8.218606 7.358174 6.492685 42 H 4.064022 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028041 4.733106 3.021235 2.508957 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474751 5.550580 4.972099 3.758266 2.422573 30 C 5.108501 4.166016 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611918 7.820586 9.862210 10.023062 11.367626 33 H 4.657975 5.281872 6.618395 7.223220 8.667986 34 H 3.876919 4.599328 6.246385 6.584631 7.954135 35 H 6.016418 7.075048 9.163548 8.899601 9.932458 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238262 2.943201 38 H 6.212420 4.849469 2.716038 2.748068 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955100 6.191888 5.917570 4.626287 3.406673 41 H 4.477450 3.776343 4.070390 2.669091 2.149524 42 H 2.698515 3.894956 6.102219 5.911082 7.105127 43 H 2.769090 3.485396 5.213521 5.386465 6.700253 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504159 13.754814 13.975427 12.974603 11.645435 33 H 9.518904 10.870284 11.429843 10.739388 9.370650 34 H 8.958976 10.240233 10.620550 9.795381 8.450055 35 H 11.177393 12.202370 12.116705 10.983397 9.839447 36 H 6.256687 7.328341 7.316419 6.222810 4.923650 37 H 2.888582 4.222476 5.271526 5.309549 4.319714 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309323 9.459319 9.569013 8.549009 7.262249 43 H 7.710136 8.960156 9.318281 8.507789 7.182829 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848292 4.165003 0.000000 34 H 12.007158 5.231225 3.863897 0.000000 35 H 13.322932 6.174348 7.359768 4.265506 0.000000 36 H 8.633607 6.800867 5.438369 4.512120 5.830693 37 H 6.603569 10.700544 7.227260 6.994567 10.089686 38 H 4.578615 12.503863 9.248018 8.872504 11.455912 39 H 2.673208 14.639052 11.586642 11.052196 13.168204 40 H 2.675695 13.317630 11.369106 10.312971 11.104195 41 H 4.596226 10.899071 8.944082 7.901022 8.981301 42 H 10.892001 4.586982 3.832677 4.533059 6.145959 43 H 10.692609 5.132248 2.762302 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613390 2.216636 0.000000 39 H 8.329892 4.664507 2.451472 0.000000 40 H 6.545350 6.334786 4.961248 4.306299 0.000000 41 H 4.113430 4.803571 4.303038 4.959897 2.478970 42 H 2.677657 7.076576 8.482702 10.392380 8.886094 43 H 3.315434 6.043054 7.672787 9.782213 9.039097 41 42 43 41 H 0.000000 42 H 6.522808 0.000000 43 H 6.670668 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709485906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000052 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2302 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3208 1145. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 0.000000031 0.000000119 2 9 -0.000001224 -0.000000330 0.000000548 3 9 -0.000000629 -0.000000026 -0.000000232 4 8 -0.000000330 -0.000000057 -0.000000109 5 1 -0.000000288 -0.000000060 0.000000160 6 7 -0.000001073 0.000000016 -0.000000660 7 7 -0.000001065 0.000000004 -0.000000696 8 7 -0.000000709 0.000000005 -0.000000584 9 7 0.000000446 0.000000001 -0.000000018 10 7 0.000001958 0.000000127 0.000000486 11 6 -0.000001223 0.000000136 -0.000000700 12 6 -0.000000854 0.000000077 -0.000000533 13 6 -0.000000539 0.000000039 -0.000000447 14 6 -0.000000397 0.000000116 -0.000000140 15 6 -0.000000595 -0.000000197 0.000000143 16 6 -0.000000842 -0.000000097 0.000000173 17 6 -0.000001102 -0.000000263 0.000000371 18 6 -0.000001176 -0.000000315 0.000000337 19 6 -0.000000989 -0.000000050 0.000000184 20 6 -0.000000797 -0.000000110 -0.000000095 21 6 -0.000000133 -0.000000073 -0.000000168 22 6 0.000000182 0.000000107 0.000000070 23 6 0.000000697 0.000000068 0.000000077 24 6 0.000000646 0.000000040 0.000000231 25 6 0.000000973 0.000000092 0.000000207 26 6 0.000001291 0.000000068 0.000000217 27 6 0.000001516 0.000000184 0.000000408 28 6 0.000001491 0.000000064 0.000000321 29 6 0.000001151 0.000000079 0.000000329 30 6 0.000000934 -0.000000007 0.000000172 31 6 0.000001748 0.000000098 0.000000388 32 1 -0.000001473 0.000000013 -0.000000759 33 1 -0.000000627 0.000000080 -0.000000506 34 1 -0.000000785 -0.000000172 0.000000293 35 1 -0.000001384 -0.000000318 0.000000484 36 1 -0.000000156 0.000000022 -0.000000139 37 1 0.000000891 0.000000042 0.000000217 38 1 0.000001314 0.000000088 0.000000276 39 1 0.000001760 0.000000115 0.000000396 40 1 0.000001146 0.000000057 0.000000268 41 1 0.000000688 0.000000049 0.000000142 42 1 -0.000000475 0.000000109 -0.000000610 43 1 -0.000000273 0.000000147 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000026 Search for a local minimum. Step number 62 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 62 DE= -1.68D-11 DEPred=-3.53D-12 R= 4.76D+00 Trust test= 4.76D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00052 0.00305 0.00406 0.00583 0.00858 Eigenvalues --- 0.01195 0.01508 0.01530 0.01696 0.01786 Eigenvalues --- 0.01814 0.01861 0.01890 0.02029 0.02064 Eigenvalues --- 0.02065 0.02090 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02208 0.02244 Eigenvalues --- 0.02296 0.02384 0.02426 0.02470 0.02511 Eigenvalues --- 0.02537 0.03924 0.04651 0.04754 0.05461 Eigenvalues --- 0.05650 0.06294 0.06581 0.07199 0.07398 Eigenvalues --- 0.07659 0.08381 0.09402 0.11916 0.12629 Eigenvalues --- 0.15024 0.15735 0.15842 0.15900 0.15969 Eigenvalues --- 0.15989 0.16005 0.16006 0.16035 0.16086 Eigenvalues --- 0.16239 0.16546 0.18758 0.20832 0.22034 Eigenvalues --- 0.22637 0.22942 0.23121 0.23578 0.23765 Eigenvalues --- 0.23912 0.24258 0.24397 0.24750 0.24970 Eigenvalues --- 0.25067 0.25145 0.25477 0.25808 0.26150 Eigenvalues --- 0.27345 0.28617 0.31795 0.33357 0.34290 Eigenvalues --- 0.34401 0.34700 0.34970 0.35214 0.35322 Eigenvalues --- 0.35357 0.35382 0.35446 0.35556 0.35784 Eigenvalues --- 0.35842 0.35956 0.36418 0.36822 0.39831 Eigenvalues --- 0.40267 0.40887 0.41381 0.41809 0.42405 Eigenvalues --- 0.42979 0.43617 0.44578 0.45515 0.45624 Eigenvalues --- 0.46407 0.46501 0.46695 0.46924 0.48743 Eigenvalues --- 0.49259 0.50219 0.51503 0.51841 0.52187 Eigenvalues --- 0.53359 0.54247 0.54495 0.55750 0.56964 Eigenvalues --- 0.59826 0.66510 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.41249750D-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: 0.32648 0.67352 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002424 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 3.35106 -0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 0.00000 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0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07933 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 0.00000 0.00497 D76 3.13618 0.00000 -0.00000 0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08242 0.00000 0.00004 0.00000 0.00004 -3.08238 D80 0.05930 0.00000 0.00004 0.00000 0.00004 0.05934 D81 0.07011 0.00000 0.00004 0.00000 0.00004 0.07015 D82 -3.07136 0.00000 0.00004 0.00000 0.00004 -3.07132 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 -0.00099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.094819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190075 5.349958 7.722738 2 9 0 -0.346560 7.424130 1.450540 3 9 0 2.945775 10.164499 4.810111 4 8 0 2.716801 5.927495 5.037833 5 1 0 1.769448 5.740044 4.989395 6 7 0 5.184291 6.078380 1.635296 7 7 0 4.918872 8.143402 2.522918 8 7 0 4.749766 7.192664 3.469666 9 7 0 1.877532 7.722022 8.748460 10 7 0 -0.094215 9.155843 15.951771 11 6 0 5.177052 7.424499 1.445422 12 6 0 4.907399 5.971739 2.921932 13 6 0 4.409611 7.546442 4.825096 14 6 0 2.907862 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116310 16 6 0 1.192927 7.401872 3.223026 17 6 0 0.433632 8.113247 2.305087 18 6 0 0.410129 9.510213 2.292655 19 6 0 1.248932 10.190774 3.153992 20 6 0 2.043159 9.495837 4.024220 21 6 0 2.555597 7.840712 6.469945 22 6 0 2.199204 7.118596 7.594461 23 6 0 1.758208 5.498296 9.347336 24 6 0 1.637113 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078312 6.427244 12.140659 27 6 0 0.727824 6.896011 13.397107 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751932 9.170814 12.544487 30 6 0 1.101794 8.691517 11.292746 31 6 0 0.200317 8.759814 14.899015 32 1 0 5.373555 7.889659 0.488793 33 1 0 4.812869 5.059325 3.492473 34 1 0 1.173326 6.319313 3.182823 35 1 0 -0.308278 10.011710 1.644776 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603938 4.615616 9.953052 38 1 0 1.206839 5.359115 12.003176 39 1 0 0.583157 6.203139 14.218659 40 1 0 0.623789 10.235380 12.707505 41 1 0 1.249784 9.378442 10.467175 42 1 0 4.665286 8.594502 4.965618 43 1 0 4.990888 6.931022 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822967 5.695217 5.637976 4.205773 4.798500 7 N 6.502906 5.421450 3.634446 4.010505 4.666745 8 N 5.294923 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635114 4.755779 4.206359 4.250940 10 N 9.349852 14.606445 11.592908 11.723399 11.632481 11 C 7.254684 5.523614 4.879275 4.604266 5.197008 12 C 5.551414 5.646107 4.999242 3.045934 3.764946 13 C 4.259955 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045004 2.347813 3.636403 2.790968 2.492812 17 C 6.330230 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068786 4.830562 19 C 6.722551 3.619622 2.371223 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396325 6.615903 4.435643 4.364655 24 C 2.561937 8.533848 6.079128 4.901184 4.869137 25 C 3.993163 9.758235 7.082281 6.360725 6.305101 26 C 4.681302 10.830637 8.437502 7.306473 7.217374 27 C 6.060274 12.006401 9.451921 8.647052 8.550488 28 C 6.766360 12.217235 9.305899 9.139237 9.060214 29 C 6.317947 11.284204 8.100675 8.410094 8.359721 30 C 5.009524 10.028610 6.898876 7.026521 6.992080 31 C 8.190556 13.525702 10.549724 10.563979 10.477679 32 H 8.301481 5.819054 5.453696 5.621583 6.153524 33 H 4.985846 6.031708 5.593301 2.745061 3.459272 34 H 4.752290 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164328 7.683781 5.207579 5.092114 38 H 4.391923 10.864413 8.823593 7.149759 7.046613 39 H 6.745894 12.860018 10.478316 9.429527 9.316708 40 H 7.153217 11.643194 8.231979 9.042259 9.004988 41 H 4.964349 9.363085 5.957906 6.598403 6.596518 42 H 4.924982 6.232507 2.333622 3.303745 4.066248 43 H 3.900416 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032878 0.000000 10 N 15.565824 14.369766 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796471 14.315424 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066932 16 C 4.494831 3.862989 3.571513 5.576881 12.913330 17 C 5.211340 4.490628 4.564288 6.614754 13.696628 18 C 5.916267 4.716985 5.058540 6.857719 13.673017 19 C 5.891118 4.249522 4.619972 6.147191 12.909620 20 C 5.220410 3.514642 3.596923 5.048990 12.122312 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902515 23 C 8.458729 7.972393 6.809354 2.306046 7.773525 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334205 8.364092 2.437734 5.388475 26 C 11.284655 10.497430 9.447304 3.717824 4.831630 27 C 12.604317 11.720445 10.715320 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060873 2.592660 29 C 12.174539 10.901871 10.111781 4.216134 3.510809 30 C 10.805628 9.580208 8.760983 2.831091 4.832448 31 C 14.420691 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003394 34 H 4.305895 4.218043 3.692688 5.782717 13.141484 35 H 6.755701 5.620036 6.071330 7.777067 14.334171 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172986 8.867973 7.653215 3.343001 7.712459 38 H 11.127911 10.554938 9.419927 4.077540 5.630212 39 H 13.398769 12.623525 11.570680 5.822842 3.490125 40 H 12.675671 11.249440 10.565012 4.854161 3.493737 41 H 10.216302 8.837349 8.123584 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985972 43 H 3.978142 3.230267 2.077207 4.557011 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619822 23 C 8.822640 7.171287 5.628099 4.733370 5.849133 24 C 9.028176 7.603024 5.678260 4.793892 5.765766 25 C 10.392044 9.027908 6.997615 6.163234 7.040830 26 C 11.497055 9.992713 8.115888 7.297790 8.250202 27 C 12.763921 11.316024 9.351898 8.557747 9.446307 28 C 13.032821 11.759547 9.612707 8.841934 9.599238 29 C 12.075617 10.958811 8.695183 7.937881 8.588064 30 C 10.732326 9.589074 7.354138 6.564345 7.257469 31 C 14.406600 13.167403 10.985185 10.236565 10.953091 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885973 6.538921 5.679022 6.811412 38 H 11.467108 9.825398 8.158859 7.344661 8.389085 39 H 13.629056 12.098291 10.231581 9.445044 10.377941 40 H 12.468671 11.501538 9.148509 8.431836 8.959592 41 H 10.031617 9.050660 6.721145 5.953508 6.522000 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269158 2.997266 22 C 4.494695 5.664279 6.085209 5.482615 4.292115 23 C 6.438192 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628626 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091493 8.425195 7.419269 26 C 8.971467 9.999835 10.340906 9.744407 8.730623 27 C 10.197261 11.162487 11.412441 10.772577 9.815304 28 C 10.436832 11.301122 11.380244 10.647149 9.770812 29 C 9.498066 10.298790 10.263141 9.458791 8.623680 30 C 8.172629 9.030994 9.063680 8.277001 7.373233 31 C 11.796525 12.612673 12.630417 11.878250 11.054364 32 H 5.019126 5.267994 5.524103 5.423184 5.115720 33 H 4.320198 5.469374 6.374487 6.256835 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295574 8.490843 9.168639 8.799752 7.691588 38 H 9.014659 10.111183 10.590589 10.082398 9.026385 39 H 11.077577 12.066651 12.377247 11.780125 10.812033 40 H 9.915040 10.618376 10.442251 9.574049 8.829551 41 H 7.509177 8.299789 8.218586 7.358161 6.492680 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406353 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281870 6.618389 7.223215 8.667981 34 H 3.876920 4.599329 6.246389 6.584635 7.954139 35 H 6.016418 7.075050 9.163553 8.899606 9.932465 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911079 7.105124 43 H 2.769090 3.485393 5.213514 5.386459 6.700246 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504150 13.754807 13.975427 12.974610 11.645442 33 H 9.518889 10.870270 11.429837 10.739391 9.370654 34 H 8.958991 10.240247 10.620555 9.795376 8.450048 35 H 11.177415 12.202392 12.116713 10.983390 9.839438 36 H 6.256685 7.328339 7.316421 6.222815 4.923654 37 H 2.888582 4.222474 5.271524 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309308 9.459306 9.569011 8.549019 7.262261 43 H 7.710114 8.960137 9.318275 8.507797 7.182839 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007163 5.231224 3.863901 0.000000 35 H 13.322942 6.174352 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227254 6.994571 10.089691 38 H 4.578616 12.503847 9.247994 8.872527 11.455945 39 H 2.673208 14.639040 11.586623 11.052216 13.168235 40 H 2.675695 13.317643 11.369114 10.312960 11.104178 41 H 4.596226 10.899085 8.944093 7.901006 8.981276 42 H 10.892000 4.586983 3.832677 4.533059 6.145959 43 H 10.692604 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545357 6.334782 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482677 10.392361 8.886112 43 H 3.315434 6.043048 7.672752 9.782186 9.039114 41 42 43 41 H 0.000000 42 H 6.522832 0.000000 43 H 6.670692 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708487141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2536. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2929 855. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.38D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 0.000000028 0.000000057 2 9 -0.000001237 -0.000000323 0.000000573 3 9 -0.000000618 0.000000008 -0.000000232 4 8 -0.000000317 -0.000000020 -0.000000075 5 1 -0.000000322 -0.000000083 0.000000144 6 7 -0.000001104 0.000000053 -0.000000659 7 7 -0.000001037 0.000000030 -0.000000628 8 7 -0.000000759 0.000000083 -0.000000580 9 7 0.000000409 0.000000049 0.000000061 10 7 0.000001962 0.000000118 0.000000461 11 6 -0.000001232 0.000000019 -0.000000689 12 6 -0.000000807 0.000000063 -0.000000566 13 6 -0.000000469 0.000000078 -0.000000522 14 6 -0.000000386 0.000000008 -0.000000177 15 6 -0.000000675 -0.000000107 0.000000016 16 6 -0.000000821 -0.000000167 0.000000233 17 6 -0.000001070 -0.000000219 0.000000389 18 6 -0.000001168 -0.000000230 0.000000354 19 6 -0.000001038 -0.000000202 0.000000114 20 6 -0.000000807 -0.000000102 -0.000000053 21 6 -0.000000112 0.000000016 -0.000000106 22 6 0.000000181 0.000000007 0.000000014 23 6 0.000000688 0.000000039 0.000000158 24 6 0.000000692 0.000000040 0.000000141 25 6 0.000000963 0.000000068 0.000000214 26 6 0.000001260 0.000000075 0.000000288 27 6 0.000001516 0.000000093 0.000000343 28 6 0.000001481 0.000000088 0.000000348 29 6 0.000001191 0.000000079 0.000000271 30 6 0.000000935 0.000000067 0.000000203 31 6 0.000001741 0.000000116 0.000000432 32 1 -0.000001482 0.000000017 -0.000000739 33 1 -0.000000618 0.000000063 -0.000000527 34 1 -0.000000769 -0.000000168 0.000000262 35 1 -0.000001347 -0.000000317 0.000000498 36 1 -0.000000156 0.000000020 -0.000000129 37 1 0.000000882 0.000000053 0.000000216 38 1 0.000001298 0.000000089 0.000000280 39 1 0.000001749 0.000000111 0.000000400 40 1 0.000001156 0.000000076 0.000000275 41 1 0.000000701 0.000000045 0.000000158 42 1 -0.000000507 0.000000100 -0.000000597 43 1 -0.000000275 0.000000138 -0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000008 Search for a local minimum. Step number 63 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 63 DE= -1.36D-11 DEPred=-8.09D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00048 0.00312 0.00407 0.00600 0.00865 Eigenvalues --- 0.01192 0.01510 0.01532 0.01698 0.01786 Eigenvalues --- 0.01814 0.01843 0.01901 0.02029 0.02064 Eigenvalues --- 0.02065 0.02099 0.02127 0.02132 0.02169 Eigenvalues --- 0.02170 0.02179 0.02201 0.02208 0.02236 Eigenvalues --- 0.02298 0.02385 0.02430 0.02470 0.02512 Eigenvalues --- 0.02534 0.03924 0.04654 0.04758 0.05470 Eigenvalues --- 0.05665 0.06277 0.06584 0.07233 0.07407 Eigenvalues --- 0.07658 0.08381 0.09414 0.11977 0.12643 Eigenvalues --- 0.15053 0.15741 0.15859 0.15901 0.15969 Eigenvalues --- 0.15989 0.16005 0.16006 0.16037 0.16089 Eigenvalues --- 0.16237 0.16540 0.18787 0.20829 0.22034 Eigenvalues --- 0.22639 0.22946 0.23120 0.23580 0.23767 Eigenvalues --- 0.23914 0.24278 0.24404 0.24769 0.24965 Eigenvalues --- 0.25066 0.25152 0.25482 0.25809 0.26174 Eigenvalues --- 0.27360 0.28627 0.31801 0.33379 0.34291 Eigenvalues --- 0.34404 0.34699 0.34971 0.35215 0.35321 Eigenvalues --- 0.35356 0.35381 0.35446 0.35556 0.35787 Eigenvalues --- 0.35845 0.35957 0.36426 0.36831 0.39825 Eigenvalues --- 0.40295 0.40777 0.41287 0.41776 0.42401 Eigenvalues --- 0.43010 0.43658 0.44583 0.45517 0.45663 Eigenvalues --- 0.46369 0.46496 0.46713 0.46929 0.48767 Eigenvalues --- 0.49262 0.50203 0.51477 0.51805 0.52173 Eigenvalues --- 0.53339 0.54272 0.54438 0.55752 0.56979 Eigenvalues --- 0.59827 0.66515 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.47303154D-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: 0.67872 0.32128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000785 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 3.35106 0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 -0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 0.00000 0.00000 -0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 -0.00000 0.00000 -0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 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0.00000 -3.13022 D41 1.99767 0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 -0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 -0.00000 -0.00000 -0.00000 -0.00000 0.10745 D46 -3.02628 -0.00000 -0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 -0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 -0.00000 0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 -0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 -0.00000 -0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 -0.00000 0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 0.00000 -0.02242 D54 3.05690 0.00000 -0.00000 0.00000 -0.00000 3.05690 D55 0.05754 0.00000 -0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 -0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 -0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 -0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 -0.00000 0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 -0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 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D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 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=-1.324970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190080 5.349957 7.722739 2 9 0 -0.346563 7.424124 1.450543 3 9 0 2.945772 10.164499 4.810110 4 8 0 2.716805 5.927495 5.037833 5 1 0 1.769453 5.740042 4.989397 6 7 0 5.184292 6.078383 1.635294 7 7 0 4.918870 8.143405 2.522917 8 7 0 4.749766 7.192667 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094218 9.155845 15.951770 11 6 0 5.177050 7.424503 1.445421 12 6 0 4.907401 5.971743 2.921931 13 6 0 4.409613 7.546444 4.825095 14 6 0 2.907864 7.320051 5.132565 15 6 0 2.009286 8.103230 4.116311 16 6 0 1.192926 7.401869 3.223028 17 6 0 0.433629 8.113243 2.305089 18 6 0 0.410125 9.510208 2.292658 19 6 0 1.248928 10.190771 3.153993 20 6 0 2.043156 9.495835 4.024220 21 6 0 2.555599 7.840712 6.469946 22 6 0 2.199206 7.118595 7.594461 23 6 0 1.758211 5.498296 9.347336 24 6 0 1.637115 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078298 6.427243 12.140656 27 6 0 0.727810 6.896011 13.397103 28 6 0 0.562308 8.272385 13.604355 29 6 0 0.751945 9.170816 12.544489 30 6 0 1.101808 8.691518 11.292748 31 6 0 0.200315 8.759816 14.899014 32 1 0 5.373552 7.889663 0.488791 33 1 0 4.812873 5.059328 3.492471 34 1 0 1.173327 6.319310 3.182825 35 1 0 -0.308284 10.011705 1.644779 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603943 4.615615 9.953053 38 1 0 1.206813 5.359114 12.003170 39 1 0 0.583131 6.203138 14.218653 40 1 0 0.623812 10.235383 12.707509 41 1 0 1.249808 9.378444 10.467179 42 1 0 4.665285 8.594504 4.965617 43 1 0 4.990891 6.931025 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822968 5.695217 5.637976 4.205773 4.798500 7 N 6.502907 5.421451 3.634445 4.010505 4.666745 8 N 5.294924 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635112 4.755779 4.206359 4.250939 10 N 9.349852 14.606440 11.592907 11.723400 11.632480 11 C 7.254685 5.523615 4.879274 4.604266 5.197008 12 C 5.551416 5.646107 4.999242 3.045934 3.764946 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347813 3.636403 2.790968 2.492811 17 C 6.330229 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722550 3.619622 2.371223 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657478 4.193746 2.867573 2.978500 23 C 1.687552 8.396322 6.615904 4.435643 4.364654 24 C 2.561937 8.533845 6.079128 4.901184 4.869136 25 C 3.993163 9.758232 7.082281 6.360725 6.305101 26 C 4.681302 10.830628 8.437502 7.306473 7.217372 27 C 6.060274 12.006393 9.451922 8.647052 8.550486 28 C 6.766360 12.217231 9.305898 9.139237 9.060213 29 C 6.317947 11.284205 8.100673 8.410094 8.359722 30 C 5.009524 10.028612 6.898875 7.026521 6.992081 31 C 8.190556 13.525698 10.549723 10.563979 10.477678 32 H 8.301482 5.819055 5.453695 5.621583 6.153524 33 H 4.985848 6.031708 5.593301 2.745061 3.459272 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164326 7.683781 5.207579 5.092113 38 H 4.391923 10.864400 8.823595 7.149759 7.046609 39 H 6.745894 12.860006 10.478317 9.429527 9.316705 40 H 7.153217 11.643199 8.231977 9.042259 9.004990 41 H 4.964349 9.363092 5.957903 6.598403 6.596522 42 H 4.924983 6.232507 2.333622 3.303745 4.066247 43 H 3.900418 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377074 15 C 4.509558 3.317559 2.959309 4.649676 12.066931 16 C 4.494832 3.862990 3.571513 5.576879 12.913327 17 C 5.211341 4.490628 4.564289 6.614752 13.696625 18 C 5.916267 4.716986 5.058540 6.857717 13.673013 19 C 5.891117 4.249522 4.619972 6.147189 12.909617 20 C 5.220409 3.514642 3.596922 5.048989 12.122310 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458731 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000423 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284658 10.497433 9.447309 3.717825 4.831630 27 C 12.604320 11.720448 10.715324 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174538 10.901869 10.111779 4.216134 3.510809 30 C 10.805627 9.580205 8.760981 2.831091 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582673 14.003396 34 H 4.305895 4.218044 3.692688 5.782716 13.141482 35 H 6.755701 5.620036 6.071330 7.777065 14.334166 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172988 8.867974 7.653217 3.343001 7.712460 38 H 11.127917 10.554944 9.419934 4.077541 5.630212 39 H 13.398774 12.623530 11.570685 5.822842 3.490125 40 H 12.675668 11.249436 10.565008 4.854160 3.493737 41 H 10.216298 8.837343 8.123579 2.468150 5.651255 42 H 4.206100 2.496913 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557012 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741322 3.840001 2.400691 18 C 5.271770 5.756927 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556525 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849132 24 C 9.028177 7.603025 5.678261 4.793892 5.765765 25 C 10.392045 9.027909 6.997617 6.163234 7.040828 26 C 11.497059 9.992718 8.115892 7.297791 8.250199 27 C 12.763924 11.316028 9.351902 8.557747 9.446304 28 C 13.032821 11.759548 9.612708 8.841934 9.599237 29 C 12.075615 10.958810 8.695181 7.937880 8.588064 30 C 10.732324 9.589072 7.354136 6.564344 7.257469 31 C 14.406600 13.167404 10.985186 10.236565 10.953089 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759278 3.830986 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885975 6.538922 5.679022 6.811411 38 H 11.467114 9.825405 8.158867 7.344663 8.389082 39 H 13.629060 12.098297 10.231587 9.445044 10.377937 40 H 12.468667 11.501535 9.148505 8.431835 8.959593 41 H 10.031612 9.050656 6.721139 5.953507 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085207 5.482614 4.292114 23 C 6.438190 7.627956 8.226863 7.786925 6.663113 24 C 6.546289 7.628624 7.996227 7.389754 6.305837 25 C 7.851456 8.844162 9.091490 8.425193 7.419268 26 C 8.971461 9.999828 10.340899 9.744402 8.730620 27 C 10.197256 11.162480 11.412434 10.772572 9.815302 28 C 10.436830 11.301119 11.380240 10.647146 9.770810 29 C 9.498066 10.298791 10.263142 9.458791 8.623679 30 C 8.172630 9.030995 9.063681 8.277001 7.373233 31 C 11.796522 12.612669 12.630413 11.878247 11.054362 32 H 5.019126 5.267994 5.524103 5.423184 5.115719 33 H 4.320198 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295573 8.490841 9.168637 8.799751 7.691587 38 H 9.014651 10.111173 10.590579 10.082392 9.026382 39 H 11.077570 12.066642 12.377237 11.780119 10.812029 40 H 9.915043 10.618380 10.442254 9.574050 8.829551 41 H 7.509182 8.299795 8.218591 7.358164 6.492681 42 H 4.064022 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023061 11.367626 33 H 4.657975 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599328 6.246387 6.584633 7.954137 35 H 6.016417 7.075049 9.163551 8.899603 9.932461 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917569 4.626287 3.406673 41 H 4.477453 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213516 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504153 13.754810 13.975427 12.974608 11.645439 33 H 9.518894 10.870275 11.429839 10.739390 9.370653 34 H 8.958985 10.240242 10.620552 9.795377 8.450050 35 H 11.177406 12.202383 12.116709 10.983390 9.839439 36 H 6.256685 7.328340 7.316420 6.222813 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309313 9.459311 9.569012 8.549016 7.262257 43 H 7.710121 8.960143 9.318278 8.507794 7.182836 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007161 5.231225 3.863901 0.000000 35 H 13.322937 6.174353 7.359772 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830691 37 H 6.603567 10.700542 7.227256 6.994569 10.089689 38 H 4.578616 12.503852 9.248002 8.872519 11.455933 39 H 2.673208 14.639044 11.586630 11.052209 13.168223 40 H 2.675695 13.317639 11.369112 10.312963 11.104181 41 H 4.596226 10.899081 8.944090 7.901011 8.981282 42 H 10.892000 4.586983 3.832677 4.533060 6.145959 43 H 10.692606 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613387 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113436 4.803569 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482685 10.392367 8.886107 43 H 3.315434 6.043050 7.672763 9.782195 9.039109 41 42 43 41 H 0.000000 42 H 6.522824 0.000000 43 H 6.670684 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708724237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000011 -0.000006 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1790 1294. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2852 1379. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000366 0.000000009 -0.000000098 2 9 -0.000001210 -0.000000283 0.000000617 3 9 -0.000000607 -0.000000012 -0.000000243 4 8 -0.000000274 -0.000000003 -0.000000077 5 1 -0.000000370 -0.000000090 0.000000154 6 7 -0.000001096 0.000000061 -0.000000698 7 7 -0.000001046 -0.000000005 -0.000000600 8 7 -0.000000758 0.000000124 -0.000000592 9 7 0.000000410 0.000000270 0.000000032 10 7 0.000001957 0.000000125 0.000000482 11 6 -0.000001230 0.000000015 -0.000000684 12 6 -0.000000810 0.000000088 -0.000000547 13 6 -0.000000483 0.000000059 -0.000000567 14 6 -0.000000314 0.000000005 -0.000000311 15 6 -0.000000771 0.000000010 -0.000000068 16 6 -0.000000842 -0.000000180 0.000000227 17 6 -0.000001004 -0.000000054 0.000000406 18 6 -0.000000967 0.000000139 0.000000563 19 6 -0.000001118 -0.000001160 0.000000039 20 6 -0.000000982 0.000000262 -0.000000203 21 6 -0.000000058 0.000000061 -0.000000247 22 6 0.000000153 -0.000000110 0.000000082 23 6 0.000000660 -0.000000016 0.000000273 24 6 0.000000676 -0.000000085 0.000000251 25 6 0.000000955 0.000000106 0.000000231 26 6 0.000001248 0.000000047 0.000000376 27 6 0.000001514 0.000000188 0.000000375 28 6 0.000001468 0.000000095 0.000000399 29 6 0.000001162 0.000000031 0.000000348 30 6 0.000000918 0.000000123 0.000000214 31 6 0.000001778 0.000000067 0.000000292 32 1 -0.000001482 0.000000012 -0.000000734 33 1 -0.000000620 0.000000044 -0.000000518 34 1 -0.000000766 -0.000000170 0.000000268 35 1 -0.000001311 -0.000000382 0.000000545 36 1 -0.000000162 0.000000103 -0.000000108 37 1 0.000000864 -0.000000018 0.000000265 38 1 0.000001324 0.000000056 0.000000266 39 1 0.000001772 0.000000112 0.000000386 40 1 0.000001141 0.000000070 0.000000258 41 1 0.000000688 0.000000053 0.000000125 42 1 -0.000000510 0.000000112 -0.000000584 43 1 -0.000000268 0.000000123 -0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000077 Search for a local minimum. Step number 64 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 64 DE= 9.09D-13 DEPred=-1.32D-12 R=-6.86D-01 Trust test=-6.86D-01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00054 0.00303 0.00408 0.00585 0.00854 Eigenvalues --- 0.01192 0.01509 0.01531 0.01695 0.01786 Eigenvalues --- 0.01814 0.01865 0.01901 0.02030 0.02064 Eigenvalues --- 0.02065 0.02079 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02180 0.02201 0.02208 0.02250 Eigenvalues --- 0.02296 0.02386 0.02427 0.02469 0.02510 Eigenvalues --- 0.02537 0.03933 0.04653 0.04752 0.05472 Eigenvalues --- 0.05643 0.06298 0.06580 0.07182 0.07393 Eigenvalues --- 0.07637 0.08381 0.09395 0.11577 0.12625 Eigenvalues --- 0.15067 0.15739 0.15834 0.15898 0.15971 Eigenvalues --- 0.15988 0.16005 0.16006 0.16034 0.16085 Eigenvalues --- 0.16219 0.16538 0.18793 0.20917 0.22032 Eigenvalues --- 0.22637 0.22881 0.23084 0.23590 0.23770 Eigenvalues --- 0.23906 0.24256 0.24401 0.24755 0.24971 Eigenvalues --- 0.25073 0.25149 0.25494 0.25808 0.26154 Eigenvalues --- 0.27342 0.28628 0.31739 0.33377 0.34216 Eigenvalues --- 0.34394 0.34691 0.34974 0.35213 0.35321 Eigenvalues --- 0.35356 0.35385 0.35447 0.35555 0.35770 Eigenvalues --- 0.35848 0.35961 0.36410 0.36854 0.39788 Eigenvalues --- 0.40256 0.40897 0.41379 0.41859 0.42403 Eigenvalues --- 0.42907 0.43612 0.44626 0.45511 0.45596 Eigenvalues --- 0.46420 0.46479 0.46721 0.46903 0.48700 Eigenvalues --- 0.49495 0.50455 0.51495 0.51874 0.52196 Eigenvalues --- 0.53176 0.54296 0.54474 0.55758 0.56978 Eigenvalues --- 0.59794 0.66492 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.27332917D-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: 0.31805 0.68195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 -0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 -0.00000 0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 -0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 -0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 -0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 -0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 0.00000 -0.00000 1.78744 A4 1.78535 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0.00000 0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 -0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 -0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 0.00000 0.00001 -0.00000 0.00001 -3.08239 D80 0.05933 0.00000 0.00001 -0.00000 0.00001 0.05934 D81 0.07013 0.00000 0.00001 -0.00000 0.00001 0.07014 D82 -3.07133 0.00000 0.00001 0.00000 0.00001 -3.07132 D83 -3.13894 -0.00000 0.00000 -0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.503752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190077 5.349957 7.722739 2 9 0 -0.346561 7.424128 1.450541 3 9 0 2.945774 10.164499 4.810110 4 8 0 2.716802 5.927495 5.037833 5 1 0 1.769450 5.740043 4.989396 6 7 0 5.184291 6.078382 1.635295 7 7 0 4.918871 8.143404 2.522918 8 7 0 4.749766 7.192665 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094216 9.155845 15.951770 11 6 0 5.177051 7.424501 1.445422 12 6 0 4.907399 5.971741 2.921931 13 6 0 4.409612 7.546442 4.825095 14 6 0 2.907863 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116310 16 6 0 1.192926 7.401871 3.223027 17 6 0 0.433631 8.113246 2.305088 18 6 0 0.410128 9.510211 2.292656 19 6 0 1.248931 10.190772 3.153992 20 6 0 2.043158 9.495836 4.024220 21 6 0 2.555598 7.840712 6.469946 22 6 0 2.199205 7.118595 7.594461 23 6 0 1.758209 5.498295 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078307 6.427244 12.140659 27 6 0 0.727819 6.896012 13.397106 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751936 9.170815 12.544487 30 6 0 1.101799 8.691517 11.292746 31 6 0 0.200316 8.759815 14.899015 32 1 0 5.373554 7.889662 0.488792 33 1 0 4.812870 5.059326 3.492471 34 1 0 1.173326 6.319312 3.182823 35 1 0 -0.308280 10.011709 1.644777 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603939 4.615615 9.953053 38 1 0 1.206830 5.359115 12.003175 39 1 0 0.583148 6.203139 14.218657 40 1 0 0.623796 10.235381 12.707506 41 1 0 1.249792 9.378442 10.467176 42 1 0 4.665286 8.594502 4.965618 43 1 0 4.990889 6.931022 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796375 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581670 0.966934 0.000000 6 N 6.822968 5.695216 5.637976 4.205774 4.798501 7 N 6.502907 5.421451 3.634445 4.010506 4.666745 8 N 5.294923 5.486619 3.725986 2.862297 3.647188 9 N 2.603167 7.635114 4.755780 4.206359 4.250939 10 N 9.349852 14.606443 11.592908 11.723400 11.632480 11 C 7.254685 5.523614 4.879274 4.604266 5.197009 12 C 5.551415 5.646106 4.999242 3.045934 3.764947 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045004 2.347812 3.636403 2.790968 2.492812 17 C 6.330230 1.346786 4.098005 4.178310 3.823875 18 C 7.068361 2.373495 3.632516 5.068787 4.830562 19 C 6.722551 3.619621 2.371222 4.886618 4.842379 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687538 22 C 1.773307 6.657479 4.193747 2.867573 2.978499 23 C 1.687552 8.396325 6.615904 4.435644 4.364655 24 C 2.561937 8.533847 6.079129 4.901184 4.869136 25 C 3.993163 9.758234 7.082281 6.360725 6.305101 26 C 4.681303 10.830635 8.437503 7.306473 7.217373 27 C 6.060274 12.006399 9.451922 8.647053 8.550487 28 C 6.766360 12.217233 9.305899 9.139238 9.060213 29 C 6.317947 11.284204 8.100674 8.410094 8.359720 30 C 5.009524 10.028610 6.898876 7.026521 6.992080 31 C 8.190556 13.525700 10.549724 10.563979 10.477678 32 H 8.301482 5.819055 5.453695 5.621583 6.153525 33 H 4.985847 6.031708 5.593301 2.745061 3.459273 34 H 4.752290 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211804 3.376381 3.650222 37 H 2.420148 9.164328 7.683782 5.207579 5.092113 38 H 4.391923 10.864409 8.823595 7.149760 7.046612 39 H 6.745895 12.860014 10.478317 9.429528 9.316707 40 H 7.153217 11.643195 8.231978 9.042259 9.004988 41 H 4.964349 9.363086 5.957905 6.598403 6.596519 42 H 4.924982 6.232507 2.333623 3.303745 4.066248 43 H 3.900417 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565824 14.369765 13.532227 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509557 3.317559 2.959309 4.649677 12.066932 16 C 4.494831 3.862989 3.571513 5.576881 12.913329 17 C 5.211340 4.490628 4.564288 6.614753 13.696627 18 C 5.916267 4.716985 5.058540 6.857719 13.673015 19 C 5.891116 4.249522 4.619972 6.147190 12.909619 20 C 5.220409 3.514642 3.596922 5.048990 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458730 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025437 7.000423 1.339857 6.859777 25 C 10.293291 9.334205 8.364093 2.437734 5.388475 26 C 11.284657 10.497432 9.447307 3.717825 4.831630 27 C 12.604319 11.720446 10.715322 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174539 10.901870 10.111781 4.216134 3.510808 30 C 10.805628 9.580207 8.760983 2.831091 4.832448 31 C 14.420692 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582673 14.003396 34 H 4.305895 4.218044 3.692688 5.782717 13.141483 35 H 6.755700 5.620036 6.071330 7.777066 14.334168 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172988 8.867974 7.653217 3.343001 7.712459 38 H 11.127914 10.554941 9.419930 4.077540 5.630212 39 H 13.398772 12.623527 11.570682 5.822842 3.490125 40 H 12.675670 11.249439 10.565010 4.854160 3.493736 41 H 10.216301 8.837346 8.123582 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557011 11.819891 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566393 0.000000 16 C 4.362756 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124989 4.370419 2.804035 19 C 5.099176 5.589138 4.446906 3.861068 2.421162 20 C 4.556524 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838994 5.521063 3.569081 2.569770 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849134 24 C 9.028177 7.603025 5.678261 4.793892 5.765766 25 C 10.392045 9.027909 6.997616 6.163234 7.040830 26 C 11.497057 9.992716 8.115890 7.297791 8.250202 27 C 12.763923 11.316026 9.351899 8.557747 9.446306 28 C 13.032821 11.759548 9.612708 8.841934 9.599238 29 C 12.075616 10.958811 8.695182 7.937880 8.588064 30 C 10.732326 9.589073 7.354137 6.564345 7.257469 31 C 14.406600 13.167404 10.985186 10.236566 10.953091 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759278 3.830985 2.794921 2.180044 35 H 6.068133 6.719804 6.200844 5.454655 3.888685 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885975 6.538922 5.679022 6.811412 38 H 11.467111 9.825401 8.158863 7.344662 8.389085 39 H 13.629058 12.098294 10.231583 9.445044 10.377940 40 H 12.468669 11.501537 9.148508 8.431835 8.959592 41 H 10.031615 9.050659 6.721143 5.953507 6.522000 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269158 2.997266 22 C 4.494695 5.664279 6.085209 5.482615 4.292115 23 C 6.438192 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628626 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091492 8.425194 7.419269 26 C 8.971465 9.999833 10.340904 9.744405 8.730623 27 C 10.197259 11.162485 11.412439 10.772576 9.815304 28 C 10.436832 11.301121 11.380243 10.647148 9.770811 29 C 9.498066 10.298790 10.263141 9.458791 8.623679 30 C 8.172629 9.030994 9.063680 8.277000 7.373233 31 C 11.796524 12.612672 12.630415 11.878248 11.054363 32 H 5.019126 5.267994 5.524102 5.423183 5.115719 33 H 4.320198 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872305 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689139 37 H 7.295574 8.490843 9.168639 8.799752 7.691588 38 H 9.014657 10.111181 10.590586 10.082397 9.026385 39 H 11.077575 12.066649 12.377244 11.780123 10.812032 40 H 9.915040 10.618377 10.442252 9.574049 8.829551 41 H 7.509178 8.299791 8.218587 7.358161 6.492680 42 H 4.064022 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795013 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023061 11.367625 33 H 4.657975 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599329 6.246389 6.584635 7.954138 35 H 6.016417 7.075050 9.163553 8.899605 9.932463 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060370 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102217 5.911079 7.105125 43 H 2.769090 3.485394 5.213515 5.386460 6.700248 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504151 13.754808 13.975427 12.974609 11.645441 33 H 9.518892 10.870273 11.429839 10.739391 9.370654 34 H 8.958989 10.240245 10.620554 9.795376 8.450049 35 H 11.177412 12.202389 12.116711 10.983390 9.839438 36 H 6.256685 7.328339 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309310 9.459308 9.569011 8.549018 7.262259 43 H 7.710117 8.960139 9.318277 8.507796 7.182839 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007162 5.231225 3.863900 0.000000 35 H 13.322940 6.174352 7.359772 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603567 10.700542 7.227256 6.994571 10.089691 38 H 4.578616 12.503850 9.247998 8.872525 11.455942 39 H 2.673208 14.639041 11.586627 11.052214 13.168231 40 H 2.675695 13.317641 11.369114 10.312961 11.104178 41 H 4.596226 10.899083 8.944093 7.901007 8.981277 42 H 10.892000 4.586983 3.832677 4.533059 6.145959 43 H 10.692605 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216639 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303038 4.959897 2.478970 42 H 2.677659 7.076574 8.482680 10.392363 8.886110 43 H 3.315435 6.043049 7.672756 9.782189 9.039113 41 42 43 41 H 0.000000 42 H 6.522829 0.000000 43 H 6.670690 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708150088 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2881 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1772 1234. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 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 0.000000315 0.000000048 0.000000118 2 9 -0.000001253 -0.000000348 0.000000549 3 9 -0.000000601 0.000000018 -0.000000209 4 8 -0.000000346 -0.000000013 -0.000000081 5 1 -0.000000296 -0.000000080 0.000000141 6 7 -0.000001099 0.000000040 -0.000000650 7 7 -0.000001041 0.000000056 -0.000000638 8 7 -0.000000751 0.000000062 -0.000000598 9 7 0.000000408 -0.000000029 0.000000084 10 7 0.000001963 0.000000116 0.000000458 11 6 -0.000001233 0.000000023 -0.000000683 12 6 -0.000000814 0.000000053 -0.000000563 13 6 -0.000000471 0.000000078 -0.000000486 14 6 -0.000000407 -0.000000013 -0.000000137 15 6 -0.000000615 -0.000000147 0.000000078 16 6 -0.000000825 -0.000000173 0.000000216 17 6 -0.000001091 -0.000000280 0.000000385 18 6 -0.000001231 -0.000000341 0.000000278 19 6 -0.000000986 0.000000111 0.000000168 20 6 -0.000000787 -0.000000206 -0.000000035 21 6 -0.000000136 -0.000000003 -0.000000043 22 6 0.000000195 0.000000034 -0.000000015 23 6 0.000000696 0.000000071 0.000000106 24 6 0.000000695 0.000000085 0.000000097 25 6 0.000000968 0.000000055 0.000000211 26 6 0.000001277 0.000000090 0.000000239 27 6 0.000001528 0.000000051 0.000000337 28 6 0.000001491 0.000000074 0.000000310 29 6 0.000001191 0.000000110 0.000000234 30 6 0.000000934 0.000000031 0.000000191 31 6 0.000001720 0.000000144 0.000000504 32 1 -0.000001483 0.000000019 -0.000000741 33 1 -0.000000617 0.000000076 -0.000000532 34 1 -0.000000772 -0.000000171 0.000000267 35 1 -0.000001373 -0.000000297 0.000000475 36 1 -0.000000154 -0.000000005 -0.000000137 37 1 0.000000891 0.000000083 0.000000194 38 1 0.000001293 0.000000103 0.000000286 39 1 0.000001744 0.000000112 0.000000408 40 1 0.000001157 0.000000077 0.000000282 41 1 0.000000701 0.000000041 0.000000171 42 1 -0.000000503 0.000000100 -0.000000604 43 1 -0.000000283 0.000000148 -0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000026 Search for a local minimum. Step number 65 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 65 DE= 1.96D-11 DEPred=-3.50D-12 R=-5.58D+00 Trust test=-5.58D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00311 0.00408 0.00604 0.00864 Eigenvalues --- 0.01191 0.01510 0.01532 0.01698 0.01786 Eigenvalues --- 0.01814 0.01840 0.01901 0.02029 0.02064 Eigenvalues --- 0.02065 0.02100 0.02127 0.02132 0.02168 Eigenvalues --- 0.02169 0.02179 0.02201 0.02208 0.02231 Eigenvalues --- 0.02298 0.02386 0.02431 0.02470 0.02512 Eigenvalues --- 0.02533 0.03925 0.04654 0.04758 0.05470 Eigenvalues --- 0.05665 0.06272 0.06584 0.07232 0.07402 Eigenvalues --- 0.07637 0.08382 0.09412 0.12018 0.12643 Eigenvalues --- 0.15031 0.15727 0.15869 0.15902 0.15968 Eigenvalues --- 0.15989 0.16004 0.16006 0.16036 0.16086 Eigenvalues --- 0.16231 0.16539 0.18795 0.20816 0.22034 Eigenvalues --- 0.22641 0.22952 0.23117 0.23622 0.23780 Eigenvalues --- 0.23917 0.24275 0.24404 0.24771 0.24958 Eigenvalues --- 0.25065 0.25160 0.25486 0.25811 0.26186 Eigenvalues --- 0.27358 0.28627 0.31762 0.33367 0.34305 Eigenvalues --- 0.34403 0.34696 0.34970 0.35215 0.35323 Eigenvalues --- 0.35355 0.35376 0.35446 0.35558 0.35771 Eigenvalues --- 0.35855 0.35951 0.36413 0.36863 0.39820 Eigenvalues --- 0.40306 0.40709 0.41304 0.41762 0.42406 Eigenvalues --- 0.43074 0.43757 0.44611 0.45518 0.45577 Eigenvalues --- 0.46359 0.46517 0.46747 0.46981 0.48660 Eigenvalues --- 0.49409 0.50245 0.51476 0.51651 0.52155 Eigenvalues --- 0.53342 0.54280 0.54513 0.55786 0.56964 Eigenvalues --- 0.59822 0.66539 1.26375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.20923928D-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: 0.71270 0.28730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000178 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 -0.00000 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1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 -0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D79 -3.08239 -0.00000 -0.00000 0.00000 -0.00000 -3.08239 D80 0.05934 -0.00000 -0.00000 0.00000 -0.00000 0.05933 D81 0.07014 -0.00000 -0.00000 0.00000 -0.00000 0.07014 D82 -3.07132 -0.00000 -0.00000 0.00000 -0.00000 -3.07132 D83 -3.13894 0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.591211D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190078 5.349957 7.722739 2 9 0 -0.346562 7.424127 1.450543 3 9 0 2.945774 10.164499 4.810110 4 8 0 2.716803 5.927495 5.037833 5 1 0 1.769451 5.740043 4.989397 6 7 0 5.184291 6.078382 1.635294 7 7 0 4.918871 8.143404 2.522917 8 7 0 4.749766 7.192666 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094217 9.155845 15.951770 11 6 0 5.177051 7.424502 1.445421 12 6 0 4.907400 5.971741 2.921930 13 6 0 4.409613 7.546442 4.825095 14 6 0 2.907864 7.320050 5.132565 15 6 0 2.009286 8.103230 4.116310 16 6 0 1.192926 7.401871 3.223028 17 6 0 0.433630 8.113245 2.305089 18 6 0 0.410127 9.510210 2.292657 19 6 0 1.248930 10.190772 3.153993 20 6 0 2.043158 9.495836 4.024220 21 6 0 2.555599 7.840711 6.469946 22 6 0 2.199206 7.118595 7.594461 23 6 0 1.758210 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078304 6.427244 12.140658 27 6 0 0.727816 6.896012 13.397105 28 6 0 0.562308 8.272385 13.604355 29 6 0 0.751939 9.170815 12.544488 30 6 0 1.101801 8.691518 11.292747 31 6 0 0.200315 8.759816 14.899014 32 1 0 5.373553 7.889662 0.488791 33 1 0 4.812871 5.059327 3.492471 34 1 0 1.173326 6.319312 3.182824 35 1 0 -0.308282 10.011708 1.644779 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603940 4.615615 9.953053 38 1 0 1.206825 5.359114 12.003173 39 1 0 0.583143 6.203139 14.218656 40 1 0 0.623801 10.235382 12.707507 41 1 0 1.249797 9.378443 10.467177 42 1 0 4.665286 8.594503 4.965617 43 1 0 4.990890 6.931023 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796375 4.949017 4.249293 0.000000 5 H 2.792893 4.453890 4.581670 0.966934 0.000000 6 N 6.822969 5.695217 5.637975 4.205774 4.798501 7 N 6.502907 5.421451 3.634444 4.010505 4.666745 8 N 5.294924 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635112 4.755780 4.206359 4.250939 10 N 9.349852 14.606441 11.592908 11.723400 11.632480 11 C 7.254686 5.523615 4.879274 4.604266 5.197009 12 C 5.551416 5.646107 4.999242 3.045934 3.764947 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347812 3.636403 2.790968 2.492812 17 C 6.330229 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068786 4.830562 19 C 6.722550 3.619621 2.371223 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657478 4.193747 2.867573 2.978499 23 C 1.687552 8.396323 6.615904 4.435644 4.364654 24 C 2.561937 8.533846 6.079129 4.901184 4.869136 25 C 3.993163 9.758232 7.082281 6.360725 6.305101 26 C 4.681303 10.830632 8.437503 7.306473 7.217373 27 C 6.060274 12.006396 9.451922 8.647053 8.550487 28 C 6.766360 12.217231 9.305899 9.139238 9.060213 29 C 6.317947 11.284203 8.100674 8.410094 8.359721 30 C 5.009524 10.028610 6.898876 7.026521 6.992080 31 C 8.190557 13.525698 10.549724 10.563979 10.477678 32 H 8.301482 5.819055 5.453695 5.621583 6.153524 33 H 4.985848 6.031708 5.593301 2.745061 3.459273 34 H 4.752289 2.555676 4.535978 2.444770 1.988623 35 H 8.057004 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211804 3.376381 3.650222 37 H 2.420148 9.164326 7.683781 5.207579 5.092113 38 H 4.391923 10.864405 8.823595 7.149759 7.046611 39 H 6.745895 12.860011 10.478317 9.429528 9.316706 40 H 7.153217 11.643195 8.231978 9.042259 9.004988 41 H 4.964349 9.363087 5.957904 6.598403 6.596519 42 H 4.924983 6.232508 2.333622 3.303745 4.066248 43 H 3.900417 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796472 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066931 16 C 4.494832 3.862990 3.571513 5.576880 12.913328 17 C 5.211341 4.490628 4.564289 6.614752 13.696625 18 C 5.916267 4.716986 5.058540 6.857718 13.673013 19 C 5.891117 4.249522 4.619972 6.147189 12.909617 20 C 5.220409 3.514641 3.596922 5.048989 12.122310 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458731 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000423 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284658 10.497432 9.447308 3.717825 4.831630 27 C 12.604320 11.720447 10.715323 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174539 10.901870 10.111780 4.216134 3.510809 30 C 10.805628 9.580206 8.760982 2.831091 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582673 14.003397 34 H 4.305895 4.218044 3.692688 5.782716 13.141482 35 H 6.755701 5.620036 6.071331 7.777065 14.334166 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172988 8.867975 7.653217 3.343001 7.712459 38 H 11.127915 10.554942 9.419931 4.077541 5.630212 39 H 13.398773 12.623528 11.570683 5.822842 3.490125 40 H 12.675670 11.249438 10.565010 4.854160 3.493737 41 H 10.216300 8.837346 8.123581 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557012 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741322 3.840001 2.400691 18 C 5.271770 5.756928 5.124989 4.370419 2.804035 19 C 5.099176 5.589139 4.446906 3.861068 2.421162 20 C 4.556524 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569770 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849133 24 C 9.028177 7.603026 5.678261 4.793892 5.765766 25 C 10.392045 9.027909 6.997617 6.163234 7.040829 26 C 11.497058 9.992717 8.115891 7.297791 8.250200 27 C 12.763923 11.316027 9.351900 8.557747 9.446305 28 C 13.032821 11.759548 9.612708 8.841934 9.599237 29 C 12.075616 10.958811 8.695182 7.937880 8.588063 30 C 10.732325 9.589073 7.354137 6.564345 7.257468 31 C 14.406600 13.167404 10.985186 10.236566 10.953090 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759279 3.830986 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888685 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645557 7.885975 6.538922 5.679022 6.811412 38 H 11.467112 9.825403 8.158864 7.344662 8.389084 39 H 13.629059 12.098295 10.231585 9.445044 10.377939 40 H 12.468669 11.501537 9.148507 8.431835 8.959592 41 H 10.031614 9.050658 6.721142 5.953507 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682207 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292114 23 C 6.438191 7.627957 8.226863 7.786925 6.663114 24 C 6.546290 7.628624 7.996227 7.389754 6.305837 25 C 7.851457 8.844163 9.091490 8.425193 7.419268 26 C 8.971464 9.999831 10.340902 9.744404 8.730621 27 C 10.197258 11.162483 11.412437 10.772574 9.815303 28 C 10.436830 11.301120 11.380241 10.647147 9.770810 29 C 9.498065 10.298789 10.263140 9.458790 8.623679 30 C 8.172628 9.030994 9.063679 8.277000 7.373232 31 C 11.796523 12.612670 12.630413 11.878247 11.054363 32 H 5.019126 5.267994 5.524103 5.423183 5.115719 33 H 4.320198 5.469374 6.374487 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872305 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295573 8.490842 9.168637 8.799751 7.691587 38 H 9.014655 10.111177 10.590583 10.082395 9.026384 39 H 11.077573 12.066646 12.377241 11.780121 10.812031 40 H 9.915040 10.618377 10.442251 9.574048 8.829550 41 H 7.509179 8.299791 8.218587 7.358161 6.492680 42 H 4.064022 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862209 10.023061 11.367626 33 H 4.657976 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599329 6.246388 6.584634 7.954137 35 H 6.016417 7.075049 9.163551 8.899604 9.932461 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213516 5.386461 6.700248 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504152 13.754809 13.975427 12.974609 11.645440 33 H 9.518893 10.870274 11.429840 10.739391 9.370654 34 H 8.958988 10.240243 10.620553 9.795375 8.450048 35 H 11.177409 12.202386 12.116709 10.983388 9.839437 36 H 6.256685 7.328340 7.316420 6.222814 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459309 9.569012 8.549018 7.262259 43 H 7.710119 8.960141 9.318277 8.507796 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848289 4.165003 0.000000 34 H 12.007161 5.231225 3.863901 0.000000 35 H 13.322937 6.174353 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512119 5.830691 37 H 6.603567 10.700542 7.227257 6.994570 10.089689 38 H 4.578616 12.503851 9.248000 8.872523 11.455938 39 H 2.673208 14.639042 11.586628 11.052212 13.168227 40 H 2.675695 13.317640 11.369114 10.312961 11.104177 41 H 4.596226 10.899083 8.944092 7.901007 8.981277 42 H 10.892000 4.586983 3.832677 4.533060 6.145959 43 H 10.692606 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482682 10.392364 8.886109 43 H 3.315434 6.043050 7.672759 9.782192 9.039112 41 42 43 41 H 0.000000 42 H 6.522828 0.000000 43 H 6.670689 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708379357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2034 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2528 1384. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 1 cycles NFock= 1 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 0.000000311 0.000000043 0.000000092 2 9 -0.000001235 -0.000000331 0.000000548 3 9 -0.000000716 -0.000000058 -0.000000288 4 8 -0.000000351 -0.000000032 -0.000000083 5 1 -0.000000285 -0.000000067 0.000000143 6 7 -0.000001119 0.000000009 -0.000000585 7 7 -0.000001002 0.000000107 -0.000000683 8 7 -0.000000762 0.000000005 -0.000000593 9 7 0.000000406 -0.000000048 0.000000078 10 7 0.000001958 0.000000129 0.000000496 11 6 -0.000001221 0.000000061 -0.000000672 12 6 -0.000000823 0.000000015 -0.000000600 13 6 -0.000000478 0.000000105 -0.000000458 14 6 -0.000000440 -0.000000040 -0.000000082 15 6 -0.000000636 -0.000000046 0.000000053 16 6 -0.000000829 -0.000000175 0.000000223 17 6 -0.000001132 -0.000000370 0.000000362 18 6 -0.000001247 -0.000000351 0.000000240 19 6 -0.000000912 0.000000143 0.000000240 20 6 -0.000000670 -0.000000163 0.000000049 21 6 -0.000000142 0.000000005 -0.000000029 22 6 0.000000209 0.000000072 -0.000000071 23 6 0.000000698 0.000000077 0.000000135 24 6 0.000000701 0.000000094 0.000000134 25 6 0.000000971 0.000000047 0.000000200 26 6 0.000001324 0.000000107 0.000000252 27 6 0.000001574 0.000000117 0.000000365 28 6 0.000001480 0.000000122 0.000000343 29 6 0.000001129 0.000000056 0.000000279 30 6 0.000000871 0.000000031 0.000000219 31 6 0.000001761 0.000000080 0.000000346 32 1 -0.000001475 0.000000020 -0.000000743 33 1 -0.000000622 0.000000096 -0.000000544 34 1 -0.000000771 -0.000000179 0.000000259 35 1 -0.000001380 -0.000000278 0.000000449 36 1 -0.000000155 -0.000000026 -0.000000142 37 1 0.000000889 0.000000073 0.000000199 38 1 0.000001332 0.000000099 0.000000297 39 1 0.000001786 0.000000114 0.000000409 40 1 0.000001124 0.000000053 0.000000263 41 1 0.000000663 0.000000043 0.000000152 42 1 -0.000000505 0.000000099 -0.000000608 43 1 -0.000000280 0.000000144 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000066 Search for a local minimum. Step number 66 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 66 Trust test= 0.00D+00 RLast= 5.11D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00082 0.00260 0.00410 0.00551 0.00841 Eigenvalues --- 0.01191 0.01501 0.01522 0.01694 0.01783 Eigenvalues --- 0.01811 0.01826 0.01939 0.02026 0.02063 Eigenvalues --- 0.02064 0.02068 0.02127 0.02132 0.02168 Eigenvalues --- 0.02170 0.02182 0.02201 0.02208 0.02280 Eigenvalues --- 0.02306 0.02383 0.02423 0.02471 0.02511 Eigenvalues --- 0.02542 0.03925 0.04646 0.04749 0.05444 Eigenvalues --- 0.05627 0.06288 0.06577 0.07061 0.07373 Eigenvalues --- 0.07632 0.08380 0.09392 0.11818 0.12599 Eigenvalues --- 0.14911 0.15728 0.15816 0.15896 0.15971 Eigenvalues --- 0.15988 0.16005 0.16006 0.16035 0.16085 Eigenvalues --- 0.16230 0.16521 0.18723 0.20771 0.22031 Eigenvalues --- 0.22633 0.22914 0.23088 0.23578 0.23762 Eigenvalues --- 0.23900 0.24254 0.24403 0.24742 0.24968 Eigenvalues --- 0.25065 0.25152 0.25479 0.25808 0.26144 Eigenvalues --- 0.27336 0.28634 0.31722 0.33360 0.34261 Eigenvalues --- 0.34390 0.34712 0.34970 0.35218 0.35323 Eigenvalues --- 0.35356 0.35378 0.35446 0.35558 0.35782 Eigenvalues --- 0.35844 0.35955 0.36380 0.36833 0.39830 Eigenvalues --- 0.40246 0.40882 0.41400 0.41828 0.42408 Eigenvalues --- 0.42963 0.43614 0.44561 0.45520 0.45586 Eigenvalues --- 0.46418 0.46487 0.46682 0.46930 0.48760 Eigenvalues --- 0.49334 0.50181 0.51523 0.51796 0.52175 Eigenvalues --- 0.53356 0.54237 0.54582 0.55722 0.56920 Eigenvalues --- 0.59780 0.66383 1.26391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.21304852D-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: 0.09394 0.90606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000272 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 -0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 0.00000 0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 0.00000 -0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 0.00000 0.00000 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2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 -0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 -0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 -0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 -0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 0.00000 2.19058 A48 2.12513 0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 -0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 0.00000 2.09891 A51 2.23546 -0.00000 -0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 -0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12308 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 -0.00000 0.00000 0.00000 2.07942 A58 2.10565 0.00000 -0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 -0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 -0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 0.00000 2.09600 A65 2.09263 -0.00000 -0.00000 0.00000 -0.00000 2.09263 A66 2.09455 0.00000 -0.00000 0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 -0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 -0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 -0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 -0.00000 0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 -0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 -0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 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0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00000 0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 0.00000 0.00000 -0.00000 0.00000 -3.08239 D80 0.05933 0.00000 0.00000 -0.00000 0.00000 0.05933 D81 0.07014 0.00000 0.00000 -0.00000 0.00000 0.07014 D82 -3.07132 0.00000 0.00000 -0.00000 0.00000 -3.07132 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D85 0.00253 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D87 3.13921 -0.00000 -0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.346799D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190076 5.349958 7.722739 2 9 0 -0.346559 7.424128 1.450538 3 9 0 2.945772 10.164500 4.810111 4 8 0 2.716801 5.927495 5.037833 5 1 0 1.769448 5.740043 4.989396 6 7 0 5.184292 6.078381 1.635297 7 7 0 4.918872 8.143403 2.522919 8 7 0 4.749765 7.192665 3.469667 9 7 0 1.877531 7.722022 8.748460 10 7 0 -0.094213 9.155843 15.951772 11 6 0 5.177052 7.424500 1.445423 12 6 0 4.907399 5.971741 2.921933 13 6 0 4.409611 7.546443 4.825096 14 6 0 2.907861 7.320051 5.132565 15 6 0 2.009285 8.103231 4.116309 16 6 0 1.192927 7.401871 3.223025 17 6 0 0.433632 8.113246 2.305085 18 6 0 0.410129 9.510211 2.292653 19 6 0 1.248931 10.190773 3.153990 20 6 0 2.043157 9.495836 4.024219 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199203 7.118595 7.594461 23 6 0 1.758209 5.498296 9.347336 24 6 0 1.637113 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078308 6.427244 12.140658 27 6 0 0.727820 6.896011 13.397106 28 6 0 0.562310 8.272384 13.604356 29 6 0 0.751937 9.170814 12.544488 30 6 0 1.101799 8.691517 11.292747 31 6 0 0.200318 8.759814 14.899016 32 1 0 5.373556 7.889661 0.488794 33 1 0 4.812869 5.059326 3.492473 34 1 0 1.173327 6.319312 3.182822 35 1 0 -0.308278 10.011708 1.644773 36 1 0 2.567367 8.918199 6.597740 37 1 0 1.603940 4.615616 9.953053 38 1 0 1.206830 5.359115 12.003174 39 1 0 0.583149 6.203138 14.218657 40 1 0 0.623798 10.235381 12.707507 41 1 0 1.249793 9.378443 10.467177 42 1 0 4.665284 8.594503 4.965618 43 1 0 4.990887 6.931023 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822967 5.695215 5.637977 4.205773 4.798501 7 N 6.502906 5.421450 3.634446 4.010506 4.666745 8 N 5.294922 5.486618 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606447 11.592908 11.723400 11.632481 11 C 7.254684 5.523614 4.879276 4.604266 5.197009 12 C 5.551414 5.646105 4.999243 3.045934 3.764946 13 C 4.259955 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615903 4.435643 4.364655 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758237 7.082280 6.360725 6.305102 26 C 4.681302 10.830637 8.437502 7.306473 7.217374 27 C 6.060274 12.006402 9.451921 8.647052 8.550488 28 C 6.766360 12.217237 9.305898 9.139237 9.060214 29 C 6.317947 11.284208 8.100674 8.410094 8.359722 30 C 5.009524 10.028614 6.898875 7.026521 6.992081 31 C 8.190556 13.525705 10.549723 10.563979 10.477679 32 H 8.301481 5.819054 5.453697 5.621583 6.153524 33 H 4.985846 6.031707 5.593301 2.745061 3.459272 34 H 4.752291 2.555676 4.535978 2.444769 1.988623 35 H 8.057006 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650222 37 H 2.420148 9.164330 7.683780 5.207579 5.092114 38 H 4.391923 10.864411 8.823594 7.149759 7.046612 39 H 6.745894 12.860017 10.478316 9.429527 9.316707 40 H 7.153217 11.643200 8.231978 9.042259 9.004989 41 H 4.964349 9.363090 5.957904 6.598403 6.596520 42 H 4.924981 6.232507 2.333623 3.303745 4.066248 43 H 3.900415 6.727621 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369765 13.532226 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509557 3.317559 2.959309 4.649678 12.066933 16 C 4.494831 3.862989 3.571512 5.576882 12.913332 17 C 5.211339 4.490627 4.564288 6.614755 13.696631 18 C 5.916266 4.716985 5.058540 6.857720 13.673019 19 C 5.891117 4.249522 4.619972 6.147191 12.909621 20 C 5.220410 3.514642 3.596923 5.048990 12.122312 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850235 1.341384 8.902515 23 C 8.458729 7.972393 6.809353 2.306046 7.773525 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334204 8.364091 2.437734 5.388475 26 C 11.284655 10.497430 9.447305 3.717824 4.831630 27 C 12.604317 11.720445 10.715321 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060872 2.592660 29 C 12.174538 10.901870 10.111780 4.216134 3.510809 30 C 10.805627 9.580206 8.760982 2.831091 4.832448 31 C 14.420691 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582671 14.003394 34 H 4.305894 4.218043 3.692687 5.782718 13.141486 35 H 6.755700 5.620036 6.071330 7.777069 14.334174 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172986 8.867973 7.653215 3.343001 7.712459 38 H 11.127912 10.554940 9.419928 4.077540 5.630212 39 H 13.398770 12.623526 11.570681 5.822842 3.490125 40 H 12.675670 11.249438 10.565009 4.854160 3.493737 41 H 10.216300 8.837346 8.123582 2.468151 5.651255 42 H 4.206100 2.496913 2.051867 4.779402 11.985971 43 H 3.978142 3.230267 2.077207 4.557010 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991645 3.596469 2.567885 1.398679 17 C 4.869643 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556525 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619823 23 C 8.822640 7.171287 5.628098 4.733370 5.849134 24 C 9.028176 7.603024 5.678260 4.793892 5.765767 25 C 10.392044 9.027907 6.997615 6.163234 7.040830 26 C 11.497056 9.992714 8.115888 7.297791 8.250202 27 C 12.763921 11.316024 9.351898 8.557747 9.446307 28 C 13.032820 11.759546 9.612706 8.841934 9.599239 29 C 12.075616 10.958810 8.695181 7.937880 8.588065 30 C 10.732325 9.589072 7.354136 6.564345 7.257470 31 C 14.406599 13.167402 10.985184 10.236566 10.953092 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185046 34 H 4.502201 3.759277 3.830985 2.794921 2.180044 35 H 6.068133 6.719804 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885973 6.538920 5.679022 6.811412 38 H 11.467109 9.825399 8.158861 7.344661 8.389085 39 H 13.629056 12.098292 10.231582 9.445044 10.377940 40 H 12.468669 11.501536 9.148507 8.431835 8.959594 41 H 10.031615 9.050658 6.721142 5.953508 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983977 4.269159 2.997266 22 C 4.494696 5.664280 6.085210 5.482615 4.292115 23 C 6.438193 7.627959 8.226866 7.786927 6.663114 24 C 6.546292 7.628627 7.996230 7.389757 6.305838 25 C 7.851460 8.844167 9.091494 8.425196 7.419269 26 C 8.971467 9.999835 10.340907 9.744407 8.730623 27 C 10.197261 11.162488 11.412442 10.772577 9.815305 28 C 10.436834 11.301124 11.380246 10.647150 9.770812 29 C 9.498068 10.298793 10.263145 9.458793 8.623681 30 C 8.172631 9.030997 9.063683 8.277003 7.373234 31 C 11.796526 12.612675 12.630419 11.878251 11.054365 32 H 5.019126 5.267993 5.524102 5.423184 5.115720 33 H 4.320197 5.469372 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295575 8.490845 9.168640 8.799753 7.691588 38 H 9.014658 10.111182 10.590588 10.082398 9.026385 39 H 11.077577 12.066651 12.377246 11.780125 10.812032 40 H 9.915043 10.618381 10.442256 9.574052 8.829552 41 H 7.509181 8.299794 8.218590 7.358164 6.492681 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611919 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281870 6.618388 7.223215 8.667981 34 H 3.876920 4.599330 6.246390 6.584636 7.954140 35 H 6.016418 7.075051 9.163555 8.899608 9.932467 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191890 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102215 5.911078 7.105123 43 H 2.769089 3.485392 5.213513 5.386458 6.700245 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504150 13.754807 13.975426 12.974609 11.645441 33 H 9.518890 10.870271 11.429837 10.739389 9.370652 34 H 8.958991 10.240247 10.620556 9.795378 8.450051 35 H 11.177415 12.202393 12.116716 10.983394 9.839442 36 H 6.256685 7.328339 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309546 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309309 9.459306 9.569010 8.549017 7.262258 43 H 7.710115 8.960137 9.318274 8.507794 7.182837 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848286 4.165003 0.000000 34 H 12.007164 5.231224 3.863899 0.000000 35 H 13.322945 6.174351 7.359771 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227254 6.994572 10.089693 38 H 4.578616 12.503848 9.247996 8.872526 11.455944 39 H 2.673208 14.639040 11.586624 11.052216 13.168235 40 H 2.675695 13.317641 11.369113 10.312963 11.104183 41 H 4.596226 10.899083 8.944091 7.901010 8.981281 42 H 10.891999 4.586983 3.832677 4.533059 6.145959 43 H 10.692603 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113438 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076572 8.482678 10.392361 8.886109 43 H 3.315434 6.043047 7.672754 9.782187 9.039111 41 42 43 41 H 0.000000 42 H 6.522828 0.000000 43 H 6.670688 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708314941 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2672 625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1957 1850. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 1 cycles NFock= 1 Conv=0.10D-07 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 0.000000005 0.000000037 2 9 -0.000001248 -0.000000297 0.000000629 3 9 -0.000000573 0.000000009 -0.000000278 4 8 -0.000000284 -0.000000020 -0.000000088 5 1 -0.000000358 -0.000000088 0.000000155 6 7 -0.000001129 0.000000063 -0.000000699 7 7 -0.000001058 -0.000000001 -0.000000599 8 7 -0.000000729 0.000000097 -0.000000557 9 7 0.000000436 0.000000097 0.000000049 10 7 0.000001930 0.000000126 0.000000408 11 6 -0.000001279 0.000000025 -0.000000710 12 6 -0.000000769 0.000000093 -0.000000550 13 6 -0.000000465 0.000000051 -0.000000563 14 6 -0.000000314 0.000000020 -0.000000211 15 6 -0.000000664 -0.000000124 0.000000016 16 6 -0.000000859 -0.000000171 0.000000199 17 6 -0.000001049 -0.000000166 0.000000367 18 6 -0.000001133 -0.000000141 0.000000460 19 6 -0.000001092 -0.000000460 0.000000052 20 6 -0.000000847 0.000000038 -0.000000093 21 6 -0.000000080 0.000000028 -0.000000180 22 6 0.000000161 -0.000000030 0.000000107 23 6 0.000000661 0.000000058 0.000000184 24 6 0.000000677 -0.000000029 0.000000159 25 6 0.000000971 0.000000076 0.000000218 26 6 0.000001225 0.000000084 0.000000280 27 6 0.000001479 0.000000027 0.000000317 28 6 0.000001495 0.000000049 0.000000292 29 6 0.000001231 0.000000124 0.000000222 30 6 0.000000991 0.000000049 0.000000201 31 6 0.000001721 0.000000159 0.000000594 32 1 -0.000001495 0.000000018 -0.000000743 33 1 -0.000000608 0.000000047 -0.000000519 34 1 -0.000000769 -0.000000174 0.000000268 35 1 -0.000001351 -0.000000332 0.000000537 36 1 -0.000000152 0.000000057 -0.000000122 37 1 0.000000868 0.000000046 0.000000214 38 1 0.000001282 0.000000086 0.000000283 39 1 0.000001722 0.000000117 0.000000409 40 1 0.000001164 0.000000093 0.000000291 41 1 0.000000721 0.000000050 0.000000162 42 1 -0.000000505 0.000000113 -0.000000587 43 1 -0.000000268 0.000000132 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000086 Search for a local minimum. Step number 67 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 67 DE= 0.00D+00 DEPred=-3.35D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.65D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00031 0.00333 0.00409 0.00753 0.00879 Eigenvalues --- 0.01186 0.01500 0.01556 0.01684 0.01758 Eigenvalues --- 0.01788 0.01819 0.01982 0.02036 0.02052 Eigenvalues --- 0.02064 0.02116 0.02129 0.02135 0.02167 Eigenvalues --- 0.02174 0.02186 0.02202 0.02211 0.02215 Eigenvalues --- 0.02358 0.02391 0.02463 0.02486 0.02525 Eigenvalues --- 0.02587 0.03925 0.04642 0.04758 0.05478 Eigenvalues --- 0.05655 0.06262 0.06584 0.07324 0.07505 Eigenvalues --- 0.07615 0.08387 0.09418 0.12033 0.12567 Eigenvalues --- 0.15024 0.15716 0.15869 0.15915 0.15963 Eigenvalues --- 0.15993 0.16005 0.16006 0.16037 0.16094 Eigenvalues --- 0.16193 0.16569 0.18798 0.20811 0.22031 Eigenvalues --- 0.22660 0.22922 0.23097 0.23550 0.23759 Eigenvalues --- 0.23916 0.24298 0.24407 0.24753 0.24942 Eigenvalues --- 0.25093 0.25165 0.25486 0.25806 0.26144 Eigenvalues --- 0.27359 0.28628 0.31748 0.33427 0.34277 Eigenvalues --- 0.34379 0.34700 0.34973 0.35216 0.35316 Eigenvalues --- 0.35351 0.35370 0.35445 0.35558 0.35770 Eigenvalues --- 0.35842 0.35958 0.36292 0.36831 0.39789 Eigenvalues --- 0.40014 0.40335 0.41261 0.41762 0.42392 Eigenvalues --- 0.43017 0.43647 0.44610 0.45522 0.45576 Eigenvalues --- 0.46259 0.46493 0.46741 0.46956 0.48644 Eigenvalues --- 0.49315 0.50200 0.51406 0.51656 0.52150 Eigenvalues --- 0.53271 0.54281 0.54366 0.55733 0.56941 Eigenvalues --- 0.59803 0.66459 1.26327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.94124489D-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: 0.57747 0.42253 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002287 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 3.35106 0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 0.00000 2.04956 R40 2.64882 0.00000 -0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 -0.00000 0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90485 A3 1.78744 -0.00000 -0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 -0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 -0.00000 0.00000 0.00000 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3.13618 D77 -3.12858 0.00000 -0.00000 0.00000 0.00000 -3.12858 D78 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D79 -3.08239 -0.00000 -0.00000 -0.00000 -0.00000 -3.08239 D80 0.05933 -0.00000 -0.00000 0.00000 0.00000 0.05933 D81 0.07014 -0.00000 -0.00000 0.00000 0.00000 0.07014 D82 -3.07132 -0.00000 -0.00000 0.00000 0.00000 -3.07132 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 -0.00000 0.00000 0.00000 0.00782 D85 0.00253 0.00000 -0.00000 0.00000 0.00000 0.00253 D86 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13920 D88 -0.00122 -0.00000 -0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.459144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190091 5.349954 7.722741 2 9 0 -0.346590 7.424129 1.450587 3 9 0 2.945799 10.164495 4.810108 4 8 0 2.716823 5.927491 5.037836 5 1 0 1.769470 5.740039 4.989400 6 7 0 5.184275 6.078386 1.635272 7 7 0 4.918864 8.143406 2.522903 8 7 0 4.749771 7.192665 3.469650 9 7 0 1.877553 7.722020 8.748462 10 7 0 -0.094259 9.155852 15.951753 11 6 0 5.177032 7.424506 1.445402 12 6 0 4.907399 5.971742 2.921911 13 6 0 4.409630 7.546438 4.825084 14 6 0 2.907884 7.320046 5.132567 15 6 0 2.009296 8.103228 4.116322 16 6 0 1.192923 7.401869 3.223051 17 6 0 0.433616 8.113245 2.305122 18 6 0 0.410116 9.510210 2.292690 19 6 0 1.248933 10.190770 3.154013 20 6 0 2.043171 9.495833 4.024231 21 6 0 2.555628 7.840707 6.469950 22 6 0 2.199228 7.118592 7.594464 23 6 0 1.758215 5.498295 9.347337 24 6 0 1.637124 6.842511 9.730233 25 6 0 1.268097 7.316334 11.073656 26 6 0 1.078295 6.427246 12.140654 27 6 0 0.727797 6.896015 13.397097 28 6 0 0.562289 8.272389 13.604345 29 6 0 0.751931 9.170818 12.544479 30 6 0 1.101804 8.691519 11.292742 31 6 0 0.200284 8.759821 14.899000 32 1 0 5.373523 7.889669 0.488772 33 1 0 4.812878 5.059326 3.492450 34 1 0 1.173319 6.319310 3.182847 35 1 0 -0.308301 10.011709 1.644821 36 1 0 2.567405 8.918195 6.597745 37 1 0 1.603937 4.615615 9.953052 38 1 0 1.206815 5.359116 12.003171 39 1 0 0.583114 6.203143 14.218647 40 1 0 0.623793 10.235385 12.707496 41 1 0 1.249808 9.378444 10.467172 42 1 0 4.665305 8.594498 4.965608 43 1 0 4.990913 6.931017 5.516154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076501 0.000000 3 F 5.677528 5.443878 0.000000 4 O 2.796375 4.949018 4.249293 0.000000 5 H 2.792892 4.453882 4.581671 0.966934 0.000000 6 N 6.822979 5.695227 5.637964 4.205774 4.798494 7 N 6.502914 5.421461 3.634431 4.010506 4.666740 8 N 5.294934 5.486628 3.725978 2.862298 3.647184 9 N 2.603167 7.635086 4.755782 4.206359 4.250939 10 N 9.349852 14.606380 11.592910 11.723399 11.632474 11 C 7.254693 5.523625 4.879261 4.604266 5.197002 12 C 5.551428 5.646116 4.999233 3.045935 3.764943 13 C 4.259966 5.832994 2.999541 2.351989 3.203205 14 C 3.332490 4.915223 2.862919 1.408790 1.952666 15 C 4.540866 3.621811 2.367952 2.466498 2.530700 16 C 5.044989 2.347812 3.636403 2.790969 2.492805 17 C 6.330212 1.346786 4.098005 4.178311 3.823868 18 C 7.068345 2.373495 3.632516 5.068787 4.830557 19 C 6.722541 3.619621 2.371222 4.886619 4.842377 20 C 5.557776 4.077567 1.370930 3.770181 3.887474 21 C 2.811931 5.812952 2.882238 2.395273 2.687542 22 C 1.773307 6.657460 4.193749 2.867573 2.978500 23 C 1.687552 8.396291 6.615907 4.435644 4.364651 24 C 2.561937 8.533812 6.079131 4.901184 4.869134 25 C 3.993163 9.758191 7.082284 6.360724 6.305098 26 C 4.681303 10.830586 8.437505 7.306473 7.217369 27 C 6.060274 12.006345 9.451925 8.647052 8.550482 28 C 6.766360 12.217178 9.305901 9.139237 9.060208 29 C 6.317947 11.284153 8.100676 8.410093 8.359716 30 C 5.009524 10.028566 6.898878 7.026520 6.992077 31 C 8.190556 13.525641 10.549726 10.563978 10.477672 32 H 8.301488 5.819065 5.453680 5.621582 6.153516 33 H 4.985864 6.031717 5.593295 2.745064 3.459271 34 H 4.752275 2.555675 4.535979 2.444772 1.988614 35 H 8.056986 2.595143 4.542196 6.111036 5.809519 36 H 3.760362 6.100560 2.211807 3.376381 3.650226 37 H 2.420148 9.164291 7.683784 5.207579 5.092109 38 H 4.391924 10.864362 8.823598 7.149760 7.046607 39 H 6.745895 12.859958 10.478320 9.429528 9.316701 40 H 7.153216 11.643144 8.231979 9.042257 9.004984 41 H 4.964349 9.363047 5.957906 6.598402 6.596517 42 H 4.924991 6.232514 2.333617 3.303745 4.066247 43 H 3.900435 6.727625 3.890549 2.531273 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014575 6.941521 6.032885 0.000000 10 N 15.565839 14.369775 13.532243 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019336 15.531203 12 C 1.320407 2.208045 1.347412 6.796479 14.315443 13 C 3.595852 2.432227 1.441545 4.672808 12.111068 14 C 4.353705 3.395925 2.484766 3.781251 11.377075 15 C 4.509555 3.317557 2.959309 4.649666 12.066913 16 C 4.494835 3.862994 3.571519 5.576862 12.913293 17 C 5.211345 4.490634 4.564294 6.614729 13.696577 18 C 5.916267 4.716987 5.058543 6.857696 13.672965 19 C 5.891112 4.249517 4.619970 6.147174 12.909584 20 C 5.220403 3.514635 3.596918 5.048980 12.122292 21 C 5.778380 4.610389 3.773065 2.380229 9.932577 22 C 6.745703 5.845288 4.850242 1.341384 8.902515 23 C 8.458743 7.972403 6.809368 2.306046 7.773525 24 C 8.870996 8.025444 7.000434 1.339857 6.859777 25 C 10.293302 9.334212 8.364105 2.437734 5.388475 26 C 11.284672 10.497442 9.447322 3.717825 4.831630 27 C 12.604335 11.720457 10.715338 4.859427 3.508404 28 C 13.016725 11.907760 11.018750 5.060872 2.592660 29 C 12.174547 10.901875 10.111791 4.216134 3.510808 30 C 10.805635 9.580211 8.760992 2.831091 4.832448 31 C 14.420706 13.259440 12.400962 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970641 16.450035 33 H 2.150705 3.234626 2.134394 6.582684 14.003419 34 H 4.305903 4.218051 3.692697 5.782700 13.141449 35 H 6.755702 5.620039 6.071334 7.777039 14.334106 36 H 6.287977 4.768018 4.186305 2.555839 9.728227 37 H 9.173003 8.867985 7.653232 3.343001 7.712459 38 H 11.127932 10.554954 9.419948 4.077541 5.630212 39 H 13.398790 12.623540 11.570701 5.822842 3.490125 40 H 12.675677 11.249442 10.565019 4.854160 3.493736 41 H 10.216304 8.837347 8.123588 2.468151 5.651255 42 H 4.206101 2.496914 2.051867 4.779410 11.985990 43 H 3.978142 3.230268 2.077207 4.557029 11.819923 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330719 3.271541 1.549529 0.000000 15 C 4.198693 3.790627 2.563974 1.566393 0.000000 16 C 4.362760 3.991652 3.596473 2.567886 1.398679 17 C 4.869648 4.998120 4.741326 3.840002 2.400690 18 C 5.271769 5.756930 5.124991 4.370420 2.804035 19 C 5.099170 5.589137 4.446907 3.861069 2.421162 20 C 4.556516 4.673128 3.168854 2.590403 1.396058 21 C 5.682522 4.648918 2.495897 1.477757 2.430423 22 C 6.838996 5.521069 3.569089 2.569769 3.619814 23 C 8.822651 7.171304 5.628113 4.733371 5.849123 24 C 9.028183 7.603038 5.678273 4.793892 5.765754 25 C 10.392052 9.027923 6.997630 6.163234 7.040815 26 C 11.497068 9.992734 8.115907 7.297792 8.250187 27 C 12.763934 11.316045 9.351917 8.557747 9.446290 28 C 13.032830 11.759564 9.612724 8.841934 9.599220 29 C 12.075621 10.958823 8.695196 7.937879 8.588047 30 C 10.732330 9.589084 7.354149 6.564344 7.257453 31 C 14.406609 13.167421 10.985203 10.236565 10.953072 32 H 1.081724 3.133031 4.455390 5.288543 4.952045 33 H 3.149141 1.080256 2.850307 3.380805 4.185048 34 H 4.502209 3.759288 3.830991 2.794923 2.180045 35 H 6.068135 6.719808 6.200847 5.454656 3.888685 36 H 5.965559 5.260124 2.901350 2.194710 2.670789 37 H 9.645568 7.885993 6.538937 5.679023 6.811401 38 H 11.467124 9.825422 8.158881 7.344663 8.389071 39 H 13.629072 12.098315 10.231602 9.445045 10.377923 40 H 12.468672 11.501548 9.148520 8.431834 8.959575 41 H 10.031615 9.050666 6.721151 5.953506 6.521986 42 H 3.744675 3.333790 1.087909 2.177300 2.831434 43 H 4.104777 2.767179 1.092800 2.153484 3.496234 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548506 4.682201 4.983970 4.269155 2.997264 22 C 4.494681 5.664262 6.085193 5.482604 4.292108 23 C 6.438170 7.627930 8.226839 7.786909 6.663105 24 C 6.546268 7.628596 7.996200 7.389736 6.305827 25 C 7.851431 8.844129 9.091457 8.425170 7.419255 26 C 8.971436 9.999795 10.340867 9.744380 8.730609 27 C 10.197228 11.162442 11.412397 10.772547 9.815288 28 C 10.436799 11.301077 11.380198 10.647118 9.770794 29 C 9.498036 10.298749 10.263099 9.458761 8.623663 30 C 8.172601 9.030957 9.063643 8.276974 7.373218 31 C 11.796490 12.612624 12.630367 11.878216 11.054346 32 H 5.019129 5.267997 5.524101 5.423175 5.115709 33 H 4.320204 5.469379 6.374489 6.256834 5.257058 34 H 1.083483 2.129734 3.399515 3.872306 3.399245 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946771 4.860824 4.851585 3.900911 2.689138 37 H 7.295551 8.490813 9.168611 8.799734 7.691578 38 H 9.014629 10.111143 10.590550 10.082373 9.026372 39 H 11.077543 12.066604 12.377200 11.780094 10.812016 40 H 9.915010 10.618335 10.442209 9.574018 8.829534 41 H 7.509153 8.299757 8.218553 7.358137 6.492665 42 H 4.064026 5.021651 5.107803 4.183487 2.928171 43 H 4.461475 5.698891 6.166577 5.496192 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795013 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611915 7.820587 9.862216 10.023065 11.367630 33 H 4.657979 5.281881 6.618410 7.223233 8.668001 34 H 3.876915 4.599316 6.246368 6.584613 7.954113 35 H 6.016411 7.075032 9.163523 8.899572 9.932422 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081580 2.238262 2.943199 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477453 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894961 6.102229 5.911091 7.105138 43 H 2.769094 3.485407 5.213539 5.386483 6.700273 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504160 13.754817 13.975433 12.974611 11.645442 33 H 9.518915 10.870297 11.429860 10.739408 9.370669 34 H 8.958961 10.240215 10.620523 9.795347 8.450023 35 H 11.177366 12.202337 12.116657 10.983339 9.839393 36 H 6.256685 7.328340 7.316420 6.222814 4.923653 37 H 2.888582 4.222475 5.271524 5.309546 4.319711 38 H 1.084583 2.129447 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309327 9.459325 9.569027 8.549031 7.262271 43 H 7.710147 8.960170 9.318306 8.507822 7.182862 31 32 33 34 35 31 C 0.000000 32 H 15.335392 0.000000 33 H 12.848310 4.165003 0.000000 34 H 12.007129 5.231231 3.863910 0.000000 35 H 13.322880 6.174353 7.359776 4.265505 0.000000 36 H 8.633608 6.800862 5.438370 4.512118 5.830687 37 H 6.603566 10.700552 7.227279 6.994547 10.089657 38 H 4.578616 12.503861 9.248023 8.872498 11.455898 39 H 2.673208 14.639053 11.586653 11.052182 13.168177 40 H 2.675695 13.317640 11.369129 10.312932 11.104126 41 H 4.596226 10.899081 8.944104 7.900984 8.981236 42 H 10.892017 4.586983 3.832677 4.533065 6.145963 43 H 10.692636 5.132249 2.762300 4.515809 7.249797 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216639 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303038 4.959897 2.478970 42 H 2.677655 7.076587 8.482697 10.392382 8.886122 43 H 3.315435 6.043075 7.672787 9.782222 9.039137 41 42 43 41 H 0.000000 42 H 6.522837 0.000000 43 H 6.670708 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149103 0.0583522 0.0552123 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4713144574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000012 -0.000006 0.000005 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1716 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2364 1533. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 0.000000018 0.000000171 2 9 -0.000001223 -0.000000344 0.000000525 3 9 -0.000000676 -0.000000066 -0.000000226 4 8 -0.000000335 -0.000000129 -0.000000179 5 1 -0.000000253 -0.000000042 0.000000190 6 7 -0.000001005 -0.000000020 -0.000000627 7 7 -0.000001111 0.000000032 -0.000000796 8 7 -0.000000603 -0.000000023 -0.000000536 9 7 0.000000472 -0.000000076 -0.000000016 10 7 0.000001977 0.000000131 0.000000526 11 6 -0.000001210 0.000000178 -0.000000670 12 6 -0.000000962 0.000000043 -0.000000631 13 6 -0.000000578 0.000000027 -0.000000389 14 6 -0.000000477 0.000000266 -0.000000160 15 6 -0.000000553 -0.000000283 0.000000217 16 6 -0.000000811 -0.000000028 0.000000196 17 6 -0.000001111 -0.000000254 0.000000327 18 6 -0.000001209 -0.000000398 0.000000282 19 6 -0.000000946 0.000000058 0.000000253 20 6 -0.000000760 -0.000000141 -0.000000078 21 6 -0.000000166 -0.000000089 -0.000000181 22 6 0.000000151 0.000000201 0.000000002 23 6 0.000000680 0.000000089 0.000000031 24 6 0.000000614 0.000000076 0.000000322 25 6 0.000000949 0.000000077 0.000000207 26 6 0.000001307 0.000000094 0.000000109 27 6 0.000001484 0.000000182 0.000000440 28 6 0.000001500 0.000000054 0.000000318 29 6 0.000001163 0.000000120 0.000000338 30 6 0.000000941 -0.000000085 0.000000147 31 6 0.000001734 0.000000098 0.000000380 32 1 -0.000001465 0.000000005 -0.000000758 33 1 -0.000000623 0.000000108 -0.000000494 34 1 -0.000000789 -0.000000179 0.000000315 35 1 -0.000001393 -0.000000323 0.000000474 36 1 -0.000000147 0.000000014 -0.000000135 37 1 0.000000924 0.000000037 0.000000220 38 1 0.000001317 0.000000093 0.000000290 39 1 0.000001760 0.000000118 0.000000406 40 1 0.000001163 0.000000048 0.000000281 41 1 0.000000708 0.000000057 0.000000146 42 1 -0.000000465 0.000000107 -0.000000633 43 1 -0.000000276 0.000000152 -0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 RMS 0.000000626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 68 DE= 2.73D-12 DEPred=-2.46D-11 R=-1.11D-01 Trust test=-1.11D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00037 0.00311 0.00412 0.00527 0.00835 Eigenvalues --- 0.01175 0.01509 0.01539 0.01687 0.01787 Eigenvalues --- 0.01817 0.01867 0.01951 0.02038 0.02063 Eigenvalues --- 0.02077 0.02086 0.02127 0.02132 0.02168 Eigenvalues --- 0.02174 0.02187 0.02202 0.02208 0.02264 Eigenvalues --- 0.02342 0.02397 0.02427 0.02469 0.02511 Eigenvalues --- 0.02555 0.03967 0.04648 0.04763 0.05475 Eigenvalues --- 0.05671 0.06303 0.06571 0.07203 0.07335 Eigenvalues --- 0.07610 0.08383 0.09364 0.11544 0.12607 Eigenvalues --- 0.14856 0.15734 0.15814 0.15888 0.15976 Eigenvalues --- 0.15989 0.16005 0.16007 0.16032 0.16073 Eigenvalues --- 0.16253 0.16548 0.18704 0.20962 0.22030 Eigenvalues --- 0.22638 0.22925 0.23096 0.23546 0.23757 Eigenvalues --- 0.23873 0.24176 0.24401 0.24696 0.24960 Eigenvalues --- 0.25074 0.25134 0.25491 0.25814 0.26110 Eigenvalues --- 0.27322 0.28624 0.31789 0.33281 0.34207 Eigenvalues --- 0.34387 0.34700 0.34972 0.35215 0.35323 Eigenvalues --- 0.35357 0.35377 0.35445 0.35557 0.35762 Eigenvalues --- 0.35836 0.35946 0.36361 0.36840 0.39785 Eigenvalues --- 0.40253 0.40769 0.41498 0.41932 0.42398 Eigenvalues --- 0.42646 0.43530 0.44539 0.45464 0.45533 Eigenvalues --- 0.46449 0.46497 0.46684 0.46907 0.48697 Eigenvalues --- 0.49330 0.50310 0.51524 0.51824 0.52196 Eigenvalues --- 0.53401 0.54233 0.54469 0.55700 0.56837 Eigenvalues --- 0.59811 0.66358 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.10619349D-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=F Rises=F RFO-DIIS coefs: 0.92034 0.07966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002456 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 -0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 -0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 -0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 -0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 -0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07933 -0.00000 -0.00000 -0.00001 -0.00001 0.07932 D72 -3.11992 -0.00000 -0.00000 -0.00001 -0.00001 -3.11993 D73 -3.07000 0.00000 -0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 -0.00000 -0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 -0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 0.00000 0.00000 -0.00000 -0.00000 -3.08239 D80 0.05933 0.00000 -0.00000 -0.00001 -0.00001 0.05933 D81 0.07014 -0.00000 -0.00000 -0.00001 -0.00001 0.07014 D82 -3.07132 -0.00000 -0.00000 -0.00001 -0.00001 -3.07133 D83 -3.13894 -0.00000 -0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D87 3.13920 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.795990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190075 5.349958 7.722738 2 9 0 -0.346558 7.424125 1.450535 3 9 0 2.945767 10.164501 4.810111 4 8 0 2.716801 5.927496 5.037832 5 1 0 1.769449 5.740043 4.989394 6 7 0 5.184295 6.078380 1.635300 7 7 0 4.918872 8.143403 2.522919 8 7 0 4.749766 7.192667 3.469668 9 7 0 1.877529 7.722022 8.748460 10 7 0 -0.094209 9.155843 15.951774 11 6 0 5.177055 7.424499 1.445425 12 6 0 4.907401 5.971741 2.921936 13 6 0 4.409609 7.546446 4.825096 14 6 0 2.907859 7.320052 5.132564 15 6 0 2.009283 8.103231 4.116308 16 6 0 1.192927 7.401871 3.223024 17 6 0 0.433632 8.113244 2.305083 18 6 0 0.410127 9.510209 2.292650 19 6 0 1.248928 10.190772 3.153988 20 6 0 2.043154 9.495836 4.024218 21 6 0 2.555593 7.840713 6.469945 22 6 0 2.199201 7.118596 7.594460 23 6 0 1.758209 5.498296 9.347336 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316332 11.073659 26 6 0 1.078303 6.427243 12.140657 27 6 0 0.727817 6.896010 13.397105 28 6 0 0.562312 8.272383 13.604357 29 6 0 0.751944 9.170814 12.544490 30 6 0 1.101804 8.691517 11.292749 31 6 0 0.200322 8.759814 14.899017 32 1 0 5.373559 7.889658 0.488795 33 1 0 4.812872 5.059328 3.492478 34 1 0 1.173328 6.319311 3.182820 35 1 0 -0.308279 10.011706 1.644769 36 1 0 2.567363 8.918200 6.597740 37 1 0 1.603943 4.615615 9.953053 38 1 0 1.206821 5.359113 12.003172 39 1 0 0.583142 6.203137 14.218656 40 1 0 0.623809 10.235381 12.707511 41 1 0 1.249801 9.378443 10.467179 42 1 0 4.665281 8.594507 4.965617 43 1 0 4.990886 6.931029 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796375 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695218 5.637980 4.205772 4.798499 7 N 6.502906 5.421450 3.634449 4.010505 4.666745 8 N 5.294922 5.486619 3.725989 2.862296 3.647187 9 N 2.603167 7.635117 4.755779 4.206359 4.250941 10 N 9.349852 14.606452 11.592908 11.723400 11.632483 11 C 7.254683 5.523615 4.879279 4.604265 5.197008 12 C 5.551412 5.646107 4.999244 3.045932 3.764945 13 C 4.259955 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068787 4.830563 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396328 6.615904 4.435644 4.364656 24 C 2.561937 8.533852 6.079128 4.901184 4.869138 25 C 3.993163 9.758240 7.082281 6.360725 6.305103 26 C 4.681302 10.830638 8.437502 7.306473 7.217374 27 C 6.060274 12.006404 9.451921 8.647053 8.550489 28 C 6.766360 12.217241 9.305898 9.139238 9.060216 29 C 6.317947 11.284214 8.100673 8.410095 8.359724 30 C 5.009524 10.028620 6.898875 7.026522 6.992083 31 C 8.190556 13.525709 10.549723 10.563979 10.477681 32 H 8.301481 5.819055 5.453701 5.621582 6.153523 33 H 4.985843 6.031709 5.593302 2.745059 3.459271 34 H 4.752292 2.555676 4.535978 2.444770 1.988623 35 H 8.057008 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100567 2.211803 3.376381 3.650222 37 H 2.420148 9.164333 7.683781 5.207579 5.092115 38 H 4.391923 10.864410 8.823594 7.149759 7.046611 39 H 6.745894 12.860018 10.478317 9.429528 9.316708 40 H 7.153217 11.643207 8.231977 9.042260 9.004992 41 H 4.964349 9.363098 5.957904 6.598404 6.596523 42 H 4.924983 6.232505 2.333622 3.303745 4.066247 43 H 3.900415 6.727621 3.890550 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941519 6.032877 0.000000 10 N 15.565821 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315420 13 C 3.595853 2.432227 1.441545 4.672798 12.111048 14 C 4.353707 3.395928 2.484767 3.781251 11.377075 15 C 4.509559 3.317560 2.959310 4.649679 12.066935 16 C 4.494832 3.862989 3.571513 5.576883 12.913335 17 C 5.211341 4.490628 4.564289 6.614757 13.696635 18 C 5.916269 4.716986 5.058541 6.857722 13.673024 19 C 5.891120 4.249524 4.619973 6.147193 12.909625 20 C 5.220412 3.514645 3.596924 5.048991 12.122314 21 C 5.778380 4.610393 3.773065 2.380229 9.932577 22 C 6.745697 5.845286 4.850235 1.341384 8.902516 23 C 8.458727 7.972393 6.809353 2.306046 7.773525 24 C 8.870983 8.025437 7.000421 1.339857 6.859777 25 C 10.293288 9.334205 8.364091 2.437734 5.388475 26 C 11.284653 10.497431 9.447305 3.717824 4.831630 27 C 12.604315 11.720446 10.715320 4.859428 3.508404 28 C 13.016708 11.907750 11.018733 5.060872 2.592660 29 C 12.174535 10.901869 10.111778 4.216134 3.510809 30 C 10.805625 9.580206 8.760980 2.831091 4.832449 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970641 16.450028 33 H 2.150705 3.234626 2.134394 6.582669 14.003390 34 H 4.305894 4.218042 3.692687 5.782719 13.141489 35 H 6.755702 5.620036 6.071331 7.777071 14.334180 36 H 6.287982 4.768025 4.186308 2.555839 9.728227 37 H 9.172983 8.867972 7.653213 3.343001 7.712459 38 H 11.127911 10.554941 9.419929 4.077541 5.630212 39 H 13.398768 12.623527 11.570681 5.822842 3.490125 40 H 12.675667 11.249438 10.565007 4.854160 3.493737 41 H 10.216298 8.837345 8.123579 2.468151 5.651255 42 H 4.206100 2.496913 2.051867 4.779403 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819885 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198699 3.790628 2.563972 1.566392 0.000000 16 C 4.362757 3.991647 3.596468 2.567885 1.398679 17 C 4.869645 4.998115 4.741321 3.840001 2.400691 18 C 5.271771 5.756929 5.124988 4.370419 2.804035 19 C 5.099180 5.589141 4.446906 3.861069 2.421162 20 C 4.556528 4.673134 3.168854 2.590402 1.396058 21 C 5.682526 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521060 3.569081 2.569769 3.619823 23 C 8.822639 7.171284 5.628098 4.733370 5.849135 24 C 9.028176 7.603022 5.678259 4.793892 5.765768 25 C 10.392044 9.027905 6.997614 6.163234 7.040832 26 C 11.497056 9.992712 8.115889 7.297791 8.250203 27 C 12.763921 11.316022 9.351898 8.557747 9.446308 28 C 13.032820 11.759544 9.612705 8.841934 9.599240 29 C 12.075615 10.958807 8.695178 7.937880 8.588067 30 C 10.732325 9.589069 7.354134 6.564345 7.257472 31 C 14.406599 13.167399 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952052 33 H 3.149141 1.080256 2.850307 3.380803 4.185047 34 H 4.502200 3.759277 3.830985 2.794921 2.180044 35 H 6.068135 6.719806 6.200843 5.454655 3.888686 36 H 5.965566 5.260126 2.901352 2.194710 2.670792 37 H 9.645553 7.885970 6.538919 5.679022 6.811414 38 H 11.467109 9.825398 8.158863 7.344662 8.389085 39 H 13.629056 12.098290 10.231582 9.445044 10.377941 40 H 12.468668 11.501533 9.148503 8.431835 8.959596 41 H 10.031614 9.050654 6.721138 5.953507 6.522005 42 H 3.744675 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767180 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983978 4.269159 2.997267 22 C 4.494696 5.664281 6.085211 5.482616 4.292115 23 C 6.438194 7.627961 8.226868 7.786929 6.663115 24 C 6.546294 7.628629 7.996233 7.389758 6.305839 25 C 7.851462 8.844170 9.091497 8.425198 7.419271 26 C 8.971468 9.999837 10.340908 9.744408 8.730624 27 C 10.197262 11.162489 11.412444 10.772579 9.815305 28 C 10.436836 11.301128 11.380250 10.647153 9.770813 29 C 9.498072 10.298799 10.263150 9.458797 8.623683 30 C 8.172635 9.031002 9.063688 8.277006 7.373236 31 C 11.796529 12.612679 12.630423 11.878254 11.054366 32 H 5.019126 5.267995 5.524105 5.423188 5.115723 33 H 4.320199 5.469374 6.374488 6.256836 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851591 3.900915 2.689140 37 H 7.295577 8.490847 9.168643 8.799755 7.691589 38 H 9.014658 10.111182 10.590588 10.082398 9.026385 39 H 11.077577 12.066652 12.377248 11.780126 10.812033 40 H 9.915048 10.618387 10.442263 9.574057 8.829555 41 H 7.509186 8.299800 8.218597 7.358169 6.492684 42 H 4.064020 5.021644 5.107797 4.183483 2.928169 43 H 4.461472 5.698887 6.166574 5.496190 4.182499 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748914 6.624626 5.697082 4.225771 32 H 6.611920 7.820586 9.862207 10.023060 11.367625 33 H 4.657974 5.281867 6.618385 7.223211 8.667977 34 H 3.876920 4.599331 6.246392 6.584638 7.954142 35 H 6.016419 7.075053 9.163557 8.899610 9.932470 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212417 4.849467 2.716038 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698516 3.894956 6.102216 5.911079 7.105124 43 H 2.769088 3.485391 5.213512 5.386456 6.700243 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504151 13.754808 13.975427 12.974609 11.645441 33 H 9.518887 10.870267 11.429833 10.739385 9.370648 34 H 8.958991 10.240248 10.620559 9.795382 8.450054 35 H 11.177417 12.202396 12.116721 10.983401 9.839448 36 H 6.256685 7.328339 7.316420 6.222814 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459308 9.569009 8.549015 7.262256 43 H 7.710114 8.960135 9.318271 8.507789 7.182831 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848282 4.165003 0.000000 34 H 12.007167 5.231224 3.863900 0.000000 35 H 13.322950 6.174354 7.359773 4.265505 0.000000 36 H 8.633608 6.800870 5.438369 4.512121 5.830694 37 H 6.603567 10.700539 7.227249 6.994574 10.089696 38 H 4.578616 12.503849 9.247993 8.872525 11.455944 39 H 2.673208 14.639041 11.586621 11.052216 13.168236 40 H 2.675695 13.317641 11.369108 10.312968 11.104192 41 H 4.596226 10.899083 8.944087 7.901014 8.981290 42 H 10.891998 4.586983 3.832677 4.533058 6.145957 43 H 10.692599 5.132248 2.762301 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113436 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482682 10.392364 8.886106 43 H 3.315432 6.043045 7.672756 9.782187 9.039104 41 42 43 41 H 0.000000 42 H 6.522825 0.000000 43 H 6.670681 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706924932 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000010 0.000005 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2187. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2547 837. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2803. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000000009 0.000000032 2 9 -0.000001201 -0.000000299 0.000000584 3 9 -0.000000649 -0.000000023 -0.000000257 4 8 -0.000000341 -0.000000013 -0.000000045 5 1 -0.000000349 -0.000000094 0.000000145 6 7 -0.000001114 0.000000055 -0.000000650 7 7 -0.000000995 0.000000032 -0.000000637 8 7 -0.000000848 0.000000063 -0.000000575 9 7 0.000000382 0.000000074 -0.000000048 10 7 0.000001962 0.000000111 0.000000438 11 6 -0.000001264 0.000000039 -0.000000674 12 6 -0.000000746 0.000000096 -0.000000575 13 6 -0.000000490 0.000000047 -0.000000510 14 6 -0.000000309 0.000000059 -0.000000170 15 6 -0.000000667 -0.000000159 0.000000050 16 6 -0.000000832 -0.000000153 0.000000198 17 6 -0.000001111 -0.000000311 0.000000388 18 6 -0.000001130 -0.000000181 0.000000390 19 6 -0.000001038 -0.000000205 0.000000109 20 6 -0.000000789 -0.000000034 -0.000000070 21 6 -0.000000108 -0.000000019 -0.000000176 22 6 0.000000219 0.000000044 0.000000160 23 6 0.000000725 0.000000045 0.000000108 24 6 0.000000742 0.000000013 0.000000179 25 6 0.000000967 0.000000109 0.000000197 26 6 0.000001263 0.000000066 0.000000317 27 6 0.000001531 0.000000118 0.000000365 28 6 0.000001493 0.000000072 0.000000328 29 6 0.000001187 0.000000066 0.000000276 30 6 0.000000929 0.000000073 0.000000208 31 6 0.000001731 0.000000118 0.000000447 32 1 -0.000001487 0.000000013 -0.000000739 33 1 -0.000000630 0.000000050 -0.000000515 34 1 -0.000000775 -0.000000167 0.000000273 35 1 -0.000001361 -0.000000315 0.000000503 36 1 -0.000000173 0.000000033 -0.000000145 37 1 0.000000840 0.000000038 0.000000208 38 1 0.000001290 0.000000076 0.000000280 39 1 0.000001746 0.000000116 0.000000391 40 1 0.000001146 0.000000076 0.000000272 41 1 0.000000687 0.000000046 0.000000153 42 1 -0.000000496 0.000000102 -0.000000591 43 1 -0.000000257 0.000000133 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000022 Search for a local minimum. Step number 69 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 69 DE= -3.18D-11 DEPred=-8.80D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00311 0.00413 0.00532 0.00846 Eigenvalues --- 0.01185 0.01507 0.01545 0.01696 0.01786 Eigenvalues --- 0.01823 0.01910 0.01914 0.02030 0.02064 Eigenvalues --- 0.02073 0.02084 0.02128 0.02132 0.02165 Eigenvalues --- 0.02172 0.02177 0.02202 0.02210 0.02218 Eigenvalues --- 0.02321 0.02384 0.02434 0.02474 0.02514 Eigenvalues --- 0.02541 0.03916 0.04660 0.04760 0.05460 Eigenvalues --- 0.05663 0.06135 0.06586 0.07235 0.07366 Eigenvalues --- 0.07637 0.08383 0.09412 0.11902 0.12617 Eigenvalues --- 0.15000 0.15692 0.15862 0.15898 0.15971 Eigenvalues --- 0.15989 0.16005 0.16007 0.16040 0.16089 Eigenvalues --- 0.16237 0.16502 0.18798 0.20513 0.22033 Eigenvalues --- 0.22650 0.22955 0.23106 0.23583 0.23770 Eigenvalues --- 0.23896 0.24295 0.24415 0.24765 0.24963 Eigenvalues --- 0.25052 0.25151 0.25504 0.25810 0.26170 Eigenvalues --- 0.27415 0.28656 0.31786 0.33367 0.34277 Eigenvalues --- 0.34396 0.34704 0.34972 0.35220 0.35322 Eigenvalues --- 0.35355 0.35380 0.35445 0.35560 0.35791 Eigenvalues --- 0.35851 0.35954 0.36408 0.36833 0.39804 Eigenvalues --- 0.40347 0.40684 0.41178 0.41804 0.42396 Eigenvalues --- 0.42992 0.43657 0.44604 0.45530 0.45641 Eigenvalues --- 0.46359 0.46501 0.46707 0.46942 0.48845 Eigenvalues --- 0.49253 0.50148 0.51484 0.51814 0.52178 Eigenvalues --- 0.53428 0.54272 0.54484 0.55718 0.56918 Eigenvalues --- 0.59816 0.66414 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.21278632D-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= 4.98069253D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001034 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 3.35106 0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 -0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 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0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 0.00000 0.00000 1.28887 D8 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0.00000 1.01548 D45 0.10746 0.00000 0.00000 -0.00000 -0.00000 0.10745 D46 -3.02628 0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00001 -0.00001 2.24218 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03023 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 0.00000 0.00000 0.07933 D72 -3.11993 0.00000 0.00000 0.00001 0.00001 -3.11993 D73 -3.07000 -0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 -0.00000 0.00000 0.00000 0.00000 -3.08239 D80 0.05933 -0.00000 0.00000 0.00000 0.00000 0.05933 D81 0.07014 0.00000 0.00000 0.00001 0.00001 0.07014 D82 -3.07133 0.00000 0.00000 0.00001 0.00001 -3.07132 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.429155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190082 5.349957 7.722740 2 9 0 -0.346569 7.424128 1.450555 3 9 0 2.945782 10.164497 4.810109 4 8 0 2.716808 5.927493 5.037834 5 1 0 1.769456 5.740042 4.989398 6 7 0 5.184286 6.078384 1.635287 7 7 0 4.918869 8.143405 2.522914 8 7 0 4.749767 7.192665 3.469661 9 7 0 1.877539 7.722022 8.748461 10 7 0 -0.094230 9.155846 15.951765 11 6 0 5.177044 7.424503 1.445416 12 6 0 4.907399 5.971741 2.921925 13 6 0 4.409618 7.546441 4.825092 14 6 0 2.907869 7.320049 5.132566 15 6 0 2.009289 8.103229 4.116314 16 6 0 1.192925 7.401870 3.223035 17 6 0 0.433627 8.113245 2.305098 18 6 0 0.410124 9.510210 2.292667 19 6 0 1.248932 10.190772 3.153998 20 6 0 2.043162 9.495835 4.024223 21 6 0 2.555607 7.840710 6.469947 22 6 0 2.199212 7.118594 7.594462 23 6 0 1.758212 5.498296 9.347336 24 6 0 1.637117 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073658 26 6 0 1.078302 6.427245 12.140657 27 6 0 0.727811 6.896013 13.397103 28 6 0 0.562303 8.272386 13.604352 29 6 0 0.751936 9.170816 12.544485 30 6 0 1.101802 8.691518 11.292745 31 6 0 0.200306 8.759817 14.899010 32 1 0 5.373543 7.889665 0.488786 33 1 0 4.812873 5.059326 3.492464 34 1 0 1.173324 6.319311 3.182831 35 1 0 -0.308286 10.011708 1.644791 36 1 0 2.567380 8.918198 6.597741 37 1 0 1.603940 4.615615 9.953053 38 1 0 1.206823 5.359115 12.003173 39 1 0 0.583136 6.203140 14.218653 40 1 0 0.623797 10.235383 12.707504 41 1 0 1.249799 9.378443 10.467175 42 1 0 4.665292 8.594500 4.965615 43 1 0 4.990896 6.931020 5.516167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076517 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792892 4.453888 4.581670 0.966934 0.000000 6 N 6.822971 5.695218 5.637971 4.205774 4.798499 7 N 6.502908 5.421453 3.634439 4.010506 4.666744 8 N 5.294926 5.486621 3.725983 2.862298 3.647187 9 N 2.603167 7.635105 4.755780 4.206359 4.250939 10 N 9.349852 14.606424 11.592909 11.723399 11.632477 11 C 7.254687 5.523616 4.879269 4.604267 5.197007 12 C 5.551419 5.646108 4.999238 3.045935 3.764946 13 C 4.259958 5.832990 2.999543 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540870 3.621812 2.367952 2.466498 2.530702 16 C 5.044999 2.347812 3.636402 2.790968 2.492810 17 C 6.330224 1.346786 4.098005 4.178310 3.823872 18 C 7.068356 2.373495 3.632516 5.068787 4.830561 19 C 6.722548 3.619622 2.371222 4.886618 4.842379 20 C 5.557779 4.077567 1.370930 3.770181 3.887474 21 C 2.811930 5.812957 2.882236 2.395273 2.687539 22 C 1.773307 6.657473 4.193747 2.867573 2.978499 23 C 1.687552 8.396314 6.615904 4.435643 4.364653 24 C 2.561937 8.533836 6.079129 4.901184 4.869135 25 C 3.993163 9.758221 7.082282 6.360724 6.305099 26 C 4.681302 10.830619 8.437503 7.306472 7.217370 27 C 6.060274 12.006382 9.451923 8.647052 8.550485 28 C 6.766360 12.217217 9.305900 9.139237 9.060211 29 C 6.317947 11.284189 8.100675 8.410094 8.359719 30 C 5.009524 10.028597 6.898877 7.026521 6.992078 31 C 8.190556 13.525682 10.549725 10.563978 10.477676 32 H 8.301484 5.819056 5.453689 5.621583 6.153522 33 H 4.985853 6.031710 5.593298 2.745062 3.459273 34 H 4.752285 2.555675 4.535979 2.444770 1.988620 35 H 8.056999 2.595143 4.542197 6.111035 5.809522 36 H 3.760362 6.100563 2.211804 3.376381 3.650223 37 H 2.420148 9.164316 7.683781 5.207578 5.092111 38 H 4.391923 10.864393 8.823595 7.149759 7.046609 39 H 6.745895 12.859996 10.478318 9.429527 9.316704 40 H 7.153217 11.643181 8.231979 9.042258 9.004986 41 H 4.964349 9.363076 5.957905 6.598403 6.596518 42 H 4.924984 6.232510 2.333621 3.303745 4.066247 43 H 3.900421 6.727622 3.890551 2.531273 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014571 6.941519 6.032880 0.000000 10 N 15.565829 14.369768 13.532232 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531196 12 C 1.320407 2.208045 1.347412 6.796474 14.315431 13 C 3.595852 2.432227 1.441545 4.672802 12.111056 14 C 4.353706 3.395926 2.484767 3.781251 11.377075 15 C 4.509556 3.317558 2.959308 4.649673 12.066926 16 C 4.494832 3.862991 3.571514 5.576874 12.913318 17 C 5.211340 4.490629 4.564290 6.614746 13.696612 18 C 5.916266 4.716985 5.058540 6.857711 13.673000 19 C 5.891114 4.249519 4.619971 6.147185 12.909608 20 C 5.220406 3.514638 3.596920 5.048986 12.122306 21 C 5.778380 4.610390 3.773064 2.380229 9.932578 22 C 6.745700 5.845286 4.850238 1.341384 8.902515 23 C 8.458734 7.972396 6.809358 2.306046 7.773525 24 C 8.870989 8.025439 7.000426 1.339857 6.859777 25 C 10.293294 9.334207 8.364096 2.437734 5.388475 26 C 11.284661 10.497434 9.447311 3.717824 4.831630 27 C 12.604324 11.720449 10.715327 4.859428 3.508404 28 C 13.016716 11.907753 11.018740 5.060872 2.592660 29 C 12.174541 10.901871 10.111784 4.216134 3.510809 30 C 10.805630 9.580207 8.760985 2.831091 4.832448 31 C 14.420696 13.259433 12.400951 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450030 33 H 2.150705 3.234626 2.134394 6.582677 14.003403 34 H 4.305897 4.218046 3.692691 5.782711 13.141472 35 H 6.755700 5.620036 6.071331 7.777058 14.334149 36 H 6.287979 4.768021 4.186306 2.555839 9.728228 37 H 9.172992 8.867977 7.653220 3.343001 7.712459 38 H 11.127920 10.554945 9.419935 4.077540 5.630212 39 H 13.398778 12.623531 11.570688 5.822842 3.490125 40 H 12.675672 11.249439 10.565013 4.854160 3.493737 41 H 10.216302 8.837346 8.123584 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779405 11.985977 43 H 3.978142 3.230268 2.077207 4.557017 11.819902 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198695 3.790626 2.563973 1.566393 0.000000 16 C 4.362757 3.991648 3.596470 2.567886 1.398679 17 C 4.869644 4.998115 4.741323 3.840001 2.400691 18 C 5.271768 5.756927 5.124989 4.370419 2.804035 19 C 5.099173 5.589137 4.446906 3.861069 2.421162 20 C 4.556520 4.673130 3.168854 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430425 22 C 6.838994 5.521065 3.569083 2.569769 3.619819 23 C 8.822644 7.171293 5.628103 4.733370 5.849129 24 C 9.028178 7.603029 5.678264 4.793892 5.765762 25 C 10.392047 9.027913 6.997620 6.163234 7.040825 26 C 11.497060 9.992722 8.115895 7.297791 8.250196 27 C 12.763926 11.316032 9.351905 8.557747 9.446301 28 C 13.032824 11.759553 9.612712 8.841934 9.599232 29 C 12.075618 10.958815 8.695186 7.937880 8.588058 30 C 10.732326 9.589077 7.354141 6.564345 7.257464 31 C 14.406603 13.167410 10.985191 10.236565 10.953085 32 H 1.081724 3.133031 4.455391 5.288544 4.952048 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502204 3.759281 3.830987 2.794922 2.180044 35 H 6.068133 6.719805 6.200845 5.454655 3.888685 36 H 5.965562 5.260126 2.901352 2.194710 2.670790 37 H 9.645559 7.885980 6.538925 5.679022 6.811408 38 H 11.467115 9.825408 8.158868 7.344662 8.389080 39 H 13.629062 12.098301 10.231589 9.445044 10.377934 40 H 12.468670 11.501541 9.148511 8.431835 8.959587 41 H 10.031614 9.050661 6.721145 5.953507 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831433 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548510 4.682205 4.983974 4.269157 2.997265 22 C 4.494690 5.664274 6.085203 5.482611 4.292112 23 C 6.438184 7.627949 8.226856 7.786921 6.663111 24 C 6.546283 7.628616 7.996220 7.389749 6.305834 25 C 7.851449 8.844153 9.091481 8.425187 7.419265 26 C 8.971455 9.999821 10.340892 9.744397 8.730618 27 C 10.197249 11.162471 11.412426 10.772566 9.815299 28 C 10.436821 11.301107 11.380229 10.647139 9.770806 29 C 9.498057 10.298778 10.263129 9.458782 8.623675 30 C 8.172620 9.030983 9.063669 8.276993 7.373228 31 C 11.796513 12.612657 12.630401 11.878239 11.054358 32 H 5.019126 5.267994 5.524100 5.423179 5.115715 33 H 4.320199 5.469374 6.374486 6.256834 5.257059 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946773 4.860827 4.851587 3.900912 2.689138 37 H 7.295566 8.490833 9.168630 8.799746 7.691585 38 H 9.014647 10.111168 10.590574 10.082389 9.026381 39 H 11.077564 12.066634 12.377229 11.780114 10.812027 40 H 9.915032 10.618365 10.442239 9.574040 8.829546 41 H 7.509171 8.299781 8.218577 7.358154 6.492676 42 H 4.064023 5.021648 5.107801 4.183486 2.928171 43 H 4.461473 5.698888 6.166575 5.496192 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611917 7.820586 9.862210 10.023061 11.367626 33 H 4.657977 5.281874 6.618397 7.223222 8.667988 34 H 3.876918 4.599325 6.246382 6.584627 7.954130 35 H 6.016415 7.075044 9.163543 8.899595 9.932450 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894957 6.102219 5.911082 7.105128 43 H 2.769091 3.485398 5.213522 5.386467 6.700255 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504154 13.754811 13.975428 12.974609 11.645440 33 H 9.518899 10.870281 11.429846 10.739397 9.370659 34 H 8.958979 10.240235 10.620544 9.795367 8.450041 35 H 11.177397 12.202372 12.116694 10.983374 9.839425 36 H 6.256685 7.328340 7.316421 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309315 9.459313 9.569016 8.549022 7.262262 43 H 7.710126 8.960149 9.318286 8.507804 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335388 0.000000 33 H 12.848295 4.165003 0.000000 34 H 12.007151 5.231227 3.863903 0.000000 35 H 13.322921 6.174351 7.359773 4.265505 0.000000 36 H 8.633609 6.800865 5.438370 4.512119 5.830689 37 H 6.603567 10.700544 7.227263 6.994562 10.089680 38 H 4.578616 12.503853 9.248006 8.872515 11.455927 39 H 2.673208 14.639045 11.586635 11.052203 13.168213 40 H 2.675695 13.317640 11.369119 10.312952 11.104163 41 H 4.596226 10.899082 8.944096 7.901000 8.981265 42 H 10.892005 4.586983 3.832677 4.533062 6.145961 43 H 10.692615 5.132249 2.762300 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677658 7.076577 8.482685 10.392369 8.886114 43 H 3.315435 6.043056 7.672766 9.782200 9.039120 41 42 43 41 H 0.000000 42 H 6.522831 0.000000 43 H 6.670695 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149108 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4710723113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2507. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2507. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1716 224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 0.000000014 0.000000092 2 9 -0.000001232 -0.000000315 0.000000586 3 9 -0.000000637 0.000000003 -0.000000233 4 8 -0.000000311 -0.000000064 -0.000000105 5 1 -0.000000297 -0.000000071 0.000000147 6 7 -0.000001079 0.000000025 -0.000000643 7 7 -0.000001077 0.000000032 -0.000000653 8 7 -0.000000711 0.000000065 -0.000000557 9 7 0.000000455 0.000000018 0.000000097 10 7 0.000001957 0.000000132 0.000000503 11 6 -0.000001205 0.000000044 -0.000000685 12 6 -0.000000856 0.000000049 -0.000000591 13 6 -0.000000465 0.000000077 -0.000000533 14 6 -0.000000405 0.000000024 -0.000000172 15 6 -0.000000660 -0.000000093 0.000000011 16 6 -0.000000830 -0.000000161 0.000000215 17 6 -0.000001082 -0.000000225 0.000000354 18 6 -0.000001185 -0.000000272 0.000000329 19 6 -0.000001023 -0.000000166 0.000000135 20 6 -0.000000789 -0.000000100 -0.000000012 21 6 -0.000000127 0.000000021 -0.000000065 22 6 0.000000147 0.000000043 -0.000000030 23 6 0.000000689 0.000000060 0.000000171 24 6 0.000000633 0.000000024 0.000000136 25 6 0.000000965 0.000000044 0.000000213 26 6 0.000001269 0.000000081 0.000000282 27 6 0.000001507 0.000000146 0.000000358 28 6 0.000001466 0.000000120 0.000000390 29 6 0.000001174 0.000000049 0.000000321 30 6 0.000000922 0.000000070 0.000000222 31 6 0.000001785 0.000000059 0.000000285 32 1 -0.000001475 0.000000017 -0.000000741 33 1 -0.000000616 0.000000077 -0.000000530 34 1 -0.000000765 -0.000000170 0.000000265 35 1 -0.000001345 -0.000000315 0.000000486 36 1 -0.000000156 0.000000021 -0.000000130 37 1 0.000000902 0.000000069 0.000000216 38 1 0.000001308 0.000000093 0.000000280 39 1 0.000001760 0.000000114 0.000000389 40 1 0.000001161 0.000000061 0.000000265 41 1 0.000000703 0.000000047 0.000000152 42 1 -0.000000506 0.000000108 -0.000000599 43 1 -0.000000291 0.000000147 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 70 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 70 DE= 4.14D-11 DEPred=-1.43D-12 R=-2.90D+01 Trust test=-2.90D+01 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00282 0.00413 0.00574 0.00850 Eigenvalues --- 0.01191 0.01511 0.01536 0.01697 0.01786 Eigenvalues --- 0.01820 0.01882 0.01907 0.02034 0.02064 Eigenvalues --- 0.02074 0.02100 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02182 0.02201 0.02209 0.02234 Eigenvalues --- 0.02316 0.02389 0.02432 0.02470 0.02512 Eigenvalues --- 0.02536 0.03941 0.04656 0.04761 0.05477 Eigenvalues --- 0.05689 0.06320 0.06581 0.07208 0.07378 Eigenvalues --- 0.07650 0.08380 0.09410 0.11904 0.12637 Eigenvalues --- 0.15039 0.15748 0.15856 0.15892 0.15973 Eigenvalues --- 0.15989 0.16005 0.16006 0.16040 0.16088 Eigenvalues --- 0.16237 0.16540 0.18779 0.20959 0.22034 Eigenvalues --- 0.22648 0.22955 0.23113 0.23603 0.23770 Eigenvalues --- 0.23900 0.24283 0.24414 0.24758 0.24969 Eigenvalues --- 0.25065 0.25149 0.25504 0.25816 0.26200 Eigenvalues --- 0.27394 0.28641 0.31781 0.33401 0.34294 Eigenvalues --- 0.34403 0.34706 0.34974 0.35217 0.35323 Eigenvalues --- 0.35357 0.35386 0.35446 0.35561 0.35788 Eigenvalues --- 0.35853 0.35963 0.36433 0.36865 0.39865 Eigenvalues --- 0.40301 0.40931 0.41450 0.41872 0.42411 Eigenvalues --- 0.42962 0.43687 0.44592 0.45528 0.45651 Eigenvalues --- 0.46410 0.46507 0.46718 0.46940 0.48841 Eigenvalues --- 0.49268 0.50224 0.51488 0.51894 0.52223 Eigenvalues --- 0.53431 0.54276 0.54505 0.55718 0.56938 Eigenvalues --- 0.59822 0.66566 1.26417 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.47127890D-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= 4.86738698D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001718 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 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2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 -0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 -0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 -0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00001 -0.00001 -0.78543 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40967 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00001 -0.00001 -3.02264 D33 -3.05224 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00001 -0.00001 -0.93097 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15630 -0.00000 0.00000 -0.00001 -0.00001 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00001 -0.00001 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18262 -0.00000 0.00000 -0.00001 -0.00001 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10745 0.00000 0.00000 0.00001 0.00001 0.10746 D46 -3.02628 -0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00001 0.00001 -1.94154 D48 1.20790 -0.00000 0.00000 0.00001 0.00001 1.20790 D49 2.24218 0.00000 0.00000 0.00001 0.00001 2.24219 D50 -0.89155 0.00000 0.00000 0.00001 0.00001 -0.89154 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12478 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 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-0.00001 -0.00001 0.07014 D82 -3.07132 -0.00000 0.00000 -0.00001 -0.00001 -3.07133 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 -0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 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 0.000017 0.000004 NO Predicted change in Energy=-2.610880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190072 5.349959 7.722738 2 9 0 -0.346547 7.424125 1.450518 3 9 0 2.945758 10.164503 4.810112 4 8 0 2.716794 5.927498 5.037832 5 1 0 1.769441 5.740045 4.989394 6 7 0 5.184298 6.078380 1.635307 7 7 0 4.918874 8.143403 2.522925 8 7 0 4.749763 7.192667 3.469673 9 7 0 1.877523 7.722022 8.748460 10 7 0 -0.094197 9.155841 15.951779 11 6 0 5.177060 7.424499 1.445431 12 6 0 4.907399 5.971741 2.921942 13 6 0 4.409603 7.546446 4.825100 14 6 0 2.907852 7.320054 5.132564 15 6 0 2.009280 8.103232 4.116304 16 6 0 1.192929 7.401871 3.223015 17 6 0 0.433638 8.113244 2.305070 18 6 0 0.410132 9.510209 2.292638 19 6 0 1.248927 10.190772 3.153981 20 6 0 2.043150 9.495837 4.024215 21 6 0 2.555584 7.840714 6.469944 22 6 0 2.199194 7.118596 7.594460 23 6 0 1.758209 5.498296 9.347337 24 6 0 1.637110 6.842512 9.730234 25 6 0 1.268095 7.316332 11.073661 26 6 0 1.078306 6.427242 12.140659 27 6 0 0.727823 6.896009 13.397108 28 6 0 0.562318 8.272382 13.604361 29 6 0 0.751947 9.170813 12.544494 30 6 0 1.101805 8.691517 11.292751 31 6 0 0.200331 8.759812 14.899021 32 1 0 5.373568 7.889658 0.488802 33 1 0 4.812867 5.059328 3.492483 34 1 0 1.173331 6.319312 3.182811 35 1 0 -0.308271 10.011705 1.644753 36 1 0 2.567351 8.918201 6.597738 37 1 0 1.603945 4.615615 9.953054 38 1 0 1.206824 5.359113 12.003173 39 1 0 0.583151 6.203136 14.218659 40 1 0 0.623812 10.235380 12.707514 41 1 0 1.249799 9.378442 10.467181 42 1 0 4.665274 8.594507 4.965621 43 1 0 4.990877 6.931029 5.516182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076535 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949016 4.249293 0.000000 5 H 2.792896 4.453894 4.581669 0.966934 0.000000 6 N 6.822962 5.695210 5.637983 4.205772 4.798501 7 N 6.502903 5.421446 3.634454 4.010505 4.666747 8 N 5.294918 5.486614 3.725993 2.862296 3.647188 9 N 2.603167 7.635128 4.755778 4.206359 4.250941 10 N 9.349852 14.606474 11.592905 11.723400 11.632485 11 C 7.254681 5.523609 4.879284 4.604266 5.197011 12 C 5.551408 5.646100 4.999247 3.045932 3.764946 13 C 4.259951 5.832986 2.999547 2.351989 3.203206 14 C 3.332489 4.915221 2.862919 1.408790 1.952666 15 C 4.540877 3.621812 2.367952 2.466497 2.530704 16 C 5.045012 2.347813 3.636403 2.790968 2.492815 17 C 6.330239 1.346786 4.098005 4.178310 3.823877 18 C 7.068370 2.373495 3.632516 5.068786 4.830564 19 C 6.722557 3.619622 2.371223 4.886618 4.842381 20 C 5.557785 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812963 2.882234 2.395273 2.687538 22 C 1.773307 6.657489 4.193745 2.867573 2.978500 23 C 1.687552 8.396342 6.615902 4.435643 4.364658 24 C 2.561937 8.533865 6.079127 4.901184 4.869139 25 C 3.993163 9.758256 7.082279 6.360725 6.305104 26 C 4.681302 10.830655 8.437500 7.306473 7.217376 27 C 6.060274 12.006423 9.451920 8.647053 8.550490 28 C 6.766360 12.217261 9.305897 9.139238 9.060217 29 C 6.317948 11.284232 8.100672 8.410095 8.359725 30 C 5.009524 10.028637 6.898874 7.026522 6.992084 31 C 8.190556 13.525730 10.549721 10.563979 10.477682 32 H 8.301479 5.819049 5.453706 5.621583 6.153527 33 H 4.985837 6.031702 5.593304 2.745058 3.459271 34 H 4.752299 2.555676 4.535978 2.444769 1.988627 35 H 8.057016 2.595143 4.542197 6.111035 5.809526 36 H 3.760362 6.100569 2.211801 3.376381 3.650221 37 H 2.420148 9.164347 7.683780 5.207579 5.092117 38 H 4.391923 10.864427 8.823593 7.149759 7.046613 39 H 6.745894 12.860037 10.478315 9.429528 9.316709 40 H 7.153217 11.643226 8.231975 9.042260 9.004993 41 H 4.964349 9.363113 5.957902 6.598404 6.596524 42 H 4.924979 6.232503 2.333625 3.303745 4.066248 43 H 3.900408 6.727619 3.890552 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014566 6.941518 6.032875 0.000000 10 N 15.565817 14.369761 13.532219 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531188 12 C 1.320407 2.208045 1.347412 6.796466 14.315415 13 C 3.595853 2.432227 1.441545 4.672794 12.111042 14 C 4.353707 3.395929 2.484768 3.781251 11.377074 15 C 4.509558 3.317561 2.959309 4.649683 12.066941 16 C 4.494828 3.862987 3.571509 5.576891 12.913347 17 C 5.211336 4.490625 4.564285 6.614766 13.696652 18 C 5.916265 4.716985 5.058538 6.857732 13.673041 19 C 5.891119 4.249525 4.619973 6.147199 12.909636 20 C 5.220413 3.514647 3.596925 5.048995 12.122320 21 C 5.778380 4.610393 3.773064 2.380229 9.932577 22 C 6.745695 5.845285 4.850233 1.341384 8.902515 23 C 8.458723 7.972390 6.809348 2.306046 7.773525 24 C 8.870980 8.025435 7.000417 1.339857 6.859777 25 C 10.293284 9.334202 8.364086 2.437734 5.388475 26 C 11.284649 10.497428 9.447300 3.717824 4.831630 27 C 12.604311 11.720442 10.715315 4.859427 3.508404 28 C 13.016704 11.907747 11.018728 5.060872 2.592660 29 C 12.174532 10.901866 10.111774 4.216134 3.510808 30 C 10.805622 9.580203 8.760976 2.831091 4.832448 31 C 14.420684 13.259426 12.400939 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450025 33 H 2.150705 3.234626 2.134394 6.582665 14.003383 34 H 4.305888 4.218039 3.692683 5.782727 13.141501 35 H 6.755698 5.620034 6.071328 7.777082 14.334201 36 H 6.287983 4.768027 4.186309 2.555839 9.728226 37 H 9.172978 8.867969 7.653208 3.343001 7.712460 38 H 11.127906 10.554937 9.419924 4.077541 5.630212 39 H 13.398763 12.623523 11.570675 5.822842 3.490125 40 H 12.675664 11.249435 10.565003 4.854160 3.493736 41 H 10.216296 8.837344 8.123576 2.468151 5.651255 42 H 4.206100 2.496913 2.051867 4.779399 11.985963 43 H 3.978142 3.230267 2.077207 4.557002 11.819875 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519824 0.000000 14 C 4.330723 3.271542 1.549530 0.000000 15 C 4.198699 3.790627 2.563972 1.566392 0.000000 16 C 4.362753 3.991642 3.596467 2.567885 1.398679 17 C 4.869641 4.998110 4.741319 3.840001 2.400691 18 C 5.271769 5.756925 5.124987 4.370419 2.804035 19 C 5.099180 5.589139 4.446905 3.861068 2.421162 20 C 4.556530 4.673134 3.168855 2.590402 1.396058 21 C 5.682526 4.648916 2.495895 1.477757 2.430429 22 C 6.838993 5.521058 3.569078 2.569769 3.619827 23 C 8.822636 7.171280 5.628093 4.733370 5.849139 24 C 9.028173 7.603018 5.678255 4.793892 5.765773 25 C 10.392041 9.027900 6.997609 6.163234 7.040837 26 C 11.497052 9.992707 8.115883 7.297791 8.250208 27 C 12.763918 11.316017 9.351892 8.557747 9.446314 28 C 13.032817 11.759539 9.612699 8.841934 9.599246 29 C 12.075613 10.958802 8.695174 7.937880 8.588073 30 C 10.732322 9.589065 7.354129 6.564345 7.257478 31 C 14.406595 13.167394 10.985177 10.236565 10.953100 32 H 1.081724 3.133031 4.455391 5.288547 4.952052 33 H 3.149141 1.080256 2.850307 3.380803 4.185045 34 H 4.502196 3.759271 3.830982 2.794921 2.180044 35 H 6.068131 6.719801 6.200842 5.454655 3.888686 36 H 5.965568 5.260127 2.901353 2.194710 2.670793 37 H 9.645549 7.885964 6.538914 5.679022 6.811418 38 H 11.467106 9.825393 8.158857 7.344662 8.389090 39 H 13.629052 12.098284 10.231576 9.445044 10.377947 40 H 12.468666 11.501529 9.148499 8.431835 8.959602 41 H 10.031612 9.050651 6.721134 5.953507 6.522010 42 H 3.744674 3.333790 1.087909 2.177300 2.831430 43 H 4.104776 2.767180 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548515 4.682211 4.983980 4.269161 2.997268 22 C 4.494702 5.664288 6.085217 5.482621 4.292118 23 C 6.438203 7.627972 8.226878 7.786935 6.663119 24 C 6.546303 7.628641 7.996244 7.389766 6.305843 25 C 7.851472 8.844183 9.091510 8.425207 7.419275 26 C 8.971478 9.999850 10.340922 9.744417 8.730628 27 C 10.197274 11.162505 11.412459 10.772589 9.815310 28 C 10.436848 11.301144 11.380265 10.647164 9.770819 29 C 9.498083 10.298814 10.263165 9.458807 8.623688 30 C 8.172645 9.031016 9.063702 8.277016 7.373241 31 C 11.796541 12.612696 12.630440 11.878265 11.054372 32 H 5.019124 5.267991 5.524103 5.423188 5.115725 33 H 4.320194 5.469369 6.374484 6.256834 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946777 4.860832 4.851593 3.900916 2.689140 37 H 7.295587 8.490859 9.168654 8.799762 7.691593 38 H 9.014668 10.111195 10.590600 10.082406 9.026390 39 H 11.077589 12.066667 12.377263 11.780136 10.812038 40 H 9.915059 10.618403 10.442278 9.574067 8.829560 41 H 7.509195 8.299813 8.218611 7.358178 6.492689 42 H 4.064018 5.021642 5.107796 4.183483 2.928170 43 H 4.461471 5.698886 6.166573 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611920 7.820586 9.862204 10.023058 11.367623 33 H 4.657973 5.281864 6.618379 7.223207 8.667972 34 H 3.876922 4.599336 6.246401 6.584647 7.954152 35 H 6.016422 7.075060 9.163569 8.899624 9.932486 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917569 4.626287 3.406673 41 H 4.477453 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894953 6.102211 5.911074 7.105118 43 H 2.769087 3.485386 5.213503 5.386448 6.700234 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504148 13.754805 13.975424 12.974608 11.645439 33 H 9.518881 10.870261 11.429827 10.739380 9.370643 34 H 8.959002 10.240260 10.620570 9.795393 8.450065 35 H 11.177434 12.202414 12.116740 10.983420 9.839466 36 H 6.256685 7.328339 7.316420 6.222813 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309305 9.459301 9.569003 8.549009 7.262251 43 H 7.710105 8.960126 9.318261 8.507780 7.182823 31 32 33 34 35 31 C 0.000000 32 H 15.335383 0.000000 33 H 12.848276 4.165003 0.000000 34 H 12.007179 5.231220 3.863894 0.000000 35 H 13.322971 6.174350 7.359769 4.265506 0.000000 36 H 8.633607 6.800872 5.438369 4.512122 5.830696 37 H 6.603567 10.700536 7.227243 6.994584 10.089709 38 H 4.578616 12.503846 9.247987 8.872536 11.455960 39 H 2.673208 14.639037 11.586614 11.052228 13.168255 40 H 2.675695 13.317640 11.369103 10.312979 11.104211 41 H 4.596226 10.899083 8.944083 7.901024 8.981306 42 H 10.891991 4.586982 3.832677 4.533055 6.145955 43 H 10.692589 5.132248 2.762302 4.515803 7.249793 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113436 4.803569 4.303037 4.959897 2.478970 42 H 2.677660 7.076567 8.482676 10.392357 8.886101 43 H 3.315433 6.043036 7.672747 9.782177 9.039096 41 42 43 41 H 0.000000 42 H 6.522820 0.000000 43 H 6.670674 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149112 0.0583520 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4705582003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000005 0.000002 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2091 680. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2187 1851. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 0.000000019 0.000000037 2 9 -0.000001216 -0.000000311 0.000000578 3 9 -0.000000646 -0.000000036 -0.000000270 4 8 -0.000000358 0.000000004 -0.000000045 5 1 -0.000000325 -0.000000090 0.000000141 6 7 -0.000001123 0.000000025 -0.000000648 7 7 -0.000001003 0.000000048 -0.000000622 8 7 -0.000000830 0.000000050 -0.000000625 9 7 0.000000376 0.000000056 -0.000000029 10 7 0.000001958 0.000000118 0.000000459 11 6 -0.000001257 0.000000059 -0.000000679 12 6 -0.000000748 0.000000083 -0.000000533 13 6 -0.000000494 0.000000075 -0.000000494 14 6 -0.000000317 -0.000000012 -0.000000167 15 6 -0.000000670 -0.000000096 0.000000047 16 6 -0.000000827 -0.000000161 0.000000217 17 6 -0.000001109 -0.000000318 0.000000383 18 6 -0.000001146 -0.000000189 0.000000372 19 6 -0.000001013 -0.000000174 0.000000138 20 6 -0.000000776 -0.000000069 -0.000000056 21 6 -0.000000112 -0.000000005 -0.000000158 22 6 0.000000220 0.000000032 0.000000109 23 6 0.000000701 0.000000062 0.000000123 24 6 0.000000745 0.000000011 0.000000176 25 6 0.000000970 0.000000091 0.000000199 26 6 0.000001269 0.000000067 0.000000285 27 6 0.000001529 0.000000081 0.000000356 28 6 0.000001488 0.000000082 0.000000329 29 6 0.000001186 0.000000092 0.000000258 30 6 0.000000930 0.000000062 0.000000200 31 6 0.000001727 0.000000127 0.000000461 32 1 -0.000001488 0.000000015 -0.000000743 33 1 -0.000000626 0.000000067 -0.000000531 34 1 -0.000000774 -0.000000173 0.000000272 35 1 -0.000001370 -0.000000312 0.000000497 36 1 -0.000000164 0.000000026 -0.000000137 37 1 0.000000851 0.000000048 0.000000206 38 1 0.000001295 0.000000085 0.000000283 39 1 0.000001748 0.000000110 0.000000400 40 1 0.000001147 0.000000075 0.000000271 41 1 0.000000688 0.000000045 0.000000158 42 1 -0.000000499 0.000000094 -0.000000594 43 1 -0.000000260 0.000000137 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000023 Search for a local minimum. Step number 71 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 71 DE= -1.59D-11 DEPred=-2.61D-12 R= 6.10D+00 Trust test= 6.10D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00312 0.00415 0.00592 0.00846 Eigenvalues --- 0.01193 0.01510 0.01541 0.01695 0.01786 Eigenvalues --- 0.01824 0.01891 0.01915 0.02035 0.02064 Eigenvalues --- 0.02074 0.02085 0.02128 0.02132 0.02169 Eigenvalues --- 0.02173 0.02180 0.02201 0.02209 0.02240 Eigenvalues --- 0.02319 0.02385 0.02438 0.02469 0.02513 Eigenvalues --- 0.02534 0.03930 0.04663 0.04762 0.05467 Eigenvalues --- 0.05672 0.06296 0.06580 0.07240 0.07379 Eigenvalues --- 0.07642 0.08381 0.09408 0.11908 0.12615 Eigenvalues --- 0.15011 0.15731 0.15850 0.15896 0.15972 Eigenvalues --- 0.15990 0.16005 0.16007 0.16039 0.16090 Eigenvalues --- 0.16231 0.16541 0.18767 0.20855 0.22032 Eigenvalues --- 0.22655 0.22935 0.23099 0.23593 0.23770 Eigenvalues --- 0.23907 0.24284 0.24413 0.24757 0.24972 Eigenvalues --- 0.25064 0.25153 0.25510 0.25814 0.26166 Eigenvalues --- 0.27389 0.28654 0.31763 0.33391 0.34286 Eigenvalues --- 0.34396 0.34703 0.34974 0.35218 0.35324 Eigenvalues --- 0.35357 0.35384 0.35446 0.35561 0.35787 Eigenvalues --- 0.35852 0.35962 0.36418 0.36850 0.39895 Eigenvalues --- 0.40314 0.40861 0.41383 0.41819 0.42405 Eigenvalues --- 0.42976 0.43662 0.44598 0.45528 0.45664 Eigenvalues --- 0.46406 0.46503 0.46716 0.46938 0.48810 Eigenvalues --- 0.49288 0.50196 0.51507 0.51854 0.52195 Eigenvalues --- 0.53417 0.54280 0.54556 0.55733 0.56928 Eigenvalues --- 0.59810 0.66458 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.99792133D-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= 4.60139725D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001551 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 -0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 -0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 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D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 -0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40967 -0.00000 0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 -0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77052 -0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 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0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03882 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04081 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 0.00000 0.00000 0.07933 D72 -3.11993 0.00000 0.00000 0.00001 0.00001 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00000 0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08239 -0.00000 0.00000 0.00001 0.00001 -3.08238 D80 0.05933 -0.00000 0.00000 0.00001 0.00001 0.05934 D81 0.07014 0.00000 0.00000 0.00001 0.00001 0.07015 D82 -3.07133 0.00000 0.00000 0.00002 0.00002 -3.07132 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.614212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190078 5.349957 7.722739 2 9 0 -0.346566 7.424131 1.450550 3 9 0 2.945782 10.164498 4.810110 4 8 0 2.716805 5.927494 5.037833 5 1 0 1.769452 5.740043 4.989397 6 7 0 5.184287 6.078381 1.635290 7 7 0 4.918870 8.143403 2.522916 8 7 0 4.749766 7.192664 3.469663 9 7 0 1.877536 7.722022 8.748461 10 7 0 -0.094224 9.155845 15.951767 11 6 0 5.177047 7.424501 1.445418 12 6 0 4.907399 5.971740 2.921927 13 6 0 4.409616 7.546440 4.825093 14 6 0 2.907867 7.320049 5.132565 15 6 0 2.009289 8.103231 4.116313 16 6 0 1.192926 7.401872 3.223032 17 6 0 0.433629 8.113247 2.305094 18 6 0 0.410127 9.510213 2.292663 19 6 0 1.248934 10.190773 3.153996 20 6 0 2.043163 9.495836 4.024222 21 6 0 2.555604 7.840711 6.469946 22 6 0 2.199209 7.118595 7.594462 23 6 0 1.758209 5.498296 9.347336 24 6 0 1.637116 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073658 26 6 0 1.078311 6.427245 12.140659 27 6 0 0.727821 6.896013 13.397105 28 6 0 0.562305 8.272385 13.604354 29 6 0 0.751929 9.170815 12.544485 30 6 0 1.101794 8.691518 11.292744 31 6 0 0.200310 8.759816 14.899012 32 1 0 5.373548 7.889662 0.488789 33 1 0 4.812871 5.059325 3.492467 34 1 0 1.173324 6.319313 3.182828 35 1 0 -0.308282 10.011711 1.644786 36 1 0 2.567377 8.918198 6.597740 37 1 0 1.603936 4.615616 9.953052 38 1 0 1.206838 5.359116 12.003176 39 1 0 0.583152 6.203140 14.218657 40 1 0 0.623785 10.235381 12.707502 41 1 0 1.249785 9.378442 10.467173 42 1 0 4.665291 8.594499 4.965616 43 1 0 4.990893 6.931019 5.516169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076519 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453889 4.581669 0.966934 0.000000 6 N 6.822970 5.695218 5.637972 4.205774 4.798500 7 N 6.502907 5.421452 3.634441 4.010506 4.666744 8 N 5.294925 5.486620 3.725984 2.862298 3.647187 9 N 2.603167 7.635108 4.755780 4.206359 4.250939 10 N 9.349852 14.606431 11.592909 11.723399 11.632478 11 C 7.254686 5.523616 4.879270 4.604267 5.197008 12 C 5.551418 5.646108 4.999239 3.045935 3.764947 13 C 4.259957 5.832990 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540871 3.621812 2.367952 2.466497 2.530702 16 C 5.045000 2.347812 3.636403 2.790968 2.492811 17 C 6.330226 1.346786 4.098005 4.178310 3.823873 18 C 7.068357 2.373495 3.632516 5.068786 4.830561 19 C 6.722549 3.619622 2.371222 4.886618 4.842379 20 C 5.557780 4.077567 1.370930 3.770181 3.887475 21 C 2.811930 5.812957 2.882235 2.395273 2.687539 22 C 1.773307 6.657475 4.193747 2.867573 2.978499 23 C 1.687552 8.396318 6.615904 4.435643 4.364653 24 C 2.561937 8.533840 6.079129 4.901184 4.869135 25 C 3.993163 9.758226 7.082282 6.360724 6.305100 26 C 4.681302 10.830627 8.437503 7.306472 7.217372 27 C 6.060274 12.006390 9.451922 8.647052 8.550486 28 C 6.766360 12.217223 9.305900 9.139237 9.060212 29 C 6.317947 11.284192 8.100676 8.410094 8.359718 30 C 5.009524 10.028599 6.898877 7.026521 6.992078 31 C 8.190556 13.525689 10.549725 10.563978 10.477676 32 H 8.301483 5.819056 5.453691 5.621583 6.153523 33 H 4.985851 6.031710 5.593299 2.745062 3.459274 34 H 4.752286 2.555676 4.535978 2.444770 1.988621 35 H 8.057001 2.595143 4.542197 6.111035 5.809522 36 H 3.760362 6.100563 2.211804 3.376381 3.650222 37 H 2.420148 9.164320 7.683781 5.207578 5.092112 38 H 4.391923 10.864404 8.823594 7.149758 7.046611 39 H 6.745894 12.860006 10.478317 9.429527 9.316706 40 H 7.153216 11.643182 8.231980 9.042259 9.004985 41 H 4.964349 9.363074 5.957907 6.598403 6.596516 42 H 4.924983 6.232509 2.333621 3.303745 4.066247 43 H 3.900419 6.727622 3.890551 2.531273 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014571 6.941519 6.032879 0.000000 10 N 15.565827 14.369767 13.532231 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531195 12 C 1.320407 2.208045 1.347412 6.796473 14.315429 13 C 3.595852 2.432227 1.441545 4.672800 12.111054 14 C 4.353707 3.395926 2.484767 3.781251 11.377075 15 C 4.509557 3.317558 2.959309 4.649675 12.066928 16 C 4.494832 3.862990 3.571514 5.576876 12.913322 17 C 5.211341 4.490628 4.564289 6.614748 13.696617 18 C 5.916266 4.716985 5.058540 6.857714 13.673006 19 C 5.891116 4.249520 4.619971 6.147187 12.909612 20 C 5.220407 3.514639 3.596921 5.048987 12.122308 21 C 5.778380 4.610390 3.773064 2.380229 9.932578 22 C 6.745700 5.845286 4.850237 1.341384 8.902515 23 C 8.458733 7.972395 6.809357 2.306046 7.773525 24 C 8.870988 8.025438 7.000425 1.339857 6.859777 25 C 10.293293 9.334206 8.364095 2.437734 5.388475 26 C 11.284658 10.497432 9.447308 3.717824 4.831630 27 C 12.604321 11.720447 10.715324 4.859427 3.508404 28 C 13.016714 11.907752 11.018738 5.060873 2.592660 29 C 12.174542 10.901872 10.111784 4.216134 3.510809 30 C 10.805630 9.580208 8.760986 2.831091 4.832448 31 C 14.420695 13.259432 12.400949 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582675 14.003401 34 H 4.305897 4.218045 3.692690 5.782713 13.141476 35 H 6.755701 5.620036 6.071331 7.777060 14.334156 36 H 6.287980 4.768021 4.186307 2.555839 9.728228 37 H 9.172990 8.867976 7.653219 3.343001 7.712459 38 H 11.127915 10.554940 9.419930 4.077540 5.630212 39 H 13.398774 12.623527 11.570683 5.822842 3.490125 40 H 12.675674 11.249441 10.565014 4.854161 3.493737 41 H 10.216304 8.837349 8.123586 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779404 11.985975 43 H 3.978142 3.230268 2.077207 4.557015 11.819898 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198696 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991648 3.596470 2.567886 1.398679 17 C 4.869644 4.998115 4.741322 3.840001 2.400691 18 C 5.271768 5.756928 5.124989 4.370419 2.804035 19 C 5.099174 5.589138 4.446906 3.861069 2.421162 20 C 4.556522 4.673131 3.168854 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521064 3.569083 2.569769 3.619820 23 C 8.822643 7.171291 5.628101 4.733370 5.849131 24 C 9.028177 7.603028 5.678263 4.793892 5.765763 25 C 10.392046 9.027911 6.997619 6.163234 7.040826 26 C 11.497057 9.992718 8.115891 7.297791 8.250199 27 C 12.763923 11.316029 9.351901 8.557747 9.446303 28 C 13.032823 11.759551 9.612711 8.841934 9.599234 29 C 12.075618 10.958815 8.695186 7.937880 8.588060 30 C 10.732327 9.589077 7.354141 6.564345 7.257465 31 C 14.406602 13.167407 10.985189 10.236566 10.953087 32 H 1.081724 3.133031 4.455391 5.288545 4.952048 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502204 3.759281 3.830987 2.794922 2.180044 35 H 6.068133 6.719805 6.200845 5.454655 3.888685 36 H 5.965563 5.260126 2.901352 2.194710 2.670790 37 H 9.645558 7.885978 6.538924 5.679022 6.811409 38 H 11.467110 9.825402 8.158862 7.344661 8.389082 39 H 13.629058 12.098296 10.231584 9.445044 10.377937 40 H 12.468672 11.501542 9.148513 8.431836 8.959588 41 H 10.031617 9.050663 6.721148 5.953508 6.521996 42 H 3.744675 3.333789 1.087909 2.177300 2.831433 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548510 4.682205 4.983974 4.269157 2.997265 22 C 4.494692 5.664275 6.085205 5.482612 4.292113 23 C 6.438187 7.627952 8.226859 7.786922 6.663112 24 C 6.546286 7.628619 7.996223 7.389751 6.305835 25 C 7.851452 8.844157 9.091485 8.425189 7.419266 26 C 8.971460 9.999827 10.340898 9.744401 8.730620 27 C 10.197254 11.162478 11.412432 10.772571 9.815301 28 C 10.436825 11.301112 11.380234 10.647142 9.770808 29 C 9.498059 10.298780 10.263131 9.458784 8.623676 30 C 8.172622 9.030985 9.063671 8.276994 7.373229 31 C 11.796517 12.612662 12.630406 11.878242 11.054360 32 H 5.019126 5.267994 5.524101 5.423181 5.115716 33 H 4.320200 5.469374 6.374487 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946773 4.860827 4.851587 3.900912 2.689138 37 H 7.295569 8.490836 9.168632 8.799748 7.691585 38 H 9.014653 10.111176 10.590581 10.082394 9.026383 39 H 11.077570 12.066642 12.377237 11.780119 10.812029 40 H 9.915032 10.618366 10.442241 9.574041 8.829547 41 H 7.509171 8.299780 8.218576 7.358154 6.492676 42 H 4.064023 5.021648 5.107801 4.183486 2.928171 43 H 4.461473 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406353 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611917 7.820586 9.862209 10.023061 11.367626 33 H 4.657977 5.281873 6.618394 7.223220 8.667986 34 H 3.876918 4.599326 6.246384 6.584630 7.954133 35 H 6.016415 7.075046 9.163546 8.899598 9.932455 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849466 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102218 5.911081 7.105127 43 H 2.769091 3.485396 5.213519 5.386464 6.700252 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504151 13.754808 13.975428 12.974610 11.645442 33 H 9.518895 10.870277 11.429843 10.739396 9.370659 34 H 8.958984 10.240240 10.620547 9.795368 8.450042 35 H 11.177405 12.202381 12.116701 10.983377 9.839427 36 H 6.256685 7.328340 7.316421 6.222815 4.923655 37 H 2.888582 4.222475 5.271523 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459309 9.569014 8.549022 7.262263 43 H 7.710120 8.960143 9.318282 8.507804 7.182846 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848293 4.165003 0.000000 34 H 12.007155 5.231227 3.863903 0.000000 35 H 13.322928 6.174351 7.359773 4.265505 0.000000 36 H 8.633609 6.800866 5.438370 4.512119 5.830690 37 H 6.603566 10.700543 7.227261 6.994565 10.089683 38 H 4.578616 12.503849 9.248000 8.872521 11.455936 39 H 2.673208 14.639042 11.586630 11.052209 13.168223 40 H 2.675695 13.317642 11.369119 10.312953 11.104164 41 H 4.596226 10.899084 8.944098 7.900999 8.981264 42 H 10.892003 4.586983 3.832677 4.533061 6.145961 43 H 10.692611 5.132249 2.762300 4.515806 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677658 7.076575 8.482679 10.392363 8.886116 43 H 3.315435 6.043054 7.672757 9.782192 9.039121 41 42 43 41 H 0.000000 42 H 6.522835 0.000000 43 H 6.670698 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4710119598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000003 0.000002 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2444 2051. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2705 243. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000336 0.000000034 0.000000047 2 9 -0.000001246 -0.000000330 0.000000574 3 9 -0.000000619 0.000000024 -0.000000218 4 8 -0.000000322 -0.000000050 -0.000000097 5 1 -0.000000282 -0.000000069 0.000000144 6 7 -0.000001091 0.000000050 -0.000000617 7 7 -0.000001053 0.000000084 -0.000000722 8 7 -0.000000709 0.000000070 -0.000000528 9 7 0.000000455 0.000000015 0.000000074 10 7 0.000001967 0.000000119 0.000000467 11 6 -0.000001217 0.000000015 -0.000000661 12 6 -0.000000837 -0.000000014 -0.000000662 13 6 -0.000000484 0.000000097 -0.000000470 14 6 -0.000000457 0.000000010 -0.000000129 15 6 -0.000000669 -0.000000099 -0.000000010 16 6 -0.000000818 -0.000000157 0.000000235 17 6 -0.000001050 -0.000000142 0.000000379 18 6 -0.000001193 -0.000000304 0.000000335 19 6 -0.000001051 -0.000000172 0.000000102 20 6 -0.000000804 -0.000000143 -0.000000029 21 6 -0.000000120 0.000000016 -0.000000041 22 6 0.000000166 0.000000054 -0.000000092 23 6 0.000000688 0.000000020 0.000000180 24 6 0.000000629 0.000000099 0.000000160 25 6 0.000000958 0.000000045 0.000000235 26 6 0.000001268 0.000000094 0.000000258 27 6 0.000001521 0.000000050 0.000000330 28 6 0.000001485 0.000000098 0.000000326 29 6 0.000001191 0.000000100 0.000000247 30 6 0.000000934 0.000000046 0.000000202 31 6 0.000001731 0.000000130 0.000000471 32 1 -0.000001477 0.000000016 -0.000000731 33 1 -0.000000616 0.000000081 -0.000000525 34 1 -0.000000763 -0.000000170 0.000000258 35 1 -0.000001330 -0.000000318 0.000000495 36 1 -0.000000151 -0.000000008 -0.000000127 37 1 0.000000899 0.000000036 0.000000236 38 1 0.000001303 0.000000092 0.000000286 39 1 0.000001750 0.000000112 0.000000412 40 1 0.000001158 0.000000076 0.000000282 41 1 0.000000705 0.000000048 0.000000159 42 1 -0.000000504 0.000000107 -0.000000607 43 1 -0.000000282 0.000000141 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 72 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 72 DE= 4.73D-11 DEPred=-2.61D-12 R=-1.81D+01 Trust test=-1.81D+01 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00047 0.00306 0.00415 0.00569 0.00846 Eigenvalues --- 0.01189 0.01512 0.01537 0.01695 0.01786 Eigenvalues --- 0.01821 0.01879 0.01907 0.02035 0.02064 Eigenvalues --- 0.02074 0.02101 0.02128 0.02132 0.02170 Eigenvalues --- 0.02175 0.02183 0.02201 0.02209 0.02235 Eigenvalues --- 0.02317 0.02390 0.02438 0.02468 0.02513 Eigenvalues --- 0.02535 0.03940 0.04659 0.04765 0.05478 Eigenvalues --- 0.05705 0.06299 0.06580 0.07202 0.07386 Eigenvalues --- 0.07649 0.08381 0.09416 0.11917 0.12644 Eigenvalues --- 0.15049 0.15742 0.15859 0.15895 0.15976 Eigenvalues --- 0.15989 0.16005 0.16007 0.16040 0.16089 Eigenvalues --- 0.16245 0.16542 0.18798 0.20909 0.22034 Eigenvalues --- 0.22656 0.22953 0.23105 0.23604 0.23773 Eigenvalues --- 0.23912 0.24283 0.24417 0.24767 0.24974 Eigenvalues --- 0.25065 0.25152 0.25521 0.25816 0.26209 Eigenvalues --- 0.27404 0.28648 0.31781 0.33392 0.34289 Eigenvalues --- 0.34400 0.34709 0.34975 0.35218 0.35325 Eigenvalues --- 0.35357 0.35383 0.35446 0.35562 0.35789 Eigenvalues --- 0.35855 0.35963 0.36434 0.36874 0.39870 Eigenvalues --- 0.40359 0.40879 0.41437 0.41820 0.42408 Eigenvalues --- 0.42989 0.43672 0.44587 0.45530 0.45657 Eigenvalues --- 0.46406 0.46504 0.46722 0.46936 0.48855 Eigenvalues --- 0.49306 0.50198 0.51487 0.51881 0.52205 Eigenvalues --- 0.53471 0.54286 0.54537 0.55741 0.56965 Eigenvalues --- 0.59828 0.66521 1.26419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.02573360D-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= 4.74667011D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 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 3.35106 0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 -0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84861 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 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0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78343 D21 -0.33295 -0.00000 0.00000 0.00001 0.00001 -0.33294 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40967 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 0.00001 0.00001 2.84725 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 -0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05224 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15630 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 -0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00001 -0.00001 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00001 -0.00001 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00001 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-3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09081 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03882 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04081 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07933 -0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00001 -0.00001 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 -0.00001 -0.00001 -3.12858 D78 0.00263 0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08238 0.00000 0.00000 -0.00004 -0.00004 -3.08242 D80 0.05934 -0.00000 0.00000 -0.00004 -0.00004 0.05930 D81 0.07015 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-0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.619475D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190082 5.349958 7.722740 2 9 0 -0.346547 7.424107 1.450520 3 9 0 2.945746 10.164504 4.810111 4 8 0 2.716801 5.927498 5.037834 5 1 0 1.769450 5.740040 4.989395 6 7 0 5.184300 6.078390 1.635305 7 7 0 4.918871 8.143412 2.522923 8 7 0 4.749764 7.192676 3.469672 9 7 0 1.877524 7.722022 8.748461 10 7 0 -0.094197 9.155844 15.951778 11 6 0 5.177058 7.424508 1.445430 12 6 0 4.907403 5.971750 2.921940 13 6 0 4.409603 7.546454 4.825099 14 6 0 2.907854 7.320054 5.132565 15 6 0 2.009277 8.103228 4.116304 16 6 0 1.192929 7.401862 3.223016 17 6 0 0.433635 8.113231 2.305071 18 6 0 0.410123 9.510196 2.292637 19 6 0 1.248915 10.190764 3.153979 20 6 0 2.043141 9.495833 4.024214 21 6 0 2.555584 7.840714 6.469945 22 6 0 2.199198 7.118596 7.594461 23 6 0 1.758217 5.498295 9.347339 24 6 0 1.637113 6.842511 9.730235 25 6 0 1.268096 7.316331 11.073661 26 6 0 1.078270 6.427240 12.140651 27 6 0 0.727786 6.896007 13.397100 28 6 0 0.562318 8.272383 13.604360 29 6 0 0.751983 9.170817 12.544502 30 6 0 1.101841 8.691519 11.292759 31 6 0 0.200330 8.759814 14.899021 32 1 0 5.373564 7.889668 0.488800 33 1 0 4.812874 5.059336 3.492482 34 1 0 1.173337 6.319303 3.182813 35 1 0 -0.308282 10.011688 1.644751 36 1 0 2.567348 8.918202 6.597738 37 1 0 1.603959 4.615614 9.953057 38 1 0 1.206757 5.359107 12.003159 39 1 0 0.583085 6.203132 14.218644 40 1 0 0.623877 10.235386 12.707529 41 1 0 1.249864 9.378447 10.467196 42 1 0 4.665270 8.594516 4.965620 43 1 0 4.990881 6.931040 5.516181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076534 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949016 4.249294 0.000000 5 H 2.792897 4.453892 4.581669 0.966934 0.000000 6 N 6.822963 5.695206 5.637983 4.205772 4.798500 7 N 6.502905 5.421445 3.634455 4.010507 4.666747 8 N 5.294919 5.486612 3.725993 2.862297 3.647188 9 N 2.603167 7.635128 4.755777 4.206359 4.250942 10 N 9.349853 14.606474 11.592903 11.723400 11.632486 11 C 7.254682 5.523607 4.879284 4.604267 5.197010 12 C 5.551409 5.646096 4.999247 3.045932 3.764944 13 C 4.259952 5.832985 2.999548 2.351989 3.203206 14 C 3.332489 4.915221 2.862919 1.408790 1.952666 15 C 4.540877 3.621812 2.367952 2.466498 2.530704 16 C 5.045012 2.347813 3.636403 2.790968 2.492814 17 C 6.330239 1.346786 4.098005 4.178310 3.823876 18 C 7.068370 2.373495 3.632516 5.068786 4.830563 19 C 6.722557 3.619621 2.371223 4.886618 4.842380 20 C 5.557784 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812964 2.882234 2.395273 2.687539 22 C 1.773307 6.657490 4.193745 2.867573 2.978501 23 C 1.687552 8.396340 6.615902 4.435643 4.364658 24 C 2.561937 8.533864 6.079126 4.901184 4.869139 25 C 3.993163 9.758255 7.082278 6.360725 6.305105 26 C 4.681303 10.830640 8.437502 7.306473 7.217371 27 C 6.060275 12.006409 9.451920 8.647052 8.550487 28 C 6.766361 12.217260 9.305894 9.139238 9.060219 29 C 6.317948 11.284245 8.100667 8.410095 8.359731 30 C 5.009524 10.028651 6.898869 7.026522 6.992091 31 C 8.190558 13.525730 10.549719 10.563979 10.477684 32 H 8.301480 5.819048 5.453706 5.621584 6.153526 33 H 4.985839 6.031697 5.593304 2.745057 3.459268 34 H 4.752298 2.555676 4.535978 2.444769 1.988626 35 H 8.057016 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100570 2.211802 3.376381 3.650222 37 H 2.420148 9.164346 7.683779 5.207578 5.092118 38 H 4.391924 10.864399 8.823597 7.149759 7.046604 39 H 6.745895 12.860015 10.478317 9.429527 9.316703 40 H 7.153217 11.643249 8.231969 9.042259 9.005002 41 H 4.964350 9.363142 5.957895 6.598404 6.596535 42 H 4.924979 6.232502 2.333625 3.303745 4.066247 43 H 3.900410 6.727618 3.890553 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941518 6.032875 0.000000 10 N 15.565817 14.369760 13.532219 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531188 12 C 1.320407 2.208045 1.347412 6.796466 14.315416 13 C 3.595853 2.432227 1.441545 4.672795 12.111042 14 C 4.353707 3.395929 2.484768 3.781251 11.377074 15 C 4.509556 3.317561 2.959308 4.649683 12.066940 16 C 4.494825 3.862987 3.571508 5.576891 12.913347 17 C 5.211332 4.490625 4.564284 6.614766 13.696651 18 C 5.916261 4.716984 5.058537 6.857732 13.673040 19 C 5.891116 4.249524 4.619971 6.147199 12.909635 20 C 5.220411 3.514647 3.596924 5.048994 12.122318 21 C 5.778380 4.610393 3.773064 2.380229 9.932576 22 C 6.745695 5.845286 4.850233 1.341384 8.902516 23 C 8.458724 7.972391 6.809350 2.306046 7.773527 24 C 8.870981 8.025436 7.000419 1.339857 6.859777 25 C 10.293285 9.334203 8.364087 2.437734 5.388476 26 C 11.284657 10.497436 9.447309 3.717825 4.831630 27 C 12.604318 11.720449 10.715322 4.859428 3.508404 28 C 13.016705 11.907747 11.018729 5.060872 2.592660 29 C 12.174527 10.901859 10.111767 4.216133 3.510809 30 C 10.805616 9.580196 8.760969 2.831089 4.832449 31 C 14.420685 13.259425 12.400939 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450024 33 H 2.150705 3.234626 2.134394 6.582666 14.003385 34 H 4.305885 4.218039 3.692681 5.782727 13.141502 35 H 6.755693 5.620033 6.071326 7.777082 14.334201 36 H 6.287982 4.768026 4.186309 2.555839 9.728225 37 H 9.172979 8.867970 7.653209 3.343001 7.712462 38 H 11.127920 10.554952 9.419940 4.077543 5.630212 39 H 13.398774 12.623533 11.570687 5.822843 3.490125 40 H 12.675654 11.249423 10.564991 4.854158 3.493737 41 H 10.216285 8.837330 8.123561 2.468148 5.651255 42 H 4.206100 2.496913 2.051867 4.779399 11.985962 43 H 3.978142 3.230266 2.077207 4.557003 11.819876 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519824 0.000000 14 C 4.330723 3.271541 1.549530 0.000000 15 C 4.198698 3.790625 2.563972 1.566393 0.000000 16 C 4.362752 3.991639 3.596466 2.567885 1.398679 17 C 4.869639 4.998106 4.741318 3.840001 2.400691 18 C 5.271766 5.756922 5.124986 4.370419 2.804035 19 C 5.099178 5.589137 4.446905 3.861068 2.421162 20 C 4.556529 4.673133 3.168855 2.590402 1.396057 21 C 5.682526 4.648915 2.495895 1.477757 2.430429 22 C 6.838993 5.521058 3.569078 2.569769 3.619827 23 C 8.822638 7.171281 5.628095 4.733370 5.849139 24 C 9.028174 7.603019 5.678256 4.793892 5.765772 25 C 10.392042 9.027902 6.997610 6.163234 7.040836 26 C 11.497059 9.992716 8.115893 7.297792 8.250204 27 C 12.763924 11.316024 9.351901 8.557748 9.446310 28 C 13.032817 11.759540 9.612700 8.841934 9.599245 29 C 12.075607 10.958797 8.695166 7.937878 8.588076 30 C 10.732316 9.589059 7.354121 6.564343 7.257481 31 C 14.406595 13.167395 10.985177 10.236565 10.953099 32 H 1.081724 3.133031 4.455391 5.288547 4.952052 33 H 3.149141 1.080256 2.850307 3.380802 4.185043 34 H 4.502195 3.759267 3.830981 2.794921 2.180044 35 H 6.068128 6.719797 6.200841 5.454655 3.888686 36 H 5.965567 5.260126 2.901352 2.194710 2.670794 37 H 9.645551 7.885965 6.538915 5.679021 6.811418 38 H 11.467119 9.825408 8.158876 7.344666 8.389083 39 H 13.629062 12.098296 10.231590 9.445046 10.377940 40 H 12.468655 11.501519 9.148485 8.431832 8.959608 41 H 10.031600 9.050639 6.721117 5.953504 6.522018 42 H 3.744674 3.333790 1.087909 2.177300 2.831430 43 H 4.104776 2.767181 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548516 4.682212 4.983981 4.269162 2.997268 22 C 4.494702 5.664288 6.085218 5.482621 4.292118 23 C 6.438202 7.627971 8.226878 7.786935 6.663119 24 C 6.546302 7.628640 7.996243 7.389765 6.305843 25 C 7.851471 8.844182 9.091509 8.425206 7.419274 26 C 8.971469 9.999838 10.340910 9.744409 8.730624 27 C 10.197266 11.162493 11.412448 10.772582 9.815306 28 C 10.436848 11.301143 11.380265 10.647162 9.770817 29 C 9.498091 10.298824 10.263175 9.458813 8.623690 30 C 8.172654 9.031028 9.063714 8.277023 7.373243 31 C 11.796541 12.612695 12.630439 11.878264 11.054370 32 H 5.019123 5.267990 5.524100 5.423186 5.115724 33 H 4.320190 5.469365 6.374480 6.256831 5.257059 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399375 2.142569 1.089659 2.175937 3.384840 36 H 3.946779 4.860833 4.851595 3.900917 2.689141 37 H 7.295586 8.490858 9.168653 8.799762 7.691593 38 H 9.014652 10.111173 10.590580 10.082394 9.026384 39 H 11.077576 12.066649 12.377246 11.780125 10.812032 40 H 9.915072 10.618421 10.442296 9.574078 8.829564 41 H 7.509213 8.299837 8.218634 7.358193 6.492695 42 H 4.064018 5.021642 5.107796 4.183483 2.928170 43 H 4.461470 5.698885 6.166573 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402923 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028042 4.733107 3.021235 2.508957 1.401779 27 C 7.226257 5.990427 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795817 29 C 6.474750 5.550580 4.972099 3.758266 2.422573 30 C 5.108501 4.166016 3.796337 2.479280 1.402422 31 C 8.800073 7.748914 6.624628 5.697082 4.225771 32 H 6.611920 7.820586 9.862206 10.023059 11.367624 33 H 4.657972 5.281864 6.618381 7.223208 8.667973 34 H 3.876923 4.599337 6.246400 6.584646 7.954152 35 H 6.016423 7.075061 9.163569 8.899623 9.932486 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081581 2.238263 2.943201 38 H 6.212421 4.849470 2.716038 2.748068 2.167592 39 H 8.161787 6.879657 5.060370 4.654631 3.405784 40 H 6.955099 6.191888 5.917570 4.626287 3.406673 41 H 4.477449 3.776343 4.070391 2.669091 2.149524 42 H 2.698515 3.894953 6.102213 5.911076 7.105119 43 H 2.769087 3.485387 5.213506 5.386451 6.700237 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504155 13.754810 13.975424 12.974601 11.645433 33 H 9.518890 10.870269 11.429829 10.739375 9.370638 34 H 8.958993 10.240252 10.620571 9.795401 8.450074 35 H 11.177420 12.202402 12.116740 10.983433 9.839480 36 H 6.256687 7.328340 7.316418 6.222809 4.923649 37 H 2.888582 4.222476 5.271527 5.309550 4.319714 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309316 9.459311 9.569003 8.548999 7.262240 43 H 7.710120 8.960139 9.318263 8.507770 7.182812 31 32 33 34 35 31 C 0.000000 32 H 15.335382 0.000000 33 H 12.848277 4.165003 0.000000 34 H 12.007180 5.231219 3.863889 0.000000 35 H 13.322971 6.174347 7.359765 4.265506 0.000000 36 H 8.633606 6.800872 5.438368 4.512123 5.830698 37 H 6.603570 10.700537 7.227244 6.994583 10.089709 38 H 4.578616 12.503858 9.248004 8.872519 11.455936 39 H 2.673208 14.639047 11.586627 11.052215 13.168235 40 H 2.675695 13.317629 11.369093 10.312993 11.104234 41 H 4.596226 10.899071 8.944071 7.901042 8.981334 42 H 10.891991 4.586982 3.832678 4.533055 6.145955 43 H 10.692590 5.132248 2.762303 4.515802 7.249792 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613391 2.216635 0.000000 39 H 8.329892 4.664507 2.451472 0.000000 40 H 6.545349 6.334786 4.961248 4.306299 0.000000 41 H 4.113429 4.803572 4.303038 4.959897 2.478970 42 H 2.677659 7.076568 8.482697 10.392372 8.886083 43 H 3.315433 6.043038 7.672774 9.782197 9.039077 41 42 43 41 H 0.000000 42 H 6.522798 0.000000 43 H 6.670650 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149112 0.0583520 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4705834455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000032 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1785 1278. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000000002 0.000000080 2 9 -0.000001206 -0.000000311 0.000000561 3 9 -0.000000664 -0.000000073 -0.000000280 4 8 -0.000000333 -0.000000018 -0.000000084 5 1 -0.000000344 -0.000000086 0.000000160 6 7 -0.000001089 0.000000011 -0.000000675 7 7 -0.000001032 -0.000000017 -0.000000621 8 7 -0.000000800 0.000000008 -0.000000614 9 7 0.000000394 0.000000043 -0.000000065 10 7 0.000001957 0.000000120 0.000000461 11 6 -0.000001252 0.000000122 -0.000000706 12 6 -0.000000789 0.000000155 -0.000000498 13 6 -0.000000524 0.000000034 -0.000000490 14 6 -0.000000293 0.000000098 -0.000000171 15 6 -0.000000609 -0.000000148 0.000000140 16 6 -0.000000846 -0.000000134 0.000000175 17 6 -0.000001143 -0.000000380 0.000000362 18 6 -0.000001122 -0.000000172 0.000000376 19 6 -0.000000959 -0.000000178 0.000000213 20 6 -0.000000788 -0.000000002 -0.000000104 21 6 -0.000000124 -0.000000060 -0.000000236 22 6 0.000000201 0.000000076 0.000000215 23 6 0.000000700 0.000000083 0.000000069 24 6 0.000000723 -0.000000009 0.000000226 25 6 0.000000977 0.000000125 0.000000186 26 6 0.000001282 0.000000064 0.000000248 27 6 0.000001520 0.000000170 0.000000410 28 6 0.000001499 0.000000050 0.000000295 29 6 0.000001160 0.000000078 0.000000311 30 6 0.000000931 0.000000011 0.000000183 31 6 0.000001734 0.000000114 0.000000432 32 1 -0.000001482 0.000000012 -0.000000760 33 1 -0.000000633 0.000000064 -0.000000509 34 1 -0.000000787 -0.000000176 0.000000295 35 1 -0.000001405 -0.000000315 0.000000485 36 1 -0.000000166 0.000000050 -0.000000145 37 1 0.000000859 0.000000046 0.000000200 38 1 0.000001307 0.000000078 0.000000278 39 1 0.000001756 0.000000118 0.000000395 40 1 0.000001139 0.000000062 0.000000271 41 1 0.000000680 0.000000048 0.000000146 42 1 -0.000000482 0.000000100 -0.000000598 43 1 -0.000000260 0.000000140 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000034 Search for a local minimum. Step number 73 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 73 DE= -5.23D-11 DEPred=-4.62D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00310 0.00417 0.00586 0.00840 Eigenvalues --- 0.01192 0.01507 0.01542 0.01694 0.01786 Eigenvalues --- 0.01825 0.01893 0.01910 0.02033 0.02064 Eigenvalues --- 0.02074 0.02084 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02180 0.02201 0.02209 0.02239 Eigenvalues --- 0.02318 0.02385 0.02440 0.02468 0.02513 Eigenvalues --- 0.02534 0.03933 0.04663 0.04762 0.05466 Eigenvalues --- 0.05671 0.06301 0.06577 0.07217 0.07379 Eigenvalues --- 0.07642 0.08380 0.09407 0.11867 0.12609 Eigenvalues --- 0.15001 0.15726 0.15838 0.15896 0.15972 Eigenvalues --- 0.15990 0.16005 0.16007 0.16040 0.16090 Eigenvalues --- 0.16230 0.16542 0.18756 0.20830 0.22033 Eigenvalues --- 0.22657 0.22944 0.23099 0.23591 0.23772 Eigenvalues --- 0.23910 0.24278 0.24416 0.24751 0.24977 Eigenvalues --- 0.25063 0.25156 0.25515 0.25812 0.26160 Eigenvalues --- 0.27392 0.28662 0.31763 0.33406 0.34286 Eigenvalues --- 0.34391 0.34708 0.34975 0.35219 0.35324 Eigenvalues --- 0.35357 0.35386 0.35446 0.35562 0.35785 Eigenvalues --- 0.35859 0.35965 0.36409 0.36857 0.39888 Eigenvalues --- 0.40329 0.40905 0.41407 0.41860 0.42407 Eigenvalues --- 0.42982 0.43666 0.44604 0.45530 0.45632 Eigenvalues --- 0.46426 0.46509 0.46706 0.46946 0.48829 Eigenvalues --- 0.49328 0.50194 0.51518 0.51824 0.52203 Eigenvalues --- 0.53428 0.54284 0.54591 0.55758 0.56971 Eigenvalues --- 0.59807 0.66501 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.84914915D-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: 0.26451 0.73549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 -0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 -0.00000 0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 0.00000 -0.00000 2.92819 R19 2.05585 0.00000 -0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 -0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 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1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 -0.00000 0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 -0.00000 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0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 0.00000 -3.10990 D64 0.09081 0.00000 0.00000 -0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 0.00000 -2.99373 D67 -0.03882 -0.00000 -0.00000 0.00000 -0.00000 -0.03883 D68 3.04081 -0.00000 -0.00000 0.00000 -0.00000 3.04081 D69 3.05859 0.00000 -0.00000 0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 0.00000 -0.00000 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-0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13891 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 -0.00000 0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.744969D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190074 5.349958 7.722738 2 9 0 -0.346551 7.424125 1.450526 3 9 0 2.945763 10.164502 4.810112 4 8 0 2.716797 5.927497 5.037832 5 1 0 1.769444 5.740044 4.989395 6 7 0 5.184296 6.078381 1.635303 7 7 0 4.918873 8.143404 2.522923 8 7 0 4.749764 7.192667 3.469670 9 7 0 1.877526 7.722022 8.748460 10 7 0 -0.094204 9.155842 15.951776 11 6 0 5.177057 7.424500 1.445428 12 6 0 4.907399 5.971741 2.921938 13 6 0 4.409606 7.546445 4.825099 14 6 0 2.907856 7.320053 5.132564 15 6 0 2.009282 8.103231 4.116306 16 6 0 1.192928 7.401871 3.223019 17 6 0 0.433636 8.113244 2.305076 18 6 0 0.410131 9.510209 2.292644 19 6 0 1.248928 10.190772 3.153984 20 6 0 2.043152 9.495837 4.024216 21 6 0 2.555589 7.840713 6.469944 22 6 0 2.199198 7.118596 7.594461 23 6 0 1.758209 5.498296 9.347337 24 6 0 1.637112 6.842512 9.730234 25 6 0 1.268095 7.316332 11.073660 26 6 0 1.078305 6.427243 12.140659 27 6 0 0.727820 6.896010 13.397107 28 6 0 0.562315 8.272383 13.604359 29 6 0 0.751945 9.170814 12.544492 30 6 0 1.101804 8.691517 11.292750 31 6 0 0.200326 8.759813 14.899019 32 1 0 5.373563 7.889659 0.488799 33 1 0 4.812868 5.059327 3.492479 34 1 0 1.173330 6.319311 3.182815 35 1 0 -0.308274 10.011706 1.644761 36 1 0 2.567357 8.918201 6.597739 37 1 0 1.603944 4.615615 9.953054 38 1 0 1.206824 5.359113 12.003173 39 1 0 0.583148 6.203137 14.218657 40 1 0 0.623809 10.235381 12.707512 41 1 0 1.249799 9.378443 10.467180 42 1 0 4.665278 8.594506 4.965620 43 1 0 4.990881 6.931027 5.516179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076531 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453893 4.581669 0.966934 0.000000 6 N 6.822964 5.695212 5.637980 4.205773 4.798501 7 N 6.502904 5.421447 3.634451 4.010506 4.666746 8 N 5.294919 5.486615 3.725990 2.862297 3.647188 9 N 2.603167 7.635124 4.755778 4.206359 4.250940 10 N 9.349852 14.606464 11.592907 11.723400 11.632483 11 C 7.254682 5.523610 4.879280 4.604266 5.197010 12 C 5.551410 5.646102 4.999245 3.045933 3.764946 13 C 4.259952 5.832987 2.999547 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540876 3.621812 2.367952 2.466497 2.530703 16 C 5.045009 2.347813 3.636403 2.790968 2.492814 17 C 6.330236 1.346786 4.098005 4.178310 3.823876 18 C 7.068367 2.373495 3.632516 5.068786 4.830563 19 C 6.722555 3.619622 2.371223 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812962 2.882234 2.395273 2.687538 22 C 1.773307 6.657486 4.193745 2.867573 2.978500 23 C 1.687552 8.396336 6.615903 4.435643 4.364657 24 C 2.561937 8.533859 6.079127 4.901184 4.869138 25 C 3.993163 9.758249 7.082280 6.360725 6.305103 26 C 4.681302 10.830648 8.437501 7.306473 7.217374 27 C 6.060274 12.006414 9.451920 8.647052 8.550489 28 C 6.766360 12.217252 9.305897 9.139237 9.060216 29 C 6.317948 11.284224 8.100672 8.410094 8.359724 30 C 5.009524 10.028629 6.898874 7.026521 6.992083 31 C 8.190557 13.525721 10.549722 10.563979 10.477681 32 H 8.301480 5.819050 5.453702 5.621583 6.153526 33 H 4.985841 6.031703 5.593303 2.745059 3.459272 34 H 4.752296 2.555676 4.535978 2.444769 1.988625 35 H 8.057012 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100567 2.211802 3.376381 3.650221 37 H 2.420148 9.164341 7.683780 5.207579 5.092116 38 H 4.391923 10.864420 8.823593 7.149759 7.046612 39 H 6.745894 12.860029 10.478316 9.429527 9.316708 40 H 7.153217 11.643217 8.231976 9.042259 9.004991 41 H 4.964349 9.363106 5.957903 6.598403 6.596523 42 H 4.924979 6.232505 2.333624 3.303745 4.066248 43 H 3.900411 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941518 6.032876 0.000000 10 N 15.565819 14.369762 13.532222 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531190 12 C 1.320407 2.208045 1.347412 6.796468 14.315419 13 C 3.595853 2.432227 1.441545 4.672796 12.111045 14 C 4.353707 3.395928 2.484767 3.781251 11.377075 15 C 4.509558 3.317560 2.959309 4.649681 12.066938 16 C 4.494829 3.862987 3.571510 5.576887 12.913341 17 C 5.211337 4.490626 4.564286 6.614762 13.696644 18 C 5.916265 4.716984 5.058539 6.857727 13.673032 19 C 5.891118 4.249523 4.619972 6.147196 12.909630 20 C 5.220411 3.514644 3.596924 5.048993 12.122317 21 C 5.778380 4.610392 3.773064 2.380229 9.932577 22 C 6.745696 5.845285 4.850234 1.341384 8.902516 23 C 8.458725 7.972391 6.809350 2.306046 7.773525 24 C 8.870982 8.025435 7.000419 1.339857 6.859777 25 C 10.293286 9.334203 8.364088 2.437734 5.388475 26 C 11.284652 10.497429 9.447302 3.717825 4.831630 27 C 12.604314 11.720444 10.715317 4.859428 3.508404 28 C 13.016707 11.907748 11.018731 5.060872 2.592660 29 C 12.174534 10.901867 10.111776 4.216134 3.510809 30 C 10.805624 9.580204 8.760978 2.831091 4.832449 31 C 14.420687 13.259427 12.400941 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450026 33 H 2.150705 3.234626 2.134394 6.582668 14.003388 34 H 4.305890 4.218040 3.692684 5.782724 13.141495 35 H 6.755698 5.620034 6.071328 7.777077 14.334191 36 H 6.287982 4.768025 4.186308 2.555839 9.728227 37 H 9.172981 8.867970 7.653211 3.343001 7.712460 38 H 11.127909 10.554939 9.419926 4.077541 5.630212 39 H 13.398767 12.623524 11.570678 5.822842 3.490125 40 H 12.675666 11.249436 10.565005 4.854160 3.493737 41 H 10.216297 8.837344 8.123577 2.468151 5.651255 42 H 4.206100 2.496913 2.051867 4.779400 11.985966 43 H 3.978142 3.230267 2.077207 4.557005 11.819881 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519824 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198698 3.790626 2.563972 1.566392 0.000000 16 C 4.362754 3.991643 3.596467 2.567885 1.398679 17 C 4.869641 4.998111 4.741320 3.840001 2.400691 18 C 5.271768 5.756925 5.124988 4.370419 2.804035 19 C 5.099178 5.589139 4.446906 3.861068 2.421162 20 C 4.556527 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838993 5.521059 3.569079 2.569769 3.619825 23 C 8.822638 7.171283 5.628095 4.733370 5.849137 24 C 9.028174 7.603020 5.678256 4.793892 5.765770 25 C 10.392042 9.027903 6.997611 6.163234 7.040834 26 C 11.497054 9.992710 8.115885 7.297791 8.250205 27 C 12.763919 11.316020 9.351895 8.557747 9.446311 28 C 13.032818 11.759542 9.612702 8.841934 9.599243 29 C 12.075614 10.958805 8.695176 7.937880 8.588070 30 C 10.732323 9.589068 7.354132 6.564345 7.257475 31 C 14.406597 13.167398 10.985180 10.236565 10.953097 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149141 1.080256 2.850307 3.380803 4.185046 34 H 4.502198 3.759273 3.830983 2.794921 2.180044 35 H 6.068132 6.719802 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670792 37 H 9.645552 7.885968 6.538916 5.679021 6.811416 38 H 11.467107 9.825396 8.158859 7.344662 8.389088 39 H 13.629054 12.098288 10.231579 9.445044 10.377944 40 H 12.468667 11.501532 9.148501 8.431835 8.959599 41 H 10.031613 9.050654 6.721137 5.953507 6.522007 42 H 3.744674 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767180 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548514 4.682210 4.983979 4.269160 2.997267 22 C 4.494700 5.664285 6.085214 5.482619 4.292117 23 C 6.438199 7.627967 8.226874 7.786932 6.663117 24 C 6.546299 7.628636 7.996238 7.389762 6.305841 25 C 7.851467 8.844177 9.091504 8.425203 7.419273 26 C 8.971473 9.999844 10.340915 9.744413 8.730626 27 C 10.197268 11.162498 11.412452 10.772584 9.815308 28 C 10.436843 11.301136 11.380258 10.647158 9.770816 29 C 9.498078 10.298806 10.263158 9.458802 8.623685 30 C 8.172640 9.031009 9.063695 8.277011 7.373238 31 C 11.796535 12.612688 12.630432 11.878260 11.054369 32 H 5.019124 5.267992 5.524102 5.423186 5.115723 33 H 4.320195 5.469370 6.374484 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851591 3.900915 2.689139 37 H 7.295582 8.490853 9.168648 8.799759 7.691591 38 H 9.014663 10.111189 10.590594 10.082402 9.026388 39 H 11.077584 12.066660 12.377256 11.780131 10.812036 40 H 9.915054 10.618395 10.442270 9.574062 8.829557 41 H 7.509191 8.299807 8.218604 7.358173 6.492686 42 H 4.064019 5.021644 5.107797 4.183484 2.928170 43 H 4.461471 5.698886 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748914 6.624627 5.697082 4.225771 32 H 6.611920 7.820586 9.862205 10.023059 11.367624 33 H 4.657974 5.281866 6.618383 7.223210 8.667975 34 H 3.876921 4.599334 6.246397 6.584643 7.954147 35 H 6.016421 7.075057 9.163563 8.899617 9.932478 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917569 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894953 6.102213 5.911076 7.105120 43 H 2.769088 3.485389 5.213507 5.386452 6.700239 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504149 13.754806 13.975425 12.974608 11.645439 33 H 9.518885 10.870265 11.429831 10.739383 9.370647 34 H 8.958997 10.240254 10.620565 9.795387 8.450060 35 H 11.177426 12.202405 12.116731 10.983410 9.839457 36 H 6.256685 7.328340 7.316420 6.222814 4.923653 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309307 9.459304 9.569006 8.549012 7.262253 43 H 7.710109 8.960131 9.318267 8.507786 7.182828 31 32 33 34 35 31 C 0.000000 32 H 15.335384 0.000000 33 H 12.848280 4.165003 0.000000 34 H 12.007174 5.231221 3.863895 0.000000 35 H 13.322961 6.174350 7.359770 4.265506 0.000000 36 H 8.633608 6.800870 5.438369 4.512121 5.830694 37 H 6.603567 10.700538 7.227247 6.994579 10.089703 38 H 4.578616 12.503847 9.247991 8.872531 11.455952 39 H 2.673208 14.639039 11.586619 11.052222 13.168246 40 H 2.675695 13.317640 11.369106 10.312973 11.104201 41 H 4.596226 10.899082 8.944086 7.901019 8.981297 42 H 10.891994 4.586982 3.832677 4.533057 6.145957 43 H 10.692595 5.132248 2.762301 4.515803 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113436 4.803568 4.303037 4.959897 2.478970 42 H 2.677660 7.076569 8.482678 10.392359 8.886103 43 H 3.315434 6.043040 7.672751 9.782182 9.039101 41 42 43 41 H 0.000000 42 H 6.522822 0.000000 43 H 6.670679 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706816594 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000028 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2034 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2832 1269. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 0.000000011 0.000000064 2 9 -0.000001236 -0.000000324 0.000000570 3 9 -0.000000621 0.000000001 -0.000000243 4 8 -0.000000323 -0.000000002 -0.000000063 5 1 -0.000000333 -0.000000086 0.000000143 6 7 -0.000001108 0.000000012 -0.000000649 7 7 -0.000001026 0.000000028 -0.000000618 8 7 -0.000000784 0.000000072 -0.000000608 9 7 0.000000387 0.000000032 0.000000067 10 7 0.000001961 0.000000120 0.000000465 11 6 -0.000001247 0.000000062 -0.000000672 12 6 -0.000000786 0.000000080 -0.000000549 13 6 -0.000000474 0.000000090 -0.000000519 14 6 -0.000000357 -0.000000017 -0.000000193 15 6 -0.000000679 -0.000000100 0.000000014 16 6 -0.000000812 -0.000000164 0.000000244 17 6 -0.000001082 -0.000000244 0.000000393 18 6 -0.000001174 -0.000000241 0.000000344 19 6 -0.000001035 -0.000000141 0.000000112 20 6 -0.000000786 -0.000000134 -0.000000032 21 6 -0.000000111 0.000000011 -0.000000120 22 6 0.000000190 0.000000018 0.000000056 23 6 0.000000691 0.000000065 0.000000153 24 6 0.000000717 0.000000025 0.000000124 25 6 0.000000969 0.000000061 0.000000202 26 6 0.000001261 0.000000085 0.000000281 27 6 0.000001520 0.000000096 0.000000343 28 6 0.000001480 0.000000093 0.000000345 29 6 0.000001187 0.000000076 0.000000281 30 6 0.000000933 0.000000061 0.000000210 31 6 0.000001744 0.000000107 0.000000410 32 1 -0.000001483 0.000000016 -0.000000748 33 1 -0.000000620 0.000000065 -0.000000533 34 1 -0.000000771 -0.000000172 0.000000262 35 1 -0.000001352 -0.000000312 0.000000499 36 1 -0.000000158 0.000000028 -0.000000130 37 1 0.000000875 0.000000070 0.000000197 38 1 0.000001296 0.000000092 0.000000284 39 1 0.000001749 0.000000114 0.000000400 40 1 0.000001152 0.000000072 0.000000274 41 1 0.000000696 0.000000046 0.000000158 42 1 -0.000000507 0.000000093 -0.000000596 43 1 -0.000000268 0.000000134 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000622 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 0.000000011 Search for a local minimum. Step number 74 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 74 DE= 5.87D-11 DEPred=-8.74D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00312 0.00418 0.00591 0.00848 Eigenvalues --- 0.01189 0.01510 0.01544 0.01696 0.01786 Eigenvalues --- 0.01823 0.01878 0.01919 0.02036 0.02064 Eigenvalues --- 0.02074 0.02091 0.02128 0.02132 0.02170 Eigenvalues --- 0.02174 0.02182 0.02201 0.02209 0.02226 Eigenvalues --- 0.02319 0.02389 0.02442 0.02468 0.02514 Eigenvalues --- 0.02533 0.03945 0.04659 0.04763 0.05470 Eigenvalues --- 0.05687 0.06283 0.06579 0.07232 0.07387 Eigenvalues --- 0.07645 0.08381 0.09420 0.11968 0.12625 Eigenvalues --- 0.15021 0.15738 0.15859 0.15894 0.15975 Eigenvalues --- 0.15990 0.16005 0.16007 0.16042 0.16093 Eigenvalues --- 0.16237 0.16546 0.18793 0.20845 0.22033 Eigenvalues --- 0.22662 0.22946 0.23099 0.23602 0.23773 Eigenvalues --- 0.23914 0.24290 0.24419 0.24775 0.24971 Eigenvalues --- 0.25062 0.25158 0.25522 0.25815 0.26211 Eigenvalues --- 0.27394 0.28660 0.31769 0.33418 0.34311 Eigenvalues --- 0.34400 0.34709 0.34975 0.35218 0.35325 Eigenvalues --- 0.35357 0.35384 0.35446 0.35563 0.35790 Eigenvalues --- 0.35860 0.35965 0.36429 0.36869 0.39878 Eigenvalues --- 0.40333 0.40832 0.41345 0.41817 0.42405 Eigenvalues --- 0.43013 0.43694 0.44604 0.45535 0.45660 Eigenvalues --- 0.46377 0.46502 0.46738 0.46955 0.48848 Eigenvalues --- 0.49309 0.50164 0.51475 0.51822 0.52189 Eigenvalues --- 0.53427 0.54290 0.54515 0.55767 0.56985 Eigenvalues --- 0.59829 0.66550 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.54271963D-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: 0.77476 0.22524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001145 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 3.35106 0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 -0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 0.00000 -0.00000 0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 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0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 -0.00000 0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D79 -3.08239 -0.00000 -0.00001 -0.00000 -0.00001 -3.08240 D80 0.05933 -0.00000 -0.00001 -0.00000 -0.00001 0.05932 D81 0.07014 -0.00000 -0.00001 0.00000 -0.00001 0.07013 D82 -3.07133 -0.00000 -0.00001 0.00000 -0.00001 -3.07134 D83 -3.13894 0.00000 -0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 -0.00000 0.00000 -0.00000 0.00781 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D90 3.14050 0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.179724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190082 5.349957 7.722740 2 9 0 -0.346564 7.424121 1.450546 3 9 0 2.945772 10.164499 4.810110 4 8 0 2.716807 5.927494 5.037834 5 1 0 1.769455 5.740041 4.989398 6 7 0 5.184291 6.078386 1.635292 7 7 0 4.918869 8.143407 2.522916 8 7 0 4.749766 7.192669 3.469664 9 7 0 1.877535 7.722022 8.748460 10 7 0 -0.094220 9.155846 15.951768 11 6 0 5.177049 7.424505 1.445419 12 6 0 4.907401 5.971744 2.921929 13 6 0 4.409614 7.546445 4.825094 14 6 0 2.907865 7.320050 5.132565 15 6 0 2.009286 8.103229 4.116311 16 6 0 1.192926 7.401868 3.223030 17 6 0 0.433628 8.113241 2.305092 18 6 0 0.410123 9.510206 2.292660 19 6 0 1.248926 10.190769 3.153994 20 6 0 2.043156 9.495834 4.024221 21 6 0 2.555601 7.840711 6.469946 22 6 0 2.199208 7.118595 7.594462 23 6 0 1.758213 5.498296 9.347337 24 6 0 1.637116 6.842512 9.730234 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078291 6.427243 12.140654 27 6 0 0.727802 6.896011 13.397101 28 6 0 0.562307 8.272385 13.604354 29 6 0 0.751951 9.170816 12.544490 30 6 0 1.101814 8.691519 11.292749 31 6 0 0.200313 8.759816 14.899013 32 1 0 5.373549 7.889666 0.488790 33 1 0 4.812875 5.059329 3.492469 34 1 0 1.173327 6.319308 3.182827 35 1 0 -0.308287 10.011702 1.644781 36 1 0 2.567371 8.918199 6.597740 37 1 0 1.603945 4.615615 9.953053 38 1 0 1.206801 5.359113 12.003168 39 1 0 0.583118 6.203138 14.218650 40 1 0 0.623822 10.235384 12.707511 41 1 0 1.249820 9.378444 10.467182 42 1 0 4.665286 8.594505 4.965616 43 1 0 4.990893 6.931026 5.516170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076521 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453889 4.581669 0.966934 0.000000 6 N 6.822969 5.695217 5.637974 4.205774 4.798500 7 N 6.502907 5.421451 3.634443 4.010506 4.666745 8 N 5.294924 5.486619 3.725985 2.862298 3.647187 9 N 2.603167 7.635110 4.755779 4.206359 4.250939 10 N 9.349852 14.606436 11.592907 11.723399 11.632480 11 C 7.254686 5.523615 4.879273 4.604267 5.197008 12 C 5.551417 5.646107 4.999241 3.045934 3.764946 13 C 4.259956 5.832989 2.999544 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530702 16 C 5.045002 2.347813 3.636403 2.790968 2.492811 17 C 6.330227 1.346786 4.098005 4.178310 3.823873 18 C 7.068359 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619622 2.371223 4.886618 4.842379 20 C 5.557780 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657477 4.193746 2.867573 2.978499 23 C 1.687552 8.396320 6.615904 4.435643 4.364654 24 C 2.561937 8.533843 6.079128 4.901184 4.869135 25 C 3.993163 9.758229 7.082281 6.360725 6.305100 26 C 4.681303 10.830623 8.437503 7.306473 7.217370 27 C 6.060274 12.006387 9.451922 8.647052 8.550484 28 C 6.766360 12.217227 9.305898 9.139237 9.060213 29 C 6.317948 11.284204 8.100673 8.410094 8.359722 30 C 5.009524 10.028612 6.898874 7.026521 6.992082 31 C 8.190557 13.525694 10.549723 10.563979 10.477678 32 H 8.301483 5.819055 5.453693 5.621584 6.153524 33 H 4.985849 6.031708 5.593300 2.745061 3.459273 34 H 4.752288 2.555676 4.535978 2.444770 1.988622 35 H 8.057003 2.595143 4.542197 6.111035 5.809523 36 H 3.760362 6.100564 2.211803 3.376381 3.650222 37 H 2.420148 9.164323 7.683781 5.207578 5.092112 38 H 4.391923 10.864392 8.823596 7.149759 7.046606 39 H 6.745895 12.859999 10.478318 9.429527 9.316703 40 H 7.153217 11.643200 8.231976 9.042259 9.004991 41 H 4.964349 9.363094 5.957902 6.598403 6.596523 42 H 4.924983 6.232508 2.333622 3.303745 4.066247 43 H 3.900419 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032879 0.000000 10 N 15.565826 14.369766 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796472 14.315427 13 C 3.595852 2.432227 1.441545 4.672800 12.111052 14 C 4.353707 3.395927 2.484767 3.781251 11.377074 15 C 4.509557 3.317559 2.959309 4.649675 12.066929 16 C 4.494832 3.862990 3.571513 5.576878 12.913325 17 C 5.211340 4.490628 4.564289 6.614750 13.696621 18 C 5.916266 4.716985 5.058540 6.857716 13.673010 19 C 5.891116 4.249521 4.619971 6.147188 12.909614 20 C 5.220408 3.514641 3.596921 5.048988 12.122308 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458732 7.972395 6.809356 2.306046 7.773526 24 C 8.870987 8.025438 7.000424 1.339857 6.859777 25 C 10.293292 9.334206 8.364094 2.437734 5.388475 26 C 11.284661 10.497435 9.447311 3.717825 4.831630 27 C 12.604323 11.720449 10.715326 4.859428 3.508404 28 C 13.016713 11.907751 11.018737 5.060872 2.592660 29 C 12.174537 10.901868 10.111779 4.216134 3.510809 30 C 10.805626 9.580204 8.760980 2.831090 4.832449 31 C 14.420693 13.259431 12.400948 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582674 14.003398 34 H 4.305896 4.218045 3.692689 5.782715 13.141480 35 H 6.755700 5.620036 6.071330 7.777063 14.334162 36 H 6.287980 4.768022 4.186307 2.555839 9.728227 37 H 9.172989 8.867975 7.653218 3.343001 7.712460 38 H 11.127921 10.554947 9.419938 4.077541 5.630212 39 H 13.398777 12.623532 11.570688 5.822842 3.490125 40 H 12.675667 11.249434 10.565006 4.854160 3.493737 41 H 10.216297 8.837341 8.123577 2.468150 5.651255 42 H 4.206100 2.496913 2.051867 4.779403 11.985973 43 H 3.978142 3.230267 2.077207 4.557014 11.819895 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330721 3.271542 1.549529 0.000000 15 C 4.198696 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741322 3.840001 2.400691 18 C 5.271769 5.756927 5.124989 4.370419 2.804035 19 C 5.099175 5.589138 4.446906 3.861069 2.421162 20 C 4.556523 4.673131 3.168855 2.590402 1.396058 21 C 5.682524 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619821 23 C 8.822642 7.171290 5.628101 4.733370 5.849132 24 C 9.028177 7.603027 5.678262 4.793892 5.765764 25 C 10.392046 9.027910 6.997618 6.163234 7.040827 26 C 11.497060 9.992721 8.115895 7.297791 8.250197 27 C 12.763926 11.316031 9.351904 8.557747 9.446302 28 C 13.032822 11.759550 9.612709 8.841934 9.599235 29 C 12.075614 10.958810 8.695180 7.937879 8.588063 30 C 10.732323 9.589072 7.354135 6.564344 7.257468 31 C 14.406600 13.167406 10.985187 10.236565 10.953088 32 H 1.081724 3.133031 4.455391 5.288545 4.952049 33 H 3.149141 1.080256 2.850307 3.380804 4.185046 34 H 4.502203 3.759279 3.830986 2.794922 2.180044 35 H 6.068133 6.719804 6.200844 5.454655 3.888685 36 H 5.965563 5.260126 2.901352 2.194710 2.670791 37 H 9.645557 7.885976 6.538923 5.679022 6.811410 38 H 11.467117 9.825409 8.158871 7.344663 8.389080 39 H 13.629063 12.098300 10.231590 9.445045 10.377935 40 H 12.468665 11.501534 9.148503 8.431834 8.959593 41 H 10.031610 9.050655 6.721137 5.953506 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983975 4.269158 2.997266 22 C 4.494693 5.664277 6.085207 5.482613 4.292114 23 C 6.438188 7.627954 8.226861 7.786924 6.663113 24 C 6.546288 7.628622 7.996225 7.389753 6.305836 25 C 7.851454 8.844160 9.091487 8.425191 7.419267 26 C 8.971458 9.999824 10.340895 9.744399 8.730619 27 C 10.197252 11.162476 11.412430 10.772569 9.815300 28 C 10.436828 11.301116 11.380237 10.647144 9.770808 29 C 9.498066 10.298790 10.263141 9.458790 8.623678 30 C 8.172629 9.030995 9.063680 8.277000 7.373232 31 C 11.796520 12.612666 12.630410 11.878244 11.054361 32 H 5.019126 5.267994 5.524102 5.423182 5.115718 33 H 4.320198 5.469373 6.374486 6.256834 5.257059 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851588 3.900913 2.689138 37 H 7.295571 8.490839 9.168635 8.799750 7.691586 38 H 9.014647 10.111167 10.590573 10.082389 9.026381 39 H 11.077566 12.066636 12.377232 11.780115 10.812027 40 H 9.915043 10.618380 10.442255 9.574050 8.829551 41 H 7.509183 8.299797 8.218592 7.358165 6.492681 42 H 4.064022 5.021647 5.107800 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733106 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474752 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166016 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611918 7.820586 9.862209 10.023061 11.367626 33 H 4.657976 5.281872 6.618393 7.223219 8.667985 34 H 3.876919 4.599328 6.246386 6.584632 7.954135 35 H 6.016417 7.075048 9.163549 8.899601 9.932458 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943200 38 H 6.212418 4.849468 2.716039 2.748067 2.167592 39 H 8.161786 6.879656 5.060369 4.654631 3.405784 40 H 6.955102 6.191889 5.917569 4.626287 3.406673 41 H 4.477452 3.776344 4.070390 2.669091 2.149524 42 H 2.698515 3.894956 6.102218 5.911081 7.105126 43 H 2.769090 3.485395 5.213518 5.386463 6.700251 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504154 13.754811 13.975427 12.974607 11.645438 33 H 9.518898 10.870278 11.429841 10.739390 9.370653 34 H 8.958982 10.240238 10.620550 9.795376 8.450049 35 H 11.177401 12.202378 12.116705 10.983389 9.839439 36 H 6.256686 7.328340 7.316420 6.222813 4.923652 37 H 2.888582 4.222475 5.271525 5.309548 4.319712 38 H 1.084583 2.129447 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309316 9.459313 9.569012 8.549015 7.262256 43 H 7.710126 8.960147 9.318280 8.507795 7.182836 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848291 4.165003 0.000000 34 H 12.007158 5.231226 3.863901 0.000000 35 H 13.322933 6.174351 7.359772 4.265505 0.000000 36 H 8.633608 6.800867 5.438370 4.512119 5.830691 37 H 6.603568 10.700543 7.227258 6.994567 10.089686 38 H 4.578616 12.503855 9.248007 8.872514 11.455926 39 H 2.673208 14.639046 11.586634 11.052204 13.168216 40 H 2.675695 13.317637 11.369112 10.312963 11.104181 41 H 4.596226 10.899078 8.944089 7.901012 8.981284 42 H 10.892001 4.586983 3.832677 4.533060 6.145960 43 H 10.692608 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613388 2.216637 0.000000 39 H 8.329891 4.664507 2.451473 0.000000 40 H 6.545354 6.334784 4.961249 4.306299 0.000000 41 H 4.113435 4.803569 4.303038 4.959897 2.478970 42 H 2.677658 7.076574 8.482689 10.392370 8.886104 43 H 3.315435 6.043052 7.672770 9.782200 9.039108 41 42 43 41 H 0.000000 42 H 6.522821 0.000000 43 H 6.670682 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709375946 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000012 -0.000006 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2719 2490. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000325 0.000000030 0.000000073 2 9 -0.000001231 -0.000000315 0.000000584 3 9 -0.000000665 -0.000000028 -0.000000267 4 8 -0.000000298 -0.000000044 -0.000000097 5 1 -0.000000318 -0.000000073 0.000000146 6 7 -0.000001097 0.000000053 -0.000000644 7 7 -0.000001053 0.000000046 -0.000000655 8 7 -0.000000730 0.000000056 -0.000000550 9 7 0.000000437 0.000000053 0.000000087 10 7 0.000001953 0.000000131 0.000000498 11 6 -0.000001216 0.000000016 -0.000000702 12 6 -0.000000831 0.000000058 -0.000000598 13 6 -0.000000468 0.000000075 -0.000000518 14 6 -0.000000409 0.000000010 -0.000000168 15 6 -0.000000663 -0.000000066 0.000000026 16 6 -0.000000842 -0.000000180 0.000000211 17 6 -0.000001083 -0.000000228 0.000000353 18 6 -0.000001165 -0.000000222 0.000000356 19 6 -0.000001008 -0.000000270 0.000000153 20 6 -0.000000773 -0.000000019 -0.000000031 21 6 -0.000000116 0.000000017 -0.000000087 22 6 0.000000169 0.000000012 -0.000000035 23 6 0.000000685 0.000000042 0.000000162 24 6 0.000000655 0.000000024 0.000000158 25 6 0.000000964 0.000000066 0.000000211 26 6 0.000001267 0.000000079 0.000000296 27 6 0.000001512 0.000000168 0.000000371 28 6 0.000001470 0.000000110 0.000000388 29 6 0.000001166 0.000000039 0.000000330 30 6 0.000000920 0.000000069 0.000000222 31 6 0.000001784 0.000000058 0.000000281 32 1 -0.000001479 0.000000016 -0.000000734 33 1 -0.000000617 0.000000071 -0.000000525 34 1 -0.000000767 -0.000000174 0.000000263 35 1 -0.000001351 -0.000000317 0.000000487 36 1 -0.000000153 0.000000026 -0.000000128 37 1 0.000000893 0.000000051 0.000000222 38 1 0.000001315 0.000000085 0.000000280 39 1 0.000001765 0.000000115 0.000000388 40 1 0.000001150 0.000000059 0.000000262 41 1 0.000000694 0.000000047 0.000000145 42 1 -0.000000507 0.000000112 -0.000000598 43 1 -0.000000284 0.000000140 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000019 Search for a local minimum. Step number 75 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 75 DE= -5.50D-11 DEPred=-1.18D-12 R= 4.66D+01 Trust test= 4.66D+01 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00304 0.00417 0.00578 0.00839 Eigenvalues --- 0.01188 0.01511 0.01540 0.01694 0.01786 Eigenvalues --- 0.01823 0.01886 0.01916 0.02034 0.02064 Eigenvalues --- 0.02074 0.02091 0.02128 0.02133 0.02169 Eigenvalues --- 0.02174 0.02182 0.02201 0.02209 0.02241 Eigenvalues --- 0.02317 0.02388 0.02438 0.02468 0.02513 Eigenvalues --- 0.02535 0.03945 0.04660 0.04764 0.05476 Eigenvalues --- 0.05690 0.06311 0.06577 0.07182 0.07377 Eigenvalues --- 0.07640 0.08381 0.09408 0.11848 0.12626 Eigenvalues --- 0.15026 0.15737 0.15847 0.15893 0.15975 Eigenvalues --- 0.15989 0.16005 0.16007 0.16041 0.16090 Eigenvalues --- 0.16236 0.16543 0.18761 0.20895 0.22033 Eigenvalues --- 0.22655 0.22938 0.23095 0.23601 0.23772 Eigenvalues --- 0.23906 0.24275 0.24420 0.24758 0.24977 Eigenvalues --- 0.25065 0.25155 0.25523 0.25815 0.26186 Eigenvalues --- 0.27385 0.28664 0.31758 0.33417 0.34293 Eigenvalues --- 0.34396 0.34708 0.34976 0.35218 0.35324 Eigenvalues --- 0.35358 0.35389 0.35446 0.35563 0.35788 Eigenvalues --- 0.35857 0.35967 0.36427 0.36879 0.39846 Eigenvalues --- 0.40312 0.40950 0.41409 0.41888 0.42409 Eigenvalues --- 0.42948 0.43674 0.44594 0.45531 0.45656 Eigenvalues --- 0.46418 0.46504 0.46724 0.46939 0.48838 Eigenvalues --- 0.49335 0.50220 0.51504 0.51865 0.52204 Eigenvalues --- 0.53405 0.54280 0.54570 0.55763 0.56969 Eigenvalues --- 0.59807 0.66487 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.82027121D-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= 5.07777900D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005127 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84861 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 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2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08228 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00001 -0.00001 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00001 -0.00001 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00001 -0.00001 -0.78544 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 -0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00001 0.00001 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00001 -0.00001 -3.02264 D33 -3.05224 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93098 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15630 -0.00000 0.00000 -0.00001 -0.00001 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00001 -0.00001 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10745 0.00000 0.00000 0.00001 0.00001 0.10746 D46 -3.02628 -0.00000 0.00000 0.00001 0.00001 -3.02628 D47 -1.94155 0.00000 0.00000 0.00001 0.00001 -1.94154 D48 1.20790 0.00000 0.00000 0.00001 0.00001 1.20790 D49 2.24219 0.00000 0.00000 0.00001 0.00001 2.24220 D50 -0.89155 0.00000 0.00000 0.00001 0.00001 -0.89154 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02243 D54 3.05690 -0.00000 0.00000 0.00000 0.00000 3.05691 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12478 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 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0.00008 0.00008 0.07021 D82 -3.07134 0.00000 0.00000 0.00007 0.00007 -3.07126 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00781 -0.00000 0.00000 0.00001 0.00001 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00001 -0.00001 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-7.120192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190050 5.349960 7.722733 2 9 0 -0.346540 7.424158 1.450507 3 9 0 2.945778 10.164502 4.810115 4 8 0 2.716775 5.927498 5.037828 5 1 0 1.769421 5.740054 4.989390 6 7 0 5.184293 6.078361 1.635312 7 7 0 4.918881 8.143386 2.522930 8 7 0 4.749761 7.192651 3.469678 9 7 0 1.877519 7.722024 8.748460 10 7 0 -0.094190 9.155834 15.951784 11 6 0 5.177065 7.424480 1.445437 12 6 0 4.907389 5.971724 2.921946 13 6 0 4.409599 7.546432 4.825104 14 6 0 2.907845 7.320053 5.132563 15 6 0 2.009284 8.103240 4.116301 16 6 0 1.192929 7.401888 3.223009 17 6 0 0.433647 8.113269 2.305063 18 6 0 0.410154 9.510234 2.292632 19 6 0 1.248953 10.190788 3.153978 20 6 0 2.043166 9.495845 4.024214 21 6 0 2.555579 7.840714 6.469943 22 6 0 2.199184 7.118598 7.594458 23 6 0 1.758191 5.498298 9.347333 24 6 0 1.637104 6.842514 9.730233 25 6 0 1.268093 7.316332 11.073661 26 6 0 1.078380 6.427247 12.140676 27 6 0 0.727899 6.896012 13.397126 28 6 0 0.562321 8.272378 13.604363 29 6 0 0.751876 9.170806 12.544480 30 6 0 1.101732 8.691511 11.292736 31 6 0 0.200336 8.759807 14.899025 32 1 0 5.373580 7.889638 0.488808 33 1 0 4.812848 5.059311 3.492487 34 1 0 1.173322 6.319329 3.182804 35 1 0 -0.308242 10.011738 1.644745 36 1 0 2.567353 8.918201 6.597738 37 1 0 1.603917 4.615618 9.953049 38 1 0 1.206960 5.359123 12.003203 39 1 0 0.583286 6.203142 14.218690 40 1 0 0.623685 10.235368 12.707488 41 1 0 1.249670 9.378434 10.467153 42 1 0 4.665280 8.594491 4.965627 43 1 0 4.990866 6.931009 5.516187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076540 0.000000 3 F 5.677524 5.443879 0.000000 4 O 2.796374 4.949016 4.249293 0.000000 5 H 2.792896 4.453896 4.581669 0.966934 0.000000 6 N 6.822958 5.695212 5.637985 4.205772 4.798504 7 N 6.502900 5.421443 3.634455 4.010504 4.666747 8 N 5.294914 5.486614 3.725993 2.862296 3.647189 9 N 2.603168 7.635135 4.755778 4.206360 4.250941 10 N 9.349850 14.606486 11.592911 11.723400 11.632484 11 C 7.254677 5.523608 4.879285 4.604265 5.197012 12 C 5.551404 5.646103 4.999249 3.045932 3.764949 13 C 4.259947 5.832985 2.999547 2.351989 3.203207 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540879 3.621812 2.367952 2.466497 2.530705 16 C 5.045016 2.347813 3.636403 2.790968 2.492817 17 C 6.330244 1.346786 4.098005 4.178310 3.823879 18 C 7.068374 2.373495 3.632516 5.068786 4.830566 19 C 6.722560 3.619621 2.371223 4.886618 4.842382 20 C 5.557786 4.077567 1.370930 3.770181 3.887476 21 C 2.811931 5.812964 2.882234 2.395273 2.687537 22 C 1.773307 6.657494 4.193745 2.867573 2.978500 23 C 1.687552 8.396351 6.615903 4.435643 4.364658 24 C 2.561937 8.533875 6.079127 4.901184 4.869139 25 C 3.993162 9.758267 7.082281 6.360725 6.305104 26 C 4.681301 10.830695 8.437498 7.306473 7.217387 27 C 6.060272 12.006460 9.451919 8.647053 8.550500 28 C 6.766358 12.217272 9.305901 9.139237 9.060217 29 C 6.317946 11.284216 8.100680 8.410094 8.359715 30 C 5.009523 10.028617 6.898882 7.026521 6.992073 31 C 8.190555 13.525742 10.549726 10.563979 10.477682 32 H 8.301476 5.819047 5.453707 5.621582 6.153528 33 H 4.985833 6.031706 5.593306 2.745059 3.459274 34 H 4.752302 2.555676 4.535978 2.444768 1.988629 35 H 8.057020 2.595142 4.542197 6.111035 5.809528 36 H 3.760362 6.100568 2.211801 3.376381 3.650219 37 H 2.420149 9.164355 7.683780 5.207579 5.092118 38 H 4.391921 10.864489 8.823585 7.149758 7.046633 39 H 6.745893 12.860092 10.478312 9.429528 9.316725 40 H 7.153216 11.643190 8.231989 9.042259 9.004977 41 H 4.964349 9.363065 5.957916 6.598403 6.596502 42 H 4.924975 6.232502 2.333625 3.303745 4.066248 43 H 3.900402 6.727619 3.890552 2.531275 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014565 6.941516 6.032872 0.000000 10 N 15.565814 14.369762 13.532218 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019331 15.531189 12 C 1.320407 2.208045 1.347412 6.796464 14.315412 13 C 3.595853 2.432227 1.441545 4.672791 12.111040 14 C 4.353708 3.395928 2.484768 3.781252 11.377076 15 C 4.509560 3.317560 2.959309 4.649686 12.066947 16 C 4.494829 3.862985 3.571509 5.576895 12.913354 17 C 5.211339 4.490623 4.564285 6.614772 13.696662 18 C 5.916268 4.716983 5.058539 6.857737 13.673053 19 C 5.891121 4.249524 4.619973 6.147204 12.909647 20 C 5.220415 3.514646 3.596925 5.048998 12.122327 21 C 5.778380 4.610393 3.773064 2.380229 9.932579 22 C 6.745694 5.845284 4.850231 1.341384 8.902516 23 C 8.458718 7.972386 6.809343 2.306046 7.773523 24 C 8.870976 8.025431 7.000413 1.339857 6.859776 25 C 10.293281 9.334199 8.364082 2.437734 5.388475 26 C 11.284632 10.497411 9.447280 3.717823 4.831630 27 C 12.604296 11.720428 10.715298 4.859427 3.508404 28 C 13.016701 11.907746 11.018726 5.060873 2.592660 29 C 12.174542 10.901880 10.111786 4.216137 3.510808 30 C 10.805632 9.580217 8.760989 2.831094 4.832448 31 C 14.420682 13.259426 12.400937 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450026 33 H 2.150705 3.234626 2.134394 6.582662 14.003378 34 H 4.305889 4.218037 3.692682 5.782731 13.141507 35 H 6.755700 5.620033 6.071328 7.777088 14.334216 36 H 6.287984 4.768027 4.186310 2.555839 9.728230 37 H 9.172974 8.867966 7.653205 3.343001 7.712454 38 H 11.127876 10.554906 9.419889 4.077536 5.630213 39 H 13.398740 12.623500 11.570649 5.822840 3.490125 40 H 12.675683 11.249459 10.565026 4.854164 3.493736 41 H 10.216318 8.837371 8.123604 2.468156 5.651255 42 H 4.206100 2.496914 2.051867 4.779396 11.985963 43 H 3.978142 3.230267 2.077207 4.556997 11.819870 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330723 3.271543 1.549530 0.000000 15 C 4.198699 3.790628 2.563972 1.566392 0.000000 16 C 4.362753 3.991644 3.596466 2.567885 1.398679 17 C 4.869641 4.998112 4.741319 3.840001 2.400691 18 C 5.271769 5.756928 5.124987 4.370419 2.804035 19 C 5.099181 5.589142 4.446905 3.861068 2.421162 20 C 4.556530 4.673136 3.168855 2.590402 1.396058 21 C 5.682526 4.648916 2.495894 1.477757 2.430429 22 C 6.838991 5.521056 3.569075 2.569769 3.619829 23 C 8.822632 7.171274 5.628088 4.733369 5.849143 24 C 9.028170 7.603013 5.678250 4.793892 5.765776 25 C 10.392038 9.027896 6.997605 6.163234 7.040841 26 C 11.497036 9.992687 8.115861 7.297787 8.250220 27 C 12.763904 11.316000 9.351873 8.557744 9.446325 28 C 13.032816 11.759535 9.612697 8.841935 9.599251 29 C 12.075624 10.958812 8.695187 7.937884 8.588071 30 C 10.732334 9.589076 7.354145 6.564349 7.257474 31 C 14.406595 13.167391 10.985175 10.236566 10.953105 32 H 1.081724 3.133031 4.455391 5.288547 4.952052 33 H 3.149142 1.080256 2.850307 3.380804 4.185048 34 H 4.502195 3.759273 3.830982 2.794920 2.180044 35 H 6.068132 6.719804 6.200842 5.454655 3.888686 36 H 5.965569 5.260128 2.901353 2.194710 2.670792 37 H 9.645546 7.885960 6.538910 5.679022 6.811421 38 H 11.467077 9.825359 8.158818 7.344654 8.389107 39 H 13.629031 12.098258 10.231548 9.445040 10.377963 40 H 12.468687 11.501548 9.148525 8.431841 8.959595 41 H 10.031636 9.050675 6.721168 5.953514 6.521997 42 H 3.744674 3.333789 1.087909 2.177300 2.831430 43 H 4.104776 2.767179 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548516 4.682212 4.983981 4.269162 2.997268 22 C 4.494705 5.664292 6.085221 5.482623 4.292120 23 C 6.438209 7.627979 8.226885 7.786940 6.663122 24 C 6.546309 7.628649 7.996251 7.389772 6.305847 25 C 7.851479 8.844192 9.091520 8.425214 7.419280 26 C 8.971502 9.999882 10.340953 9.744438 8.730640 27 C 10.197296 11.162535 11.412489 10.772610 9.815322 28 C 10.436855 11.301154 11.380277 10.647173 9.770826 29 C 9.498075 10.298802 10.263155 9.458803 8.623689 30 C 8.172634 9.031001 9.063688 8.277009 7.373239 31 C 11.796548 12.612706 12.630452 11.878276 11.054379 32 H 5.019123 5.267991 5.524103 5.423189 5.115726 33 H 4.320197 5.469373 6.374487 6.256836 5.257063 34 H 1.083483 2.129735 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946777 4.860831 4.851592 3.900915 2.689139 37 H 7.295592 8.490865 9.168660 8.799766 7.691596 38 H 9.014704 10.111244 10.590647 10.082436 9.026404 39 H 11.077621 12.066711 12.377306 11.780165 10.812053 40 H 9.915039 10.618375 10.442252 9.574053 8.829557 41 H 7.509167 8.299775 8.218573 7.358155 6.492679 42 H 4.064018 5.021642 5.107796 4.183482 2.928170 43 H 4.461471 5.698886 6.166573 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733103 3.021234 2.508955 1.401779 27 C 7.226254 5.990424 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219955 4.267149 2.795817 29 C 6.474757 5.550583 4.972095 3.758265 2.422573 30 C 5.108508 4.166019 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225770 32 H 6.611920 7.820585 9.862201 10.023056 11.367621 33 H 4.657973 5.281862 6.618373 7.223201 8.667966 34 H 3.876923 4.599339 6.246406 6.584652 7.954158 35 H 6.016423 7.075064 9.163577 8.899633 9.932497 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841378 3.490301 1.081580 2.238261 2.943197 38 H 6.212409 4.849462 2.716039 2.748065 2.167591 39 H 8.161781 6.879654 5.060369 4.654630 3.405784 40 H 6.955110 6.191892 5.917566 4.626287 3.406673 41 H 4.477462 3.776349 4.070387 2.669091 2.149524 42 H 2.698515 3.894951 6.102206 5.911069 7.105114 43 H 2.769086 3.485382 5.213495 5.386440 6.700226 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504134 13.754793 13.975424 12.974619 11.645451 33 H 9.518859 10.870242 11.429821 10.739388 9.370653 34 H 8.959026 10.240281 10.620576 9.795382 8.450052 35 H 11.177471 12.202451 12.116754 10.983407 9.839449 36 H 6.256681 7.328337 7.316422 6.222821 4.923661 37 H 2.888581 4.222472 5.271519 5.309541 4.319706 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146205 1.084129 42 H 8.309280 9.459280 9.569001 8.549028 7.262271 43 H 7.710071 8.960096 9.318255 8.507798 7.182844 31 32 33 34 35 31 C 0.000000 32 H 15.335384 0.000000 33 H 12.848270 4.165003 0.000000 34 H 12.007185 5.231218 3.863897 0.000000 35 H 13.322985 6.174350 7.359772 4.265506 0.000000 36 H 8.633611 6.800873 5.438370 4.512121 5.830695 37 H 6.603561 10.700534 7.227238 6.994588 10.089716 38 H 4.578617 12.503819 9.247951 8.872574 11.456016 39 H 2.673208 14.639018 11.586586 11.052259 13.168307 40 H 2.675694 13.317661 11.369120 10.312957 11.104179 41 H 4.596226 10.899106 8.944105 7.900993 8.981261 42 H 10.891991 4.586983 3.832677 4.533055 6.145955 43 H 10.692583 5.132248 2.762301 4.515803 7.249793 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613377 2.216642 0.000000 39 H 8.329885 4.664506 2.451474 0.000000 40 H 6.545367 6.334775 4.961249 4.306299 0.000000 41 H 4.113450 4.803562 4.303037 4.959897 2.478971 42 H 2.677661 7.076564 8.482632 10.392324 8.886134 43 H 3.315434 6.043030 7.672688 9.782133 9.039130 41 42 43 41 H 0.000000 42 H 6.522863 0.000000 43 H 6.670720 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149114 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4704637282 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000072 0.000041 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2881 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2908 231. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 0.000000027 0.000000055 2 9 -0.000001227 -0.000000314 0.000000592 3 9 -0.000000616 0.000000018 -0.000000244 4 8 -0.000000355 -0.000000006 -0.000000019 5 1 -0.000000328 -0.000000100 0.000000121 6 7 -0.000001098 0.000000030 -0.000000661 7 7 -0.000001023 0.000000056 -0.000000580 8 7 -0.000000781 0.000000106 -0.000000619 9 7 0.000000374 0.000000036 0.000000031 10 7 0.000001964 0.000000115 0.000000455 11 6 -0.000001265 -0.000000011 -0.000000652 12 6 -0.000000800 0.000000078 -0.000000566 13 6 -0.000000443 0.000000085 -0.000000550 14 6 -0.000000336 0.000000006 -0.000000218 15 6 -0.000000699 -0.000000168 0.000000010 16 6 -0.000000803 -0.000000162 0.000000260 17 6 -0.000001079 -0.000000299 0.000000390 18 6 -0.000001184 -0.000000230 0.000000328 19 6 -0.000001044 -0.000000080 0.000000098 20 6 -0.000000782 -0.000000125 -0.000000006 21 6 -0.000000122 0.000000048 -0.000000076 22 6 0.000000183 -0.000000014 0.000000038 23 6 0.000000703 0.000000047 0.000000133 24 6 0.000000747 0.000000041 0.000000101 25 6 0.000000963 0.000000061 0.000000204 26 6 0.000001242 0.000000077 0.000000323 27 6 0.000001515 0.000000059 0.000000321 28 6 0.000001477 0.000000099 0.000000374 29 6 0.000001207 0.000000073 0.000000250 30 6 0.000000937 0.000000110 0.000000224 31 6 0.000001737 0.000000113 0.000000426 32 1 -0.000001489 0.000000019 -0.000000735 33 1 -0.000000612 0.000000060 -0.000000543 34 1 -0.000000769 -0.000000165 0.000000250 35 1 -0.000001353 -0.000000303 0.000000503 36 1 -0.000000153 0.000000004 -0.000000126 37 1 0.000000865 0.000000066 0.000000200 38 1 0.000001280 0.000000091 0.000000290 39 1 0.000001743 0.000000109 0.000000392 40 1 0.000001166 0.000000080 0.000000273 41 1 0.000000707 0.000000040 0.000000173 42 1 -0.000000516 0.000000082 -0.000000592 43 1 -0.000000272 0.000000140 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000027 Search for a local minimum. Step number 76 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 76 DE= 1.82D-11 DEPred=-7.12D-12 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00320 0.00419 0.00592 0.00843 Eigenvalues --- 0.01189 0.01511 0.01543 0.01696 0.01786 Eigenvalues --- 0.01824 0.01862 0.01921 0.02037 0.02064 Eigenvalues --- 0.02074 0.02088 0.02128 0.02133 0.02169 Eigenvalues --- 0.02174 0.02182 0.02201 0.02210 0.02233 Eigenvalues --- 0.02323 0.02387 0.02445 0.02468 0.02513 Eigenvalues --- 0.02532 0.03942 0.04665 0.04764 0.05469 Eigenvalues --- 0.05683 0.06287 0.06579 0.07245 0.07384 Eigenvalues --- 0.07641 0.08381 0.09411 0.11952 0.12604 Eigenvalues --- 0.14986 0.15731 0.15852 0.15896 0.15974 Eigenvalues --- 0.15990 0.16005 0.16007 0.16042 0.16094 Eigenvalues --- 0.16225 0.16531 0.18784 0.20825 0.22032 Eigenvalues --- 0.22661 0.22929 0.23087 0.23604 0.23772 Eigenvalues --- 0.23914 0.24296 0.24423 0.24767 0.24972 Eigenvalues --- 0.25064 0.25164 0.25523 0.25813 0.26190 Eigenvalues --- 0.27395 0.28676 0.31752 0.33418 0.34301 Eigenvalues --- 0.34393 0.34702 0.34976 0.35219 0.35324 Eigenvalues --- 0.35356 0.35384 0.35446 0.35564 0.35785 Eigenvalues --- 0.35860 0.35966 0.36406 0.36853 0.39842 Eigenvalues --- 0.40294 0.40825 0.41355 0.41818 0.42406 Eigenvalues --- 0.43036 0.43704 0.44603 0.45539 0.45680 Eigenvalues --- 0.46397 0.46508 0.46731 0.46954 0.48831 Eigenvalues --- 0.49297 0.50164 0.51484 0.51807 0.52190 Eigenvalues --- 0.53369 0.54303 0.54544 0.55785 0.56976 Eigenvalues --- 0.59787 0.66501 1.26426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.74501207D-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: 0.30148 0.69852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003491 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 3.35107 -0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 -0.00000 0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 -0.00000 -0.00000 2.61933 R39 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 -0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 -0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 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0.00000 0.00000 3.13618 D77 -3.12857 0.00000 -0.00001 -0.00000 -0.00001 -3.12858 D78 0.00264 -0.00000 -0.00000 0.00000 -0.00000 0.00263 D79 -3.08232 -0.00000 -0.00005 0.00000 -0.00005 -3.08238 D80 0.05939 -0.00000 -0.00005 -0.00000 -0.00005 0.05934 D81 0.07021 -0.00000 -0.00005 -0.00000 -0.00005 0.07015 D82 -3.07126 -0.00000 -0.00005 -0.00000 -0.00005 -3.07131 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00001 0.00000 -0.00001 -3.13390 D87 3.13921 -0.00000 -0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 -0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 0.00000 -0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.692978D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190071 5.349958 7.722738 2 9 0 -0.346554 7.424132 1.450530 3 9 0 2.945771 10.164500 4.810112 4 8 0 2.716796 5.927496 5.037832 5 1 0 1.769443 5.740045 4.989394 6 7 0 5.184293 6.078378 1.635300 7 7 0 4.918873 8.143401 2.522922 8 7 0 4.749764 7.192663 3.469669 9 7 0 1.877528 7.722022 8.748460 10 7 0 -0.094207 9.155842 15.951775 11 6 0 5.177055 7.424497 1.445426 12 6 0 4.907397 5.971738 2.921936 13 6 0 4.409608 7.546441 4.825098 14 6 0 2.907857 7.320052 5.132564 15 6 0 2.009284 8.103233 4.116307 16 6 0 1.192928 7.401874 3.223021 17 6 0 0.433636 8.113249 2.305079 18 6 0 0.410133 9.510214 2.292648 19 6 0 1.248934 10.190775 3.153987 20 6 0 2.043158 9.495838 4.024218 21 6 0 2.555592 7.840713 6.469945 22 6 0 2.199199 7.118596 7.594461 23 6 0 1.758206 5.498296 9.347336 24 6 0 1.637111 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073660 26 6 0 1.078319 6.427244 12.140662 27 6 0 0.727833 6.896011 13.397110 28 6 0 0.562313 8.272383 13.604358 29 6 0 0.751929 9.170813 12.544488 30 6 0 1.101789 8.691516 11.292746 31 6 0 0.200323 8.759813 14.899018 32 1 0 5.373561 7.889657 0.488797 33 1 0 4.812866 5.059324 3.492477 34 1 0 1.173327 6.319315 3.182817 35 1 0 -0.308271 10.011712 1.644766 36 1 0 2.567362 8.918200 6.597739 37 1 0 1.603937 4.615616 9.953052 38 1 0 1.206850 5.359116 12.003179 39 1 0 0.583172 6.203139 14.218663 40 1 0 0.623782 10.235379 12.707505 41 1 0 1.249774 9.378441 10.467174 42 1 0 4.665282 8.594501 4.965620 43 1 0 4.990882 6.931022 5.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076529 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453892 4.581669 0.966934 0.000000 6 N 6.822965 5.695214 5.637979 4.205773 4.798501 7 N 6.502905 5.421448 3.634448 4.010505 4.666746 8 N 5.294920 5.486616 3.725989 2.862297 3.647188 9 N 2.603167 7.635121 4.755779 4.206359 4.250940 10 N 9.349852 14.606458 11.592908 11.723400 11.632482 11 C 7.254683 5.523611 4.879278 4.604266 5.197010 12 C 5.551412 5.646104 4.999244 3.045933 3.764947 13 C 4.259953 5.832987 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530703 16 C 5.045008 2.347813 3.636403 2.790968 2.492813 17 C 6.330234 1.346786 4.098005 4.178310 3.823876 18 C 7.068365 2.373495 3.632516 5.068786 4.830563 19 C 6.722554 3.619621 2.371223 4.886618 4.842380 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687538 22 C 1.773307 6.657484 4.193746 2.867573 2.978500 23 C 1.687552 8.396333 6.615903 4.435643 4.364656 24 C 2.561937 8.533856 6.079128 4.901184 4.869138 25 C 3.993163 9.758245 7.082280 6.360725 6.305103 26 C 4.681302 10.830649 8.437501 7.306473 7.217376 27 C 6.060274 12.006415 9.451921 8.647052 8.550490 28 C 6.766360 12.217247 9.305899 9.139237 9.060215 29 C 6.317947 11.284213 8.100675 8.410094 8.359721 30 C 5.009524 10.028618 6.898876 7.026521 6.992080 31 C 8.190556 13.525715 10.549723 10.563979 10.477680 32 H 8.301480 5.819052 5.453699 5.621583 6.153525 33 H 4.985843 6.031706 5.593302 2.745060 3.459272 34 H 4.752294 2.555676 4.535978 2.444769 1.988625 35 H 8.057010 2.595143 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211802 3.376381 3.650221 37 H 2.420148 9.164337 7.683780 5.207579 5.092115 38 H 4.391923 10.864426 8.823592 7.149759 7.046616 39 H 6.745894 12.860033 10.478316 9.429527 9.316710 40 H 7.153217 11.643202 8.231979 9.042259 9.004987 41 H 4.964349 9.363090 5.957906 6.598403 6.596518 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900412 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565821 14.369764 13.532224 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531191 12 C 1.320407 2.208045 1.347412 6.796469 14.315420 13 C 3.595853 2.432227 1.441545 4.672797 12.111047 14 C 4.353707 3.395928 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649680 12.066936 16 C 4.494830 3.862988 3.571511 5.576885 12.913338 17 C 5.211338 4.490626 4.564287 6.614759 13.696639 18 C 5.916266 4.716984 5.058539 6.857725 13.673028 19 C 5.891118 4.249522 4.619972 6.147194 12.909628 20 C 5.220411 3.514643 3.596923 5.048992 12.122316 21 C 5.778380 4.610392 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902515 23 C 8.458726 7.972391 6.809351 2.306046 7.773525 24 C 8.870983 8.025436 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364089 2.437734 5.388475 26 C 11.284651 10.497427 9.447300 3.717824 4.831630 27 C 12.604313 11.720442 10.715316 4.859427 3.508404 28 C 13.016708 11.907749 11.018732 5.060873 2.592660 29 C 12.174538 10.901871 10.111780 4.216135 3.510808 30 C 10.805627 9.580207 8.760982 2.831091 4.832448 31 C 14.420688 13.259428 12.400943 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450027 33 H 2.150705 3.234626 2.134394 6.582669 14.003390 34 H 4.305892 4.218041 3.692685 5.782722 13.141492 35 H 6.755699 5.620035 6.071329 7.777074 14.334184 36 H 6.287982 4.768024 4.186308 2.555839 9.728227 37 H 9.172983 8.867971 7.653212 3.343001 7.712458 38 H 11.127906 10.554934 9.419922 4.077540 5.630212 39 H 13.398765 12.623521 11.570675 5.822842 3.490125 40 H 12.675671 11.249441 10.565011 4.854161 3.493736 41 H 10.216303 8.837350 8.123584 2.468152 5.651255 42 H 4.206100 2.496913 2.051867 4.779401 11.985968 43 H 3.978142 3.230267 2.077207 4.557007 11.819884 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991645 3.596468 2.567885 1.398679 17 C 4.869642 4.998112 4.741320 3.840001 2.400691 18 C 5.271769 5.756926 5.124988 4.370419 2.804035 19 C 5.099178 5.589139 4.446906 3.861068 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838993 5.521060 3.569079 2.569769 3.619824 23 C 8.822639 7.171284 5.628096 4.733370 5.849136 24 C 9.028175 7.603021 5.678257 4.793892 5.765769 25 C 10.392043 9.027905 6.997613 6.163234 7.040833 26 C 11.497052 9.992709 8.115883 7.297790 8.250206 27 C 12.763918 11.316020 9.351893 8.557746 9.446311 28 C 13.032819 11.759544 9.612704 8.841934 9.599242 29 C 12.075617 10.958809 8.695181 7.937881 8.588067 30 C 10.732326 9.589072 7.354137 6.564346 7.257472 31 C 14.406598 13.167399 10.985182 10.236566 10.953095 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185046 34 H 4.502199 3.759275 3.830984 2.794921 2.180044 35 H 6.068132 6.719803 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670792 37 H 9.645553 7.885970 6.538918 5.679022 6.811415 38 H 11.467104 9.825392 8.158854 7.344661 8.389090 39 H 13.629052 12.098286 10.231576 9.445043 10.377945 40 H 12.468672 11.501537 9.148508 8.431836 8.959595 41 H 10.031618 9.050660 6.721145 5.953508 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682209 4.983978 4.269159 2.997267 22 C 4.494698 5.664283 6.085213 5.482617 4.292116 23 C 6.438197 7.627965 8.226871 7.786930 6.663116 24 C 6.546296 7.628633 7.996236 7.389761 6.305840 25 C 7.851465 8.844173 9.091501 8.425201 7.419272 26 C 8.971474 9.999845 10.340916 9.744413 8.730627 27 C 10.197269 11.162498 11.412452 10.772584 9.815308 28 C 10.436840 11.301132 11.380254 10.647156 9.770815 29 C 9.498072 10.298798 10.263149 9.458797 8.623683 30 C 8.172634 9.031001 9.063687 8.277006 7.373236 31 C 11.796532 12.612683 12.630427 11.878257 11.054368 32 H 5.019125 5.267992 5.524102 5.423185 5.115721 33 H 4.320196 5.469372 6.374485 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851590 3.900914 2.689139 37 H 7.295580 8.490850 9.168645 8.799757 7.691590 38 H 9.014667 10.111194 10.590599 10.082405 9.026389 39 H 11.077586 12.066663 12.377258 11.780133 10.812037 40 H 9.915045 10.618383 10.442258 9.574054 8.829554 41 H 7.509181 8.299794 8.218591 7.358164 6.492682 42 H 4.064020 5.021645 5.107798 4.183484 2.928171 43 H 4.461471 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406353 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657974 5.281868 6.618385 7.223212 8.667977 34 H 3.876921 4.599333 6.246394 6.584640 7.954145 35 H 6.016419 7.075055 9.163560 8.899614 9.932474 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894954 6.102213 5.911076 7.105121 43 H 2.769089 3.485390 5.213509 5.386454 6.700241 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504147 13.754805 13.975426 12.974610 11.645442 33 H 9.518884 10.870265 11.429833 10.739388 9.370651 34 H 8.958998 10.240255 10.620562 9.795381 8.450053 35 H 11.177427 12.202405 12.116725 10.983400 9.839446 36 H 6.256684 7.328339 7.316421 6.222815 4.923655 37 H 2.888582 4.222474 5.271523 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309304 9.459302 9.569008 8.549017 7.262259 43 H 7.710106 8.960129 9.318270 8.507793 7.182836 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848282 4.165003 0.000000 34 H 12.007170 5.231222 3.863898 0.000000 35 H 13.322955 6.174351 7.359771 4.265506 0.000000 36 H 8.633608 6.800869 5.438370 4.512120 5.830693 37 H 6.603566 10.700539 7.227250 6.994576 10.089699 38 H 4.578616 12.503844 9.247988 8.872535 11.455958 39 H 2.673208 14.639036 11.586617 11.052225 13.168249 40 H 2.675694 13.317644 11.369113 10.312965 11.104186 41 H 4.596226 10.899087 8.944093 7.901009 8.981281 42 H 10.891996 4.586983 3.832677 4.533058 6.145958 43 H 10.692598 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677660 7.076570 8.482671 10.392355 8.886112 43 H 3.315434 6.043043 7.672743 9.782177 9.039112 41 42 43 41 H 0.000000 42 H 6.522833 0.000000 43 H 6.670691 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707333619 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000049 -0.000028 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2367 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2456 2233. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 0.000000027 0.000000075 2 9 -0.000001233 -0.000000320 0.000000574 3 9 -0.000000624 0.000000002 -0.000000240 4 8 -0.000000326 -0.000000009 -0.000000071 5 1 -0.000000322 -0.000000085 0.000000143 6 7 -0.000001104 0.000000030 -0.000000657 7 7 -0.000001033 0.000000035 -0.000000621 8 7 -0.000000762 0.000000070 -0.000000599 9 7 0.000000401 0.000000019 0.000000067 10 7 0.000001965 0.000000113 0.000000452 11 6 -0.000001239 0.000000041 -0.000000681 12 6 -0.000000806 0.000000072 -0.000000547 13 6 -0.000000466 0.000000078 -0.000000515 14 6 -0.000000383 -0.000000004 -0.000000167 15 6 -0.000000666 -0.000000124 0.000000023 16 6 -0.000000824 -0.000000156 0.000000229 17 6 -0.000001082 -0.000000255 0.000000393 18 6 -0.000001189 -0.000000282 0.000000327 19 6 -0.000001026 -0.000000078 0.000000122 20 6 -0.000000779 -0.000000142 -0.000000024 21 6 -0.000000119 0.000000006 -0.000000089 22 6 0.000000193 0.000000023 0.000000018 23 6 0.000000689 0.000000052 0.000000137 24 6 0.000000703 0.000000063 0.000000120 25 6 0.000000969 0.000000061 0.000000211 26 6 0.000001272 0.000000085 0.000000268 27 6 0.000001534 0.000000053 0.000000333 28 6 0.000001488 0.000000081 0.000000321 29 6 0.000001186 0.000000100 0.000000235 30 6 0.000000928 0.000000052 0.000000194 31 6 0.000001718 0.000000145 0.000000506 32 1 -0.000001482 0.000000018 -0.000000745 33 1 -0.000000617 0.000000065 -0.000000533 34 1 -0.000000769 -0.000000170 0.000000265 35 1 -0.000001355 -0.000000306 0.000000493 36 1 -0.000000156 0.000000014 -0.000000132 37 1 0.000000881 0.000000061 0.000000208 38 1 0.000001300 0.000000093 0.000000285 39 1 0.000001751 0.000000110 0.000000409 40 1 0.000001150 0.000000080 0.000000279 41 1 0.000000695 0.000000043 0.000000162 42 1 -0.000000507 0.000000098 -0.000000599 43 1 -0.000000275 0.000000142 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000622 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 0.000000012 Search for a local minimum. Step number 77 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 77 DE= -3.77D-11 DEPred=-1.69D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00319 0.00420 0.00576 0.00836 Eigenvalues --- 0.01192 0.01509 0.01542 0.01692 0.01787 Eigenvalues --- 0.01823 0.01892 0.01919 0.02038 0.02064 Eigenvalues --- 0.02075 0.02085 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02243 Eigenvalues --- 0.02321 0.02387 0.02441 0.02467 0.02513 Eigenvalues --- 0.02535 0.03949 0.04658 0.04763 0.05473 Eigenvalues --- 0.05685 0.06311 0.06576 0.07232 0.07373 Eigenvalues --- 0.07640 0.08380 0.09401 0.11833 0.12609 Eigenvalues --- 0.14983 0.15728 0.15843 0.15892 0.15977 Eigenvalues --- 0.15990 0.16005 0.16007 0.16040 0.16087 Eigenvalues --- 0.16236 0.16562 0.18767 0.20926 0.22032 Eigenvalues --- 0.22657 0.22933 0.23089 0.23588 0.23765 Eigenvalues --- 0.23909 0.24266 0.24421 0.24747 0.24978 Eigenvalues --- 0.25067 0.25155 0.25531 0.25813 0.26167 Eigenvalues --- 0.27382 0.28668 0.31761 0.33403 0.34302 Eigenvalues --- 0.34394 0.34704 0.34976 0.35219 0.35326 Eigenvalues --- 0.35357 0.35386 0.35446 0.35565 0.35781 Eigenvalues --- 0.35855 0.35964 0.36399 0.36861 0.39853 Eigenvalues --- 0.40310 0.40859 0.41513 0.41877 0.42411 Eigenvalues --- 0.42915 0.43627 0.44586 0.45530 0.45652 Eigenvalues --- 0.46429 0.46505 0.46721 0.46940 0.48829 Eigenvalues --- 0.49317 0.50232 0.51501 0.51879 0.52211 Eigenvalues --- 0.53388 0.54280 0.54594 0.55777 0.56960 Eigenvalues --- 0.59803 0.66521 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.09912272D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93068 0.06932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 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 3.35106 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 0.00000 0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 -0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 -0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 -0.00000 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0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 0.00000 2.06910 A61 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 -0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 -0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 -0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 -0.00000 0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 -0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 -0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 -0.00000 0.00000 0.00000 3.08229 D3 0.00070 0.00000 -0.00000 -0.00000 -0.00000 0.00070 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-0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.282326D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190072 5.349958 7.722738 2 9 0 -0.346559 7.424134 1.450537 3 9 0 2.945777 10.164499 4.810111 4 8 0 2.716798 5.927495 5.037832 5 1 0 1.769445 5.740045 4.989395 6 7 0 5.184290 6.078378 1.635297 7 7 0 4.918873 8.143400 2.522919 8 7 0 4.749765 7.192662 3.469667 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094213 9.155842 15.951772 11 6 0 5.177053 7.424497 1.445423 12 6 0 4.907397 5.971737 2.921933 13 6 0 4.409611 7.546440 4.825096 14 6 0 2.907861 7.320051 5.132565 15 6 0 2.009286 8.103232 4.116309 16 6 0 1.192927 7.401874 3.223025 17 6 0 0.433633 8.113250 2.305085 18 6 0 0.410132 9.510215 2.292654 19 6 0 1.248935 10.190776 3.153991 20 6 0 2.043161 9.495837 4.024220 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199202 7.118596 7.594461 23 6 0 1.758206 5.498296 9.347335 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078321 6.427245 12.140661 27 6 0 0.727834 6.896012 13.397109 28 6 0 0.562310 8.272383 13.604356 29 6 0 0.751924 9.170813 12.544485 30 6 0 1.101786 8.691516 11.292744 31 6 0 0.200318 8.759814 14.899016 32 1 0 5.373557 7.889657 0.488794 33 1 0 4.812867 5.059323 3.492473 34 1 0 1.173325 6.319315 3.182821 35 1 0 -0.308274 10.011714 1.644774 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603934 4.615616 9.953052 38 1 0 1.206855 5.359117 12.003180 39 1 0 0.583174 6.203140 14.218663 40 1 0 0.623774 10.235379 12.707502 41 1 0 1.249769 9.378441 10.467171 42 1 0 4.665286 8.594499 4.965619 43 1 0 4.990886 6.931019 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076524 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822967 5.695216 5.637977 4.205774 4.798501 7 N 6.502906 5.421449 3.634446 4.010505 4.666745 8 N 5.294922 5.486618 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606447 11.592909 11.723399 11.632481 11 C 7.254684 5.523614 4.879275 4.604266 5.197009 12 C 5.551414 5.646106 4.999243 3.045934 3.764947 13 C 4.259954 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657481 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615903 4.435643 4.364655 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758237 7.082281 6.360725 6.305102 26 C 4.681302 10.830643 8.437501 7.306472 7.217376 27 C 6.060273 12.006407 9.451921 8.647052 8.550490 28 C 6.766359 12.217237 9.305899 9.139237 9.060214 29 C 6.317947 11.284203 8.100675 8.410094 8.359720 30 C 5.009524 10.028608 6.898877 7.026521 6.992078 31 C 8.190556 13.525705 10.549724 10.563979 10.477679 32 H 8.301481 5.819054 5.453696 5.621583 6.153524 33 H 4.985846 6.031708 5.593301 2.745061 3.459273 34 H 4.752291 2.555676 4.535978 2.444770 1.988623 35 H 8.057006 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164330 7.683780 5.207579 5.092114 38 H 4.391922 10.864421 8.823592 7.149758 7.046616 39 H 6.745894 12.860026 10.478316 9.429527 9.316710 40 H 7.153216 11.643191 8.231980 9.042259 9.004986 41 H 4.964349 9.363080 5.957907 6.598403 6.596516 42 H 4.924981 6.232507 2.333623 3.303745 4.066248 43 H 3.900415 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369765 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315424 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649678 12.066933 16 C 4.494831 3.862989 3.571512 5.576882 12.913332 17 C 5.211340 4.490627 4.564288 6.614755 13.696631 18 C 5.916267 4.716985 5.058540 6.857720 13.673019 19 C 5.891118 4.249522 4.619972 6.147191 12.909622 20 C 5.220410 3.514642 3.596922 5.048990 12.122313 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850235 1.341384 8.902516 23 C 8.458729 7.972392 6.809353 2.306046 7.773525 24 C 8.870985 8.025436 7.000421 1.339857 6.859777 25 C 10.293289 9.334204 8.364091 2.437734 5.388475 26 C 11.284652 10.497428 9.447302 3.717824 4.831630 27 C 12.604315 11.720443 10.715318 4.859427 3.508404 28 C 13.016710 11.907750 11.018734 5.060873 2.592660 29 C 12.174540 10.901872 10.111782 4.216135 3.510809 30 C 10.805629 9.580209 8.760985 2.831091 4.832448 31 C 14.420691 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582671 14.003394 34 H 4.305894 4.218043 3.692687 5.782718 13.141486 35 H 6.755700 5.620035 6.071330 7.777068 14.334174 36 H 6.287981 4.768023 4.186308 2.555839 9.728228 37 H 9.172986 8.867973 7.653215 3.343001 7.712458 38 H 11.127907 10.554934 9.419922 4.077540 5.630212 39 H 13.398766 12.623522 11.570676 5.822841 3.490125 40 H 12.675673 11.249443 10.565014 4.854161 3.493737 41 H 10.216305 8.837352 8.123587 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985971 43 H 3.978142 3.230267 2.077207 4.557010 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991646 3.596469 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619823 23 C 8.822640 7.171287 5.628098 4.733370 5.849134 24 C 9.028175 7.603023 5.678259 4.793892 5.765767 25 C 10.392044 9.027907 6.997615 6.163234 7.040830 26 C 11.497053 9.992711 8.115885 7.297790 8.250204 27 C 12.763919 11.316022 9.351895 8.557746 9.446309 28 C 13.032821 11.759546 9.612706 8.841934 9.599239 29 C 12.075618 10.958812 8.695184 7.937881 8.588064 30 C 10.732328 9.589075 7.354140 6.564346 7.257469 31 C 14.406599 13.167402 10.985185 10.236566 10.953092 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885973 6.538920 5.679022 6.811412 38 H 11.467104 9.825394 8.158854 7.344660 8.389088 39 H 13.629053 12.098288 10.231577 9.445043 10.377943 40 H 12.468673 11.501541 9.148512 8.431837 8.959592 41 H 10.031619 9.050663 6.721149 5.953509 6.521999 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494695 5.664280 6.085209 5.482615 4.292115 23 C 6.438193 7.627959 8.226866 7.786927 6.663115 24 C 6.546292 7.628627 7.996231 7.389757 6.305838 25 C 7.851460 8.844167 9.091495 8.425196 7.419270 26 C 8.971470 9.999840 10.340911 9.744410 8.730624 27 C 10.197264 11.162492 11.412446 10.772580 9.815306 28 C 10.436834 11.301124 11.380246 10.647151 9.770813 29 C 9.498066 10.298789 10.263141 9.458791 8.623680 30 C 8.172628 9.030993 9.063679 8.277000 7.373233 31 C 11.796526 12.612675 12.630419 11.878252 11.054365 32 H 5.019125 5.267993 5.524102 5.423184 5.115720 33 H 4.320198 5.469373 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295575 8.490844 9.168640 8.799753 7.691588 38 H 9.014664 10.111190 10.590595 10.082402 9.026387 39 H 11.077582 12.066657 12.377253 11.780129 10.812035 40 H 9.915038 10.618374 10.442249 9.574048 8.829551 41 H 7.509174 8.299785 8.218582 7.358158 6.492679 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281870 6.618388 7.223215 8.667980 34 H 3.876920 4.599330 6.246390 6.584636 7.954140 35 H 6.016418 7.075051 9.163555 8.899608 9.932467 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955105 6.191890 5.917568 4.626287 3.406673 41 H 4.477456 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102215 5.911078 7.105123 43 H 2.769089 3.485392 5.213513 5.386458 6.700245 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504148 13.754805 13.975427 12.974611 11.645443 33 H 9.518887 10.870268 11.429837 10.739392 9.370655 34 H 8.958994 10.240250 10.620556 9.795375 8.450047 35 H 11.177420 12.202398 12.116716 10.983390 9.839437 36 H 6.256684 7.328339 7.316421 6.222816 4.923655 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309305 9.459303 9.569010 8.549021 7.262263 43 H 7.710110 8.960133 9.318274 8.507799 7.182841 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848286 4.165003 0.000000 34 H 12.007164 5.231224 3.863901 0.000000 35 H 13.322945 6.174351 7.359772 4.265505 0.000000 36 H 8.633609 6.800868 5.438370 4.512120 5.830692 37 H 6.603565 10.700541 7.227254 6.994572 10.089692 38 H 4.578616 12.503844 9.247990 8.872532 11.455953 39 H 2.673208 14.639037 11.586620 11.052220 13.168242 40 H 2.675695 13.317645 11.369117 10.312958 11.104175 41 H 4.596226 10.899088 8.944096 7.901003 8.981271 42 H 10.891999 4.586983 3.832677 4.533059 6.145959 43 H 10.692603 5.132248 2.762300 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113440 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076572 8.482671 10.392356 8.886116 43 H 3.315435 6.043047 7.672744 9.782180 9.039118 41 42 43 41 H 0.000000 42 H 6.522837 0.000000 43 H 6.670698 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708349094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000002 0.000001 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2516. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1785 1278. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2516. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3086 2936. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 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 0.000000329 0.000000031 0.000000059 2 9 -0.000001238 -0.000000322 0.000000573 3 9 -0.000000667 -0.000000026 -0.000000272 4 8 -0.000000317 -0.000000037 -0.000000084 5 1 -0.000000311 -0.000000074 0.000000144 6 7 -0.000001105 0.000000043 -0.000000637 7 7 -0.000001039 0.000000054 -0.000000660 8 7 -0.000000743 0.000000060 -0.000000565 9 7 0.000000421 0.000000033 0.000000063 10 7 0.000001959 0.000000123 0.000000475 11 6 -0.000001229 0.000000031 -0.000000685 12 6 -0.000000816 0.000000043 -0.000000590 13 6 -0.000000473 0.000000083 -0.000000504 14 6 -0.000000409 0.000000005 -0.000000145 15 6 -0.000000667 -0.000000071 0.000000021 16 6 -0.000000828 -0.000000172 0.000000230 17 6 -0.000001085 -0.000000242 0.000000366 18 6 -0.000001180 -0.000000252 0.000000337 19 6 -0.000001006 -0.000000172 0.000000153 20 6 -0.000000757 -0.000000077 -0.000000015 21 6 -0.000000118 0.000000015 -0.000000089 22 6 0.000000184 0.000000029 -0.000000030 23 6 0.000000688 0.000000041 0.000000160 24 6 0.000000673 0.000000053 0.000000158 25 6 0.000000964 0.000000063 0.000000215 26 6 0.000001264 0.000000091 0.000000278 27 6 0.000001517 0.000000112 0.000000351 28 6 0.000001481 0.000000101 0.000000348 29 6 0.000001183 0.000000065 0.000000289 30 6 0.000000929 0.000000055 0.000000219 31 6 0.000001755 0.000000095 0.000000382 32 1 -0.000001480 0.000000016 -0.000000738 33 1 -0.000000616 0.000000073 -0.000000530 34 1 -0.000000768 -0.000000175 0.000000259 35 1 -0.000001354 -0.000000309 0.000000489 36 1 -0.000000153 0.000000009 -0.000000129 37 1 0.000000887 0.000000048 0.000000220 38 1 0.000001301 0.000000086 0.000000283 39 1 0.000001751 0.000000114 0.000000399 40 1 0.000001156 0.000000067 0.000000274 41 1 0.000000700 0.000000048 0.000000154 42 1 -0.000000507 0.000000105 -0.000000601 43 1 -0.000000277 0.000000140 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000007 Search for a local minimum. Step number 78 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 78 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00310 0.00419 0.00576 0.00839 Eigenvalues --- 0.01190 0.01511 0.01543 0.01695 0.01786 Eigenvalues --- 0.01823 0.01890 0.01914 0.02035 0.02064 Eigenvalues --- 0.02075 0.02091 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02181 0.02202 0.02210 0.02231 Eigenvalues --- 0.02321 0.02388 0.02442 0.02469 0.02514 Eigenvalues --- 0.02534 0.03945 0.04662 0.04765 0.05475 Eigenvalues --- 0.05698 0.06276 0.06580 0.07224 0.07379 Eigenvalues --- 0.07640 0.08382 0.09413 0.11940 0.12623 Eigenvalues --- 0.15020 0.15735 0.15858 0.15894 0.15976 Eigenvalues --- 0.15990 0.16005 0.16007 0.16043 0.16092 Eigenvalues --- 0.16236 0.16540 0.18805 0.20814 0.22033 Eigenvalues --- 0.22659 0.22946 0.23093 0.23605 0.23774 Eigenvalues --- 0.23913 0.24293 0.24426 0.24770 0.24974 Eigenvalues --- 0.25062 0.25160 0.25530 0.25814 0.26201 Eigenvalues --- 0.27398 0.28679 0.31767 0.33421 0.34307 Eigenvalues --- 0.34397 0.34709 0.34976 0.35220 0.35325 Eigenvalues --- 0.35357 0.35386 0.35446 0.35566 0.35789 Eigenvalues --- 0.35859 0.35966 0.36425 0.36873 0.39841 Eigenvalues --- 0.40338 0.40867 0.41364 0.41838 0.42404 Eigenvalues --- 0.42985 0.43706 0.44605 0.45537 0.45680 Eigenvalues --- 0.46384 0.46507 0.46735 0.46953 0.48866 Eigenvalues --- 0.49296 0.50187 0.51502 0.51840 0.52189 Eigenvalues --- 0.53408 0.54291 0.54569 0.55786 0.57002 Eigenvalues --- 0.59809 0.66557 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.95355506D-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= 4.98053206D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 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 3.35106 0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 -0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 -0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 -0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 -0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 -0.00000 0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 0.00000 0.00000 0.00000 0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 0.00000 0.00000 0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 0.00000 0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 0.00000 0.00000 -1.31957 D24 2.84724 0.00000 0.00000 0.00000 0.00000 2.84724 D25 0.77051 0.00000 0.00000 0.00000 0.00000 0.77052 D26 0.01015 -0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99766 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 -0.00000 0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 -0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 -0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08237 -0.00000 0.00000 -0.00003 -0.00003 -3.08240 D80 0.05935 -0.00000 0.00000 -0.00003 -0.00003 0.05932 D81 0.07016 -0.00000 0.00000 -0.00003 -0.00003 0.07013 D82 -3.07131 -0.00000 0.00000 -0.00003 -0.00003 -3.07134 D83 -3.13894 -0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.325597D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190079 5.349958 7.722739 2 9 0 -0.346558 7.424121 1.450536 3 9 0 2.945766 10.164501 4.810111 4 8 0 2.716803 5.927496 5.037833 5 1 0 1.769451 5.740042 4.989396 6 7 0 5.184293 6.078385 1.635297 7 7 0 4.918871 8.143407 2.522919 8 7 0 4.749765 7.192669 3.469667 9 7 0 1.877531 7.722022 8.748461 10 7 0 -0.094212 9.155844 15.951772 11 6 0 5.177052 7.424504 1.445423 12 6 0 4.907400 5.971744 2.921933 13 6 0 4.409610 7.546446 4.825096 14 6 0 2.907861 7.320052 5.132565 15 6 0 2.009284 8.103230 4.116309 16 6 0 1.192927 7.401868 3.223025 17 6 0 0.433632 8.113240 2.305084 18 6 0 0.410126 9.510206 2.292651 19 6 0 1.248926 10.190769 3.153989 20 6 0 2.043153 9.495835 4.024219 21 6 0 2.555595 7.840712 6.469945 22 6 0 2.199204 7.118595 7.594461 23 6 0 1.758212 5.498296 9.347337 24 6 0 1.637114 6.842512 9.730234 25 6 0 1.268095 7.316332 11.073660 26 6 0 1.078293 6.427243 12.140656 27 6 0 0.727806 6.896010 13.397103 28 6 0 0.562311 8.272384 13.604357 29 6 0 0.751953 9.170816 12.544492 30 6 0 1.101814 8.691518 11.292751 31 6 0 0.200319 8.759815 14.899016 32 1 0 5.373556 7.889665 0.488794 33 1 0 4.812872 5.059330 3.492473 34 1 0 1.173330 6.319309 3.182821 35 1 0 -0.308282 10.011701 1.644770 36 1 0 2.567364 8.918200 6.597740 37 1 0 1.603946 4.615615 9.953054 38 1 0 1.206803 5.359112 12.003169 39 1 0 0.583124 6.203137 14.218652 40 1 0 0.623825 10.235383 12.707514 41 1 0 1.249818 9.378444 10.467183 42 1 0 4.665281 8.594507 4.965618 43 1 0 4.990888 6.931028 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076525 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822967 5.695213 5.637977 4.205773 4.798500 7 N 6.502906 5.421449 3.634447 4.010506 4.666746 8 N 5.294922 5.486617 3.725988 2.862297 3.647187 9 N 2.603167 7.635117 4.755779 4.206359 4.250940 10 N 9.349852 14.606450 11.592906 11.723400 11.632482 11 C 7.254685 5.523612 4.879277 4.604267 5.197009 12 C 5.551414 5.646103 4.999243 3.045933 3.764946 13 C 4.259955 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823874 18 C 7.068363 2.373495 3.632516 5.068787 4.830562 19 C 6.722552 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687539 22 C 1.773307 6.657482 4.193746 2.867573 2.978500 23 C 1.687552 8.396328 6.615903 4.435643 4.364656 24 C 2.561937 8.533851 6.079128 4.901184 4.869137 25 C 3.993163 9.758239 7.082280 6.360725 6.305102 26 C 4.681303 10.830633 8.437502 7.306473 7.217372 27 C 6.060274 12.006399 9.451921 8.647052 8.550487 28 C 6.766360 12.217240 9.305897 9.139237 9.060215 29 C 6.317948 11.284216 8.100672 8.410094 8.359724 30 C 5.009524 10.028622 6.898874 7.026521 6.992084 31 C 8.190557 13.525707 10.549722 10.563979 10.477680 32 H 8.301482 5.819053 5.453698 5.621584 6.153525 33 H 4.985845 6.031704 5.593301 2.745060 3.459271 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057008 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650222 37 H 2.420148 9.164332 7.683780 5.207579 5.092114 38 H 4.391923 10.864402 8.823595 7.149759 7.046608 39 H 6.745895 12.860011 10.478317 9.429527 9.316705 40 H 7.153217 11.643212 8.231975 9.042259 9.004993 41 H 4.964349 9.363104 5.957902 6.598403 6.596525 42 H 4.924982 6.232506 2.333623 3.303745 4.066247 43 H 3.900415 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369764 13.532225 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531192 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111049 14 C 4.353707 3.395928 2.484767 3.781251 11.377074 15 C 4.509557 3.317560 2.959308 4.649678 12.066933 16 C 4.494829 3.862989 3.571511 5.576883 12.913333 17 C 5.211337 4.490627 4.564287 6.614756 13.696633 18 C 5.916264 4.716984 5.058539 6.857722 13.673021 19 C 5.891116 4.249522 4.619971 6.147192 12.909622 20 C 5.220409 3.514643 3.596922 5.048991 12.122312 21 C 5.778380 4.610392 3.773064 2.380229 9.932577 22 C 6.745698 5.845286 4.850235 1.341384 8.902515 23 C 8.458729 7.972393 6.809354 2.306046 7.773526 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334205 8.364091 2.437734 5.388475 26 C 11.284658 10.497433 9.447308 3.717825 4.831630 27 C 12.604319 11.720448 10.715323 4.859428 3.508404 28 C 13.016710 11.907750 11.018734 5.060872 2.592660 29 C 12.174535 10.901867 10.111776 4.216134 3.510809 30 C 10.805624 9.580203 8.760978 2.831090 4.832448 31 C 14.420690 13.259429 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450027 33 H 2.150705 3.234626 2.134394 6.582671 14.003393 34 H 4.305892 4.218042 3.692686 5.782719 13.141488 35 H 6.755697 5.620035 6.071328 7.777070 14.334177 36 H 6.287981 4.768024 4.186308 2.555839 9.728226 37 H 9.172986 8.867973 7.653215 3.343001 7.712460 38 H 11.127917 10.554945 9.419934 4.077541 5.630212 39 H 13.398774 12.623530 11.570685 5.822842 3.490125 40 H 12.675665 11.249433 10.565004 4.854160 3.493737 41 H 10.216295 8.837341 8.123575 2.468150 5.651255 42 H 4.206100 2.496913 2.051867 4.779402 11.985969 43 H 3.978142 3.230267 2.077207 4.557010 11.819888 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790626 2.563972 1.566393 0.000000 16 C 4.362755 3.991644 3.596468 2.567885 1.398679 17 C 4.869642 4.998111 4.741321 3.840001 2.400691 18 C 5.271768 5.756925 5.124988 4.370419 2.804035 19 C 5.099176 5.589138 4.446906 3.861069 2.421162 20 C 4.556525 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838994 5.521061 3.569081 2.569769 3.619823 23 C 8.822641 7.171287 5.628098 4.733370 5.849135 24 C 9.028176 7.603024 5.678260 4.793892 5.765767 25 C 10.392044 9.027907 6.997615 6.163234 7.040831 26 C 11.497058 9.992717 8.115892 7.297791 8.250201 27 C 12.763923 11.316027 9.351901 8.557747 9.446306 28 C 13.032820 11.759546 9.612706 8.841934 9.599239 29 C 12.075613 10.958807 8.695177 7.937879 8.588067 30 C 10.732323 9.589069 7.354132 6.564344 7.257472 31 C 14.406599 13.167402 10.985183 10.236565 10.953092 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380803 4.185045 34 H 4.502200 3.759275 3.830984 2.794921 2.180044 35 H 6.068131 6.719802 6.200843 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670792 37 H 9.645555 7.885972 6.538920 5.679022 6.811413 38 H 11.467114 9.825405 8.158868 7.344663 8.389083 39 H 13.629060 12.098296 10.231586 9.445045 10.377939 40 H 12.468665 11.501531 9.148500 8.431834 8.959597 41 H 10.031610 9.050652 6.721134 5.953506 6.522006 42 H 3.744674 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767180 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983978 4.269159 2.997267 22 C 4.494696 5.664281 6.085211 5.482616 4.292115 23 C 6.438194 7.627960 8.226867 7.786928 6.663115 24 C 6.546293 7.628629 7.996232 7.389758 6.305839 25 C 7.851461 8.844168 9.091496 8.425197 7.419270 26 C 8.971465 9.999832 10.340904 9.744405 8.730622 27 C 10.197259 11.162485 11.412440 10.772576 9.815304 28 C 10.436835 11.301126 11.380248 10.647151 9.770812 29 C 9.498073 10.298800 10.263151 9.458797 8.623682 30 C 8.172636 9.031004 9.063690 8.277007 7.373236 31 C 11.796528 12.612677 12.630421 11.878252 11.054365 32 H 5.019125 5.267992 5.524101 5.423183 5.115720 33 H 4.320195 5.469370 6.374484 6.256833 5.257059 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851591 3.900914 2.689139 37 H 7.295577 8.490846 9.168642 8.799754 7.691589 38 H 9.014653 10.111175 10.590582 10.082394 9.026383 39 H 11.077573 12.066646 12.377242 11.780122 10.812031 40 H 9.915050 10.618390 10.442265 9.574058 8.829555 41 H 7.509189 8.299805 8.218602 7.358171 6.492684 42 H 4.064020 5.021645 5.107798 4.183484 2.928171 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733106 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420198 6.334784 5.219958 4.267149 2.795817 29 C 6.474752 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796336 2.479280 1.402422 31 C 8.800074 7.748913 6.624627 5.697082 4.225771 32 H 6.611919 7.820586 9.862208 10.023060 11.367625 33 H 4.657975 5.281869 6.618388 7.223215 8.667980 34 H 3.876920 4.599331 6.246391 6.584637 7.954141 35 H 6.016419 7.075053 9.163556 8.899609 9.932469 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943200 38 H 6.212418 4.849468 2.716039 2.748067 2.167592 39 H 8.161786 6.879656 5.060369 4.654631 3.405784 40 H 6.955102 6.191889 5.917569 4.626287 3.406673 41 H 4.477452 3.776345 4.070390 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911078 7.105123 43 H 2.769089 3.485392 5.213513 5.386458 6.700245 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504153 13.754809 13.975426 12.974607 11.645438 33 H 9.518893 10.870273 11.429837 10.739386 9.370649 34 H 8.958989 10.240245 10.620558 9.795383 8.450056 35 H 11.177412 12.202390 12.116718 10.983402 9.839450 36 H 6.256686 7.328340 7.316420 6.222813 4.923652 37 H 2.888582 4.222475 5.271525 5.309548 4.319712 38 H 1.084583 2.129447 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309313 9.459310 9.569009 8.549012 7.262253 43 H 7.710120 8.960141 9.318274 8.507789 7.182831 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848286 4.165003 0.000000 34 H 12.007166 5.231223 3.863897 0.000000 35 H 13.322947 6.174350 7.359769 4.265506 0.000000 36 H 8.633607 6.800869 5.438369 4.512121 5.830694 37 H 6.603567 10.700541 7.227253 6.994573 10.089695 38 H 4.578616 12.503853 9.248002 8.872521 11.455937 39 H 2.673208 14.639044 11.586628 11.052212 13.168229 40 H 2.675695 13.317637 11.369108 10.312970 11.104195 41 H 4.596226 10.899079 8.944086 7.901018 8.981295 42 H 10.891998 4.586982 3.832677 4.533058 6.145958 43 H 10.692602 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613387 2.216637 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545354 6.334784 4.961248 4.306299 0.000000 41 H 4.113434 4.803569 4.303038 4.959897 2.478970 42 H 2.677659 7.076572 8.482686 10.392367 8.886101 43 H 3.315434 6.043047 7.672764 9.782194 9.039102 41 42 43 41 H 0.000000 42 H 6.522819 0.000000 43 H 6.670677 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708018354 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3012 2922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2528 1384. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 0.000000018 0.000000070 2 9 -0.000001225 -0.000000317 0.000000570 3 9 -0.000000648 -0.000000033 -0.000000261 4 8 -0.000000325 -0.000000026 -0.000000086 5 1 -0.000000319 -0.000000076 0.000000151 6 7 -0.000001098 0.000000021 -0.000000650 7 7 -0.000001039 0.000000033 -0.000000662 8 7 -0.000000751 0.000000037 -0.000000588 9 7 0.000000412 0.000000033 0.000000031 10 7 0.000001958 0.000000122 0.000000473 11 6 -0.000001236 0.000000080 -0.000000682 12 6 -0.000000811 0.000000074 -0.000000557 13 6 -0.000000501 0.000000069 -0.000000484 14 6 -0.000000375 0.000000033 -0.000000165 15 6 -0.000000644 -0.000000121 0.000000067 16 6 -0.000000836 -0.000000145 0.000000205 17 6 -0.000001092 -0.000000258 0.000000378 18 6 -0.000001156 -0.000000248 0.000000357 19 6 -0.000001014 -0.000000166 0.000000146 20 6 -0.000000781 -0.000000071 -0.000000049 21 6 -0.000000118 -0.000000021 -0.000000146 22 6 0.000000189 0.000000049 0.000000060 23 6 0.000000688 0.000000058 0.000000124 24 6 0.000000684 0.000000041 0.000000181 25 6 0.000000971 0.000000079 0.000000204 26 6 0.000001275 0.000000077 0.000000252 27 6 0.000001522 0.000000122 0.000000370 28 6 0.000001486 0.000000080 0.000000328 29 6 0.000001171 0.000000083 0.000000289 30 6 0.000000932 0.000000031 0.000000193 31 6 0.000001741 0.000000111 0.000000422 32 1 -0.000001480 0.000000014 -0.000000749 33 1 -0.000000622 0.000000072 -0.000000521 34 1 -0.000000775 -0.000000174 0.000000277 35 1 -0.000001367 -0.000000315 0.000000493 36 1 -0.000000157 0.000000029 -0.000000134 37 1 0.000000881 0.000000047 0.000000213 38 1 0.000001307 0.000000087 0.000000281 39 1 0.000001756 0.000000113 0.000000401 40 1 0.000001148 0.000000068 0.000000273 41 1 0.000000691 0.000000048 0.000000150 42 1 -0.000000494 0.000000105 -0.000000603 43 1 -0.000000271 0.000000140 -0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000037 RMS 0.000000011 Search for a local minimum. Step number 79 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 Trust test= 0.00D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00307 0.00420 0.00586 0.00835 Eigenvalues --- 0.01189 0.01511 0.01543 0.01694 0.01786 Eigenvalues --- 0.01824 0.01892 0.01912 0.02035 0.02064 Eigenvalues --- 0.02075 0.02085 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02182 0.02202 0.02210 0.02239 Eigenvalues --- 0.02320 0.02388 0.02442 0.02468 0.02513 Eigenvalues --- 0.02533 0.03948 0.04663 0.04762 0.05471 Eigenvalues --- 0.05686 0.06302 0.06578 0.07219 0.07375 Eigenvalues --- 0.07639 0.08381 0.09410 0.11901 0.12612 Eigenvalues --- 0.15002 0.15737 0.15849 0.15893 0.15976 Eigenvalues --- 0.15990 0.16005 0.16007 0.16043 0.16091 Eigenvalues --- 0.16234 0.16541 0.18769 0.20888 0.22032 Eigenvalues --- 0.22659 0.22937 0.23089 0.23602 0.23774 Eigenvalues --- 0.23910 0.24286 0.24426 0.24763 0.24977 Eigenvalues --- 0.25063 0.25162 0.25532 0.25813 0.26184 Eigenvalues --- 0.27390 0.28684 0.31760 0.33422 0.34299 Eigenvalues --- 0.34394 0.34709 0.34976 0.35220 0.35326 Eigenvalues --- 0.35357 0.35388 0.35446 0.35566 0.35789 Eigenvalues --- 0.35861 0.35967 0.36426 0.36873 0.39858 Eigenvalues --- 0.40331 0.40893 0.41433 0.41863 0.42409 Eigenvalues --- 0.42977 0.43679 0.44605 0.45536 0.45682 Eigenvalues --- 0.46418 0.46508 0.46732 0.46949 0.48863 Eigenvalues --- 0.49309 0.50190 0.51502 0.51863 0.52206 Eigenvalues --- 0.53406 0.54281 0.54597 0.55791 0.56996 Eigenvalues --- 0.59809 0.66541 1.26442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.10044334D-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= 5.01060279D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003292 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 0.00000 0.00000 0.00000 0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 0.00000 0.00000 0.00000 0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 -0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 -0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 -0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 -0.00000 0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77052 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99766 0.00000 0.00000 0.00000 0.00000 1.99766 D42 -1.08741 0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 0.00000 0.00000 0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05691 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 0.00000 0.00000 0.00001 0.00001 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08240 0.00000 0.00000 0.00005 0.00005 -3.08235 D80 0.05932 0.00000 0.00000 0.00005 0.00005 0.05937 D81 0.07013 0.00000 0.00000 0.00006 0.00006 0.07018 D82 -3.07134 0.00000 0.00000 0.00005 0.00005 -3.07128 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.242494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190063 5.349958 7.722735 2 9 0 -0.346556 7.424148 1.450531 3 9 0 2.945784 10.164499 4.810113 4 8 0 2.716790 5.927496 5.037830 5 1 0 1.769437 5.740049 4.989393 6 7 0 5.184290 6.078369 1.635301 7 7 0 4.918876 8.143393 2.522922 8 7 0 4.749764 7.192656 3.469669 9 7 0 1.877529 7.722023 8.748460 10 7 0 -0.094209 9.155839 15.951775 11 6 0 5.177056 7.424488 1.445427 12 6 0 4.907394 5.971730 2.921936 13 6 0 4.409609 7.546435 4.825098 14 6 0 2.907857 7.320051 5.132564 15 6 0 2.009287 8.103236 4.116308 16 6 0 1.192927 7.401881 3.223022 17 6 0 0.433637 8.113261 2.305081 18 6 0 0.410141 9.510226 2.292651 19 6 0 1.248945 10.190783 3.153989 20 6 0 2.043167 9.495841 4.024219 21 6 0 2.555593 7.840712 6.469944 22 6 0 2.199197 7.118596 7.594460 23 6 0 1.758199 5.498297 9.347334 24 6 0 1.637110 6.842513 9.730232 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078351 6.427247 12.140668 27 6 0 0.727865 6.896013 13.397117 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751896 9.170810 12.544480 30 6 0 1.101757 8.691514 11.292738 31 6 0 0.200321 8.759811 14.899018 32 1 0 5.373563 7.889648 0.488797 33 1 0 4.812860 5.059316 3.492477 34 1 0 1.173321 6.319322 3.182817 35 1 0 -0.308262 10.011727 1.644770 36 1 0 2.567368 8.918200 6.597739 37 1 0 1.603923 4.615617 9.953050 38 1 0 1.206910 5.359121 12.003191 39 1 0 0.583229 6.203142 14.218676 40 1 0 0.623723 10.235374 12.707492 41 1 0 1.249716 9.378437 10.467160 42 1 0 4.665287 8.594493 4.965621 43 1 0 4.990881 6.931012 5.516177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453892 4.581669 0.966934 0.000000 6 N 6.822964 5.695218 5.637978 4.205773 4.798502 7 N 6.502904 5.421448 3.634447 4.010504 4.666745 8 N 5.294920 5.486618 3.725988 2.862297 3.647188 9 N 2.603167 7.635119 4.755779 4.206359 4.250940 10 N 9.349851 14.606454 11.592911 11.723400 11.632481 11 C 7.254682 5.523614 4.879277 4.604265 5.197009 12 C 5.551411 5.646108 4.999244 3.045934 3.764948 13 C 4.259952 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045007 2.347813 3.636402 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823876 18 C 7.068364 2.373495 3.632516 5.068786 4.830563 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811930 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657483 4.193746 2.867573 2.978500 23 C 1.687552 8.396331 6.615903 4.435643 4.364655 24 C 2.561937 8.533855 6.079128 4.901184 4.869137 25 C 3.993162 9.758243 7.082281 6.360725 6.305102 26 C 4.681301 10.830660 8.437500 7.306472 7.217380 27 C 6.060273 12.006424 9.451921 8.647052 8.550493 28 C 6.766359 12.217243 9.305901 9.139237 9.060214 29 C 6.317947 11.284198 8.100679 8.410094 8.359716 30 C 5.009523 10.028602 6.898880 7.026521 6.992074 31 C 8.190555 13.525711 10.549726 10.563979 10.477679 32 H 8.301479 5.819053 5.453699 5.621582 6.153525 33 H 4.985843 6.031711 5.593302 2.745061 3.459274 34 H 4.752293 2.555676 4.535978 2.444769 1.988624 35 H 8.057009 2.595142 4.542197 6.111035 5.809525 36 H 3.760362 6.100565 2.211803 3.376381 3.650221 37 H 2.420148 9.164335 7.683780 5.207579 5.092114 38 H 4.391921 10.864448 8.823589 7.149758 7.046624 39 H 6.745893 12.860049 10.478315 9.429527 9.316716 40 H 7.153216 11.643178 8.231986 9.042259 9.004979 41 H 4.964349 9.363062 5.957913 6.598403 6.596507 42 H 4.924980 6.232506 2.333622 3.303745 4.066248 43 H 3.900412 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369766 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672796 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509559 3.317559 2.959309 4.649679 12.066936 16 C 4.494833 3.862988 3.571513 5.576884 12.913336 17 C 5.211342 4.490627 4.564289 6.614758 13.696636 18 C 5.916269 4.716985 5.058541 6.857723 13.673026 19 C 5.891120 4.249523 4.619973 6.147194 12.909628 20 C 5.220412 3.514643 3.596923 5.048992 12.122317 21 C 5.778380 4.610391 3.773064 2.380229 9.932579 22 C 6.745697 5.845285 4.850234 1.341384 8.902516 23 C 8.458726 7.972390 6.809350 2.306046 7.773524 24 C 8.870982 8.025435 7.000419 1.339857 6.859776 25 C 10.293287 9.334203 8.364089 2.437734 5.388475 26 C 11.284644 10.497420 9.447293 3.717823 4.831630 27 C 12.604308 11.720437 10.715310 4.859427 3.508404 28 C 13.016708 11.907750 11.018733 5.060873 2.592660 29 C 12.174543 10.901878 10.111787 4.216136 3.510808 30 C 10.805633 9.580215 8.760989 2.831093 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582669 14.003390 34 H 4.305895 4.218042 3.692687 5.782720 13.141489 35 H 6.755703 5.620036 6.071331 7.777072 14.334182 36 H 6.287982 4.768024 4.186308 2.555839 9.728229 37 H 9.172983 8.867971 7.653212 3.343001 7.712456 38 H 11.127894 10.554921 9.419907 4.077538 5.630213 39 H 13.398756 12.623512 11.570665 5.822841 3.490125 40 H 12.675681 11.249453 10.565023 4.854163 3.493736 41 H 10.216313 8.837363 8.123598 2.468154 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985971 43 H 3.978141 3.230268 2.077207 4.557007 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549529 0.000000 15 C 4.198698 3.790628 2.563972 1.566392 0.000000 16 C 4.362756 3.991648 3.596469 2.567885 1.398679 17 C 4.869644 4.998116 4.741321 3.840001 2.400691 18 C 5.271771 5.756929 5.124988 4.370419 2.804035 19 C 5.099179 5.589141 4.446906 3.861068 2.421162 20 C 4.556526 4.673134 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569079 2.569769 3.619824 23 C 8.822638 7.171283 5.628095 4.733369 5.849136 24 C 9.028174 7.603021 5.678257 4.793892 5.765769 25 C 10.392042 9.027904 6.997612 6.163234 7.040833 26 C 11.497046 9.992702 8.115875 7.297789 8.250209 27 C 12.763913 11.316014 9.351887 8.557745 9.446314 28 C 13.032820 11.759544 9.612705 8.841935 9.599242 29 C 12.075623 10.958815 8.695189 7.937883 8.588064 30 C 10.732332 9.589078 7.354146 6.564347 7.257467 31 C 14.406599 13.167400 10.985183 10.236566 10.953095 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149142 1.080256 2.850307 3.380805 4.185049 34 H 4.502201 3.759279 3.830985 2.794921 2.180044 35 H 6.068135 6.719807 6.200844 5.454655 3.888686 36 H 5.965565 5.260127 2.901353 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679022 6.811414 38 H 11.467092 9.825379 8.158838 7.344657 8.389095 39 H 13.629044 12.098276 10.231565 9.445042 10.377950 40 H 12.468682 11.501548 9.148522 8.431839 8.959590 41 H 10.031629 9.050672 6.721162 5.953512 6.521994 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548512 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482617 4.292116 23 C 6.438196 7.627963 8.226870 7.786930 6.663116 24 C 6.546295 7.628632 7.996235 7.389760 6.305840 25 C 7.851463 8.844172 9.091499 8.425200 7.419272 26 C 8.971480 9.999854 10.340924 9.744419 8.730629 27 C 10.197274 11.162505 11.412459 10.772590 9.815311 28 C 10.436838 11.301130 11.380252 10.647156 9.770816 29 C 9.498063 10.298786 10.263138 9.458790 8.623681 30 C 8.172624 9.030988 9.063674 8.276998 7.373233 31 C 11.796530 12.612681 12.630425 11.878257 11.054369 32 H 5.019125 5.267994 5.524103 5.423186 5.115721 33 H 4.320200 5.469376 6.374489 6.256837 5.257062 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851589 3.900913 2.689138 37 H 7.295578 8.490848 9.168643 8.799756 7.691590 38 H 9.014679 10.111211 10.590614 10.082415 9.026393 39 H 11.077595 12.066676 12.377271 11.780142 10.812041 40 H 9.915031 10.618364 10.442240 9.574043 8.829550 41 H 7.509164 8.299771 8.218568 7.358150 6.492675 42 H 4.064021 5.021645 5.107799 4.183484 2.928170 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474756 5.550582 4.972096 3.758265 2.422573 30 C 5.108507 4.166018 3.796334 2.479280 1.402422 31 C 8.800076 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820585 9.862205 10.023058 11.367624 33 H 4.657975 5.281868 6.618384 7.223211 8.667977 34 H 3.876920 4.599331 6.246393 6.584639 7.954143 35 H 6.016418 7.075053 9.163559 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212412 4.849464 2.716039 2.748066 2.167591 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955108 6.191891 5.917566 4.626287 3.406673 41 H 4.477459 3.776348 4.070387 2.669091 2.149524 42 H 2.698515 3.894954 6.102213 5.911076 7.105121 43 H 2.769089 3.485390 5.213508 5.386453 6.700240 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504142 13.754800 13.975427 12.974616 11.645448 33 H 9.518876 10.870259 11.429833 10.739393 9.370657 34 H 8.959004 10.240259 10.620559 9.795372 8.450043 35 H 11.177436 12.202414 12.116723 10.983386 9.839431 36 H 6.256683 7.328338 7.316422 6.222819 4.923659 37 H 2.888582 4.222473 5.271521 5.309543 4.319707 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309295 9.459294 9.569009 8.549028 7.262270 43 H 7.710094 8.960119 9.318270 8.507804 7.182848 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848282 4.165003 0.000000 34 H 12.007167 5.231223 3.863903 0.000000 35 H 13.322952 6.174353 7.359775 4.265505 0.000000 36 H 8.633610 6.800869 5.438370 4.512119 5.830691 37 H 6.603563 10.700539 7.227250 6.994574 10.089696 38 H 4.578616 12.503832 9.247973 8.872548 11.455976 39 H 2.673208 14.639029 11.586607 11.052234 13.168265 40 H 2.675695 13.317654 11.369122 10.312950 11.104163 41 H 4.596226 10.899097 8.944104 7.900991 8.981254 42 H 10.891998 4.586983 3.832677 4.533059 6.145958 43 H 10.692599 5.132248 2.762300 4.515805 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613380 2.216641 0.000000 39 H 8.329887 4.664506 2.451474 0.000000 40 H 6.545363 6.334778 4.961249 4.306299 0.000000 41 H 4.113446 4.803564 4.303037 4.959897 2.478971 42 H 2.677660 7.076571 8.482653 10.392343 8.886129 43 H 3.315434 6.043043 7.672720 9.782161 9.039131 41 42 43 41 H 0.000000 42 H 6.522854 0.000000 43 H 6.670714 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707622273 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000047 0.000027 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3212. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1716 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3212. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-15 for 1716 224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 0.000000034 0.000000062 2 9 -0.000001247 -0.000000323 0.000000582 3 9 -0.000000656 -0.000000003 -0.000000266 4 8 -0.000000317 -0.000000017 -0.000000055 5 1 -0.000000324 -0.000000087 0.000000131 6 7 -0.000001106 0.000000045 -0.000000636 7 7 -0.000001031 0.000000069 -0.000000620 8 7 -0.000000756 0.000000091 -0.000000570 9 7 0.000000400 0.000000033 0.000000107 10 7 0.000001961 0.000000122 0.000000473 11 6 -0.000001242 -0.000000020 -0.000000673 12 6 -0.000000808 0.000000049 -0.000000609 13 6 -0.000000441 0.000000103 -0.000000539 14 6 -0.000000396 -0.000000033 -0.000000182 15 6 -0.000000699 -0.000000063 -0.000000023 16 6 -0.000000805 -0.000000194 0.000000268 17 6 -0.000001077 -0.000000246 0.000000371 18 6 -0.000001198 -0.000000242 0.000000325 19 6 -0.000001023 -0.000000137 0.000000122 20 6 -0.000000746 -0.000000115 0.000000020 21 6 -0.000000117 0.000000055 -0.000000044 22 6 0.000000178 -0.000000017 -0.000000058 23 6 0.000000692 0.000000041 0.000000172 24 6 0.000000703 0.000000048 0.000000103 25 6 0.000000961 0.000000046 0.000000209 26 6 0.000001248 0.000000091 0.000000311 27 6 0.000001514 0.000000084 0.000000324 28 6 0.000001472 0.000000117 0.000000380 29 6 0.000001199 0.000000057 0.000000274 30 6 0.000000931 0.000000095 0.000000235 31 6 0.000001758 0.000000089 0.000000366 32 1 -0.000001484 0.000000019 -0.000000731 33 1 -0.000000611 0.000000067 -0.000000541 34 1 -0.000000764 -0.000000172 0.000000243 35 1 -0.000001343 -0.000000304 0.000000491 36 1 -0.000000150 0.000000002 -0.000000125 37 1 0.000000883 0.000000069 0.000000206 38 1 0.000001293 0.000000093 0.000000289 39 1 0.000001750 0.000000112 0.000000396 40 1 0.000001161 0.000000073 0.000000272 41 1 0.000000705 0.000000044 0.000000164 42 1 -0.000000521 0.000000092 -0.000000595 43 1 -0.000000278 0.000000136 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 Search for a local minimum. Step number 80 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 80 DE= 2.46D-11 DEPred=-3.24D-12 R=-7.57D+00 Trust test=-7.57D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00049 0.00314 0.00421 0.00588 0.00837 Eigenvalues --- 0.01187 0.01512 0.01543 0.01695 0.01787 Eigenvalues --- 0.01823 0.01878 0.01916 0.02036 0.02064 Eigenvalues --- 0.02075 0.02089 0.02128 0.02132 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02235 Eigenvalues --- 0.02323 0.02389 0.02445 0.02468 0.02513 Eigenvalues --- 0.02532 0.03950 0.04663 0.04766 0.05474 Eigenvalues --- 0.05698 0.06291 0.06580 0.07230 0.07380 Eigenvalues --- 0.07640 0.08381 0.09413 0.11950 0.12619 Eigenvalues --- 0.15012 0.15738 0.15857 0.15893 0.15977 Eigenvalues --- 0.15990 0.16005 0.16007 0.16043 0.16093 Eigenvalues --- 0.16232 0.16551 0.18782 0.20861 0.22033 Eigenvalues --- 0.22660 0.22940 0.23088 0.23606 0.23772 Eigenvalues --- 0.23912 0.24293 0.24429 0.24773 0.24974 Eigenvalues --- 0.25062 0.25166 0.25534 0.25814 0.26207 Eigenvalues --- 0.27393 0.28687 0.31765 0.33428 0.34306 Eigenvalues --- 0.34395 0.34708 0.34977 0.35220 0.35326 Eigenvalues --- 0.35357 0.35387 0.35446 0.35566 0.35790 Eigenvalues --- 0.35862 0.35967 0.36422 0.36861 0.39840 Eigenvalues --- 0.40327 0.40871 0.41367 0.41842 0.42406 Eigenvalues --- 0.43004 0.43715 0.44604 0.45540 0.45698 Eigenvalues --- 0.46387 0.46507 0.46742 0.46955 0.48866 Eigenvalues --- 0.49283 0.50163 0.51492 0.51838 0.52193 Eigenvalues --- 0.53403 0.54287 0.54571 0.55792 0.57001 Eigenvalues --- 0.59801 0.66516 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-4.58061054D-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: 0.35890 0.64110 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002173 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 -0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 -0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 0.00000 -0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 -0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 -0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A64 2.09600 0.00000 -0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 -0.00000 0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 -0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 -0.00000 0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 -0.00000 0.00000 0.00070 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0.00000 0.00000 -3.13022 D41 1.99766 -0.00000 -0.00000 0.00000 0.00000 1.99767 D42 -1.08741 -0.00000 -0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 -0.00000 -0.00000 0.00000 0.00000 -2.18263 D44 1.01548 -0.00000 -0.00000 0.00000 0.00000 1.01548 D45 0.10746 -0.00000 -0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 -0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 -0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 -0.00000 -0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 -0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 -0.00000 -0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 -0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 -0.00000 0.00000 -0.02242 D54 3.05691 -0.00000 -0.00000 0.00000 -0.00000 3.05690 D55 0.05754 -0.00000 -0.00000 0.00000 0.00000 0.05754 D56 -3.12477 -0.00000 -0.00000 0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 -0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 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0.00000 3.13618 D77 -3.12857 -0.00000 -0.00000 0.00000 -0.00000 -3.12858 D78 0.00264 -0.00000 -0.00000 -0.00000 -0.00000 0.00263 D79 -3.08235 -0.00000 -0.00003 -0.00000 -0.00003 -3.08238 D80 0.05937 -0.00000 -0.00003 0.00000 -0.00003 0.05934 D81 0.07018 -0.00000 -0.00004 0.00000 -0.00004 0.07015 D82 -3.07128 -0.00000 -0.00004 0.00000 -0.00003 -3.07132 D83 -3.13894 0.00000 -0.00000 0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D85 0.00253 0.00000 -0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 0.00000 0.00000 -0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.112118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190075 5.349958 7.722738 2 9 0 -0.346560 7.424131 1.450540 3 9 0 2.945775 10.164499 4.810111 4 8 0 2.716801 5.927495 5.037833 5 1 0 1.769448 5.740044 4.989395 6 7 0 5.184291 6.078380 1.635296 7 7 0 4.918872 8.143402 2.522918 8 7 0 4.749765 7.192664 3.469666 9 7 0 1.877532 7.722022 8.748460 10 7 0 -0.094215 9.155843 15.951771 11 6 0 5.177052 7.424499 1.445422 12 6 0 4.907399 5.971739 2.921932 13 6 0 4.409611 7.546441 4.825096 14 6 0 2.907862 7.320051 5.132565 15 6 0 2.009286 8.103232 4.116310 16 6 0 1.192926 7.401873 3.223026 17 6 0 0.433632 8.113248 2.305087 18 6 0 0.410130 9.510213 2.292655 19 6 0 1.248933 10.190774 3.153992 20 6 0 2.043159 9.495837 4.024220 21 6 0 2.555598 7.840712 6.469945 22 6 0 2.199204 7.118595 7.594461 23 6 0 1.758208 5.498296 9.347336 24 6 0 1.637113 6.842512 9.730233 25 6 0 1.268095 7.316333 11.073659 26 6 0 1.078313 6.427244 12.140659 27 6 0 0.727825 6.896012 13.397107 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751931 9.170814 12.544487 30 6 0 1.101794 8.691517 11.292745 31 6 0 0.200317 8.759814 14.899015 32 1 0 5.373555 7.889659 0.488793 33 1 0 4.812869 5.059325 3.492473 34 1 0 1.173326 6.319313 3.182823 35 1 0 -0.308278 10.011711 1.644776 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603937 4.615616 9.953052 38 1 0 1.206840 5.359115 12.003176 39 1 0 0.583158 6.203139 14.218659 40 1 0 0.623787 10.235380 12.707505 41 1 0 1.249783 9.378442 10.467174 42 1 0 4.665286 8.594501 4.965618 43 1 0 4.990888 6.931022 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076523 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822967 5.695217 5.637976 4.205773 4.798500 7 N 6.502906 5.421450 3.634445 4.010505 4.666745 8 N 5.294923 5.486619 3.725987 2.862297 3.647187 9 N 2.603167 7.635114 4.755779 4.206359 4.250940 10 N 9.349852 14.606444 11.592909 11.723399 11.632481 11 C 7.254684 5.523614 4.879275 4.604266 5.197008 12 C 5.551414 5.646107 4.999242 3.045934 3.764946 13 C 4.259955 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045004 2.347813 3.636403 2.790968 2.492812 17 C 6.330230 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068786 4.830562 19 C 6.722551 3.619622 2.371222 4.886618 4.842380 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396325 6.615904 4.435643 4.364655 24 C 2.561937 8.533848 6.079128 4.901184 4.869137 25 C 3.993163 9.758235 7.082281 6.360725 6.305101 26 C 4.681302 10.830637 8.437502 7.306473 7.217374 27 C 6.060274 12.006402 9.451921 8.647052 8.550488 28 C 6.766360 12.217235 9.305899 9.139237 9.060214 29 C 6.317947 11.284203 8.100675 8.410094 8.359720 30 C 5.009524 10.028610 6.898877 7.026521 6.992080 31 C 8.190556 13.525702 10.549724 10.563979 10.477679 32 H 8.301481 5.819054 5.453696 5.621583 6.153524 33 H 4.985846 6.031708 5.593301 2.745061 3.459273 34 H 4.752290 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164328 7.683781 5.207579 5.092114 38 H 4.391923 10.864413 8.823593 7.149759 7.046613 39 H 6.745894 12.860018 10.478316 9.429527 9.316708 40 H 7.153217 11.643194 8.231979 9.042259 9.004987 41 H 4.964349 9.363084 5.957906 6.598403 6.596518 42 H 4.924982 6.232507 2.333622 3.303745 4.066248 43 H 3.900416 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032878 0.000000 10 N 15.565824 14.369766 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796471 14.315424 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066932 16 C 4.494832 3.862989 3.571513 5.576881 12.913330 17 C 5.211340 4.490628 4.564288 6.614754 13.696628 18 C 5.916267 4.716985 5.058540 6.857719 13.673017 19 C 5.891118 4.249522 4.619972 6.147191 12.909620 20 C 5.220410 3.514642 3.596922 5.048990 12.122312 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902515 23 C 8.458729 7.972393 6.809354 2.306046 7.773525 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334205 8.364092 2.437734 5.388475 26 C 11.284654 10.497430 9.447304 3.717824 4.831630 27 C 12.604317 11.720445 10.715320 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060872 2.592660 29 C 12.174539 10.901871 10.111781 4.216134 3.510809 30 C 10.805628 9.580208 8.760983 2.831091 4.832448 31 C 14.420691 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305895 4.218043 3.692688 5.782717 13.141484 35 H 6.755701 5.620036 6.071330 7.777067 14.334171 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172986 8.867973 7.653215 3.343001 7.712459 38 H 11.127911 10.554938 9.419927 4.077540 5.630212 39 H 13.398769 12.623525 11.570680 5.822842 3.490125 40 H 12.675672 11.249441 10.565012 4.854161 3.493737 41 H 10.216302 8.837349 8.123584 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985972 43 H 3.978142 3.230267 2.077207 4.557011 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861068 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619822 23 C 8.822640 7.171287 5.628099 4.733370 5.849133 24 C 9.028176 7.603024 5.678260 4.793892 5.765766 25 C 10.392044 9.027908 6.997615 6.163234 7.040830 26 C 11.497055 9.992713 8.115887 7.297790 8.250202 27 C 12.763921 11.316024 9.351898 8.557747 9.446307 28 C 13.032821 11.759547 9.612707 8.841934 9.599238 29 C 12.075617 10.958811 8.695183 7.937881 8.588064 30 C 10.732327 9.589074 7.354138 6.564345 7.257469 31 C 14.406600 13.167403 10.985185 10.236566 10.953091 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885973 6.538921 5.679022 6.811412 38 H 11.467108 9.825397 8.158859 7.344661 8.389086 39 H 13.629055 12.098291 10.231581 9.445044 10.377941 40 H 12.468671 11.501539 9.148510 8.431836 8.959592 41 H 10.031617 9.050660 6.721145 5.953508 6.522000 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269158 2.997266 22 C 4.494695 5.664279 6.085209 5.482615 4.292115 23 C 6.438192 7.627958 8.226865 7.786926 6.663114 24 C 6.546291 7.628626 7.996229 7.389756 6.305838 25 C 7.851458 8.844165 9.091493 8.425195 7.419269 26 C 8.971467 9.999836 10.340907 9.744407 8.730623 27 C 10.197261 11.162487 11.412442 10.772577 9.815305 28 C 10.436832 11.301122 11.380244 10.647149 9.770812 29 C 9.498066 10.298790 10.263141 9.458791 8.623680 30 C 8.172628 9.030994 9.063679 8.277000 7.373233 31 C 11.796525 12.612673 12.630417 11.878250 11.054364 32 H 5.019126 5.267994 5.524102 5.423184 5.115720 33 H 4.320198 5.469374 6.374487 6.256835 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860828 4.851589 3.900913 2.689138 37 H 7.295574 8.490843 9.168639 8.799752 7.691588 38 H 9.014659 10.111184 10.590589 10.082399 9.026386 39 H 11.077577 12.066652 12.377247 11.780125 10.812033 40 H 9.915040 10.618376 10.442251 9.574049 8.829551 41 H 7.509177 8.299789 8.218585 7.358160 6.492679 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406353 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281870 6.618389 7.223215 8.667981 34 H 3.876919 4.599329 6.246389 6.584635 7.954139 35 H 6.016418 7.075050 9.163553 8.899606 9.932465 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212416 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191890 5.917568 4.626287 3.406673 41 H 4.477455 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911079 7.105124 43 H 2.769090 3.485393 5.213514 5.386459 6.700246 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504150 13.754807 13.975427 12.974610 11.645442 33 H 9.518889 10.870270 11.429838 10.739391 9.370654 34 H 8.958991 10.240247 10.620554 9.795375 8.450048 35 H 11.177415 12.202392 12.116713 10.983390 9.839438 36 H 6.256685 7.328339 7.316421 6.222815 4.923655 37 H 2.888582 4.222474 5.271523 5.309546 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309308 9.459306 9.569011 8.549019 7.262261 43 H 7.710114 8.960136 9.318275 8.507797 7.182840 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007163 5.231225 3.863901 0.000000 35 H 13.322942 6.174352 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227254 6.994571 10.089691 38 H 4.578616 12.503847 9.247994 8.872527 11.455946 39 H 2.673208 14.639039 11.586623 11.052216 13.168235 40 H 2.675695 13.317643 11.369115 10.312960 11.104177 41 H 4.596226 10.899085 8.944094 7.901006 8.981275 42 H 10.892000 4.586983 3.832677 4.533059 6.145959 43 H 10.692604 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545357 6.334781 4.961249 4.306299 0.000000 41 H 4.113439 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482676 10.392360 8.886113 43 H 3.315434 6.043048 7.672751 9.782185 9.039115 41 42 43 41 H 0.000000 42 H 6.522832 0.000000 43 H 6.670693 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708490973 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000031 -0.000018 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3260. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2428 2273. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3260. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3227 1011. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 0.000000025 0.000000060 2 9 -0.000001230 -0.000000316 0.000000581 3 9 -0.000000645 -0.000000013 -0.000000255 4 8 -0.000000319 -0.000000025 -0.000000081 5 1 -0.000000315 -0.000000078 0.000000145 6 7 -0.000001105 0.000000031 -0.000000641 7 7 -0.000001035 0.000000049 -0.000000651 8 7 -0.000000751 0.000000060 -0.000000576 9 7 0.000000415 0.000000027 0.000000068 10 7 0.000001961 0.000000120 0.000000469 11 6 -0.000001234 0.000000042 -0.000000680 12 6 -0.000000811 0.000000055 -0.000000581 13 6 -0.000000470 0.000000079 -0.000000507 14 6 -0.000000396 -0.000000007 -0.000000158 15 6 -0.000000665 -0.000000096 0.000000023 16 6 -0.000000839 -0.000000166 0.000000214 17 6 -0.000001080 -0.000000240 0.000000378 18 6 -0.000001178 -0.000000264 0.000000341 19 6 -0.000001021 -0.000000160 0.000000132 20 6 -0.000000770 -0.000000084 -0.000000023 21 6 -0.000000118 0.000000011 -0.000000087 22 6 0.000000184 0.000000028 -0.000000004 23 6 0.000000685 0.000000045 0.000000154 24 6 0.000000687 0.000000061 0.000000139 25 6 0.000000966 0.000000060 0.000000213 26 6 0.000001271 0.000000086 0.000000278 27 6 0.000001527 0.000000092 0.000000347 28 6 0.000001483 0.000000093 0.000000338 29 6 0.000001179 0.000000078 0.000000270 30 6 0.000000923 0.000000058 0.000000209 31 6 0.000001742 0.000000112 0.000000424 32 1 -0.000001481 0.000000016 -0.000000741 33 1 -0.000000617 0.000000070 -0.000000530 34 1 -0.000000767 -0.000000173 0.000000264 35 1 -0.000001352 -0.000000310 0.000000491 36 1 -0.000000155 0.000000017 -0.000000131 37 1 0.000000885 0.000000051 0.000000216 38 1 0.000001306 0.000000089 0.000000284 39 1 0.000001756 0.000000113 0.000000403 40 1 0.000001149 0.000000071 0.000000273 41 1 0.000000694 0.000000046 0.000000155 42 1 -0.000000507 0.000000105 -0.000000600 43 1 -0.000000278 0.000000140 -0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000026 RMS 0.000000005 Search for a local minimum. Step number 81 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 81 DE= -4.41D-11 DEPred=-6.11D-12 R= 7.22D+00 Trust test= 7.22D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00051 0.00311 0.00421 0.00580 0.00830 Eigenvalues --- 0.01190 0.01510 0.01542 0.01692 0.01786 Eigenvalues --- 0.01824 0.01892 0.01914 0.02035 0.02064 Eigenvalues --- 0.02075 0.02085 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02242 Eigenvalues --- 0.02321 0.02387 0.02442 0.02468 0.02513 Eigenvalues --- 0.02534 0.03951 0.04662 0.04762 0.05472 Eigenvalues --- 0.05691 0.06307 0.06578 0.07214 0.07371 Eigenvalues --- 0.07636 0.08381 0.09405 0.11859 0.12607 Eigenvalues --- 0.14986 0.15733 0.15847 0.15892 0.15977 Eigenvalues --- 0.15990 0.16005 0.16007 0.16042 0.16090 Eigenvalues --- 0.16235 0.16551 0.18765 0.20903 0.22032 Eigenvalues --- 0.22659 0.22932 0.23084 0.23595 0.23769 Eigenvalues --- 0.23910 0.24278 0.24427 0.24759 0.24980 Eigenvalues --- 0.25064 0.25162 0.25537 0.25813 0.26177 Eigenvalues --- 0.27387 0.28689 0.31758 0.33416 0.34299 Eigenvalues --- 0.34393 0.34709 0.34977 0.35220 0.35326 Eigenvalues --- 0.35357 0.35388 0.35446 0.35567 0.35788 Eigenvalues --- 0.35859 0.35967 0.36414 0.36867 0.39845 Eigenvalues --- 0.40331 0.40875 0.41461 0.41880 0.42409 Eigenvalues --- 0.42936 0.43647 0.44601 0.45535 0.45685 Eigenvalues --- 0.46426 0.46509 0.46732 0.46945 0.48863 Eigenvalues --- 0.49304 0.50200 0.51505 0.51886 0.52216 Eigenvalues --- 0.53404 0.54273 0.54604 0.55794 0.56984 Eigenvalues --- 0.59803 0.66506 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-8.75420447D-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= 5.08820068D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 -0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 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1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 -0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 -0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 -0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 -0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 -0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12307 -0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 -0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 -0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08229 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 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0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 -0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 0.00000 -0.00000 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-3.10990 -0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 -0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08238 0.00000 0.00000 0.00004 0.00004 -3.08234 D80 0.05934 0.00000 0.00000 0.00004 0.00004 0.05938 D81 0.07015 0.00000 0.00000 0.00005 0.00005 0.07019 D82 -3.07132 0.00000 0.00000 0.00004 0.00004 -3.07127 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.144084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190058 5.349959 7.722735 2 9 0 -0.346552 7.424152 1.450525 3 9 0 2.945784 10.164500 4.810113 4 8 0 2.716786 5.927497 5.037830 5 1 0 1.769432 5.740051 4.989392 6 7 0 5.184290 6.078366 1.635303 7 7 0 4.918878 8.143390 2.522924 8 7 0 4.749763 7.192654 3.469671 9 7 0 1.877527 7.722024 8.748460 10 7 0 -0.094205 9.155837 15.951777 11 6 0 5.177058 7.424485 1.445429 12 6 0 4.907392 5.971728 2.921939 13 6 0 4.409606 7.546433 4.825100 14 6 0 2.907854 7.320051 5.132564 15 6 0 2.009287 8.103238 4.116306 16 6 0 1.192927 7.401884 3.223018 17 6 0 0.433640 8.113264 2.305076 18 6 0 0.410145 9.510229 2.292646 19 6 0 1.248949 10.190785 3.153987 20 6 0 2.043168 9.495843 4.024218 21 6 0 2.555590 7.840713 6.469944 22 6 0 2.199194 7.118597 7.594459 23 6 0 1.758196 5.498297 9.347333 24 6 0 1.637108 6.842514 9.730232 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078362 6.427247 12.140671 27 6 0 0.727878 6.896013 13.397120 28 6 0 0.562314 8.272381 13.604359 29 6 0 0.751886 9.170808 12.544479 30 6 0 1.101746 8.691513 11.292736 31 6 0 0.200325 8.759809 14.899020 32 1 0 5.373567 7.889644 0.488800 33 1 0 4.812856 5.059314 3.492479 34 1 0 1.173321 6.319325 3.182814 35 1 0 -0.308256 10.011732 1.644764 36 1 0 2.567365 8.918200 6.597739 37 1 0 1.603920 4.615618 9.953049 38 1 0 1.206931 5.359122 12.003196 39 1 0 0.583251 6.203142 14.218681 40 1 0 0.623706 10.235372 12.707489 41 1 0 1.249698 9.378436 10.467157 42 1 0 4.665286 8.594492 4.965623 43 1 0 4.990877 6.931010 5.516180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076530 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453893 4.581669 0.966934 0.000000 6 N 6.822962 5.695217 5.637980 4.205773 4.798502 7 N 6.502903 5.421447 3.634449 4.010504 4.666745 8 N 5.294918 5.486617 3.725989 2.862296 3.647188 9 N 2.603167 7.635123 4.755779 4.206359 4.250940 10 N 9.349851 14.606462 11.592912 11.723400 11.632482 11 C 7.254681 5.523612 4.879279 4.604265 5.197009 12 C 5.551409 5.646107 4.999245 3.045933 3.764948 13 C 4.259951 5.832988 2.999546 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540875 3.621812 2.367952 2.466497 2.530704 16 C 5.045009 2.347813 3.636402 2.790968 2.492814 17 C 6.330235 1.346786 4.098005 4.178310 3.823876 18 C 7.068366 2.373495 3.632516 5.068786 4.830564 19 C 6.722555 3.619622 2.371223 4.886618 4.842381 20 C 5.557783 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812961 2.882234 2.395273 2.687538 22 C 1.773307 6.657485 4.193746 2.867573 2.978500 23 C 1.687552 8.396336 6.615903 4.435643 4.364656 24 C 2.561937 8.533860 6.079128 4.901184 4.869138 25 C 3.993162 9.758249 7.082281 6.360725 6.305103 26 C 4.681301 10.830670 8.437499 7.306472 7.217383 27 C 6.060273 12.006434 9.451920 8.647052 8.550496 28 C 6.766358 12.217250 9.305901 9.139237 9.060215 29 C 6.317947 11.284201 8.100680 8.410094 8.359715 30 C 5.009523 10.028604 6.898881 7.026521 6.992073 31 C 8.190555 13.525719 10.549727 10.563979 10.477680 32 H 8.301478 5.819052 5.453701 5.621582 6.153525 33 H 4.985840 6.031710 5.593303 2.745061 3.459274 34 H 4.752295 2.555676 4.535978 2.444769 1.988625 35 H 8.057011 2.595142 4.542197 6.111035 5.809525 36 H 3.760362 6.100566 2.211802 3.376381 3.650221 37 H 2.420148 9.164339 7.683780 5.207579 5.092115 38 H 4.391921 10.864461 8.823588 7.149758 7.046627 39 H 6.745893 12.860062 10.478314 9.429527 9.316719 40 H 7.153216 11.643178 8.231987 9.042259 9.004978 41 H 4.964349 9.363059 5.957914 6.598403 6.596505 42 H 4.924979 6.232505 2.333623 3.303745 4.066248 43 H 3.900410 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014567 6.941517 6.032875 0.000000 10 N 15.565820 14.369765 13.532224 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531192 12 C 1.320407 2.208045 1.347412 6.796468 14.315419 13 C 3.595852 2.432227 1.441545 4.672795 12.111047 14 C 4.353707 3.395927 2.484767 3.781251 11.377076 15 C 4.509559 3.317559 2.959309 4.649681 12.066939 16 C 4.494832 3.862987 3.571512 5.576887 12.913341 17 C 5.211341 4.490626 4.564288 6.614761 13.696643 18 C 5.916269 4.716984 5.058540 6.857727 13.673033 19 C 5.891120 4.249523 4.619973 6.147196 12.909633 20 C 5.220412 3.514643 3.596924 5.048993 12.122320 21 C 5.778380 4.610392 3.773064 2.380229 9.932579 22 C 6.745696 5.845285 4.850233 1.341384 8.902516 23 C 8.458724 7.972389 6.809349 2.306046 7.773523 24 C 8.870980 8.025434 7.000417 1.339857 6.859776 25 C 10.293285 9.334202 8.364087 2.437734 5.388475 26 C 11.284640 10.497417 9.447289 3.717823 4.831630 27 C 12.604304 11.720434 10.715307 4.859427 3.508404 28 C 13.016707 11.907749 11.018731 5.060873 2.592660 29 C 12.174543 10.901879 10.111787 4.216136 3.510808 30 C 10.805633 9.580216 8.760990 2.831093 4.832448 31 C 14.420687 13.259429 12.400943 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582667 14.003387 34 H 4.305894 4.218040 3.692686 5.782723 13.141493 35 H 6.755702 5.620035 6.071330 7.777076 14.334190 36 H 6.287982 4.768025 4.186309 2.555839 9.728230 37 H 9.172981 8.867970 7.653210 3.343001 7.712455 38 H 11.127888 10.554916 9.419901 4.077537 5.630213 39 H 13.398751 12.623508 11.570660 5.822841 3.490125 40 H 12.675682 11.249456 10.565025 4.854163 3.493736 41 H 10.216316 8.837367 8.123602 2.468155 5.651255 42 H 4.206100 2.496914 2.051867 4.779400 11.985969 43 H 3.978142 3.230267 2.077207 4.557004 11.819882 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549530 0.000000 15 C 4.198698 3.790628 2.563972 1.566392 0.000000 16 C 4.362755 3.991647 3.596468 2.567885 1.398679 17 C 4.869643 4.998115 4.741321 3.840001 2.400691 18 C 5.271770 5.756929 5.124988 4.370419 2.804035 19 C 5.099179 5.589141 4.446906 3.861068 2.421162 20 C 4.556527 4.673135 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430428 22 C 6.838992 5.521059 3.569078 2.569769 3.619825 23 C 8.822636 7.171281 5.628093 4.733369 5.849137 24 C 9.028173 7.603019 5.678255 4.793892 5.765771 25 C 10.392041 9.027902 6.997610 6.163234 7.040835 26 C 11.497043 9.992697 8.115870 7.297788 8.250212 27 C 12.763910 11.316009 9.351883 8.557745 9.446317 28 C 13.032819 11.759541 9.612703 8.841935 9.599244 29 C 12.075624 10.958815 8.695190 7.937883 8.588065 30 C 10.732334 9.589079 7.354147 6.564348 7.257469 31 C 14.406598 13.167398 10.985181 10.236566 10.953098 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149142 1.080256 2.850307 3.380804 4.185048 34 H 4.502199 3.759278 3.830984 2.794921 2.180044 35 H 6.068134 6.719806 6.200843 5.454655 3.888686 36 H 5.965566 5.260127 2.901353 2.194710 2.670791 37 H 9.645551 7.885967 6.538916 5.679022 6.811416 38 H 11.467086 9.825372 8.158831 7.344656 8.389098 39 H 13.629039 12.098270 10.231559 9.445041 10.377954 40 H 12.468685 11.501549 9.148525 8.431840 8.959590 41 H 10.031632 9.050674 6.721165 5.953513 6.521994 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682209 4.983978 4.269160 2.997267 22 C 4.494699 5.664284 6.085213 5.482618 4.292117 23 C 6.438199 7.627967 8.226874 7.786932 6.663118 24 C 6.546299 7.628636 7.996239 7.389763 6.305842 25 C 7.851467 8.844177 9.091505 8.425204 7.419274 26 C 8.971487 9.999862 10.340933 9.744425 8.730632 27 C 10.197280 11.162514 11.412468 10.772596 9.815315 28 C 10.436842 11.301136 11.380258 10.647160 9.770819 29 C 9.498065 10.298789 10.263141 9.458793 8.623683 30 C 8.172625 9.030990 9.063677 8.277000 7.373234 31 C 11.796535 12.612687 12.630432 11.878262 11.054372 32 H 5.019125 5.267993 5.524103 5.423186 5.115722 33 H 4.320200 5.469375 6.374489 6.256837 5.257062 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900913 2.689139 37 H 7.295581 8.490852 9.168647 8.799758 7.691591 38 H 9.014687 10.111221 10.590625 10.082422 9.026397 39 H 11.077603 12.066687 12.377282 11.780149 10.812045 40 H 9.915032 10.618364 10.442241 9.574045 8.829552 41 H 7.509162 8.299769 8.218567 7.358150 6.492676 42 H 4.064020 5.021644 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225688 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733104 3.021234 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420200 6.334784 5.219956 4.267149 2.795817 29 C 6.474757 5.550582 4.972096 3.758265 2.422573 30 C 5.108507 4.166018 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225771 32 H 6.611919 7.820585 9.862204 10.023057 11.367623 33 H 4.657974 5.281867 6.618381 7.223208 8.667974 34 H 3.876921 4.599333 6.246396 6.584642 7.954147 35 H 6.016419 7.075056 9.163563 8.899617 9.932479 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841377 3.490301 1.081580 2.238261 2.943197 38 H 6.212411 4.849463 2.716039 2.748066 2.167591 39 H 8.161782 6.879654 5.060369 4.654630 3.405784 40 H 6.955109 6.191892 5.917566 4.626287 3.406673 41 H 4.477461 3.776348 4.070387 2.669091 2.149524 42 H 2.698515 3.894953 6.102211 5.911074 7.105120 43 H 2.769088 3.485388 5.213505 5.386450 6.700237 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504139 13.754798 13.975426 12.974618 11.645449 33 H 9.518871 10.870254 11.429830 10.739393 9.370657 34 H 8.959011 10.240265 10.620563 9.795373 8.450044 35 H 11.177447 12.202424 12.116731 10.983390 9.839434 36 H 6.256682 7.328338 7.316422 6.222820 4.923660 37 H 2.888581 4.222473 5.271520 5.309542 4.319707 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876830 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084129 42 H 8.309290 9.459290 9.569007 8.549029 7.262272 43 H 7.710087 8.960112 9.318267 8.507804 7.182849 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848279 4.165003 0.000000 34 H 12.007172 5.231222 3.863901 0.000000 35 H 13.322961 6.174352 7.359774 4.265506 0.000000 36 H 8.633611 6.800870 5.438370 4.512120 5.830692 37 H 6.603562 10.700537 7.227247 6.994578 10.089701 38 H 4.578616 12.503828 9.247966 8.872556 11.455989 39 H 2.673208 14.639025 11.586600 11.052242 13.168278 40 H 2.675695 13.317657 11.369123 10.312950 11.104165 41 H 4.596226 10.899101 8.944106 7.900990 8.981253 42 H 10.891997 4.586983 3.832677 4.533058 6.145957 43 H 10.692595 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613379 2.216642 0.000000 39 H 8.329886 4.664506 2.451474 0.000000 40 H 6.545365 6.334777 4.961249 4.306299 0.000000 41 H 4.113448 4.803563 4.303037 4.959897 2.478971 42 H 2.677660 7.076569 8.482646 10.392336 8.886133 43 H 3.315434 6.043040 7.672709 9.782152 9.039133 41 42 43 41 H 0.000000 42 H 6.522859 0.000000 43 H 6.670719 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706930834 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000040 0.000023 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2661 619. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2490 1740. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 0.000000033 0.000000052 2 9 -0.000001239 -0.000000321 0.000000580 3 9 -0.000000650 -0.000000005 -0.000000264 4 8 -0.000000322 -0.000000009 -0.000000052 5 1 -0.000000331 -0.000000089 0.000000130 6 7 -0.000001105 0.000000053 -0.000000637 7 7 -0.000001027 0.000000073 -0.000000630 8 7 -0.000000763 0.000000087 -0.000000571 9 7 0.000000396 0.000000039 0.000000068 10 7 0.000001962 0.000000119 0.000000465 11 6 -0.000001247 -0.000000020 -0.000000668 12 6 -0.000000803 0.000000048 -0.000000608 13 6 -0.000000457 0.000000098 -0.000000530 14 6 -0.000000382 -0.000000025 -0.000000173 15 6 -0.000000689 -0.000000088 -0.000000006 16 6 -0.000000809 -0.000000189 0.000000261 17 6 -0.000001083 -0.000000247 0.000000375 18 6 -0.000001181 -0.000000233 0.000000334 19 6 -0.000001036 -0.000000150 0.000000113 20 6 -0.000000756 -0.000000100 0.000000009 21 6 -0.000000115 0.000000043 -0.000000071 22 6 0.000000183 -0.000000007 -0.000000016 23 6 0.000000695 0.000000039 0.000000162 24 6 0.000000708 0.000000049 0.000000120 25 6 0.000000964 0.000000058 0.000000208 26 6 0.000001249 0.000000089 0.000000306 27 6 0.000001514 0.000000090 0.000000330 28 6 0.000001476 0.000000109 0.000000372 29 6 0.000001198 0.000000058 0.000000276 30 6 0.000000934 0.000000087 0.000000227 31 6 0.000001752 0.000000097 0.000000385 32 1 -0.000001485 0.000000018 -0.000000731 33 1 -0.000000614 0.000000065 -0.000000537 34 1 -0.000000767 -0.000000172 0.000000247 35 1 -0.000001347 -0.000000305 0.000000496 36 1 -0.000000153 0.000000005 -0.000000126 37 1 0.000000877 0.000000059 0.000000210 38 1 0.000001292 0.000000086 0.000000287 39 1 0.000001749 0.000000112 0.000000396 40 1 0.000001161 0.000000074 0.000000274 41 1 0.000000704 0.000000044 0.000000163 42 1 -0.000000515 0.000000096 -0.000000597 43 1 -0.000000272 0.000000135 -0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 82 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 82 DE= 1.32D-11 DEPred=-2.14D-12 R=-6.15D+00 Trust test=-6.15D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00051 0.00314 0.00422 0.00585 0.00834 Eigenvalues --- 0.01187 0.01512 0.01544 0.01695 0.01787 Eigenvalues --- 0.01823 0.01878 0.01916 0.02036 0.02064 Eigenvalues --- 0.02075 0.02086 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02182 0.02202 0.02210 0.02233 Eigenvalues --- 0.02323 0.02389 0.02446 0.02468 0.02513 Eigenvalues --- 0.02531 0.03949 0.04663 0.04765 0.05472 Eigenvalues --- 0.05696 0.06283 0.06580 0.07231 0.07378 Eigenvalues --- 0.07638 0.08381 0.09413 0.11954 0.12610 Eigenvalues --- 0.14999 0.15736 0.15855 0.15893 0.15978 Eigenvalues --- 0.15990 0.16005 0.16007 0.16044 0.16094 Eigenvalues --- 0.16231 0.16545 0.18793 0.20829 0.22032 Eigenvalues --- 0.22661 0.22935 0.23083 0.23604 0.23771 Eigenvalues --- 0.23912 0.24297 0.24432 0.24774 0.24974 Eigenvalues --- 0.25061 0.25168 0.25539 0.25814 0.26204 Eigenvalues --- 0.27395 0.28692 0.31757 0.33430 0.34303 Eigenvalues --- 0.34392 0.34708 0.34977 0.35221 0.35326 Eigenvalues --- 0.35357 0.35386 0.35446 0.35568 0.35789 Eigenvalues --- 0.35864 0.35968 0.36413 0.36861 0.39841 Eigenvalues --- 0.40332 0.40845 0.41363 0.41836 0.42405 Eigenvalues --- 0.43005 0.43723 0.44607 0.45542 0.45701 Eigenvalues --- 0.46385 0.46507 0.46741 0.46956 0.48877 Eigenvalues --- 0.49277 0.50147 0.51487 0.51825 0.52192 Eigenvalues --- 0.53399 0.54290 0.54565 0.55798 0.57003 Eigenvalues --- 0.59797 0.66523 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.66077611D-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= 5.10235341D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006352 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 3.35107 -0.00000 0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 0.00000 0.00000 2.65114 R34 2.04389 -0.00000 0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 -0.00000 0.00000 -0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 -0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90485 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 -0.00000 0.00000 -0.00000 -0.00000 2.12105 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 0.00000 0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 -0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 0.00000 0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 -0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A30 2.07697 0.00000 0.00000 -0.00000 -0.00000 2.07697 A31 2.13563 0.00000 0.00000 0.00000 0.00000 2.13563 A32 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 -0.00000 0.00000 -0.00000 -0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 -0.00000 0.00000 -0.00000 -0.00000 2.14631 A39 2.09314 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 -0.00000 0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 0.00000 0.00000 0.00000 2.19058 A48 2.12513 -0.00000 0.00000 -0.00000 -0.00000 2.12513 A49 1.94879 0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 -0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12308 A56 2.08069 0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 -0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 -0.00000 0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 -0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 0.00000 0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00001 0.00001 3.13497 D5 -2.88547 0.00000 0.00000 0.00001 0.00001 -2.88546 D6 -0.78543 0.00000 0.00000 0.00001 0.00001 -0.78543 D7 1.28887 0.00000 0.00000 0.00001 0.00001 1.28888 D8 0.00239 0.00000 0.00000 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0.01015 D27 -3.08059 -0.00000 0.00000 -0.00001 -0.00001 -3.08059 D28 -0.00979 0.00000 0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D30 1.13927 0.00000 0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 0.00000 0.00000 0.00000 -0.97390 D32 -3.02264 0.00000 0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 -0.00000 0.00000 0.00000 0.00000 -3.05224 D34 1.11777 0.00000 0.00000 0.00000 0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 -0.00000 0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 0.00000 0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 0.00000 0.00000 1.15630 D39 -0.04515 -0.00000 0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 -0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99766 0.00000 0.00000 0.00000 0.00000 1.99767 D42 -1.08741 -0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 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0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09081 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 0.00000 0.00000 3.04081 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07933 D72 -3.11993 -0.00000 0.00000 0.00001 0.00001 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00001 -0.00001 -3.12858 D78 0.00264 -0.00000 0.00000 -0.00001 -0.00001 0.00263 D79 -3.08234 -0.00000 0.00000 -0.00010 -0.00010 -3.08244 D80 0.05938 -0.00000 0.00000 -0.00010 -0.00010 0.05928 D81 0.07019 -0.00000 0.00000 -0.00010 -0.00010 0.07009 D82 -3.07127 -0.00000 0.00000 -0.00010 -0.00010 -3.07137 D83 -3.13894 0.00000 0.00000 -0.00000 -0.00000 -3.13894 D84 0.00782 -0.00000 0.00000 -0.00001 -0.00001 0.00781 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00252 D86 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D87 3.13921 0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14081 D93 3.13563 0.00000 0.00000 0.00001 0.00001 3.13564 D94 -0.00426 0.00000 0.00000 0.00001 0.00001 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13891 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.133666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190093 5.349957 7.722743 2 9 0 -0.346565 7.424101 1.450549 3 9 0 2.945758 10.164501 4.810108 4 8 0 2.716816 5.927494 5.037837 5 1 0 1.769465 5.740036 4.989399 6 7 0 5.184292 6.078397 1.635290 7 7 0 4.918865 8.143418 2.522915 8 7 0 4.749767 7.192678 3.469662 9 7 0 1.877536 7.722021 8.748462 10 7 0 -0.094222 9.155849 15.951767 11 6 0 5.177045 7.424517 1.445417 12 6 0 4.907404 5.971755 2.921927 13 6 0 4.409614 7.546453 4.825092 14 6 0 2.907867 7.320051 5.132566 15 6 0 2.009283 8.103224 4.116312 16 6 0 1.192927 7.401858 3.223032 17 6 0 0.433625 8.113226 2.305092 18 6 0 0.410113 9.510191 2.292657 19 6 0 1.248913 10.190759 3.153991 20 6 0 2.043146 9.495829 4.024220 21 6 0 2.555602 7.840712 6.469947 22 6 0 2.199213 7.118594 7.594463 23 6 0 1.758223 5.498295 9.347340 24 6 0 1.637119 6.842511 9.730235 25 6 0 1.268097 7.316332 11.073660 26 6 0 1.078251 6.427240 12.140646 27 6 0 0.727761 6.896009 13.397092 28 6 0 0.562307 8.272387 13.604354 29 6 0 0.751992 9.170820 12.544499 30 6 0 1.101855 8.691522 11.292759 31 6 0 0.200312 8.759819 14.899012 32 1 0 5.373543 7.889679 0.488788 33 1 0 4.812881 5.059339 3.492467 34 1 0 1.173335 6.319298 3.182829 35 1 0 -0.308297 10.011683 1.644777 36 1 0 2.567368 8.918199 6.597741 37 1 0 1.603961 4.615614 9.953057 38 1 0 1.206726 5.359107 12.003152 39 1 0 0.583044 6.203134 14.218633 40 1 0 0.623895 10.235391 12.707527 41 1 0 1.249893 9.378449 10.467199 42 1 0 4.665280 8.594515 4.965614 43 1 0 4.990897 6.931038 5.516169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076519 0.000000 3 F 5.677526 5.443879 0.000000 4 O 2.796374 4.949017 4.249294 0.000000 5 H 2.792894 4.453888 4.581670 0.966934 0.000000 6 N 6.822971 5.695210 5.637974 4.205774 4.798498 7 N 6.502910 5.421452 3.634444 4.010508 4.666746 8 N 5.294926 5.486617 3.725986 2.862298 3.647187 9 N 2.603167 7.635110 4.755779 4.206359 4.250940 10 N 9.349853 14.606435 11.592904 11.723399 11.632481 11 C 7.254688 5.523612 4.879273 4.604268 5.197008 12 C 5.551418 5.646101 4.999240 3.045934 3.764944 13 C 4.259959 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621811 2.367952 2.466498 2.530702 16 C 5.045001 2.347813 3.636403 2.790968 2.492810 17 C 6.330227 1.346786 4.098005 4.178310 3.823872 18 C 7.068359 2.373495 3.632516 5.068787 4.830561 19 C 6.722550 3.619622 2.371222 4.886618 4.842379 20 C 5.557781 4.077568 1.370930 3.770181 3.887474 21 C 2.811931 5.812959 2.882235 2.395273 2.687540 22 C 1.773307 6.657477 4.193746 2.867572 2.978501 23 C 1.687552 8.396319 6.615904 4.435643 4.364655 24 C 2.561937 8.533841 6.079128 4.901184 4.869136 25 C 3.993163 9.758227 7.082280 6.360725 6.305101 26 C 4.681304 10.830605 8.437504 7.306473 7.217365 27 C 6.060275 12.006371 9.451922 8.647052 8.550481 28 C 6.766361 12.217226 9.305896 9.139237 9.060214 29 C 6.317948 11.284218 8.100667 8.410094 8.359729 30 C 5.009525 10.028628 6.898870 7.026521 6.992090 31 C 8.190558 13.525693 10.549719 10.563978 10.477679 32 H 8.301485 5.819054 5.453693 5.621585 6.153523 33 H 4.985851 6.031700 5.593300 2.745059 3.459268 34 H 4.752288 2.555676 4.535979 2.444770 1.988621 35 H 8.057004 2.595143 4.542197 6.111036 5.809523 36 H 3.760362 6.100567 2.211804 3.376381 3.650224 37 H 2.420147 9.164322 7.683781 5.207578 5.092113 38 H 4.391925 10.864362 8.823601 7.149760 7.046596 39 H 6.745896 12.859973 10.478319 9.429527 9.316695 40 H 7.153218 11.643225 8.231968 9.042259 9.005001 41 H 4.964350 9.363126 5.957895 6.598403 6.596537 42 H 4.924984 6.232507 2.333622 3.303745 4.066247 43 H 3.900422 6.727620 3.890552 2.531274 3.474709 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014571 6.941519 6.032879 0.000000 10 N 15.565826 14.369765 13.532229 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796473 14.315428 13 C 3.595852 2.432227 1.441545 4.672801 12.111052 14 C 4.353706 3.395928 2.484767 3.781251 11.377073 15 C 4.509554 3.317559 2.959307 4.649676 12.066928 16 C 4.494826 3.862990 3.571511 5.576878 12.913324 17 C 5.211333 4.490628 4.564286 6.614751 13.696621 18 C 5.916258 4.716983 5.058537 6.857718 13.673010 19 C 5.891110 4.249519 4.619969 6.147189 12.909614 20 C 5.220405 3.514641 3.596920 5.048988 12.122306 21 C 5.778380 4.610391 3.773064 2.380229 9.932576 22 C 6.745699 5.845287 4.850237 1.341384 8.902515 23 C 8.458734 7.972397 6.809359 2.306046 7.773527 24 C 8.870988 8.025440 7.000426 1.339857 6.859777 25 C 10.293293 9.334207 8.364096 2.437734 5.388476 26 C 11.284670 10.497445 9.447322 3.717826 4.831629 27 C 12.604330 11.720457 10.715335 4.859428 3.508404 28 C 13.016714 11.907751 11.018738 5.060872 2.592659 29 C 12.174531 10.901860 10.111771 4.216132 3.510809 30 C 10.805620 9.580196 8.760972 2.831089 4.832448 31 C 14.420694 13.259430 12.400948 6.459054 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450027 33 H 2.150705 3.234626 2.134395 6.582675 14.003401 34 H 4.305890 4.218045 3.692686 5.782715 13.141480 35 H 6.755691 5.620033 6.071326 7.777066 14.334163 36 H 6.287979 4.768022 4.186306 2.555839 9.728224 37 H 9.172991 8.867977 7.653220 3.343001 7.712463 38 H 11.127937 10.554965 9.419957 4.077544 5.630211 39 H 13.398790 12.623544 11.570702 5.822843 3.490125 40 H 12.675656 11.249420 10.564992 4.854158 3.493737 41 H 10.216284 8.837325 8.123560 2.468147 5.651255 42 H 4.206100 2.496913 2.051867 4.779404 11.985972 43 H 3.978142 3.230267 2.077207 4.557015 11.819896 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519824 0.000000 14 C 4.330722 3.271541 1.549530 0.000000 15 C 4.198695 3.790623 2.563972 1.566393 0.000000 16 C 4.362754 3.991641 3.596468 2.567885 1.398679 17 C 4.869640 4.998108 4.741321 3.840001 2.400690 18 C 5.271764 5.756920 5.124988 4.370420 2.804035 19 C 5.099171 5.589133 4.446905 3.861069 2.421162 20 C 4.556521 4.673129 3.168854 2.590403 1.396057 21 C 5.682524 4.648916 2.495896 1.477757 2.430427 22 C 6.838994 5.521063 3.569083 2.569769 3.619822 23 C 8.822645 7.171293 5.628104 4.733370 5.849132 24 C 9.028179 7.603028 5.678264 4.793892 5.765764 25 C 10.392047 9.027912 6.997620 6.163234 7.040827 26 C 11.497069 9.992731 8.115907 7.297793 8.250193 27 C 12.763933 11.316040 9.351914 8.557748 9.446298 28 C 13.032822 11.759551 9.612710 8.841934 9.599235 29 C 12.075608 10.958804 8.695172 7.937877 8.588066 30 C 10.732317 9.589065 7.354126 6.564342 7.257473 31 C 14.406600 13.167407 10.985187 10.236564 10.953087 32 H 1.081724 3.133031 4.455390 5.288546 4.952048 33 H 3.149141 1.080256 2.850307 3.380802 4.185043 34 H 4.502200 3.759273 3.830985 2.794921 2.180044 35 H 6.068126 6.719797 6.200843 5.454656 3.888685 36 H 5.965563 5.260125 2.901351 2.194710 2.670793 37 H 9.645559 7.885978 6.538925 5.679022 6.811410 38 H 11.467133 9.825427 8.158892 7.344667 8.389072 39 H 13.629074 12.098314 10.231605 9.445047 10.377928 40 H 12.468653 11.501523 9.148488 8.431831 8.959599 41 H 10.031596 9.050640 6.721117 5.953502 6.522012 42 H 3.744674 3.333790 1.087909 2.177300 2.831431 43 H 4.104776 2.767180 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682208 4.983978 4.269160 2.997267 22 C 4.494693 5.664277 6.085208 5.482615 4.292114 23 C 6.438188 7.627953 8.226861 7.786924 6.663113 24 C 6.546287 7.628621 7.996225 7.389753 6.305836 25 C 7.851454 8.844159 9.091488 8.425191 7.419266 26 C 8.971448 9.999810 10.340883 9.744392 8.730615 27 C 10.197243 11.162463 11.412419 10.772562 9.815296 28 C 10.436827 11.301115 11.380238 10.647144 9.770807 29 C 9.498074 10.298802 10.263153 9.458797 8.623681 30 C 8.172639 9.031008 9.063694 8.277009 7.373235 31 C 11.796519 12.612666 12.630410 11.878244 11.054359 32 H 5.019125 5.267991 5.524097 5.423178 5.115716 33 H 4.320192 5.469366 6.374479 6.256829 5.257056 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399375 2.142570 1.089659 2.175936 3.384839 36 H 3.946776 4.860831 4.851592 3.900916 2.689140 37 H 7.295570 8.490839 9.168636 8.799750 7.691586 38 H 9.014629 10.111144 10.590553 10.082376 9.026375 39 H 11.077551 12.066616 12.377214 11.780103 10.812021 40 H 9.915057 10.618401 10.442276 9.574063 8.829555 41 H 7.509202 8.299823 8.218620 7.358183 6.492689 42 H 4.064021 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402923 0.000000 25 C 4.809035 3.607060 2.554538 1.471555 0.000000 26 C 6.028042 4.733107 3.021235 2.508957 1.401779 27 C 7.226258 5.990427 4.406354 3.778311 2.422183 28 C 7.420198 6.334784 5.219959 4.267150 2.795818 29 C 6.474750 5.550580 4.972100 3.758266 2.422573 30 C 5.108500 4.166016 3.796337 2.479280 1.402422 31 C 8.800073 7.748913 6.624628 5.697082 4.225771 32 H 6.611918 7.820587 9.862211 10.023062 11.367627 33 H 4.657975 5.281872 6.618395 7.223221 8.667987 34 H 3.876920 4.599328 6.246386 6.584632 7.954135 35 H 6.016419 7.075050 9.163550 8.899602 9.932460 36 H 1.085103 2.089874 4.462147 3.871223 4.928279 37 H 4.841377 3.490301 1.081580 2.238263 2.943201 38 H 6.212422 4.849471 2.716038 2.748068 2.167592 39 H 8.161788 6.879658 5.060370 4.654631 3.405784 40 H 6.955098 6.191887 5.917571 4.626287 3.406673 41 H 4.477447 3.776343 4.070391 2.669091 2.149524 42 H 2.698514 3.894956 6.102220 5.911082 7.105127 43 H 2.769090 3.485397 5.213522 5.386466 6.700254 26 27 28 29 30 26 C 0.000000 27 C 1.386089 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792270 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504162 13.754817 13.975427 12.974600 11.645431 33 H 9.518909 10.870288 11.429844 10.739385 9.370647 34 H 8.958972 10.240230 10.620551 9.795386 8.450060 35 H 11.177388 12.202366 12.116707 10.983406 9.839457 36 H 6.256688 7.328341 7.316418 6.222808 4.923648 37 H 2.888582 4.222476 5.271528 5.309551 4.319715 38 H 1.084583 2.129447 3.386196 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875819 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396747 2.146204 1.084128 42 H 8.309329 9.459324 9.569012 8.549003 7.262243 43 H 7.710144 8.960163 9.318282 8.507783 7.182823 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848293 4.165003 0.000000 34 H 12.007159 5.231224 3.863893 0.000000 35 H 13.322935 6.174344 7.359764 4.265506 0.000000 36 H 8.633606 6.800866 5.438369 4.512121 5.830695 37 H 6.603570 10.700545 7.227260 6.994567 10.089688 38 H 4.578615 12.503870 9.248026 8.872496 11.455902 39 H 2.673208 14.639056 11.586649 11.052190 13.168196 40 H 2.675695 13.317624 11.369101 10.312979 11.104209 41 H 4.596226 10.899065 8.944076 7.901032 8.981318 42 H 10.892000 4.586982 3.832678 4.533059 6.145957 43 H 10.692610 5.132248 2.762303 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613393 2.216634 0.000000 39 H 8.329893 4.664507 2.451472 0.000000 40 H 6.545347 6.334787 4.961248 4.306299 0.000000 41 H 4.113426 4.803573 4.303038 4.959896 2.478970 42 H 2.677657 7.076576 8.482713 10.392388 8.886084 43 H 3.315434 6.043055 7.672802 9.782224 9.039087 41 42 43 41 H 0.000000 42 H 6.522796 0.000000 43 H 6.670655 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4709541714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000091 -0.000052 0.000030 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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2367 1507. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2832 1269. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 0.000000005 0.000000132 2 9 -0.000001197 -0.000000319 0.000000547 3 9 -0.000000639 -0.000000067 -0.000000241 4 8 -0.000000331 -0.000000109 -0.000000133 5 1 -0.000000279 -0.000000044 0.000000175 6 7 -0.000001040 -0.000000017 -0.000000687 7 7 -0.000001094 -0.000000038 -0.000000751 8 7 -0.000000668 -0.000000042 -0.000000583 9 7 0.000000482 0.000000022 -0.000000120 10 7 0.000001957 0.000000133 0.000000500 11 6 -0.000001219 0.000000239 -0.000000695 12 6 -0.000000894 0.000000111 -0.000000512 13 6 -0.000000612 -0.000000011 -0.000000397 14 6 -0.000000381 0.000000276 -0.000000174 15 6 -0.000000546 -0.000000307 0.000000243 16 6 -0.000000855 -0.000000018 0.000000125 17 6 -0.000001115 -0.000000243 0.000000350 18 6 -0.000001112 -0.000000276 0.000000398 19 6 -0.000001001 -0.000000204 0.000000197 20 6 -0.000000829 0.000000005 -0.000000169 21 6 -0.000000133 -0.000000150 -0.000000287 22 6 0.000000167 0.000000184 0.000000187 23 6 0.000000702 0.000000081 0.000000021 24 6 0.000000601 -0.000000002 0.000000360 25 6 0.000000979 0.000000133 0.000000199 26 6 0.000001310 0.000000050 0.000000165 27 6 0.000001507 0.000000258 0.000000472 28 6 0.000001502 0.000000032 0.000000298 29 6 0.000001125 0.000000093 0.000000380 30 6 0.000000943 -0.000000067 0.000000136 31 6 0.000001746 0.000000089 0.000000373 32 1 -0.000001468 0.000000003 -0.000000774 33 1 -0.000000637 0.000000084 -0.000000479 34 1 -0.000000802 -0.000000176 0.000000325 35 1 -0.000001401 -0.000000342 0.000000497 36 1 -0.000000163 0.000000058 -0.000000140 37 1 0.000000890 0.000000009 0.000000231 38 1 0.000001322 0.000000077 0.000000269 39 1 0.000001764 0.000000117 0.000000392 40 1 0.000001143 0.000000046 0.000000265 41 1 0.000000684 0.000000058 0.000000126 42 1 -0.000000444 0.000000119 -0.000000616 43 1 -0.000000264 0.000000150 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000045 Search for a local minimum. Step number 83 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 83 DE= 3.73D-11 DEPred=-1.13D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00054 0.00303 0.00422 0.00581 0.00825 Eigenvalues --- 0.01189 0.01509 0.01542 0.01692 0.01786 Eigenvalues --- 0.01824 0.01889 0.01918 0.02034 0.02064 Eigenvalues --- 0.02074 0.02079 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02246 Eigenvalues --- 0.02321 0.02387 0.02442 0.02468 0.02513 Eigenvalues --- 0.02534 0.03953 0.04660 0.04761 0.05466 Eigenvalues --- 0.05679 0.06308 0.06577 0.07181 0.07366 Eigenvalues --- 0.07632 0.08381 0.09403 0.11851 0.12594 Eigenvalues --- 0.14969 0.15732 0.15835 0.15891 0.15978 Eigenvalues --- 0.15991 0.16005 0.16007 0.16043 0.16090 Eigenvalues --- 0.16231 0.16552 0.18756 0.20848 0.22031 Eigenvalues --- 0.22657 0.22919 0.23082 0.23592 0.23772 Eigenvalues --- 0.23907 0.24277 0.24430 0.24755 0.24980 Eigenvalues --- 0.25062 0.25165 0.25536 0.25813 0.26176 Eigenvalues --- 0.27376 0.28688 0.31750 0.33429 0.34289 Eigenvalues --- 0.34389 0.34713 0.34978 0.35221 0.35326 Eigenvalues --- 0.35358 0.35389 0.35446 0.35568 0.35785 Eigenvalues --- 0.35862 0.35969 0.36408 0.36874 0.39850 Eigenvalues --- 0.40312 0.40881 0.41427 0.41893 0.42408 Eigenvalues --- 0.42938 0.43653 0.44611 0.45537 0.45685 Eigenvalues --- 0.46421 0.46504 0.46732 0.46948 0.48864 Eigenvalues --- 0.49319 0.50182 0.51503 0.51860 0.52212 Eigenvalues --- 0.53394 0.54274 0.54600 0.55794 0.56990 Eigenvalues --- 0.59799 0.66521 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.65354629D-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: 0.36318 0.63682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004013 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 -0.00000 -0.00000 1.55408 A2 1.90485 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 -0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 -0.00000 0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12105 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 -0.00000 0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 -0.00000 0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 -0.00000 0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 -0.00000 0.00000 0.00000 1.01548 D45 0.10745 0.00000 0.00001 -0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 -0.00000 0.00000 -3.02628 D47 -1.94156 0.00000 0.00001 -0.00000 0.00001 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 0.00000 1.20790 D49 2.24218 0.00000 0.00001 -0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 -0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03023 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 0.00000 0.00000 0.00000 0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12478 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09081 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04081 -0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07933 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 -0.00000 0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00001 -0.00000 0.00001 -3.12858 D78 0.00263 0.00000 0.00000 -0.00000 0.00000 0.00263 D79 -3.08244 0.00000 0.00006 0.00000 0.00006 -3.08237 D80 0.05928 0.00000 0.00006 0.00000 0.00006 0.05935 D81 0.07009 0.00000 0.00007 0.00000 0.00007 0.07016 D82 -3.07137 0.00000 0.00006 0.00000 0.00006 -3.07131 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00001 0.00000 0.00001 0.00782 D85 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00001 -0.00000 0.00001 -3.13390 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 -0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D92 -3.14081 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13564 0.00000 -0.00001 0.00000 -0.00001 3.13563 D94 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 0.00000 3.14122 D97 3.13891 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 -0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.131227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190072 5.349958 7.722738 2 9 0 -0.346559 7.424134 1.450537 3 9 0 2.945777 10.164499 4.810111 4 8 0 2.716798 5.927496 5.037832 5 1 0 1.769445 5.740045 4.989395 6 7 0 5.184291 6.078377 1.635297 7 7 0 4.918873 8.143400 2.522919 8 7 0 4.749765 7.192662 3.469667 9 7 0 1.877531 7.722023 8.748460 10 7 0 -0.094214 9.155842 15.951772 11 6 0 5.177053 7.424496 1.445423 12 6 0 4.907398 5.971737 2.921933 13 6 0 4.409611 7.546440 4.825096 14 6 0 2.907861 7.320051 5.132565 15 6 0 2.009286 8.103233 4.116309 16 6 0 1.192927 7.401874 3.223025 17 6 0 0.433633 8.113250 2.305085 18 6 0 0.410132 9.510216 2.292654 19 6 0 1.248935 10.190776 3.153991 20 6 0 2.043161 9.495838 4.024220 21 6 0 2.555596 7.840712 6.469945 22 6 0 2.199202 7.118596 7.594461 23 6 0 1.758206 5.498296 9.347335 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078321 6.427245 12.140661 27 6 0 0.727834 6.896012 13.397109 28 6 0 0.562310 8.272383 13.604356 29 6 0 0.751924 9.170813 12.544485 30 6 0 1.101786 8.691516 11.292744 31 6 0 0.200318 8.759813 14.899016 32 1 0 5.373557 7.889656 0.488794 33 1 0 4.812867 5.059323 3.492474 34 1 0 1.173325 6.319315 3.182821 35 1 0 -0.308274 10.011714 1.644774 36 1 0 2.567369 8.918199 6.597740 37 1 0 1.603934 4.615616 9.953052 38 1 0 1.206855 5.359117 12.003180 39 1 0 0.583174 6.203140 14.218663 40 1 0 0.623774 10.235379 12.707502 41 1 0 1.249769 9.378441 10.467171 42 1 0 4.665286 8.594500 4.965619 43 1 0 4.990886 6.931020 5.516174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076524 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581669 0.966934 0.000000 6 N 6.822966 5.695217 5.637977 4.205773 4.798500 7 N 6.502906 5.421450 3.634446 4.010505 4.666745 8 N 5.294922 5.486618 3.725987 2.862297 3.647187 9 N 2.603167 7.635116 4.755779 4.206359 4.250940 10 N 9.349852 14.606447 11.592909 11.723399 11.632481 11 C 7.254684 5.523614 4.879276 4.604266 5.197008 12 C 5.551413 5.646107 4.999243 3.045934 3.764946 13 C 4.259954 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466497 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823874 18 C 7.068362 2.373495 3.632516 5.068786 4.830562 19 C 6.722552 3.619622 2.371222 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687539 22 C 1.773307 6.657480 4.193746 2.867573 2.978500 23 C 1.687552 8.396327 6.615903 4.435643 4.364655 24 C 2.561937 8.533850 6.079128 4.901184 4.869137 25 C 3.993163 9.758237 7.082281 6.360725 6.305102 26 C 4.681302 10.830643 8.437501 7.306472 7.217376 27 C 6.060274 12.006407 9.451921 8.647052 8.550490 28 C 6.766359 12.217237 9.305900 9.139237 9.060214 29 C 6.317947 11.284203 8.100676 8.410094 8.359720 30 C 5.009524 10.028608 6.898877 7.026521 6.992079 31 C 8.190556 13.525705 10.549724 10.563978 10.477679 32 H 8.301481 5.819054 5.453697 5.621583 6.153524 33 H 4.985845 6.031709 5.593301 2.745061 3.459273 34 H 4.752291 2.555676 4.535978 2.444770 1.988623 35 H 8.057006 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164330 7.683781 5.207579 5.092114 38 H 4.391922 10.864421 8.823592 7.149758 7.046616 39 H 6.745894 12.860025 10.478316 9.429527 9.316710 40 H 7.153216 11.643191 8.231981 9.042259 9.004986 41 H 4.964349 9.363080 5.957907 6.598403 6.596516 42 H 4.924981 6.232507 2.333622 3.303745 4.066248 43 H 3.900415 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014569 6.941518 6.032877 0.000000 10 N 15.565823 14.369766 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531193 12 C 1.320407 2.208045 1.347412 6.796470 14.315423 13 C 3.595852 2.432227 1.441545 4.672798 12.111050 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649678 12.066933 16 C 4.494832 3.862989 3.571513 5.576882 12.913332 17 C 5.211341 4.490627 4.564288 6.614755 13.696631 18 C 5.916268 4.716985 5.058540 6.857720 13.673019 19 C 5.891118 4.249522 4.619972 6.147191 12.909622 20 C 5.220410 3.514642 3.596923 5.048990 12.122313 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850235 1.341384 8.902515 23 C 8.458728 7.972392 6.809353 2.306046 7.773525 24 C 8.870984 8.025436 7.000421 1.339857 6.859776 25 C 10.293289 9.334204 8.364091 2.437734 5.388475 26 C 11.284652 10.497428 9.447302 3.717824 4.831630 27 C 12.604315 11.720443 10.715318 4.859427 3.508404 28 C 13.016710 11.907751 11.018734 5.060873 2.592660 29 C 12.174540 10.901873 10.111782 4.216135 3.510808 30 C 10.805629 9.580209 8.760985 2.831091 4.832448 31 C 14.420691 13.259430 12.400945 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582671 14.003393 34 H 4.305894 4.218043 3.692687 5.782718 13.141486 35 H 6.755701 5.620036 6.071330 7.777068 14.334174 36 H 6.287981 4.768023 4.186308 2.555839 9.728228 37 H 9.172985 8.867973 7.653215 3.343001 7.712458 38 H 11.127907 10.554934 9.419922 4.077540 5.630212 39 H 13.398766 12.623522 11.570676 5.822841 3.490125 40 H 12.675673 11.249443 10.565014 4.854161 3.493736 41 H 10.216305 8.837352 8.123587 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985971 43 H 3.978142 3.230267 2.077207 4.557010 11.819889 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362756 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271770 5.756928 5.124989 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861068 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838993 5.521062 3.569081 2.569769 3.619823 23 C 8.822640 7.171286 5.628098 4.733370 5.849134 24 C 9.028175 7.603023 5.678259 4.793892 5.765767 25 C 10.392044 9.027907 6.997615 6.163234 7.040830 26 C 11.497053 9.992711 8.115885 7.297790 8.250204 27 C 12.763919 11.316022 9.351895 8.557746 9.446309 28 C 13.032821 11.759546 9.612706 8.841934 9.599239 29 C 12.075619 10.958812 8.695184 7.937881 8.588064 30 C 10.732328 9.589075 7.354140 6.564346 7.257469 31 C 14.406600 13.167402 10.985184 10.236566 10.953092 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645554 7.885972 6.538920 5.679022 6.811413 38 H 11.467104 9.825393 8.158854 7.344660 8.389088 39 H 13.629053 12.098287 10.231577 9.445043 10.377943 40 H 12.468674 11.501540 9.148512 8.431837 8.959592 41 H 10.031620 9.050663 6.721149 5.953509 6.521999 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983976 4.269159 2.997266 22 C 4.494695 5.664280 6.085209 5.482615 4.292115 23 C 6.438193 7.627959 8.226866 7.786927 6.663115 24 C 6.546292 7.628628 7.996231 7.389757 6.305838 25 C 7.851460 8.844167 9.091495 8.425196 7.419270 26 C 8.971470 9.999840 10.340911 9.744410 8.730625 27 C 10.197264 11.162492 11.412446 10.772580 9.815306 28 C 10.436834 11.301124 11.380246 10.647151 9.770813 29 C 9.498066 10.298789 10.263141 9.458791 8.623680 30 C 8.172628 9.030993 9.063679 8.277000 7.373233 31 C 11.796526 12.612675 12.630419 11.878252 11.054365 32 H 5.019125 5.267993 5.524103 5.423184 5.115720 33 H 4.320199 5.469374 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689138 37 H 7.295575 8.490845 9.168640 8.799753 7.691588 38 H 9.014664 10.111190 10.590595 10.082403 9.026387 39 H 11.077582 12.066657 12.377253 11.780129 10.812035 40 H 9.915038 10.618374 10.442249 9.574048 8.829551 41 H 7.509174 8.299785 8.218582 7.358158 6.492679 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550581 4.972097 3.758265 2.422573 30 C 5.108505 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697081 4.225771 32 H 6.611919 7.820586 9.862207 10.023060 11.367625 33 H 4.657975 5.281869 6.618388 7.223214 8.667980 34 H 3.876920 4.599330 6.246390 6.584636 7.954140 35 H 6.016418 7.075051 9.163555 8.899608 9.932467 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879656 5.060369 4.654631 3.405784 40 H 6.955105 6.191890 5.917568 4.626287 3.406673 41 H 4.477456 3.776346 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102215 5.911078 7.105124 43 H 2.769089 3.485392 5.213513 5.386457 6.700245 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504148 13.754805 13.975427 12.974612 11.645443 33 H 9.518886 10.870268 11.429836 10.739391 9.370655 34 H 8.958994 10.240250 10.620556 9.795375 8.450047 35 H 11.177420 12.202398 12.116716 10.983390 9.839437 36 H 6.256684 7.328339 7.316421 6.222816 4.923655 37 H 2.888582 4.222474 5.271523 5.309545 4.319710 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309305 9.459303 9.569010 8.549021 7.262263 43 H 7.710109 8.960132 9.318274 8.507798 7.182841 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848285 4.165003 0.000000 34 H 12.007164 5.231224 3.863901 0.000000 35 H 13.322945 6.174352 7.359773 4.265505 0.000000 36 H 8.633609 6.800868 5.438370 4.512120 5.830692 37 H 6.603565 10.700540 7.227253 6.994572 10.089693 38 H 4.578616 12.503844 9.247989 8.872532 11.455953 39 H 2.673208 14.639037 11.586619 11.052220 13.168242 40 H 2.675695 13.317645 11.369116 10.312958 11.104175 41 H 4.596226 10.899088 8.944096 7.901003 8.981271 42 H 10.891999 4.586983 3.832677 4.533059 6.145959 43 H 10.692602 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613384 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545358 6.334781 4.961249 4.306299 0.000000 41 H 4.113440 4.803567 4.303037 4.959897 2.478970 42 H 2.677659 7.076572 8.482671 10.392356 8.886116 43 H 3.315434 6.043047 7.672744 9.782180 9.039118 41 42 43 41 H 0.000000 42 H 6.522837 0.000000 43 H 6.670697 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149110 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708268489 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2152 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1772 1234. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000327 0.000000023 0.000000066 2 9 -0.000001239 -0.000000325 0.000000572 3 9 -0.000000610 0.000000017 -0.000000224 4 8 -0.000000318 -0.000000020 -0.000000076 5 1 -0.000000324 -0.000000084 0.000000144 6 7 -0.000001104 0.000000053 -0.000000668 7 7 -0.000001037 0.000000018 -0.000000620 8 7 -0.000000762 0.000000096 -0.000000578 9 7 0.000000408 0.000000043 0.000000068 10 7 0.000001964 0.000000116 0.000000454 11 6 -0.000001232 0.000000017 -0.000000687 12 6 -0.000000806 0.000000072 -0.000000566 13 6 -0.000000463 0.000000081 -0.000000531 14 6 -0.000000392 0.000000014 -0.000000181 15 6 -0.000000680 -0.000000124 0.000000008 16 6 -0.000000811 -0.000000161 0.000000243 17 6 -0.000001067 -0.000000210 0.000000392 18 6 -0.000001178 -0.000000251 0.000000347 19 6 -0.000001052 -0.000000159 0.000000096 20 6 -0.000000801 -0.000000137 -0.000000040 21 6 -0.000000113 0.000000013 -0.000000100 22 6 0.000000181 0.000000012 0.000000016 23 6 0.000000690 0.000000038 0.000000152 24 6 0.000000693 0.000000045 0.000000129 25 6 0.000000962 0.000000066 0.000000215 26 6 0.000001256 0.000000073 0.000000286 27 6 0.000001513 0.000000079 0.000000338 28 6 0.000001482 0.000000083 0.000000347 29 6 0.000001198 0.000000088 0.000000263 30 6 0.000000941 0.000000068 0.000000198 31 6 0.000001735 0.000000124 0.000000454 32 1 -0.000001482 0.000000016 -0.000000739 33 1 -0.000000618 0.000000059 -0.000000525 34 1 -0.000000769 -0.000000165 0.000000262 35 1 -0.000001342 -0.000000317 0.000000501 36 1 -0.000000156 0.000000020 -0.000000129 37 1 0.000000884 0.000000058 0.000000212 38 1 0.000001294 0.000000092 0.000000280 39 1 0.000001745 0.000000112 0.000000400 40 1 0.000001159 0.000000079 0.000000278 41 1 0.000000704 0.000000044 0.000000160 42 1 -0.000000509 0.000000096 -0.000000597 43 1 -0.000000275 0.000000137 -0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001964 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 84 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 84 DE= -1.96D-11 DEPred=-2.13D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00047 0.00314 0.00423 0.00601 0.00838 Eigenvalues --- 0.01185 0.01513 0.01545 0.01696 0.01787 Eigenvalues --- 0.01823 0.01879 0.01919 0.02037 0.02064 Eigenvalues --- 0.02076 0.02093 0.02128 0.02132 0.02170 Eigenvalues --- 0.02174 0.02182 0.02202 0.02210 0.02234 Eigenvalues --- 0.02324 0.02389 0.02448 0.02469 0.02515 Eigenvalues --- 0.02530 0.03951 0.04663 0.04767 0.05477 Eigenvalues --- 0.05707 0.06280 0.06581 0.07241 0.07379 Eigenvalues --- 0.07637 0.08382 0.09421 0.12022 0.12624 Eigenvalues --- 0.15008 0.15743 0.15866 0.15894 0.15978 Eigenvalues --- 0.15991 0.16005 0.16007 0.16046 0.16095 Eigenvalues --- 0.16232 0.16543 0.18802 0.20840 0.22032 Eigenvalues --- 0.22661 0.22940 0.23089 0.23610 0.23779 Eigenvalues --- 0.23912 0.24306 0.24436 0.24783 0.24969 Eigenvalues --- 0.25059 0.25174 0.25540 0.25813 0.26214 Eigenvalues --- 0.27395 0.28693 0.31769 0.33446 0.34311 Eigenvalues --- 0.34395 0.34712 0.34978 0.35221 0.35326 Eigenvalues --- 0.35357 0.35385 0.35446 0.35569 0.35787 Eigenvalues --- 0.35868 0.35968 0.36419 0.36882 0.39852 Eigenvalues --- 0.40344 0.40718 0.41329 0.41809 0.42403 Eigenvalues --- 0.43026 0.43745 0.44621 0.45549 0.45714 Eigenvalues --- 0.46357 0.46508 0.46760 0.46970 0.48876 Eigenvalues --- 0.49292 0.50154 0.51465 0.51763 0.52180 Eigenvalues --- 0.53391 0.54312 0.54531 0.55802 0.57011 Eigenvalues --- 0.59809 0.66547 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.59433373D-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: 0.65997 0.34003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 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 3.35106 0.00000 -0.00000 0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 0.00000 -0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 -0.00000 0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 0.00000 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1.78535 0.00000 -0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 0.00000 2.25519 A8 1.95856 -0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 0.00000 2.15118 A11 2.12106 0.00000 -0.00000 0.00000 -0.00000 2.12106 A12 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 -0.00000 0.00000 -0.00000 2.21581 A14 2.14171 0.00000 0.00000 -0.00000 0.00000 2.14171 A15 1.95995 0.00000 -0.00000 0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 0.00000 -0.00000 0.00000 1.90805 A18 1.92079 -0.00000 -0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 0.00000 0.00000 -0.00000 0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 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-0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.243134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190080 5.349957 7.722739 2 9 0 -0.346563 7.424124 1.450544 3 9 0 2.945772 10.164499 4.810110 4 8 0 2.716805 5.927495 5.037833 5 1 0 1.769453 5.740042 4.989397 6 7 0 5.184292 6.078384 1.635294 7 7 0 4.918870 8.143406 2.522917 8 7 0 4.749766 7.192668 3.469665 9 7 0 1.877534 7.722022 8.748460 10 7 0 -0.094218 9.155845 15.951769 11 6 0 5.177050 7.424503 1.445420 12 6 0 4.907401 5.971743 2.921930 13 6 0 4.409613 7.546444 4.825094 14 6 0 2.907864 7.320051 5.132565 15 6 0 2.009286 8.103230 4.116311 16 6 0 1.192926 7.401869 3.223029 17 6 0 0.433629 8.113242 2.305090 18 6 0 0.410124 9.510208 2.292658 19 6 0 1.248927 10.190770 3.153993 20 6 0 2.043156 9.495835 4.024220 21 6 0 2.555600 7.840712 6.469946 22 6 0 2.199207 7.118595 7.594462 23 6 0 1.758212 5.498296 9.347337 24 6 0 1.637115 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078296 6.427243 12.140656 27 6 0 0.727808 6.896011 13.397103 28 6 0 0.562308 8.272385 13.604355 29 6 0 0.751946 9.170816 12.544489 30 6 0 1.101809 8.691518 11.292748 31 6 0 0.200315 8.759816 14.899014 32 1 0 5.373552 7.889664 0.488791 33 1 0 4.812873 5.059328 3.492471 34 1 0 1.173327 6.319310 3.182825 35 1 0 -0.308285 10.011704 1.644779 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603943 4.615615 9.953053 38 1 0 1.206810 5.359113 12.003170 39 1 0 0.583128 6.203138 14.218652 40 1 0 0.623815 10.235383 12.707510 41 1 0 1.249811 9.378444 10.467180 42 1 0 4.665285 8.594505 4.965617 43 1 0 4.990891 6.931025 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453890 4.581669 0.966934 0.000000 6 N 6.822969 5.695217 5.637975 4.205773 4.798500 7 N 6.502907 5.421451 3.634445 4.010505 4.666745 8 N 5.294924 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635112 4.755779 4.206359 4.250939 10 N 9.349852 14.606440 11.592907 11.723400 11.632480 11 C 7.254686 5.523615 4.879274 4.604266 5.197008 12 C 5.551416 5.646107 4.999242 3.045934 3.764946 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540872 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347812 3.636403 2.790968 2.492811 17 C 6.330228 1.346786 4.098005 4.178310 3.823874 18 C 7.068360 2.373495 3.632516 5.068787 4.830562 19 C 6.722550 3.619622 2.371223 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812958 2.882235 2.395273 2.687539 22 C 1.773307 6.657478 4.193746 2.867573 2.978500 23 C 1.687552 8.396322 6.615904 4.435643 4.364654 24 C 2.561937 8.533845 6.079128 4.901184 4.869136 25 C 3.993163 9.758231 7.082281 6.360725 6.305101 26 C 4.681303 10.830627 8.437502 7.306473 7.217371 27 C 6.060274 12.006392 9.451922 8.647052 8.550486 28 C 6.766360 12.217230 9.305898 9.139237 9.060213 29 C 6.317948 11.284205 8.100673 8.410094 8.359722 30 C 5.009524 10.028612 6.898875 7.026521 6.992082 31 C 8.190557 13.525697 10.549723 10.563979 10.477678 32 H 8.301483 5.819055 5.453695 5.621583 6.153524 33 H 4.985848 6.031708 5.593301 2.745061 3.459272 34 H 4.752289 2.555676 4.535978 2.444770 1.988622 35 H 8.057004 2.595142 4.542197 6.111035 5.809523 36 H 3.760362 6.100565 2.211803 3.376381 3.650222 37 H 2.420148 9.164325 7.683781 5.207579 5.092113 38 H 4.391923 10.864398 8.823595 7.149759 7.046608 39 H 6.745895 12.860004 10.478317 9.429527 9.316704 40 H 7.153217 11.643199 8.231976 9.042259 9.004990 41 H 4.964349 9.363093 5.957903 6.598403 6.596522 42 H 4.924983 6.232508 2.333622 3.303745 4.066247 43 H 3.900418 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595853 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377074 15 C 4.509557 3.317559 2.959309 4.649676 12.066930 16 C 4.494832 3.862990 3.571513 5.576879 12.913327 17 C 5.211340 4.490628 4.564289 6.614752 13.696624 18 C 5.916267 4.716986 5.058540 6.857717 13.673012 19 C 5.891117 4.249522 4.619972 6.147189 12.909616 20 C 5.220409 3.514642 3.596922 5.048989 12.122309 21 C 5.778380 4.610391 3.773064 2.380229 9.932577 22 C 6.745699 5.845286 4.850236 1.341384 8.902515 23 C 8.458731 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000423 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284659 10.497434 9.447309 3.717825 4.831630 27 C 12.604321 11.720448 10.715324 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174537 10.901868 10.111779 4.216134 3.510809 30 C 10.805626 9.580205 8.760981 2.831090 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582673 14.003397 34 H 4.305895 4.218044 3.692688 5.782716 13.141482 35 H 6.755701 5.620036 6.071330 7.777065 14.334165 36 H 6.287981 4.768023 4.186307 2.555839 9.728227 37 H 9.172988 8.867974 7.653217 3.343001 7.712460 38 H 11.127918 10.554945 9.419935 4.077541 5.630212 39 H 13.398775 12.623530 11.570686 5.822842 3.490125 40 H 12.675668 11.249436 10.565007 4.854160 3.493737 41 H 10.216298 8.837343 8.123578 2.468150 5.651255 42 H 4.206100 2.496913 2.051867 4.779403 11.985972 43 H 3.978142 3.230267 2.077207 4.557012 11.819893 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566392 0.000000 16 C 4.362757 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741322 3.840001 2.400691 18 C 5.271770 5.756927 5.124989 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861069 2.421162 20 C 4.556524 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495896 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619822 23 C 8.822642 7.171289 5.628100 4.733370 5.849132 24 C 9.028177 7.603026 5.678262 4.793892 5.765765 25 C 10.392045 9.027909 6.997617 6.163234 7.040828 26 C 11.497059 9.992718 8.115893 7.297791 8.250199 27 C 12.763924 11.316029 9.351902 8.557747 9.446304 28 C 13.032821 11.759548 9.612708 8.841934 9.599236 29 C 12.075615 10.958810 8.695181 7.937880 8.588064 30 C 10.732324 9.589072 7.354135 6.564344 7.257469 31 C 14.406600 13.167404 10.985186 10.236565 10.953089 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759278 3.830986 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888686 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885975 6.538922 5.679022 6.811411 38 H 11.467114 9.825406 8.158868 7.344663 8.389081 39 H 13.629061 12.098297 10.231587 9.445045 10.377937 40 H 12.468667 11.501535 9.148504 8.431834 8.959593 41 H 10.031612 9.050656 6.721138 5.953506 6.522002 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381540 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548511 4.682206 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085207 5.482614 4.292114 23 C 6.438190 7.627956 8.226863 7.786925 6.663113 24 C 6.546289 7.628623 7.996226 7.389754 6.305837 25 C 7.851456 8.844162 9.091489 8.425192 7.419268 26 C 8.971461 9.999827 10.340899 9.744401 8.730620 27 C 10.197255 11.162479 11.412434 10.772572 9.815302 28 C 10.436830 11.301119 11.380240 10.647146 9.770809 29 C 9.498066 10.298791 10.263142 9.458791 8.623679 30 C 8.172630 9.030995 9.063681 8.277001 7.373233 31 C 11.796522 12.612669 12.630412 11.878246 11.054362 32 H 5.019126 5.267994 5.524103 5.423184 5.115719 33 H 4.320198 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851589 3.900913 2.689138 37 H 7.295572 8.490841 9.168637 8.799751 7.691587 38 H 9.014651 10.111172 10.590578 10.082391 9.026382 39 H 11.077569 12.066641 12.377236 11.780118 10.812029 40 H 9.915043 10.618380 10.442255 9.574050 8.829551 41 H 7.509182 8.299796 8.218592 7.358164 6.492681 42 H 4.064022 5.021646 5.107800 4.183485 2.928171 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733106 3.021235 2.508956 1.401779 27 C 7.226257 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108503 4.166017 3.796335 2.479280 1.402422 31 C 8.800074 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862209 10.023061 11.367626 33 H 4.657975 5.281871 6.618391 7.223217 8.667983 34 H 3.876919 4.599328 6.246387 6.584633 7.954137 35 H 6.016417 7.075049 9.163550 8.899603 9.932461 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081581 2.238262 2.943200 38 H 6.212418 4.849468 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955102 6.191889 5.917569 4.626287 3.406673 41 H 4.477453 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213517 5.386461 6.700249 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504153 13.754810 13.975427 12.974608 11.645439 33 H 9.518895 10.870276 11.429840 10.739390 9.370653 34 H 8.958985 10.240241 10.620552 9.795377 8.450050 35 H 11.177405 12.202382 12.116708 10.983390 9.839439 36 H 6.256686 7.328340 7.316420 6.222813 4.923653 37 H 2.888582 4.222475 5.271525 5.309547 4.319712 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309314 9.459311 9.569012 8.549016 7.262257 43 H 7.710122 8.960144 9.318278 8.507794 7.182836 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848289 4.165003 0.000000 34 H 12.007160 5.231225 3.863901 0.000000 35 H 13.322936 6.174352 7.359772 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830691 37 H 6.603567 10.700542 7.227257 6.994569 10.089688 38 H 4.578616 12.503853 9.248003 8.872518 11.455932 39 H 2.673208 14.639044 11.586630 11.052208 13.168222 40 H 2.675695 13.317638 11.369112 10.312963 11.104182 41 H 4.596226 10.899080 8.944090 7.901011 8.981283 42 H 10.892000 4.586983 3.832677 4.533060 6.145959 43 H 10.692606 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613387 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545355 6.334783 4.961249 4.306299 0.000000 41 H 4.113436 4.803569 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482686 10.392368 8.886106 43 H 3.315434 6.043050 7.672765 9.782196 9.039108 41 42 43 41 H 0.000000 42 H 6.522823 0.000000 43 H 6.670684 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708768107 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000020 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2444 2051. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2843 2597. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000354 -0.000000005 -0.000000053 2 9 -0.000001218 -0.000000294 0.000000602 3 9 -0.000000694 -0.000000078 -0.000000310 4 8 -0.000000277 -0.000000023 -0.000000086 5 1 -0.000000355 -0.000000076 0.000000154 6 7 -0.000001109 0.000000045 -0.000000624 7 7 -0.000001033 0.000000082 -0.000000673 8 7 -0.000000753 0.000000051 -0.000000579 9 7 0.000000388 0.000000164 0.000000130 10 7 0.000001961 0.000000120 0.000000467 11 6 -0.000001234 0.000000031 -0.000000675 12 6 -0.000000800 0.000000029 -0.000000600 13 6 -0.000000495 0.000000079 -0.000000513 14 6 -0.000000340 -0.000000047 -0.000000275 15 6 -0.000000712 0.000000081 -0.000000018 16 6 -0.000000859 -0.000000217 0.000000208 17 6 -0.000001066 -0.000000163 0.000000361 18 6 -0.000001016 0.000000077 0.000000501 19 6 -0.000001022 -0.000000940 0.000000147 20 6 -0.000000867 0.000000270 -0.000000126 21 6 -0.000000070 0.000000061 -0.000000206 22 6 0.000000169 -0.000000074 0.000000036 23 6 0.000000657 0.000000065 0.000000266 24 6 0.000000675 -0.000000049 0.000000247 25 6 0.000000963 0.000000077 0.000000208 26 6 0.000001280 0.000000098 0.000000236 27 6 0.000001543 -0.000000008 0.000000331 28 6 0.000001497 0.000000082 0.000000284 29 6 0.000001191 0.000000142 0.000000192 30 6 0.000000931 0.000000015 0.000000189 31 6 0.000001698 0.000000171 0.000000580 32 1 -0.000001482 0.000000014 -0.000000732 33 1 -0.000000619 0.000000072 -0.000000526 34 1 -0.000000767 -0.000000189 0.000000265 35 1 -0.000001344 -0.000000355 0.000000510 36 1 -0.000000160 0.000000091 -0.000000116 37 1 0.000000875 0.000000022 0.000000229 38 1 0.000001316 0.000000083 0.000000290 39 1 0.000001760 0.000000107 0.000000434 40 1 0.000001132 0.000000090 0.000000288 41 1 0.000000682 0.000000055 0.000000149 42 1 -0.000000509 0.000000122 -0.000000592 43 1 -0.000000269 0.000000123 -0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 RMS 0.000000629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000060 Search for a local minimum. Step number 85 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 85 DE= -2.41D-11 DEPred=-4.24D-12 R= 5.68D+00 Trust test= 5.68D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00053 0.00304 0.00423 0.00579 0.00821 Eigenvalues --- 0.01186 0.01511 0.01543 0.01691 0.01787 Eigenvalues --- 0.01824 0.01896 0.01922 0.02036 0.02064 Eigenvalues --- 0.02072 0.02077 0.02128 0.02133 0.02169 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02256 Eigenvalues --- 0.02322 0.02389 0.02442 0.02467 0.02513 Eigenvalues --- 0.02535 0.03961 0.04662 0.04760 0.05476 Eigenvalues --- 0.05680 0.06311 0.06576 0.07171 0.07366 Eigenvalues --- 0.07617 0.08381 0.09398 0.11578 0.12608 Eigenvalues --- 0.15027 0.15740 0.15834 0.15888 0.15979 Eigenvalues --- 0.15990 0.16006 0.16008 0.16043 0.16090 Eigenvalues --- 0.16223 0.16545 0.18780 0.20943 0.22030 Eigenvalues --- 0.22659 0.22884 0.23067 0.23604 0.23774 Eigenvalues --- 0.23902 0.24272 0.24433 0.24765 0.24981 Eigenvalues --- 0.25065 0.25167 0.25560 0.25813 0.26182 Eigenvalues --- 0.27377 0.28688 0.31715 0.33425 0.34244 Eigenvalues --- 0.34388 0.34702 0.34979 0.35219 0.35328 Eigenvalues --- 0.35357 0.35388 0.35446 0.35568 0.35783 Eigenvalues --- 0.35865 0.35969 0.36421 0.36889 0.39827 Eigenvalues --- 0.40357 0.40864 0.41548 0.41900 0.42406 Eigenvalues --- 0.42880 0.43666 0.44623 0.45536 0.45661 Eigenvalues --- 0.46438 0.46500 0.46742 0.46933 0.48847 Eigenvalues --- 0.49469 0.50341 0.51529 0.51891 0.52214 Eigenvalues --- 0.53264 0.54245 0.54603 0.55793 0.56996 Eigenvalues --- 0.59787 0.66473 1.26450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.99392668D-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: 0.43736 0.56264 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 -0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 -0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 -0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 -0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 -0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 -0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 -0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 -0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 -0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 -0.00000 0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 -0.00000 0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 -0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 -0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 -0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 0.00000 -0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13022 D41 1.99767 0.00000 -0.00000 -0.00000 -0.00000 1.99767 D42 -1.08741 0.00000 -0.00000 0.00000 -0.00000 -1.08741 D43 -2.18263 0.00000 -0.00000 0.00000 -0.00000 -2.18263 D44 1.01548 0.00000 -0.00000 0.00000 -0.00000 1.01548 D45 0.10745 0.00000 0.00000 0.00000 0.00000 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00000 0.00000 -1.94155 D48 1.20790 0.00000 0.00000 0.00000 0.00000 1.20790 D49 2.24219 0.00000 0.00000 0.00000 0.00000 2.24219 D50 -0.89155 0.00000 0.00000 0.00000 0.00000 -0.89155 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 -0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 -0.00000 0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 -0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 0.00000 -0.00000 0.00000 0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 0.00000 -0.00000 0.00000 0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 0.00000 -0.05739 D61 0.05874 0.00000 -0.00000 0.00000 0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 -0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 -0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 -0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 -0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 -0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 -0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D77 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-0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.396101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190076 5.349957 7.722738 2 9 0 -0.346560 7.424130 1.450539 3 9 0 2.945775 10.164500 4.810110 4 8 0 2.716801 5.927495 5.037832 5 1 0 1.769448 5.740044 4.989396 6 7 0 5.184291 6.078380 1.635296 7 7 0 4.918872 8.143403 2.522919 8 7 0 4.749766 7.192665 3.469666 9 7 0 1.877532 7.722022 8.748460 10 7 0 -0.094215 9.155844 15.951771 11 6 0 5.177052 7.424500 1.445422 12 6 0 4.907399 5.971740 2.921932 13 6 0 4.409611 7.546442 4.825096 14 6 0 2.907862 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116309 16 6 0 1.192926 7.401872 3.223026 17 6 0 0.433632 8.113247 2.305086 18 6 0 0.410129 9.510212 2.292655 19 6 0 1.248932 10.190773 3.153991 20 6 0 2.043159 9.495837 4.024220 21 6 0 2.555597 7.840712 6.469945 22 6 0 2.199204 7.118595 7.594461 23 6 0 1.758209 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078310 6.427244 12.140659 27 6 0 0.727823 6.896011 13.397107 28 6 0 0.562309 8.272384 13.604356 29 6 0 0.751934 9.170814 12.544487 30 6 0 1.101796 8.691517 11.292746 31 6 0 0.200317 8.759815 14.899015 32 1 0 5.373555 7.889660 0.488793 33 1 0 4.812869 5.059325 3.492472 34 1 0 1.173326 6.319313 3.182823 35 1 0 -0.308278 10.011710 1.644775 36 1 0 2.567368 8.918199 6.597740 37 1 0 1.603939 4.615615 9.953053 38 1 0 1.206836 5.359115 12.003176 39 1 0 0.583154 6.203139 14.218659 40 1 0 0.623791 10.235381 12.707505 41 1 0 1.249787 9.378442 10.467175 42 1 0 4.665285 8.594502 4.965618 43 1 0 4.990888 6.931022 5.516173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076524 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453891 4.581670 0.966934 0.000000 6 N 6.822967 5.695217 5.637976 4.205773 4.798501 7 N 6.502906 5.421450 3.634445 4.010505 4.666745 8 N 5.294923 5.486619 3.725987 2.862297 3.647188 9 N 2.603167 7.635115 4.755780 4.206359 4.250939 10 N 9.349852 14.606445 11.592909 11.723400 11.632480 11 C 7.254685 5.523614 4.879275 4.604266 5.197009 12 C 5.551414 5.646106 4.999242 3.045934 3.764947 13 C 4.259955 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466498 2.530703 16 C 5.045005 2.347813 3.636403 2.790968 2.492812 17 C 6.330231 1.346786 4.098005 4.178310 3.823875 18 C 7.068362 2.373495 3.632516 5.068787 4.830562 19 C 6.722552 3.619621 2.371222 4.886618 4.842379 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687538 22 C 1.773307 6.657480 4.193747 2.867573 2.978499 23 C 1.687552 8.396326 6.615905 4.435644 4.364655 24 C 2.561937 8.533849 6.079129 4.901184 4.869136 25 C 3.993163 9.758236 7.082282 6.360725 6.305101 26 C 4.681303 10.830637 8.437503 7.306473 7.217374 27 C 6.060274 12.006401 9.451922 8.647053 8.550488 28 C 6.766360 12.217235 9.305900 9.139238 9.060213 29 C 6.317947 11.284204 8.100675 8.410094 8.359720 30 C 5.009524 10.028611 6.898877 7.026521 6.992079 31 C 8.190557 13.525703 10.549724 10.563979 10.477678 32 H 8.301482 5.819055 5.453696 5.621583 6.153525 33 H 4.985846 6.031708 5.593301 2.745061 3.459273 34 H 4.752291 2.555676 4.535978 2.444769 1.988623 35 H 8.057006 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211804 3.376381 3.650222 37 H 2.420148 9.164329 7.683782 5.207579 5.092113 38 H 4.391923 10.864413 8.823595 7.149759 7.046612 39 H 6.745895 12.860018 10.478317 9.429528 9.316707 40 H 7.153217 11.643195 8.231979 9.042259 9.004987 41 H 4.964349 9.363086 5.957906 6.598403 6.596518 42 H 4.924982 6.232507 2.333622 3.303745 4.066248 43 H 3.900416 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565824 14.369766 13.532227 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531193 12 C 1.320407 2.208045 1.347412 6.796471 14.315424 13 C 3.595852 2.432227 1.441545 4.672799 12.111050 14 C 4.353707 3.395927 2.484767 3.781252 11.377075 15 C 4.509558 3.317559 2.959309 4.649678 12.066933 16 C 4.494831 3.862989 3.571513 5.576881 12.913330 17 C 5.211340 4.490628 4.564288 6.614754 13.696629 18 C 5.916267 4.716985 5.058540 6.857720 13.673017 19 C 5.891117 4.249522 4.619972 6.147191 12.909620 20 C 5.220409 3.514642 3.596922 5.048990 12.122312 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902516 23 C 8.458730 7.972393 6.809354 2.306046 7.773525 24 C 8.870985 8.025437 7.000422 1.339857 6.859777 25 C 10.293290 9.334205 8.364092 2.437734 5.388475 26 C 11.284655 10.497431 9.447305 3.717824 4.831630 27 C 12.604318 11.720445 10.715321 4.859427 3.508404 28 C 13.016711 11.907751 11.018735 5.060872 2.592660 29 C 12.174539 10.901871 10.111781 4.216134 3.510809 30 C 10.805628 9.580207 8.760983 2.831091 4.832449 31 C 14.420691 13.259430 12.400946 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582672 14.003395 34 H 4.305895 4.218043 3.692688 5.782718 13.141485 35 H 6.755701 5.620036 6.071330 7.777068 14.334171 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172987 8.867974 7.653216 3.343001 7.712459 38 H 11.127912 10.554939 9.419928 4.077540 5.630212 39 H 13.398770 12.623526 11.570681 5.822842 3.490125 40 H 12.675671 11.249440 10.565011 4.854160 3.493737 41 H 10.216301 8.837348 8.123583 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779402 11.985972 43 H 3.978142 3.230267 2.077207 4.557011 11.819890 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566393 0.000000 16 C 4.362756 3.991646 3.596469 2.567885 1.398679 17 C 4.869644 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124989 4.370419 2.804035 19 C 5.099176 5.589138 4.446906 3.861068 2.421162 20 C 4.556525 4.673132 3.168855 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430427 22 C 6.838994 5.521062 3.569081 2.569770 3.619823 23 C 8.822641 7.171288 5.628099 4.733370 5.849134 24 C 9.028176 7.603024 5.678260 4.793892 5.765767 25 C 10.392045 9.027908 6.997616 6.163234 7.040830 26 C 11.497056 9.992714 8.115888 7.297791 8.250202 27 C 12.763922 11.316025 9.351898 8.557747 9.446307 28 C 13.032821 11.759547 9.612707 8.841934 9.599238 29 C 12.075617 10.958811 8.695182 7.937880 8.588064 30 C 10.732326 9.589073 7.354138 6.564345 7.257469 31 C 14.406600 13.167403 10.985185 10.236566 10.953091 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502201 3.759278 3.830985 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888685 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645555 7.885974 6.538921 5.679022 6.811413 38 H 11.467109 9.825399 8.158861 7.344662 8.389086 39 H 13.629056 12.098292 10.231582 9.445044 10.377941 40 H 12.468670 11.501538 9.148508 8.431836 8.959593 41 H 10.031616 9.050659 6.721144 5.953508 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548512 4.682207 4.983977 4.269158 2.997266 22 C 4.494695 5.664280 6.085209 5.482615 4.292115 23 C 6.438192 7.627959 8.226866 7.786927 6.663115 24 C 6.546292 7.628627 7.996230 7.389757 6.305839 25 C 7.851459 8.844166 9.091494 8.425196 7.419270 26 C 8.971467 9.999836 10.340907 9.744407 8.730623 27 C 10.197261 11.162487 11.412442 10.772577 9.815305 28 C 10.436833 11.301123 11.380244 10.647150 9.770812 29 C 9.498066 10.298791 10.263142 9.458792 8.623680 30 C 8.172629 9.030995 9.063681 8.277001 7.373233 31 C 11.796525 12.612673 12.630417 11.878250 11.054365 32 H 5.019126 5.267994 5.524102 5.423183 5.115719 33 H 4.320198 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872305 3.399244 35 H 3.399374 2.142569 1.089659 2.175936 3.384839 36 H 3.946775 4.860829 4.851589 3.900913 2.689139 37 H 7.295575 8.490844 9.168640 8.799753 7.691589 38 H 9.014659 10.111183 10.590589 10.082399 9.026386 39 H 11.077577 12.066651 12.377247 11.780125 10.812033 40 H 9.915041 10.618377 10.442252 9.574050 8.829551 41 H 7.509178 8.299790 8.218587 7.358162 6.492680 42 H 4.064021 5.021646 5.107799 4.183485 2.928171 43 H 4.461472 5.698887 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795013 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611919 7.820586 9.862208 10.023060 11.367625 33 H 4.657975 5.281870 6.618389 7.223215 8.667981 34 H 3.876919 4.599330 6.246390 6.584636 7.954139 35 H 6.016418 7.075051 9.163554 8.899607 9.932465 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943199 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955104 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894955 6.102216 5.911079 7.105124 43 H 2.769089 3.485393 5.213514 5.386459 6.700246 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717565 2.451072 1.429955 2.452958 3.717863 32 H 12.504150 13.754807 13.975427 12.974610 11.645441 33 H 9.518890 10.870271 11.429838 10.739390 9.370654 34 H 8.958991 10.240247 10.620555 9.795376 8.450049 35 H 11.177415 12.202392 12.116714 10.983391 9.839439 36 H 6.256685 7.328339 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309546 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309309 9.459307 9.569011 8.549018 7.262260 43 H 7.710115 8.960137 9.318275 8.507796 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848287 4.165003 0.000000 34 H 12.007163 5.231225 3.863900 0.000000 35 H 13.322942 6.174352 7.359772 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512120 5.830692 37 H 6.603566 10.700541 7.227255 6.994571 10.089692 38 H 4.578616 12.503848 9.247996 8.872527 11.455945 39 H 2.673208 14.639040 11.586625 11.052216 13.168235 40 H 2.675695 13.317642 11.369114 10.312961 11.104178 41 H 4.596226 10.899084 8.944093 7.901007 8.981277 42 H 10.892000 4.586983 3.832677 4.533059 6.145959 43 H 10.692604 5.132248 2.762301 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613385 2.216639 0.000000 39 H 8.329889 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113438 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076573 8.482678 10.392361 8.886111 43 H 3.315434 6.043048 7.672753 9.782187 9.039113 41 42 43 41 H 0.000000 42 H 6.522831 0.000000 43 H 6.670691 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707873039 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000011 0.000006 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3404 2701. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2132 408. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 0.000000054 0.000000115 2 9 -0.000001251 -0.000000344 0.000000551 3 9 -0.000000622 0.000000001 -0.000000228 4 8 -0.000000355 -0.000000008 -0.000000079 5 1 -0.000000289 -0.000000081 0.000000141 6 7 -0.000001101 0.000000022 -0.000000644 7 7 -0.000001037 0.000000055 -0.000000644 8 7 -0.000000753 0.000000047 -0.000000597 9 7 0.000000415 -0.000000025 0.000000050 10 7 0.000001958 0.000000123 0.000000478 11 6 -0.000001236 0.000000044 -0.000000679 12 6 -0.000000811 0.000000060 -0.000000562 13 6 -0.000000470 0.000000082 -0.000000478 14 6 -0.000000409 -0.000000018 -0.000000119 15 6 -0.000000623 -0.000000134 0.000000073 16 6 -0.000000821 -0.000000169 0.000000221 17 6 -0.000001095 -0.000000299 0.000000382 18 6 -0.000001236 -0.000000349 0.000000276 19 6 -0.000000975 0.000000136 0.000000176 20 6 -0.000000762 -0.000000209 -0.000000016 21 6 -0.000000142 -0.000000005 -0.000000030 22 6 0.000000203 0.000000052 -0.000000034 23 6 0.000000699 0.000000054 0.000000097 24 6 0.000000696 0.000000092 0.000000102 25 6 0.000000967 0.000000059 0.000000213 26 6 0.000001269 0.000000089 0.000000274 27 6 0.000001514 0.000000138 0.000000363 28 6 0.000001481 0.000000092 0.000000346 29 6 0.000001177 0.000000059 0.000000307 30 6 0.000000924 0.000000056 0.000000221 31 6 0.000001764 0.000000083 0.000000345 32 1 -0.000001482 0.000000018 -0.000000745 33 1 -0.000000616 0.000000079 -0.000000534 34 1 -0.000000772 -0.000000171 0.000000265 35 1 -0.000001377 -0.000000293 0.000000471 36 1 -0.000000153 -0.000000018 -0.000000140 37 1 0.000000888 0.000000070 0.000000202 38 1 0.000001292 0.000000092 0.000000282 39 1 0.000001745 0.000000117 0.000000388 40 1 0.000001165 0.000000058 0.000000272 41 1 0.000000706 0.000000044 0.000000163 42 1 -0.000000503 0.000000096 -0.000000606 43 1 -0.000000283 0.000000150 -0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001958 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000027 Search for a local minimum. Step number 86 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 86 DE= 2.73D-11 DEPred=-4.40D-12 R=-6.21D+00 Trust test=-6.21D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00313 0.00423 0.00599 0.00835 Eigenvalues --- 0.01185 0.01512 0.01545 0.01696 0.01787 Eigenvalues --- 0.01822 0.01884 0.01918 0.02036 0.02064 Eigenvalues --- 0.02076 0.02092 0.02128 0.02133 0.02170 Eigenvalues --- 0.02174 0.02182 0.02202 0.02210 0.02229 Eigenvalues --- 0.02324 0.02389 0.02448 0.02468 0.02515 Eigenvalues --- 0.02530 0.03952 0.04664 0.04767 0.05475 Eigenvalues --- 0.05706 0.06269 0.06582 0.07234 0.07374 Eigenvalues --- 0.07625 0.08382 0.09419 0.12021 0.12619 Eigenvalues --- 0.14994 0.15730 0.15874 0.15898 0.15978 Eigenvalues --- 0.15991 0.16006 0.16007 0.16045 0.16096 Eigenvalues --- 0.16230 0.16544 0.18809 0.20810 0.22032 Eigenvalues --- 0.22664 0.22943 0.23087 0.23635 0.23784 Eigenvalues --- 0.23917 0.24299 0.24438 0.24792 0.24968 Eigenvalues --- 0.25057 0.25178 0.25552 0.25814 0.26212 Eigenvalues --- 0.27398 0.28689 0.31739 0.33437 0.34323 Eigenvalues --- 0.34393 0.34709 0.34977 0.35222 0.35325 Eigenvalues --- 0.35358 0.35385 0.35446 0.35571 0.35791 Eigenvalues --- 0.35871 0.35966 0.36426 0.36892 0.39845 Eigenvalues --- 0.40358 0.40796 0.41287 0.41840 0.42405 Eigenvalues --- 0.43090 0.43776 0.44646 0.45553 0.45633 Eigenvalues --- 0.46352 0.46513 0.46769 0.46994 0.48823 Eigenvalues --- 0.49379 0.50173 0.51476 0.51700 0.52175 Eigenvalues --- 0.53395 0.54312 0.54593 0.55820 0.57013 Eigenvalues --- 0.59820 0.66550 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.57215905D-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: 0.65340 0.34660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000308 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 -0.00000 0.00000 2.59068 R5 1.82724 -0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 -0.00000 -0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 -0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 -0.00000 0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 0.00000 -0.00000 0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 -0.00000 0.00000 2.63817 R25 2.62202 0.00000 -0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 0.00000 -0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 -0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 -0.00000 0.00000 -0.00000 2.05055 R33 2.65114 -0.00000 0.00000 -0.00000 0.00000 2.65114 R34 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R35 2.78084 -0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 -0.00000 0.00000 -0.00000 2.61933 R39 2.04956 -0.00000 -0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 -0.00000 -0.00000 0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 -0.00000 0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 -0.00000 0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 -0.00000 0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 -0.00000 -0.00000 -0.00000 2.61779 R45 2.04954 -0.00000 -0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 -0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 0.00000 0.00000 1.90484 A3 1.78744 -0.00000 -0.00000 0.00000 -0.00000 1.78744 A4 1.78535 -0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 0.00000 2.01093 A10 2.15118 0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 0.00000 -0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 -0.00000 -0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 0.00000 1.91329 A21 1.83642 0.00000 0.00000 0.00000 0.00000 1.83642 A22 1.95282 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-0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.855557D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190078 5.349957 7.722739 2 9 0 -0.346562 7.424128 1.450542 3 9 0 2.945775 10.164500 4.810110 4 8 0 2.716803 5.927495 5.037833 5 1 0 1.769451 5.740043 4.989397 6 7 0 5.184291 6.078381 1.635295 7 7 0 4.918871 8.143404 2.522917 8 7 0 4.749766 7.192666 3.469665 9 7 0 1.877533 7.722022 8.748460 10 7 0 -0.094217 9.155844 15.951770 11 6 0 5.177051 7.424501 1.445421 12 6 0 4.907400 5.971741 2.921931 13 6 0 4.409612 7.546443 4.825095 14 6 0 2.907863 7.320051 5.132565 15 6 0 2.009286 8.103231 4.116310 16 6 0 1.192926 7.401871 3.223028 17 6 0 0.433630 8.113245 2.305088 18 6 0 0.410127 9.510211 2.292657 19 6 0 1.248930 10.190772 3.153992 20 6 0 2.043158 9.495836 4.024220 21 6 0 2.555599 7.840712 6.469945 22 6 0 2.199205 7.118595 7.594461 23 6 0 1.758210 5.498296 9.347336 24 6 0 1.637114 6.842512 9.730233 25 6 0 1.268095 7.316332 11.073659 26 6 0 1.078305 6.427244 12.140658 27 6 0 0.727817 6.896011 13.397105 28 6 0 0.562308 8.272384 13.604355 29 6 0 0.751938 9.170815 12.544488 30 6 0 1.101801 8.691517 11.292747 31 6 0 0.200315 8.759815 14.899014 32 1 0 5.373553 7.889661 0.488792 33 1 0 4.812871 5.059326 3.492472 34 1 0 1.173326 6.319312 3.182824 35 1 0 -0.308281 10.011708 1.644778 36 1 0 2.567370 8.918199 6.597740 37 1 0 1.603940 4.615615 9.953053 38 1 0 1.206827 5.359114 12.003174 39 1 0 0.583144 6.203139 14.218656 40 1 0 0.623799 10.235382 12.707507 41 1 0 1.249796 9.378443 10.467177 42 1 0 4.665286 8.594503 4.965617 43 1 0 4.990890 6.931023 5.516172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076522 0.000000 3 F 5.677526 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792893 4.453890 4.581670 0.966934 0.000000 6 N 6.822968 5.695218 5.637976 4.205773 4.798501 7 N 6.502907 5.421451 3.634444 4.010505 4.666745 8 N 5.294923 5.486619 3.725986 2.862297 3.647187 9 N 2.603167 7.635113 4.755780 4.206359 4.250939 10 N 9.349852 14.606441 11.592909 11.723400 11.632480 11 C 7.254685 5.523615 4.879274 4.604266 5.197009 12 C 5.551415 5.646107 4.999242 3.045934 3.764947 13 C 4.259956 5.832989 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540873 3.621812 2.367952 2.466498 2.530703 16 C 5.045003 2.347813 3.636403 2.790968 2.492812 17 C 6.330229 1.346786 4.098005 4.178310 3.823874 18 C 7.068361 2.373495 3.632516 5.068787 4.830562 19 C 6.722551 3.619621 2.371222 4.886618 4.842379 20 C 5.557781 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812959 2.882235 2.395273 2.687538 22 C 1.773307 6.657479 4.193747 2.867573 2.978499 23 C 1.687552 8.396323 6.615904 4.435643 4.364654 24 C 2.561937 8.533846 6.079129 4.901184 4.869136 25 C 3.993163 9.758233 7.082282 6.360725 6.305101 26 C 4.681303 10.830632 8.437503 7.306473 7.217372 27 C 6.060274 12.006396 9.451922 8.647053 8.550487 28 C 6.766360 12.217232 9.305899 9.139237 9.060213 29 C 6.317947 11.284203 8.100675 8.410094 8.359720 30 C 5.009524 10.028610 6.898876 7.026521 6.992080 31 C 8.190557 13.525699 10.549724 10.563979 10.477678 32 H 8.301482 5.819055 5.453695 5.621583 6.153524 33 H 4.985847 6.031709 5.593301 2.745061 3.459273 34 H 4.752289 2.555676 4.535978 2.444770 1.988623 35 H 8.057005 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100565 2.211804 3.376381 3.650222 37 H 2.420148 9.164327 7.683781 5.207579 5.092113 38 H 4.391923 10.864406 8.823595 7.149759 7.046610 39 H 6.745895 12.860011 10.478318 9.429528 9.316706 40 H 7.153217 11.643195 8.231978 9.042259 9.004988 41 H 4.964349 9.363087 5.957905 6.598403 6.596519 42 H 4.924982 6.232507 2.333622 3.303745 4.066248 43 H 3.900417 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014570 6.941519 6.032878 0.000000 10 N 15.565825 14.369766 13.532228 7.604690 0.000000 11 C 1.359464 1.320786 2.081798 8.019334 15.531194 12 C 1.320407 2.208045 1.347412 6.796471 14.315425 13 C 3.595852 2.432227 1.441545 4.672799 12.111051 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649677 12.066931 16 C 4.494832 3.862989 3.571513 5.576880 12.913328 17 C 5.211341 4.490628 4.564289 6.614753 13.696626 18 C 5.916268 4.716985 5.058540 6.857718 13.673014 19 C 5.891117 4.249522 4.619972 6.147190 12.909618 20 C 5.220409 3.514641 3.596922 5.048989 12.122311 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745698 5.845286 4.850236 1.341384 8.902515 23 C 8.458730 7.972394 6.809355 2.306046 7.773525 24 C 8.870986 8.025438 7.000423 1.339857 6.859777 25 C 10.293291 9.334206 8.364093 2.437734 5.388475 26 C 11.284657 10.497432 9.447307 3.717824 4.831630 27 C 12.604319 11.720447 10.715323 4.859428 3.508404 28 C 13.016712 11.907751 11.018736 5.060872 2.592660 29 C 12.174539 10.901870 10.111781 4.216134 3.510809 30 C 10.805628 9.580207 8.760982 2.831091 4.832448 31 C 14.420692 13.259431 12.400947 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450029 33 H 2.150705 3.234626 2.134394 6.582672 14.003396 34 H 4.305896 4.218044 3.692688 5.782716 13.141482 35 H 6.755701 5.620036 6.071331 7.777066 14.334167 36 H 6.287981 4.768023 4.186308 2.555839 9.728227 37 H 9.172987 8.867974 7.653216 3.343001 7.712459 38 H 11.127914 10.554942 9.419931 4.077540 5.630212 39 H 13.398772 12.623528 11.570683 5.822842 3.490125 40 H 12.675670 11.249439 10.565010 4.854160 3.493737 41 H 10.216300 8.837346 8.123582 2.468151 5.651255 42 H 4.206100 2.496914 2.051867 4.779403 11.985973 43 H 3.978142 3.230267 2.077207 4.557012 11.819892 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563973 1.566393 0.000000 16 C 4.362757 3.991647 3.596469 2.567885 1.398679 17 C 4.869644 4.998115 4.741322 3.840001 2.400691 18 C 5.271770 5.756928 5.124989 4.370419 2.804035 19 C 5.099176 5.589139 4.446906 3.861068 2.421162 20 C 4.556524 4.673132 3.168854 2.590402 1.396058 21 C 5.682525 4.648917 2.495895 1.477757 2.430426 22 C 6.838994 5.521063 3.569082 2.569769 3.619822 23 C 8.822641 7.171288 5.628100 4.733370 5.849133 24 C 9.028177 7.603025 5.678261 4.793892 5.765766 25 C 10.392045 9.027909 6.997616 6.163234 7.040829 26 C 11.497057 9.992716 8.115890 7.297791 8.250201 27 C 12.763923 11.316026 9.351900 8.557747 9.446306 28 C 13.032821 11.759548 9.612708 8.841934 9.599237 29 C 12.075616 10.958811 8.695182 7.937880 8.588063 30 C 10.732326 9.589073 7.354137 6.564345 7.257469 31 C 14.406600 13.167404 10.985186 10.236566 10.953090 32 H 1.081724 3.133031 4.455391 5.288545 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502202 3.759279 3.830986 2.794921 2.180044 35 H 6.068134 6.719805 6.200844 5.454655 3.888685 36 H 5.965564 5.260126 2.901352 2.194710 2.670791 37 H 9.645556 7.885974 6.538922 5.679022 6.811412 38 H 11.467111 9.825402 8.158864 7.344662 8.389084 39 H 13.629058 12.098294 10.231584 9.445044 10.377939 40 H 12.468669 11.501537 9.148507 8.431835 8.959592 41 H 10.031615 9.050658 6.721142 5.953507 6.522001 42 H 3.744675 3.333789 1.087909 2.177300 2.831432 43 H 4.104777 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548511 4.682207 4.983976 4.269158 2.997266 22 C 4.494694 5.664278 6.085208 5.482614 4.292114 23 C 6.438191 7.627957 8.226864 7.786925 6.663114 24 C 6.546290 7.628625 7.996228 7.389755 6.305838 25 C 7.851457 8.844164 9.091491 8.425194 7.419269 26 C 8.971464 9.999832 10.340903 9.744404 8.730622 27 C 10.197258 11.162483 11.412438 10.772575 9.815303 28 C 10.436831 11.301120 11.380241 10.647147 9.770811 29 C 9.498065 10.298790 10.263141 9.458790 8.623679 30 C 8.172628 9.030994 9.063680 8.277000 7.373233 31 C 11.796523 12.612671 12.630414 11.878248 11.054363 32 H 5.019126 5.267994 5.524103 5.423183 5.115719 33 H 4.320199 5.469374 6.374487 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872305 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946774 4.860828 4.851589 3.900913 2.689138 37 H 7.295573 8.490842 9.168638 8.799751 7.691588 38 H 9.014655 10.111178 10.590584 10.082395 9.026384 39 H 11.077573 12.066646 12.377242 11.780122 10.812031 40 H 9.915040 10.618377 10.442252 9.574049 8.829551 41 H 7.509179 8.299791 8.218587 7.358162 6.492680 42 H 4.064022 5.021646 5.107799 4.183485 2.928170 43 H 4.461472 5.698888 6.166575 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028040 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990426 4.406353 3.778311 2.422183 28 C 7.420199 6.334784 5.219958 4.267149 2.795817 29 C 6.474753 5.550581 4.972098 3.758265 2.422573 30 C 5.108504 4.166017 3.796335 2.479280 1.402422 31 C 8.800075 7.748913 6.624626 5.697082 4.225771 32 H 6.611918 7.820586 9.862208 10.023061 11.367626 33 H 4.657975 5.281871 6.618390 7.223216 8.667982 34 H 3.876919 4.599329 6.246388 6.584634 7.954137 35 H 6.016417 7.075049 9.163552 8.899604 9.932462 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943200 38 H 6.212417 4.849467 2.716039 2.748067 2.167592 39 H 8.161785 6.879656 5.060369 4.654631 3.405784 40 H 6.955103 6.191889 5.917568 4.626287 3.406673 41 H 4.477454 3.776345 4.070389 2.669091 2.149524 42 H 2.698515 3.894956 6.102217 5.911080 7.105125 43 H 2.769090 3.485394 5.213515 5.386460 6.700248 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429955 2.452958 3.717863 32 H 12.504152 13.754808 13.975427 12.974609 11.645441 33 H 9.518892 10.870273 11.429839 10.739391 9.370654 34 H 8.958988 10.240244 10.620553 9.795375 8.450048 35 H 11.177410 12.202387 12.116710 10.983389 9.839438 36 H 6.256685 7.328340 7.316420 6.222814 4.923654 37 H 2.888582 4.222475 5.271524 5.309547 4.319711 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309311 9.459309 9.569012 8.549018 7.262259 43 H 7.710118 8.960140 9.318277 8.507796 7.182838 31 32 33 34 35 31 C 0.000000 32 H 15.335387 0.000000 33 H 12.848288 4.165003 0.000000 34 H 12.007161 5.231225 3.863902 0.000000 35 H 13.322938 6.174353 7.359773 4.265505 0.000000 36 H 8.633608 6.800868 5.438370 4.512119 5.830691 37 H 6.603567 10.700542 7.227256 6.994570 10.089690 38 H 4.578616 12.503850 9.247998 8.872523 11.455939 39 H 2.673208 14.639042 11.586627 11.052212 13.168229 40 H 2.675695 13.317641 11.369113 10.312960 11.104178 41 H 4.596226 10.899083 8.944092 7.901007 8.981277 42 H 10.892001 4.586983 3.832677 4.533060 6.145959 43 H 10.692605 5.132248 2.762300 4.515805 7.249795 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613386 2.216638 0.000000 39 H 8.329890 4.664507 2.451473 0.000000 40 H 6.545356 6.334782 4.961249 4.306299 0.000000 41 H 4.113437 4.803568 4.303037 4.959897 2.478970 42 H 2.677659 7.076574 8.482681 10.392364 8.886110 43 H 3.315434 6.043050 7.672758 9.782191 9.039112 41 42 43 41 H 0.000000 42 H 6.522829 0.000000 43 H 6.670689 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149109 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708338103 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2371 1512. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2666 596. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 0.000000048 0.000000065 2 9 -0.000001244 -0.000000330 0.000000560 3 9 -0.000000663 -0.000000030 -0.000000265 4 8 -0.000000335 -0.000000014 -0.000000077 5 1 -0.000000306 -0.000000082 0.000000143 6 7 -0.000001106 0.000000029 -0.000000644 7 7 -0.000001033 0.000000044 -0.000000646 8 7 -0.000000756 0.000000053 -0.000000580 9 7 0.000000421 0.000000042 0.000000027 10 7 0.000001951 0.000000133 0.000000502 11 6 -0.000001232 0.000000042 -0.000000683 12 6 -0.000000807 0.000000065 -0.000000573 13 6 -0.000000473 0.000000090 -0.000000497 14 6 -0.000000406 0.000000001 -0.000000129 15 6 -0.000000665 -0.000000067 0.000000022 16 6 -0.000000806 -0.000000177 0.000000250 17 6 -0.000001092 -0.000000264 0.000000371 18 6 -0.000001190 -0.000000236 0.000000329 19 6 -0.000000989 -0.000000129 0.000000163 20 6 -0.000000763 -0.000000108 -0.000000022 21 6 -0.000000124 0.000000008 -0.000000071 22 6 0.000000199 0.000000030 -0.000000037 23 6 0.000000693 0.000000022 0.000000137 24 6 0.000000689 0.000000056 0.000000151 25 6 0.000000963 0.000000075 0.000000214 26 6 0.000001260 0.000000071 0.000000321 27 6 0.000001508 0.000000213 0.000000383 28 6 0.000001463 0.000000123 0.000000412 29 6 0.000001161 0.000000007 0.000000366 30 6 0.000000915 0.000000092 0.000000237 31 6 0.000001806 0.000000026 0.000000197 32 1 -0.000001480 0.000000016 -0.000000741 33 1 -0.000000618 0.000000073 -0.000000532 34 1 -0.000000771 -0.000000170 0.000000259 35 1 -0.000001359 -0.000000309 0.000000482 36 1 -0.000000154 -0.000000008 -0.000000136 37 1 0.000000880 0.000000043 0.000000223 38 1 0.000001311 0.000000079 0.000000278 39 1 0.000001766 0.000000115 0.000000376 40 1 0.000001153 0.000000049 0.000000254 41 1 0.000000692 0.000000045 0.000000145 42 1 -0.000000506 0.000000092 -0.000000602 43 1 -0.000000277 0.000000141 -0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001951 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000021 Search for a local minimum. Step number 87 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 87 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00306 0.00424 0.00577 0.00821 Eigenvalues --- 0.01184 0.01512 0.01542 0.01692 0.01787 Eigenvalues --- 0.01824 0.01893 0.01917 0.02036 0.02064 Eigenvalues --- 0.02076 0.02080 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02184 0.02202 0.02210 0.02254 Eigenvalues --- 0.02322 0.02389 0.02444 0.02466 0.02513 Eigenvalues --- 0.02533 0.03960 0.04663 0.04762 0.05475 Eigenvalues --- 0.05696 0.06308 0.06576 0.07197 0.07364 Eigenvalues --- 0.07623 0.08381 0.09408 0.11772 0.12607 Eigenvalues --- 0.15001 0.15743 0.15843 0.15887 0.15980 Eigenvalues --- 0.15991 0.16006 0.16008 0.16044 0.16092 Eigenvalues --- 0.16231 0.16539 0.18768 0.20932 0.22031 Eigenvalues --- 0.22659 0.22914 0.23076 0.23611 0.23775 Eigenvalues --- 0.23902 0.24282 0.24438 0.24762 0.24982 Eigenvalues --- 0.25063 0.25169 0.25558 0.25814 0.26193 Eigenvalues --- 0.27394 0.28690 0.31761 0.33433 0.34278 Eigenvalues --- 0.34390 0.34714 0.34978 0.35223 0.35326 Eigenvalues --- 0.35358 0.35392 0.35446 0.35570 0.35787 Eigenvalues --- 0.35867 0.35970 0.36423 0.36868 0.39843 Eigenvalues --- 0.40301 0.40953 0.41411 0.41959 0.42412 Eigenvalues --- 0.42955 0.43672 0.44631 0.45539 0.45700 Eigenvalues --- 0.46444 0.46502 0.46745 0.46945 0.48903 Eigenvalues --- 0.49391 0.50228 0.51511 0.51876 0.52218 Eigenvalues --- 0.53397 0.54287 0.54646 0.55768 0.56982 Eigenvalues --- 0.59797 0.66468 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.15647212D-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= 5.10316460D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004354 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 3.35106 -0.00000 0.00000 0.00000 0.00000 3.35107 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 -0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 0.00000 0.00000 2.53485 R14 2.53196 0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 0.00000 0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 0.00000 0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 -0.00000 0.00000 -0.00000 -0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 -0.00000 -0.00000 2.61371 R32 2.05055 -0.00000 0.00000 -0.00000 -0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 0.00000 0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 -0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 0.00000 0.00000 0.00000 0.00000 2.04957 R40 2.64882 -0.00000 0.00000 -0.00000 -0.00000 2.64882 R41 2.04924 -0.00000 0.00000 -0.00000 -0.00000 2.04924 R42 2.64997 -0.00000 0.00000 -0.00000 -0.00000 2.64997 R43 2.70222 -0.00000 0.00000 -0.00000 -0.00000 2.70222 R44 2.61779 -0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 -0.00000 0.00000 -0.00000 -0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 0.00000 -0.00000 -0.00000 1.55408 A2 1.90484 0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 -0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 0.00000 0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 -0.00000 0.00000 -0.00000 -0.00000 1.93284 A25 1.93813 0.00000 0.00000 -0.00000 -0.00000 1.93813 A26 1.84860 0.00000 0.00000 0.00000 0.00000 1.84860 A27 2.09262 0.00000 0.00000 -0.00000 -0.00000 2.09262 A28 2.12661 -0.00000 0.00000 0.00000 0.00000 2.12661 A29 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 0.00000 0.00000 -0.00000 -0.00000 2.09000 A35 2.12668 -0.00000 0.00000 0.00000 0.00000 2.12668 A36 2.06776 -0.00000 0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 -0.00000 0.00000 -0.00000 -0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09314 -0.00000 0.00000 -0.00000 -0.00000 2.09314 A40 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 A41 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A42 2.13491 0.00000 0.00000 0.00000 0.00000 2.13491 A43 2.23099 -0.00000 0.00000 -0.00000 -0.00000 2.23099 A44 2.04189 -0.00000 0.00000 0.00000 0.00000 2.04189 A45 2.01028 0.00000 0.00000 0.00000 0.00000 2.01028 A46 1.96622 0.00000 0.00000 0.00000 0.00000 1.96622 A47 2.19058 0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 -0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 0.00000 0.00000 2.09891 A51 2.23546 0.00000 0.00000 -0.00000 -0.00000 2.23546 A52 1.99707 -0.00000 0.00000 0.00000 0.00000 1.99707 A53 2.09738 0.00000 0.00000 0.00000 0.00000 2.09738 A54 2.18869 0.00000 0.00000 -0.00000 -0.00000 2.18869 A55 2.12308 0.00000 0.00000 -0.00000 -0.00000 2.12307 A56 2.08069 0.00000 0.00000 0.00000 0.00000 2.08069 A57 2.07942 -0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 -0.00000 0.00000 -0.00000 -0.00000 2.10565 A59 2.10843 0.00000 0.00000 -0.00000 -0.00000 2.10843 A60 2.06910 0.00000 0.00000 0.00000 0.00000 2.06910 A61 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 -0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A64 2.09600 0.00000 0.00000 0.00000 0.00000 2.09600 A65 2.09263 -0.00000 0.00000 -0.00000 -0.00000 2.09263 A66 2.09455 -0.00000 0.00000 -0.00000 -0.00000 2.09455 A67 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 0.00000 0.00000 0.00000 0.00000 2.09357 A69 2.10049 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 -0.00000 0.00000 -0.00000 -0.00000 2.10643 A71 2.07849 0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A73 3.14133 -0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 D1 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D2 3.08229 -0.00000 0.00000 -0.00000 -0.00000 3.08228 D3 0.00070 0.00000 0.00000 -0.00000 -0.00000 0.00070 D4 3.13496 0.00000 0.00000 -0.00001 -0.00001 3.13496 D5 -2.88546 0.00000 0.00000 -0.00000 -0.00000 -2.88547 D6 -0.78543 -0.00000 0.00000 -0.00001 -0.00001 -0.78543 D7 1.28887 0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 -0.00000 -0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 0.00000 0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 -0.00000 0.00000 -0.00000 -0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 0.00000 0.00000 -0.03075 D20 1.78342 0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 D22 -2.40968 0.00000 0.00000 0.00000 0.00000 -2.40968 D23 -1.31957 0.00000 0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 -0.00000 0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 0.00000 0.00000 0.01015 D27 -3.08059 0.00000 0.00000 0.00000 0.00000 -3.08059 D28 -0.00979 -0.00000 0.00000 -0.00000 -0.00000 -0.00979 D29 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 -0.00000 0.00000 -0.00000 -0.00000 1.13927 D31 -0.97390 -0.00000 0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 0.00000 -0.00000 -0.00000 -3.02264 D33 -3.05225 0.00000 0.00000 -0.00000 -0.00000 -3.05225 D34 1.11777 -0.00000 0.00000 -0.00000 -0.00000 1.11777 D35 -0.93097 -0.00000 0.00000 -0.00000 -0.00000 -0.93097 D36 -0.96498 0.00000 0.00000 -0.00000 -0.00000 -0.96498 D37 -3.07815 0.00000 0.00000 -0.00000 -0.00000 -3.07815 D38 1.15629 -0.00000 0.00000 -0.00000 -0.00000 1.15629 D39 -0.04515 0.00000 0.00000 -0.00000 -0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 -0.00000 -0.00000 -3.13022 D41 1.99767 -0.00000 0.00000 -0.00000 -0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 -0.00000 -0.00000 -1.08741 D43 -2.18263 -0.00000 0.00000 -0.00000 -0.00000 -2.18263 D44 1.01548 -0.00000 0.00000 -0.00000 -0.00000 1.01548 D45 0.10746 0.00000 0.00000 0.00001 0.00001 0.10746 D46 -3.02628 0.00000 0.00000 0.00000 0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 0.00001 0.00001 -1.94154 D48 1.20790 0.00000 0.00000 0.00001 0.00001 1.20790 D49 2.24219 0.00000 0.00000 0.00001 0.00001 2.24220 D50 -0.89155 0.00000 0.00000 0.00001 0.00001 -0.89154 D51 -3.10955 0.00000 0.00000 0.00000 0.00000 -3.10955 D52 -0.03022 0.00000 0.00000 0.00000 0.00000 -0.03022 D53 -0.02242 0.00000 0.00000 -0.00000 -0.00000 -0.02243 D54 3.05690 -0.00000 0.00000 0.00000 0.00000 3.05691 D55 0.05754 -0.00000 0.00000 -0.00000 -0.00000 0.05754 D56 -3.12477 -0.00000 0.00000 -0.00000 -0.00000 -3.12477 D57 -3.02847 -0.00000 0.00000 -0.00000 -0.00000 -3.02847 D58 0.07240 -0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04081 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 0.00000 0.00000 -0.04138 D71 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00001 -0.00001 -3.11994 D73 -3.07000 0.00000 0.00000 -0.00000 -0.00000 -3.07001 D74 0.01393 0.00000 0.00000 -0.00000 -0.00000 0.01392 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 0.00000 -0.00000 -0.00000 3.13618 D77 -3.12858 -0.00000 0.00000 0.00001 0.00001 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00264 D79 -3.08239 0.00000 0.00000 0.00007 0.00007 -3.08232 D80 0.05933 0.00000 0.00000 0.00006 0.00006 0.05940 D81 0.07014 0.00000 0.00000 0.00007 0.00007 0.07021 D82 -3.07132 0.00000 0.00000 0.00007 0.00007 -3.07126 D83 -3.13894 -0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00781 0.00000 0.00000 0.00001 0.00001 0.00782 D85 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D87 3.13921 -0.00000 0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 0.00000 -0.00000 -0.00000 3.14050 D91 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 -0.00001 -0.00001 3.13563 D94 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.183715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190052 5.349959 7.722734 2 9 0 -0.346546 7.424160 1.450516 3 9 0 2.945785 10.164500 4.810115 4 8 0 2.716778 5.927497 5.037828 5 1 0 1.769424 5.740053 4.989391 6 7 0 5.184289 6.078361 1.635307 7 7 0 4.918880 8.143386 2.522927 8 7 0 4.749762 7.192650 3.469675 9 7 0 1.877523 7.722024 8.748460 10 7 0 -0.094199 9.155835 15.951780 11 6 0 5.177061 7.424481 1.445433 12 6 0 4.907389 5.971724 2.921942 13 6 0 4.409603 7.546430 4.825102 14 6 0 2.907850 7.320051 5.132563 15 6 0 2.009286 8.103240 4.116304 16 6 0 1.192928 7.401888 3.223014 17 6 0 0.433645 8.113270 2.305069 18 6 0 0.410153 9.510235 2.292639 19 6 0 1.248955 10.190789 3.153983 20 6 0 2.043170 9.495845 4.024216 21 6 0 2.555585 7.840713 6.469943 22 6 0 2.199189 7.118597 7.594459 23 6 0 1.758192 5.498298 9.347333 24 6 0 1.637106 6.842514 9.730233 25 6 0 1.268093 7.316333 11.073661 26 6 0 1.078382 6.427248 12.140676 27 6 0 0.727898 6.896013 13.397126 28 6 0 0.562317 8.272379 13.604361 29 6 0 0.751870 9.170806 12.544477 30 6 0 1.101729 8.691512 11.292734 31 6 0 0.200329 8.759807 14.899022 32 1 0 5.373574 7.889639 0.488805 33 1 0 4.812849 5.059310 3.492482 34 1 0 1.173320 6.319329 3.182809 35 1 0 -0.308245 10.011740 1.644754 36 1 0 2.567361 8.918200 6.597739 37 1 0 1.603914 4.615618 9.953049 38 1 0 1.206965 5.359124 12.003204 39 1 0 0.583287 6.203144 14.218690 40 1 0 0.623676 10.235368 12.707484 41 1 0 1.249665 9.378434 10.467151 42 1 0 4.665284 8.594488 4.965625 43 1 0 4.990871 6.931006 5.516183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076535 0.000000 3 F 5.677525 5.443879 0.000000 4 O 2.796374 4.949016 4.249293 0.000000 5 H 2.792895 4.453895 4.581669 0.966934 0.000000 6 N 6.822960 5.695214 5.637981 4.205773 4.798504 7 N 6.502901 5.421445 3.634451 4.010504 4.666747 8 N 5.294916 5.486616 3.725990 2.862296 3.647189 9 N 2.603168 7.635129 4.755779 4.206359 4.250940 10 N 9.349850 14.606473 11.592913 11.723399 11.632481 11 C 7.254679 5.523610 4.879281 4.604265 5.197011 12 C 5.551406 5.646105 4.999246 3.045933 3.764949 13 C 4.259948 5.832987 2.999546 2.351989 3.203207 14 C 3.332488 4.915222 2.862918 1.408790 1.952666 15 C 4.540878 3.621812 2.367952 2.466497 2.530705 16 C 5.045012 2.347813 3.636402 2.790968 2.492816 17 C 6.330240 1.346786 4.098005 4.178310 3.823878 18 C 7.068371 2.373495 3.632516 5.068786 4.830565 19 C 6.722557 3.619621 2.371223 4.886618 4.842381 20 C 5.557785 4.077567 1.370930 3.770181 3.887476 21 C 2.811931 5.812963 2.882234 2.395273 2.687537 22 C 1.773307 6.657490 4.193746 2.867573 2.978499 23 C 1.687552 8.396344 6.615903 4.435643 4.364657 24 C 2.561937 8.533868 6.079128 4.901184 4.869138 25 C 3.993162 9.758258 7.082282 6.360725 6.305103 26 C 4.681301 10.830687 8.437499 7.306473 7.217386 27 C 6.060272 12.006451 9.451920 8.647052 8.550498 28 C 6.766358 12.217261 9.305902 9.139237 9.060215 29 C 6.317946 11.284204 8.100682 8.410094 8.359713 30 C 5.009523 10.028606 6.898883 7.026521 6.992070 31 C 8.190554 13.525729 10.549728 10.563978 10.477679 32 H 8.301477 5.819049 5.453703 5.621582 6.153527 33 H 4.985837 6.031708 5.593304 2.745061 3.459275 34 H 4.752298 2.555676 4.535978 2.444769 1.988628 35 H 8.057017 2.595143 4.542197 6.111035 5.809527 36 H 3.760362 6.100567 2.211802 3.376381 3.650220 37 H 2.420149 9.164348 7.683780 5.207579 5.092116 38 H 4.391921 10.864483 8.823586 7.149758 7.046633 39 H 6.745893 12.860084 10.478313 9.429527 9.316723 40 H 7.153216 11.643177 8.231990 9.042259 9.004974 41 H 4.964349 9.363054 5.957917 6.598403 6.596500 42 H 4.924976 6.232504 2.333624 3.303745 4.066248 43 H 3.900405 6.727620 3.890552 2.531275 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014566 6.941516 6.032874 0.000000 10 N 15.565818 14.369764 13.532221 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019332 15.531190 12 C 1.320407 2.208045 1.347412 6.796466 14.315416 13 C 3.595852 2.432227 1.441545 4.672793 12.111044 14 C 4.353708 3.395928 2.484767 3.781251 11.377076 15 C 4.509559 3.317559 2.959309 4.649684 12.066943 16 C 4.494830 3.862986 3.571511 5.576891 12.913347 17 C 5.211339 4.490624 4.564286 6.614767 13.696652 18 C 5.916268 4.716983 5.058539 6.857732 13.673043 19 C 5.891120 4.249522 4.619972 6.147200 12.909640 20 C 5.220413 3.514644 3.596924 5.048996 12.122324 21 C 5.778380 4.610392 3.773064 2.380229 9.932579 22 C 6.745695 5.845284 4.850232 1.341384 8.902516 23 C 8.458721 7.972387 6.809346 2.306046 7.773522 24 C 8.870978 8.025432 7.000415 1.339857 6.859776 25 C 10.293283 9.334200 8.364085 2.437734 5.388475 26 C 11.284635 10.497412 9.447282 3.717823 4.831629 27 C 12.604299 11.720429 10.715300 4.859427 3.508404 28 C 13.016704 11.907748 11.018729 5.060873 2.592659 29 C 12.174544 10.901881 10.111789 4.216137 3.510808 30 C 10.805635 9.580219 8.760992 2.831094 4.832448 31 C 14.420685 13.259428 12.400940 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970639 16.450028 33 H 2.150705 3.234626 2.134394 6.582665 14.003383 34 H 4.305892 4.218039 3.692684 5.782727 13.141499 35 H 6.755700 5.620033 6.071329 7.777082 14.334203 36 H 6.287983 4.768026 4.186309 2.555839 9.728230 37 H 9.172978 8.867968 7.653208 3.343001 7.712453 38 H 11.127879 10.554907 9.419891 4.077536 5.630213 39 H 13.398743 12.623501 11.570651 5.822840 3.490125 40 H 12.675686 11.249461 10.565030 4.854164 3.493736 41 H 10.216320 8.837373 8.123607 2.468156 5.651255 42 H 4.206100 2.496914 2.051867 4.779397 11.985966 43 H 3.978141 3.230267 2.077207 4.557001 11.819877 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271543 1.549530 0.000000 15 C 4.198698 3.790628 2.563972 1.566392 0.000000 16 C 4.362754 3.991646 3.596467 2.567885 1.398679 17 C 4.869641 4.998114 4.741320 3.840001 2.400691 18 C 5.271769 5.756928 5.124987 4.370419 2.804035 19 C 5.099178 5.589140 4.446905 3.861068 2.421162 20 C 4.556528 4.673135 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495894 1.477757 2.430428 22 C 6.838992 5.521058 3.569077 2.569769 3.619827 23 C 8.822634 7.171278 5.628090 4.733369 5.849140 24 C 9.028171 7.603016 5.678252 4.793891 5.765774 25 C 10.392040 9.027899 6.997607 6.163234 7.040838 26 C 11.497038 9.992691 8.115863 7.297787 8.250218 27 C 12.763906 11.316003 9.351876 8.557744 9.446323 28 C 13.032817 11.759539 9.612700 8.841935 9.599248 29 C 12.075626 10.958816 8.695191 7.937884 8.588067 30 C 10.732336 9.589080 7.354149 6.564349 7.257470 31 C 14.406597 13.167395 10.985178 10.236566 10.953101 32 H 1.081724 3.133031 4.455391 5.288546 4.952051 33 H 3.149142 1.080256 2.850307 3.380804 4.185048 34 H 4.502198 3.759276 3.830983 2.794921 2.180044 35 H 6.068132 6.719805 6.200843 5.454655 3.888686 36 H 5.965567 5.260127 2.901353 2.194710 2.670792 37 H 9.645549 7.885964 6.538913 5.679022 6.811419 38 H 11.467078 9.825361 8.158820 7.344654 8.389105 39 H 13.629033 12.098262 10.231550 9.445040 10.377960 40 H 12.468689 11.501552 9.148529 8.431842 8.959591 41 H 10.031638 9.050679 6.721172 5.953514 6.521993 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496232 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548514 4.682210 4.983979 4.269160 2.997267 22 C 4.494702 5.664288 6.085217 5.482621 4.292119 23 C 6.438204 7.627974 8.226880 7.786937 6.663120 24 C 6.546304 7.628643 7.996246 7.389768 6.305845 25 C 7.851473 8.844185 9.091513 8.425210 7.419278 26 C 8.971497 9.999876 10.340947 9.744434 8.730638 27 C 10.197290 11.162527 11.412482 10.772605 9.815320 28 C 10.436848 11.301145 11.380268 10.647168 9.770823 29 C 9.498067 10.298792 10.263146 9.458797 8.623685 30 C 8.172627 9.030992 9.063679 8.277003 7.373236 31 C 11.796541 12.612696 12.630442 11.878269 11.054376 32 H 5.019124 5.267991 5.524102 5.423186 5.115723 33 H 4.320198 5.469374 6.374487 6.256836 5.257062 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946776 4.860830 4.851591 3.900914 2.689139 37 H 7.295587 8.490859 9.168654 8.799763 7.691594 38 H 9.014700 10.111239 10.590642 10.082433 9.026402 39 H 11.077615 12.066704 12.377299 11.780161 10.812051 40 H 9.915031 10.618364 10.442242 9.574046 8.829553 41 H 7.509159 8.299765 8.218564 7.358148 6.492676 42 H 4.064019 5.021644 5.107797 4.183483 2.928170 43 H 4.461471 5.698886 6.166574 5.496190 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554536 1.471555 0.000000 26 C 6.028037 4.733103 3.021234 2.508955 1.401779 27 C 7.226254 5.990424 4.406351 3.778310 2.422183 28 C 7.420200 6.334784 5.219955 4.267149 2.795817 29 C 6.474758 5.550583 4.972095 3.758265 2.422573 30 C 5.108509 4.166019 3.796333 2.479280 1.402422 31 C 8.800076 7.748914 6.624624 5.697081 4.225770 32 H 6.611920 7.820585 9.862202 10.023056 11.367622 33 H 4.657974 5.281865 6.618377 7.223205 8.667970 34 H 3.876921 4.599336 6.246401 6.584647 7.954152 35 H 6.016421 7.075060 9.163571 8.899626 9.932489 36 H 1.085103 2.089874 4.462147 3.871223 4.928281 37 H 4.841378 3.490301 1.081581 2.238261 2.943197 38 H 6.212409 4.849462 2.716039 2.748065 2.167591 39 H 8.161781 6.879654 5.060369 4.654630 3.405784 40 H 6.955110 6.191892 5.917565 4.626287 3.406673 41 H 4.477463 3.776349 4.070386 2.669091 2.149524 42 H 2.698515 3.894951 6.102208 5.911071 7.105116 43 H 2.769087 3.485385 5.213499 5.386444 6.700232 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429459 1.402304 0.000000 30 C 2.417942 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504134 13.754794 13.975425 12.974620 11.645452 33 H 9.518863 10.870247 11.429826 10.739393 9.370657 34 H 8.959020 10.240275 10.620569 9.795375 8.450045 35 H 11.177463 12.202441 12.116742 10.983395 9.839438 36 H 6.256681 7.328337 7.316423 6.222822 4.923661 37 H 2.888581 4.222472 5.271519 5.309540 4.319705 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146205 1.084129 42 H 8.309281 9.459282 9.569005 8.549032 7.262275 43 H 7.710075 8.960101 9.318261 8.507805 7.182850 31 32 33 34 35 31 C 0.000000 32 H 15.335385 0.000000 33 H 12.848275 4.165003 0.000000 34 H 12.007177 5.231221 3.863899 0.000000 35 H 13.322973 6.174350 7.359773 4.265506 0.000000 36 H 8.633611 6.800871 5.438370 4.512120 5.830694 37 H 6.603561 10.700536 7.227243 6.994583 10.089709 38 H 4.578616 12.503820 9.247955 8.872570 11.456010 39 H 2.673207 14.639019 11.586591 11.052254 13.168299 40 H 2.675694 13.317662 11.369125 10.312949 11.104165 41 H 4.596226 10.899106 8.944110 7.900986 8.981249 42 H 10.891994 4.586983 3.832677 4.533057 6.145956 43 H 10.692590 5.132248 2.762300 4.515803 7.249793 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613377 2.216643 0.000000 39 H 8.329885 4.664506 2.451474 0.000000 40 H 6.545367 6.334775 4.961249 4.306299 0.000000 41 H 4.113451 4.803562 4.303037 4.959897 2.478971 42 H 2.677661 7.076566 8.482633 10.392326 8.886139 43 H 3.315434 6.043035 7.672691 9.782137 9.039138 41 42 43 41 H 0.000000 42 H 6.522868 0.000000 43 H 6.670727 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149113 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4706041672 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000061 0.000035 -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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2319. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1981 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2319. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2650 614. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.000000335 0.000000019 0.000000078 2 9 -0.000001216 -0.000000302 0.000000609 3 9 -0.000000576 0.000000063 -0.000000207 4 8 -0.000000326 -0.000000011 -0.000000025 5 1 -0.000000332 -0.000000094 0.000000118 6 7 -0.000001087 0.000000045 -0.000000674 7 7 -0.000001041 0.000000033 -0.000000585 8 7 -0.000000758 0.000000116 -0.000000587 9 7 0.000000392 0.000000014 0.000000070 10 7 0.000001975 0.000000104 0.000000428 11 6 -0.000001250 -0.000000022 -0.000000670 12 6 -0.000000822 0.000000088 -0.000000578 13 6 -0.000000449 0.000000078 -0.000000564 14 6 -0.000000353 0.000000010 -0.000000217 15 6 -0.000000703 -0.000000235 0.000000000 16 6 -0.000000827 -0.000000129 0.000000230 17 6 -0.000001049 -0.000000240 0.000000406 18 6 -0.000001204 -0.000000339 0.000000316 19 6 -0.000001102 0.000000003 0.000000040 20 6 -0.000000783 -0.000000183 0.000000008 21 6 -0.000000117 0.000000035 -0.000000082 22 6 0.000000154 -0.000000014 0.000000052 23 6 0.000000703 0.000000044 0.000000136 24 6 0.000000718 0.000000063 0.000000076 25 6 0.000000966 0.000000047 0.000000207 26 6 0.000001245 0.000000077 0.000000302 27 6 0.000001526 -0.000000002 0.000000299 28 6 0.000001489 0.000000074 0.000000335 29 6 0.000001215 0.000000113 0.000000203 30 6 0.000000949 0.000000092 0.000000196 31 6 0.000001696 0.000000171 0.000000573 32 1 -0.000001486 0.000000018 -0.000000736 33 1 -0.000000613 0.000000053 -0.000000535 34 1 -0.000000769 -0.000000157 0.000000249 35 1 -0.000001335 -0.000000302 0.000000514 36 1 -0.000000151 0.000000018 -0.000000123 37 1 0.000000878 0.000000075 0.000000197 38 1 0.000001282 0.000000099 0.000000291 39 1 0.000001742 0.000000109 0.000000406 40 1 0.000001163 0.000000095 0.000000284 41 1 0.000000708 0.000000040 0.000000173 42 1 -0.000000512 0.000000095 -0.000000591 43 1 -0.000000275 0.000000138 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000031 Search for a local minimum. Step number 88 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 88 DE= 6.37D-12 DEPred=-5.18D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00050 0.00318 0.00424 0.00588 0.00828 Eigenvalues --- 0.01186 0.01512 0.01544 0.01695 0.01787 Eigenvalues --- 0.01823 0.01871 0.01919 0.02038 0.02064 Eigenvalues --- 0.02076 0.02084 0.02128 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02211 0.02237 Eigenvalues --- 0.02326 0.02390 0.02450 0.02467 0.02514 Eigenvalues --- 0.02530 0.03955 0.04666 0.04768 0.05474 Eigenvalues --- 0.05700 0.06281 0.06580 0.07239 0.07372 Eigenvalues --- 0.07636 0.08382 0.09413 0.11954 0.12602 Eigenvalues --- 0.14984 0.15729 0.15858 0.15893 0.15979 Eigenvalues --- 0.15991 0.16005 0.16007 0.16046 0.16097 Eigenvalues --- 0.16222 0.16543 0.18799 0.20803 0.22031 Eigenvalues --- 0.22662 0.22921 0.23075 0.23619 0.23775 Eigenvalues --- 0.23911 0.24306 0.24441 0.24774 0.24975 Eigenvalues --- 0.25060 0.25176 0.25553 0.25814 0.26217 Eigenvalues --- 0.27396 0.28694 0.31753 0.33446 0.34304 Eigenvalues --- 0.34390 0.34709 0.34979 0.35222 0.35328 Eigenvalues --- 0.35356 0.35386 0.35446 0.35571 0.35782 Eigenvalues --- 0.35872 0.35970 0.36403 0.36864 0.39845 Eigenvalues --- 0.40327 0.40756 0.41374 0.41823 0.42405 Eigenvalues --- 0.43050 0.43712 0.44626 0.45554 0.45715 Eigenvalues --- 0.46400 0.46516 0.46762 0.46969 0.48881 Eigenvalues --- 0.49333 0.50177 0.51465 0.51817 0.52190 Eigenvalues --- 0.53359 0.54314 0.54594 0.55785 0.56974 Eigenvalues --- 0.59782 0.66490 1.26441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.55868732D-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: 0.28230 0.71770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003094 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 3.35107 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 0.00000 -0.00000 2.54506 R4 2.59068 0.00000 -0.00000 0.00000 -0.00000 2.59068 R5 1.82724 0.00000 -0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 -0.00000 0.00000 -0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 -0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 0.00000 0.00000 0.00000 0.00000 2.49592 R11 2.54624 0.00000 0.00000 -0.00000 0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 -0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 0.00000 -0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 0.00000 0.00000 -0.00000 0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 0.00000 2.96005 R22 2.79256 0.00000 -0.00000 0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 0.00000 2.64312 R24 2.63817 0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 -0.00000 0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 0.00000 -0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 0.00000 0.00000 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0.00000 2.10843 A60 2.06910 -0.00000 -0.00000 0.00000 -0.00000 2.06910 A61 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A62 2.09947 0.00000 -0.00000 -0.00000 -0.00000 2.09947 A63 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 -0.00000 0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 -0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 -0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 0.00000 0.00000 2.08913 A68 2.09357 -0.00000 -0.00000 0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 -0.00000 -0.00000 2.10049 A70 2.10643 0.00000 0.00000 -0.00000 0.00000 2.10643 A71 2.07849 0.00000 -0.00000 -0.00000 -0.00000 2.07849 A72 2.09827 -0.00000 -0.00000 0.00000 -0.00000 2.09827 A73 3.14133 0.00000 -0.00000 -0.00000 -0.00000 3.14133 A74 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D2 3.08228 0.00000 0.00000 -0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 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0.07240 D59 3.14046 0.00000 0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 0.00000 -0.00000 -3.13912 D63 -3.10990 -0.00000 -0.00000 0.00000 -0.00000 -3.10990 D64 0.09082 -0.00000 0.00000 -0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 -0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 -0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 0.00000 -0.00000 -0.03883 D68 3.04081 -0.00000 -0.00000 0.00000 -0.00000 3.04080 D69 3.05859 0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 0.00000 -0.00000 0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 0.00000 0.07932 D72 -3.11994 0.00000 0.00000 -0.00000 0.00000 -3.11993 D73 -3.07001 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01392 -0.00000 0.00000 -0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 0.00000 -0.00000 0.00497 D76 3.13618 0.00000 0.00000 0.00000 0.00000 3.13618 D77 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-0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 -0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 -0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.504377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190070 5.349958 7.722737 2 9 0 -0.346556 7.424136 1.450533 3 9 0 2.945776 10.164500 4.810112 4 8 0 2.716795 5.927496 5.037832 5 1 0 1.769442 5.740046 4.989394 6 7 0 5.184291 6.078376 1.635299 7 7 0 4.918874 8.143399 2.522921 8 7 0 4.749764 7.192661 3.469668 9 7 0 1.877530 7.722023 8.748460 10 7 0 -0.094211 9.155841 15.951774 11 6 0 5.177054 7.424495 1.445425 12 6 0 4.907396 5.971736 2.921934 13 6 0 4.409609 7.546439 4.825097 14 6 0 2.907859 7.320051 5.132564 15 6 0 2.009286 8.103233 4.116308 16 6 0 1.192927 7.401876 3.223023 17 6 0 0.433635 8.113252 2.305082 18 6 0 0.410135 9.510218 2.292651 19 6 0 1.248937 10.190777 3.153989 20 6 0 2.043161 9.495838 4.024219 21 6 0 2.555594 7.840712 6.469945 22 6 0 2.199200 7.118596 7.594461 23 6 0 1.758205 5.498296 9.347335 24 6 0 1.637112 6.842512 9.730233 25 6 0 1.268094 7.316333 11.073660 26 6 0 1.078327 6.427245 12.140663 27 6 0 0.727841 6.896012 13.397111 28 6 0 0.562312 8.272383 13.604357 29 6 0 0.751919 9.170812 12.544485 30 6 0 1.101780 8.691516 11.292743 31 6 0 0.200320 8.759813 14.899017 32 1 0 5.373560 7.889655 0.488796 33 1 0 4.812864 5.059322 3.492475 34 1 0 1.173325 6.319317 3.182819 35 1 0 -0.308270 10.011717 1.644769 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603933 4.615616 9.953052 38 1 0 1.206866 5.359117 12.003182 39 1 0 0.583186 6.203140 14.218666 40 1 0 0.623765 10.235378 12.707501 41 1 0 1.249758 9.378440 10.467169 42 1 0 4.665285 8.594499 4.965620 43 1 0 4.990883 6.931018 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792894 4.453892 4.581669 0.966934 0.000000 6 N 6.822965 5.695215 5.637978 4.205773 4.798501 7 N 6.502905 5.421449 3.634447 4.010505 4.666746 8 N 5.294921 5.486617 3.725988 2.862297 3.647188 9 N 2.603167 7.635119 4.755779 4.206359 4.250940 10 N 9.349852 14.606453 11.592909 11.723399 11.632481 11 C 7.254683 5.523612 4.879277 4.604266 5.197009 12 C 5.551412 5.646105 4.999243 3.045934 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862919 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045007 2.347813 3.636403 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823875 18 C 7.068364 2.373495 3.632516 5.068786 4.830563 19 C 6.722553 3.619621 2.371222 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882235 2.395273 2.687538 22 C 1.773307 6.657483 4.193746 2.867573 2.978500 23 C 1.687552 8.396331 6.615904 4.435643 4.364656 24 C 2.561937 8.533854 6.079128 4.901184 4.869137 25 C 3.993163 9.758242 7.082281 6.360725 6.305102 26 C 4.681302 10.830650 8.437501 7.306473 7.217377 27 C 6.060274 12.006414 9.451921 8.647052 8.550491 28 C 6.766359 12.217242 9.305900 9.139237 9.060214 29 C 6.317947 11.284206 8.100676 8.410094 8.359719 30 C 5.009524 10.028611 6.898878 7.026521 6.992078 31 C 8.190556 13.525710 10.549724 10.563978 10.477679 32 H 8.301480 5.819052 5.453698 5.621583 6.153525 33 H 4.985844 6.031707 5.593302 2.745061 3.459273 34 H 4.752293 2.555676 4.535978 2.444769 1.988624 35 H 8.057009 2.595143 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211803 3.376381 3.650221 37 H 2.420148 9.164334 7.683781 5.207579 5.092114 38 H 4.391922 10.864430 8.823592 7.149759 7.046618 39 H 6.745894 12.860034 10.478316 9.429527 9.316712 40 H 7.153216 11.643192 8.231981 9.042259 9.004985 41 H 4.964349 9.363079 5.957908 6.598403 6.596514 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727620 3.890552 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032877 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315422 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066935 16 C 4.494830 3.862988 3.571512 5.576884 12.913335 17 C 5.211339 4.490627 4.564288 6.614758 13.696635 18 C 5.916266 4.716984 5.058539 6.857723 13.673024 19 C 5.891117 4.249522 4.619972 6.147193 12.909626 20 C 5.220410 3.514642 3.596923 5.048991 12.122315 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850235 1.341384 8.902515 23 C 8.458727 7.972392 6.809352 2.306046 7.773524 24 C 8.870983 8.025436 7.000420 1.339857 6.859776 25 C 10.293288 9.334204 8.364090 2.437734 5.388475 26 C 11.284650 10.497426 9.447299 3.717824 4.831629 27 C 12.604313 11.720441 10.715316 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592659 29 C 12.174540 10.901873 10.111783 4.216135 3.510808 30 C 10.805629 9.580210 8.760985 2.831092 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003392 34 H 4.305893 4.218042 3.692686 5.782720 13.141489 35 H 6.755700 5.620035 6.071329 7.777072 14.334180 36 H 6.287981 4.768024 4.186308 2.555839 9.728228 37 H 9.172984 8.867972 7.653213 3.343001 7.712458 38 H 11.127904 10.554931 9.419919 4.077539 5.630212 39 H 13.398763 12.623520 11.570673 5.822841 3.490125 40 H 12.675674 11.249445 10.565015 4.854161 3.493736 41 H 10.216306 8.837354 8.123589 2.468152 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819887 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549529 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869642 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589139 4.446906 3.861068 2.421162 20 C 4.556525 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822639 7.171285 5.628097 4.733370 5.849135 24 C 9.028175 7.603022 5.678258 4.793892 5.765769 25 C 10.392043 9.027906 6.997613 6.163234 7.040832 26 C 11.497051 9.992708 8.115882 7.297790 8.250206 27 C 12.763918 11.316019 9.351893 8.557746 9.446311 28 C 13.032820 11.759545 9.612705 8.841934 9.599241 29 C 12.075619 10.958812 8.695184 7.937881 8.588065 30 C 10.732328 9.589075 7.354140 6.564346 7.257470 31 C 14.406599 13.167401 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502200 3.759277 3.830985 2.794921 2.180044 35 H 6.068133 6.719804 6.200844 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645554 7.885971 6.538919 5.679022 6.811414 38 H 11.467101 9.825390 8.158851 7.344660 8.389090 39 H 13.629050 12.098284 10.231574 9.445043 10.377945 40 H 12.468675 11.501541 9.148513 8.431837 8.959593 41 H 10.031621 9.050664 6.721150 5.953509 6.521999 42 H 3.744674 3.333789 1.087909 2.177300 2.831432 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790317 2.387775 1.381540 0.000000 20 C 2.397810 2.730852 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482616 4.292116 23 C 6.438195 7.627963 8.226869 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389759 6.305840 25 C 7.851463 8.844171 9.091499 8.425199 7.419272 26 C 8.971474 9.999846 10.340917 9.744414 8.730627 27 C 10.197268 11.162497 11.412452 10.772584 9.815308 28 C 10.436837 11.301129 11.380251 10.647154 9.770814 29 C 9.498067 10.298792 10.263144 9.458793 8.623682 30 C 8.172629 9.030995 9.063681 8.277002 7.373234 31 C 11.796529 12.612679 12.630424 11.878255 11.054367 32 H 5.019125 5.267992 5.524102 5.423184 5.115720 33 H 4.320197 5.469373 6.374486 6.256834 5.257060 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295578 8.490848 9.168643 8.799755 7.691590 38 H 9.014669 10.111197 10.590602 10.082407 9.026390 39 H 11.077587 12.066664 12.377260 11.780134 10.812037 40 H 9.915039 10.618375 10.442251 9.574049 8.829552 41 H 7.509174 8.299785 8.218582 7.358159 6.492679 42 H 4.064021 5.021645 5.107799 4.183484 2.928171 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226256 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474754 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281869 6.618386 7.223213 8.667978 34 H 3.876920 4.599331 6.246393 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899612 9.932471 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841378 3.490301 1.081581 2.238262 2.943199 38 H 6.212415 4.849466 2.716039 2.748067 2.167592 39 H 8.161784 6.879655 5.060369 4.654631 3.405784 40 H 6.955105 6.191890 5.917567 4.626287 3.406673 41 H 4.477456 3.776346 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700243 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504146 13.754804 13.975426 12.974612 11.645444 33 H 9.518883 10.870265 11.429835 10.739391 9.370654 34 H 8.958998 10.240254 10.620559 9.795377 8.450049 35 H 11.177427 12.202405 12.116721 10.983393 9.839440 36 H 6.256684 7.328339 7.316421 6.222816 4.923656 37 H 2.888582 4.222474 5.271523 5.309545 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309302 9.459301 9.569009 8.549021 7.262263 43 H 7.710105 8.960128 9.318272 8.507798 7.182841 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848284 4.165003 0.000000 34 H 12.007167 5.231223 3.863899 0.000000 35 H 13.322950 6.174351 7.359772 4.265506 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830693 37 H 6.603565 10.700540 7.227252 6.994574 10.089697 38 H 4.578616 12.503841 9.247986 8.872537 11.455961 39 H 2.673208 14.639035 11.586616 11.052225 13.168251 40 H 2.675694 13.317647 11.369116 10.312959 11.104177 41 H 4.596226 10.899090 8.944097 7.901003 8.981271 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216640 0.000000 39 H 8.329888 4.664507 2.451473 0.000000 40 H 6.545359 6.334780 4.961249 4.306299 0.000000 41 H 4.113441 4.803566 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482667 10.392352 8.886118 43 H 3.315434 6.043045 7.672738 9.782175 9.039119 41 42 43 41 H 0.000000 42 H 6.522839 0.000000 43 H 6.670699 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707831423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= 0.000044 -0.000025 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2528 1384. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 0.000000019 0.000000084 2 9 -0.000001228 -0.000000317 0.000000580 3 9 -0.000000636 0.000000002 -0.000000245 4 8 -0.000000327 -0.000000027 -0.000000077 5 1 -0.000000311 -0.000000076 0.000000142 6 7 -0.000001101 0.000000018 -0.000000644 7 7 -0.000001036 0.000000040 -0.000000634 8 7 -0.000000757 0.000000059 -0.000000593 9 7 0.000000410 -0.000000018 0.000000074 10 7 0.000001965 0.000000115 0.000000458 11 6 -0.000001237 0.000000058 -0.000000682 12 6 -0.000000814 0.000000064 -0.000000556 13 6 -0.000000462 0.000000077 -0.000000514 14 6 -0.000000397 -0.000000013 -0.000000138 15 6 -0.000000654 -0.000000129 0.000000026 16 6 -0.000000841 -0.000000148 0.000000207 17 6 -0.000001088 -0.000000272 0.000000388 18 6 -0.000001216 -0.000000354 0.000000297 19 6 -0.000001017 0.000000037 0.000000135 20 6 -0.000000743 -0.000000169 0.000000008 21 6 -0.000000125 0.000000002 -0.000000072 22 6 0.000000185 0.000000049 0.000000017 23 6 0.000000690 0.000000064 0.000000137 24 6 0.000000696 0.000000080 0.000000107 25 6 0.000000972 0.000000047 0.000000205 26 6 0.000001276 0.000000087 0.000000264 27 6 0.000001536 0.000000061 0.000000331 28 6 0.000001488 0.000000088 0.000000321 29 6 0.000001182 0.000000091 0.000000244 30 6 0.000000925 0.000000053 0.000000200 31 6 0.000001723 0.000000138 0.000000490 32 1 -0.000001481 0.000000018 -0.000000747 33 1 -0.000000617 0.000000071 -0.000000535 34 1 -0.000000768 -0.000000172 0.000000265 35 1 -0.000001356 -0.000000295 0.000000487 36 1 -0.000000156 0.000000010 -0.000000134 37 1 0.000000886 0.000000069 0.000000203 38 1 0.000001302 0.000000096 0.000000286 39 1 0.000001754 0.000000109 0.000000409 40 1 0.000001149 0.000000077 0.000000276 41 1 0.000000694 0.000000043 0.000000161 42 1 -0.000000506 0.000000105 -0.000000600 43 1 -0.000000279 0.000000144 -0.000000629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000017 Search for a local minimum. Step number 89 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 89 DE= -4.09D-12 DEPred=-1.50D-11 R= 2.72D-01 Trust test= 2.72D-01 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00313 0.00425 0.00573 0.00820 Eigenvalues --- 0.01189 0.01510 0.01542 0.01691 0.01787 Eigenvalues --- 0.01824 0.01891 0.01920 0.02037 0.02064 Eigenvalues --- 0.02076 0.02081 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02183 0.02202 0.02210 0.02254 Eigenvalues --- 0.02324 0.02387 0.02445 0.02467 0.02514 Eigenvalues --- 0.02533 0.03958 0.04661 0.04764 0.05474 Eigenvalues --- 0.05697 0.06314 0.06577 0.07213 0.07363 Eigenvalues --- 0.07629 0.08380 0.09402 0.11823 0.12595 Eigenvalues --- 0.14957 0.15731 0.15844 0.15888 0.15980 Eigenvalues --- 0.15991 0.16005 0.16008 0.16044 0.16091 Eigenvalues --- 0.16233 0.16556 0.18768 0.20918 0.22031 Eigenvalues --- 0.22660 0.22925 0.23077 0.23603 0.23769 Eigenvalues --- 0.23907 0.24277 0.24437 0.24751 0.24981 Eigenvalues --- 0.25063 0.25170 0.25558 0.25813 0.26175 Eigenvalues --- 0.27386 0.28686 0.31754 0.33424 0.34304 Eigenvalues --- 0.34388 0.34712 0.34979 0.35222 0.35328 Eigenvalues --- 0.35358 0.35390 0.35447 0.35572 0.35781 Eigenvalues --- 0.35865 0.35967 0.36394 0.36870 0.39871 Eigenvalues --- 0.40329 0.40887 0.41480 0.41933 0.42409 Eigenvalues --- 0.42921 0.43678 0.44606 0.45535 0.45690 Eigenvalues --- 0.46428 0.46509 0.46745 0.46954 0.48887 Eigenvalues --- 0.49336 0.50238 0.51509 0.51857 0.52205 Eigenvalues --- 0.53411 0.54279 0.54680 0.55780 0.56965 Eigenvalues --- 0.59796 0.66501 1.26453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.43198530D-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: 0.79931 0.20069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 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 3.35106 -0.00000 0.00000 -0.00000 0.00000 3.35106 R2 3.18901 -0.00000 -0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 -0.00000 0.00000 0.00000 0.00000 2.54506 R4 2.59068 0.00000 0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 -0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 0.00000 -0.00000 0.00000 2.53485 R14 2.53196 -0.00000 -0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 0.00000 0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 0.00000 -0.00000 0.00000 2.92819 R19 2.05585 0.00000 0.00000 -0.00000 0.00000 2.05585 R20 2.06509 -0.00000 -0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 0.00000 -0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 0.00000 -0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 -0.00000 -0.00000 -0.00000 2.04749 R27 2.64036 0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 0.00000 0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 -0.00000 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A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 0.00000 -0.00000 0.00000 2.11207 A7 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 -0.00000 -0.00000 -0.00000 -0.00000 1.95856 A9 2.01093 -0.00000 -0.00000 0.00000 -0.00000 2.01093 A10 2.15118 0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 -0.00000 0.00000 2.12106 A12 1.92566 -0.00000 -0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 -0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 -0.00000 0.00000 -0.00000 1.90805 A18 1.92079 0.00000 -0.00000 0.00000 -0.00000 1.92079 A19 1.88362 0.00000 0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 0.00000 -0.00000 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0.00070 D4 3.13496 0.00000 -0.00000 -0.00000 -0.00000 3.13496 D5 -2.88546 0.00000 -0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 -0.00000 -0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 -0.00000 0.00000 0.00000 1.28887 D8 0.00239 0.00000 -0.00000 0.00000 0.00000 0.00239 D9 3.13665 0.00000 -0.00000 0.00000 0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 -0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 -0.00000 -0.00000 0.00000 -0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 0.00000 -0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 -0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 -0.00000 0.00000 3.11201 D19 -0.03075 0.00000 0.00000 -0.00000 0.00000 -0.03075 D20 1.78342 0.00000 -0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 0.00000 -0.00000 -0.00000 -0.00000 -0.33295 D22 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D58 0.07240 -0.00000 -0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 0.00000 3.14046 D60 -0.05739 0.00000 0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 -0.00000 0.00000 -0.00000 0.05874 D62 -3.13912 0.00000 0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 -0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 -0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 -0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 0.00000 -0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 -0.00000 -3.11993 D73 -3.07000 0.00000 -0.00000 -0.00000 -0.00000 -3.07000 D74 0.01393 0.00000 -0.00000 0.00000 -0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 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0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D98 -0.00207 0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D106 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.686745D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190066 5.349958 7.722736 2 9 0 -0.346555 7.424141 1.450532 3 9 0 2.945779 10.164500 4.810112 4 8 0 2.716793 5.927496 5.037831 5 1 0 1.769440 5.740047 4.989393 6 7 0 5.184290 6.078373 1.635300 7 7 0 4.918875 8.143396 2.522921 8 7 0 4.749764 7.192659 3.469669 9 7 0 1.877529 7.722023 8.748460 10 7 0 -0.094209 9.155840 15.951775 11 6 0 5.177055 7.424492 1.445426 12 6 0 4.907395 5.971734 2.921935 13 6 0 4.409609 7.546437 4.825098 14 6 0 2.907858 7.320051 5.132564 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401878 3.223022 17 6 0 0.433636 8.113256 2.305081 18 6 0 0.410138 9.510221 2.292650 19 6 0 1.248941 10.190779 3.153989 20 6 0 2.043163 9.495840 4.024219 21 6 0 2.555593 7.840712 6.469945 22 6 0 2.199199 7.118596 7.594460 23 6 0 1.758202 5.498297 9.347335 24 6 0 1.637110 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078337 6.427246 12.140665 27 6 0 0.727851 6.896012 13.397114 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751909 9.170811 12.544483 30 6 0 1.101770 8.691515 11.292741 31 6 0 0.200321 8.759812 14.899018 32 1 0 5.373561 7.889652 0.488797 33 1 0 4.812862 5.059319 3.492476 34 1 0 1.173324 6.319319 3.182818 35 1 0 -0.308266 10.011721 1.644769 36 1 0 2.567367 8.918200 6.597740 37 1 0 1.603928 4.615617 9.953051 38 1 0 1.206885 5.359119 12.003186 39 1 0 0.583205 6.203141 14.218670 40 1 0 0.623747 10.235376 12.707497 41 1 0 1.249740 9.378439 10.467166 42 1 0 4.665286 8.594497 4.965620 43 1 0 4.990882 6.931016 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076527 0.000000 3 F 5.677525 5.443878 0.000000 4 O 2.796374 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695216 5.637978 4.205773 4.798501 7 N 6.502904 5.421448 3.634447 4.010505 4.666745 8 N 5.294920 5.486617 3.725988 2.862297 3.647187 9 N 2.603167 7.635119 4.755779 4.206359 4.250940 10 N 9.349851 14.606454 11.592910 11.723399 11.632482 11 C 7.254682 5.523612 4.879277 4.604266 5.197009 12 C 5.551412 5.646106 4.999244 3.045934 3.764947 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492813 17 C 6.330233 1.346786 4.098005 4.178310 3.823875 18 C 7.068364 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886618 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811931 5.812960 2.882234 2.395273 2.687539 22 C 1.773307 6.657483 4.193746 2.867573 2.978500 23 C 1.687552 8.396331 6.615903 4.435643 4.364656 24 C 2.561937 8.533854 6.079128 4.901184 4.869138 25 C 3.993162 9.758243 7.082281 6.360724 6.305102 26 C 4.681302 10.830654 8.437500 7.306472 7.217379 27 C 6.060273 12.006418 9.451921 8.647052 8.550492 28 C 6.766359 12.217243 9.305900 9.139237 9.060215 29 C 6.317947 11.284203 8.100677 8.410094 8.359718 30 C 5.009523 10.028607 6.898879 7.026521 6.992077 31 C 8.190556 13.525711 10.549725 10.563978 10.477679 32 H 8.301480 5.819052 5.453699 5.621583 6.153524 33 H 4.985843 6.031708 5.593302 2.745061 3.459273 34 H 4.752293 2.555676 4.535978 2.444769 1.988624 35 H 8.057009 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211802 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207579 5.092115 38 H 4.391922 10.864438 8.823590 7.149758 7.046621 39 H 6.745894 12.860041 10.478315 9.429527 9.316714 40 H 7.153216 11.643187 8.231983 9.042259 9.004983 41 H 4.964349 9.363072 5.957910 6.598403 6.596512 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727621 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066936 16 C 4.494831 3.862988 3.571512 5.576884 12.913336 17 C 5.211340 4.490626 4.564288 6.614758 13.696636 18 C 5.916267 4.716984 5.058540 6.857723 13.673026 19 C 5.891118 4.249522 4.619972 6.147194 12.909627 20 C 5.220411 3.514643 3.596923 5.048991 12.122316 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902516 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364090 2.437734 5.388475 26 C 11.284647 10.497423 9.447297 3.717824 4.831630 27 C 12.604310 11.720439 10.715313 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592660 29 C 12.174541 10.901875 10.111784 4.216135 3.510808 30 C 10.805631 9.580212 8.760987 2.831092 4.832448 31 C 14.420689 13.259430 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305893 4.218041 3.692686 5.782721 13.141489 35 H 6.755700 5.620035 6.071330 7.777072 14.334182 36 H 6.287981 4.768024 4.186308 2.555839 9.728229 37 H 9.172983 8.867971 7.653213 3.343001 7.712457 38 H 11.127899 10.554927 9.419914 4.077539 5.630212 39 H 13.398760 12.623516 11.570670 5.822841 3.490125 40 H 12.675677 11.249448 10.565019 4.854162 3.493736 41 H 10.216309 8.837358 8.123593 2.468153 5.651255 42 H 4.206100 2.496914 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557007 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991646 3.596468 2.567885 1.398679 17 C 4.869643 4.998114 4.741321 3.840001 2.400691 18 C 5.271769 5.756928 5.124988 4.370419 2.804035 19 C 5.099178 5.589140 4.446906 3.861068 2.421162 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619824 23 C 8.822638 7.171284 5.628096 4.733369 5.849135 24 C 9.028174 7.603021 5.678257 4.793892 5.765769 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497049 9.992705 8.115879 7.297789 8.250207 27 C 12.763915 11.316017 9.351890 8.557746 9.446312 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075621 10.958813 8.695186 7.937882 8.588065 30 C 10.732330 9.589076 7.354142 6.564347 7.257469 31 C 14.406599 13.167400 10.985183 10.236566 10.953095 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502199 3.759277 3.830985 2.794921 2.180044 35 H 6.068133 6.719805 6.200843 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679021 6.811414 38 H 11.467097 9.825385 8.158845 7.344658 8.389092 39 H 13.629047 12.098280 10.231570 9.445042 10.377947 40 H 12.468678 11.501544 9.148517 8.431838 8.959592 41 H 10.031625 9.050667 6.721155 5.953510 6.521997 42 H 3.744675 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387775 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482617 4.292116 23 C 6.438195 7.627963 8.226870 7.786929 6.663116 24 C 6.546295 7.628631 7.996234 7.389760 6.305840 25 C 7.851463 8.844172 9.091499 8.425200 7.419272 26 C 8.971477 9.999849 10.340920 9.744416 8.730628 27 C 10.197271 11.162501 11.412455 10.772587 9.815310 28 C 10.436838 11.301130 11.380252 10.647155 9.770815 29 C 9.498066 10.298790 10.263142 9.458792 8.623681 30 C 8.172627 9.030992 9.063679 8.277001 7.373234 31 C 11.796530 12.612681 12.630425 11.878256 11.054368 32 H 5.019125 5.267992 5.524102 5.423185 5.115721 33 H 4.320198 5.469374 6.374487 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900913 2.689139 37 H 7.295578 8.490848 9.168643 8.799755 7.691589 38 H 9.014674 10.111203 10.590607 10.082411 9.026391 39 H 11.077591 12.066670 12.377265 11.780137 10.812039 40 H 9.915036 10.618371 10.442247 9.574047 8.829552 41 H 7.509170 8.299779 8.218577 7.358155 6.492678 42 H 4.064020 5.021645 5.107798 4.183484 2.928171 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028038 4.733104 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108506 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748914 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862205 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667977 34 H 3.876920 4.599332 6.246393 6.584639 7.954143 35 H 6.016419 7.075053 9.163559 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212413 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477458 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911076 7.105122 43 H 2.769089 3.485391 5.213509 5.386454 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504144 13.754802 13.975426 12.974614 11.645445 33 H 9.518880 10.870262 11.429834 10.739392 9.370656 34 H 8.959001 10.240257 10.620560 9.795375 8.450047 35 H 11.177432 12.202409 12.116723 10.983391 9.839437 36 H 6.256683 7.328339 7.316421 6.222817 4.923657 37 H 2.888582 4.222474 5.271522 5.309544 4.319708 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411515 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309299 9.459298 9.569009 8.549024 7.262266 43 H 7.710100 8.960124 9.318271 8.507800 7.182844 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007168 5.231223 3.863900 0.000000 35 H 13.322952 6.174351 7.359773 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227251 6.994575 10.089697 38 H 4.578616 12.503837 9.247980 8.872542 11.455968 39 H 2.673208 14.639032 11.586612 11.052229 13.168257 40 H 2.675695 13.317650 11.369119 10.312956 11.104172 41 H 4.596226 10.899093 8.944100 7.900998 8.981265 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692599 5.132248 2.762300 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613382 2.216640 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545361 6.334779 4.961249 4.306299 0.000000 41 H 4.113443 4.803565 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482661 10.392348 8.886123 43 H 3.315434 6.043044 7.672730 9.782168 9.039124 41 42 43 41 H 0.000000 42 H 6.522846 0.000000 43 H 6.670706 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552121 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4707876213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.chk" B after Tr= -0.000009 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2908 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2675. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1716 224. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0072 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000307 0.000000037 0.000000145 2 9 -0.000001243 -0.000000336 0.000000551 3 9 -0.000000671 -0.000000006 -0.000000265 4 8 -0.000000371 -0.000000043 -0.000000076 5 1 -0.000000271 -0.000000072 0.000000137 6 7 -0.000001103 -0.000000036 -0.000000645 7 7 -0.000001038 0.000000005 -0.000000612 8 7 -0.000000752 0.000000043 -0.000000625 9 7 0.000000433 -0.000000138 -0.000000003 10 7 0.000001949 0.000000136 0.000000508 11 6 -0.000001240 0.000000126 -0.000000680 12 6 -0.000000824 0.000000090 -0.000000504 13 6 -0.000000436 0.000000093 -0.000000511 14 6 -0.000000449 0.000000025 -0.000000031 15 6 -0.000000635 -0.000000190 0.000000048 16 6 -0.000000802 -0.000000111 0.000000239 17 6 -0.000001124 -0.000000407 0.000000381 18 6 -0.000001352 -0.000000589 0.000000156 19 6 -0.000000949 0.000000640 0.000000201 20 6 -0.000000605 -0.000000421 0.000000129 21 6 -0.000000167 -0.000000037 0.000000013 22 6 0.000000203 0.000000169 -0.000000027 23 6 0.000000712 0.000000050 0.000000070 24 6 0.000000704 0.000000169 0.000000049 25 6 0.000000970 0.000000042 0.000000204 26 6 0.000001248 0.000000082 0.000000317 27 6 0.000001489 0.000000261 0.000000379 28 6 0.000001457 0.000000144 0.000000433 29 6 0.000001171 -0.000000031 0.000000409 30 6 0.000000922 0.000000100 0.000000263 31 6 0.000001833 -0.000000014 0.000000104 32 1 -0.000001477 0.000000016 -0.000000761 33 1 -0.000000614 0.000000082 -0.000000550 34 1 -0.000000769 -0.000000162 0.000000260 35 1 -0.000001382 -0.000000248 0.000000457 36 1 -0.000000150 -0.000000065 -0.000000147 37 1 0.000000891 0.000000080 0.000000198 38 1 0.000001288 0.000000090 0.000000277 39 1 0.000001747 0.000000118 0.000000359 40 1 0.000001177 0.000000033 0.000000251 41 1 0.000000713 0.000000038 0.000000158 42 1 -0.000000508 0.000000080 -0.000000607 43 1 -0.000000284 0.000000157 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 RMS 0.000000631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000067 Search for a local minimum. Step number 90 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 90 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00046 0.00318 0.00425 0.00578 0.00826 Eigenvalues --- 0.01186 0.01512 0.01543 0.01696 0.01787 Eigenvalues --- 0.01823 0.01870 0.01919 0.02037 0.02064 Eigenvalues --- 0.02077 0.02093 0.02128 0.02133 0.02170 Eigenvalues --- 0.02174 0.02183 0.02202 0.02211 0.02239 Eigenvalues --- 0.02326 0.02389 0.02450 0.02468 0.02515 Eigenvalues --- 0.02529 0.03953 0.04665 0.04769 0.05468 Eigenvalues --- 0.05715 0.06278 0.06581 0.07248 0.07373 Eigenvalues --- 0.07653 0.08382 0.09420 0.12211 0.12697 Eigenvalues --- 0.14963 0.15739 0.15866 0.15892 0.15982 Eigenvalues --- 0.15992 0.16006 0.16008 0.16049 0.16101 Eigenvalues --- 0.16250 0.16547 0.18772 0.20780 0.22034 Eigenvalues --- 0.22663 0.22974 0.23119 0.23609 0.23772 Eigenvalues --- 0.23913 0.24311 0.24443 0.24775 0.24975 Eigenvalues --- 0.25056 0.25178 0.25550 0.25814 0.26217 Eigenvalues --- 0.27400 0.28697 0.31822 0.33444 0.34344 Eigenvalues --- 0.34398 0.34722 0.34978 0.35224 0.35326 Eigenvalues --- 0.35359 0.35392 0.35446 0.35574 0.35795 Eigenvalues --- 0.35870 0.35969 0.36414 0.36837 0.39882 Eigenvalues --- 0.40279 0.40906 0.41277 0.41886 0.42405 Eigenvalues --- 0.43117 0.43753 0.44616 0.45551 0.45824 Eigenvalues --- 0.46376 0.46529 0.46770 0.47012 0.48966 Eigenvalues --- 0.49198 0.50109 0.51497 0.51835 0.52186 Eigenvalues --- 0.53585 0.54335 0.54721 0.55842 0.57004 Eigenvalues --- 0.59848 0.66556 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.34622628D-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: 0.22397 0.77603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 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 3.35106 -0.00000 -0.00000 -0.00000 -0.00000 3.35106 R2 3.18901 -0.00000 0.00000 -0.00000 -0.00000 3.18901 R3 2.54506 0.00000 -0.00000 0.00000 0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 0.00000 0.00000 2.59068 R5 1.82724 -0.00000 0.00000 -0.00000 -0.00000 1.82724 R6 2.66223 0.00000 0.00000 -0.00000 -0.00000 2.66223 R7 2.56901 0.00000 -0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 -0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 -0.00000 0.00000 0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 -0.00000 -0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 -0.00000 0.00000 -0.00000 -0.00000 2.53196 R15 2.19719 0.00000 0.00000 -0.00000 0.00000 2.19719 R16 2.04416 0.00000 -0.00000 0.00000 0.00000 2.04416 R17 2.04139 -0.00000 0.00000 -0.00000 -0.00000 2.04139 R18 2.92819 0.00000 -0.00000 0.00000 0.00000 2.92819 R19 2.05585 -0.00000 -0.00000 -0.00000 -0.00000 2.05585 R20 2.06509 -0.00000 0.00000 -0.00000 -0.00000 2.06509 R21 2.96005 -0.00000 0.00000 -0.00000 -0.00000 2.96005 R22 2.79256 -0.00000 -0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 -0.00000 -0.00000 2.64312 R24 2.63817 0.00000 -0.00000 0.00000 -0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 -0.00000 0.00000 -0.00000 0.00000 2.04749 R27 2.64036 0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 0.00000 -0.00000 0.00000 0.00000 2.61073 R29 2.05916 0.00000 -0.00000 0.00000 0.00000 2.05916 R30 2.58487 0.00000 -0.00000 0.00000 0.00000 2.58487 R31 2.61371 -0.00000 0.00000 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-0.00000 1.78744 A4 1.78535 0.00000 0.00000 -0.00000 -0.00000 1.78535 A5 1.91539 0.00000 -0.00000 0.00000 0.00000 1.91539 A6 2.11207 -0.00000 -0.00000 -0.00000 -0.00000 2.11207 A7 2.25519 0.00000 0.00000 -0.00000 -0.00000 2.25519 A8 1.95856 0.00000 0.00000 -0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 0.00000 0.00000 0.00000 0.00000 2.15118 A11 2.12106 0.00000 -0.00000 0.00000 0.00000 2.12106 A12 1.92566 -0.00000 0.00000 -0.00000 -0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 0.00000 -0.00000 0.00000 0.00000 2.14171 A15 1.95995 -0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.90805 -0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 0.00000 0.00000 -0.00000 -0.00000 1.92079 A19 1.88362 0.00000 -0.00000 0.00000 0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 0.00000 0.00000 1.91329 A21 1.83642 0.00000 -0.00000 0.00000 0.00000 1.83642 A22 1.95282 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0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 0.00000 -0.00000 0.00000 0.00000 -2.88546 D6 -0.78543 0.00000 -0.00000 0.00000 0.00000 -0.78543 D7 1.28887 0.00000 -0.00000 0.00000 0.00000 1.28887 D8 0.00239 0.00000 -0.00000 0.00000 -0.00000 0.00239 D9 3.13665 0.00000 -0.00000 0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 0.00000 0.00000 0.00000 -0.00466 D11 3.13817 0.00000 0.00000 -0.00000 0.00000 3.13817 D12 -0.00372 0.00000 -0.00000 0.00000 0.00000 -0.00372 D13 -3.11354 0.00000 0.00000 -0.00000 0.00000 -3.11354 D14 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D15 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D16 0.00557 -0.00000 -0.00000 -0.00000 -0.00000 0.00557 D17 -3.13720 -0.00000 -0.00000 -0.00000 -0.00000 -3.13720 D18 3.11201 -0.00000 -0.00000 0.00000 -0.00000 3.11201 D19 -0.03075 -0.00000 -0.00000 0.00000 -0.00000 -0.03075 D20 1.78342 -0.00000 0.00000 0.00000 0.00000 1.78342 D21 -0.33295 -0.00000 0.00000 0.00000 0.00000 -0.33295 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D58 0.07240 0.00000 0.00000 -0.00000 -0.00000 0.07240 D59 3.14046 -0.00000 -0.00000 0.00000 -0.00000 3.14046 D60 -0.05739 0.00000 -0.00000 0.00000 0.00000 -0.05739 D61 0.05874 -0.00000 0.00000 -0.00000 0.00000 0.05874 D62 -3.13912 0.00000 -0.00000 0.00000 0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 -0.00000 -0.00000 -3.10990 D64 0.09082 0.00000 0.00000 -0.00000 -0.00000 0.09082 D65 0.08874 -0.00000 0.00000 -0.00000 -0.00000 0.08874 D66 -2.99373 -0.00000 0.00000 -0.00000 -0.00000 -2.99373 D67 -0.03883 0.00000 -0.00000 0.00000 0.00000 -0.03883 D68 3.04080 0.00000 -0.00000 0.00000 0.00000 3.04080 D69 3.05859 0.00000 -0.00000 0.00000 0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 0.00000 0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 -0.00000 0.00000 0.07932 D72 -3.11993 -0.00000 0.00000 -0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 -0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 -0.00000 0.00000 0.01393 D75 0.00497 0.00000 -0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 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0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 0.00000 -0.00000 0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 -0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 -0.00000 0.00000 -0.00000 0.00039 D104 3.14080 0.00000 -0.00000 0.00000 -0.00000 3.14080 D105 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.947905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190069 5.349958 7.722737 2 9 0 -0.346556 7.424137 1.450533 3 9 0 2.945776 10.164500 4.810112 4 8 0 2.716795 5.927496 5.037832 5 1 0 1.769442 5.740046 4.989394 6 7 0 5.184290 6.078375 1.635299 7 7 0 4.918874 8.143398 2.522921 8 7 0 4.749764 7.192661 3.469669 9 7 0 1.877530 7.722023 8.748460 10 7 0 -0.094210 9.155840 15.951774 11 6 0 5.177054 7.424494 1.445426 12 6 0 4.907396 5.971735 2.921935 13 6 0 4.409609 7.546439 4.825097 14 6 0 2.907858 7.320051 5.132565 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401876 3.223023 17 6 0 0.433636 8.113253 2.305082 18 6 0 0.410136 9.510218 2.292650 19 6 0 1.248938 10.190778 3.153989 20 6 0 2.043161 9.495839 4.024219 21 6 0 2.555594 7.840713 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758204 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078329 6.427245 12.140663 27 6 0 0.727843 6.896012 13.397112 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751917 9.170812 12.544485 30 6 0 1.101778 8.691516 11.292743 31 6 0 0.200321 8.759812 14.899017 32 1 0 5.373560 7.889654 0.488796 33 1 0 4.812863 5.059321 3.492476 34 1 0 1.173325 6.319317 3.182819 35 1 0 -0.308269 10.011717 1.644769 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603932 4.615617 9.953051 38 1 0 1.206871 5.359118 12.003183 39 1 0 0.583190 6.203140 14.218667 40 1 0 0.623761 10.235377 12.707500 41 1 0 1.249754 9.378440 10.467169 42 1 0 4.665285 8.594499 4.965620 43 1 0 4.990883 6.931018 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076526 0.000000 3 F 5.677524 5.443879 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695215 5.637978 4.205773 4.798500 7 N 6.502905 5.421448 3.634448 4.010505 4.666745 8 N 5.294921 5.486617 3.725988 2.862297 3.647187 9 N 2.603167 7.635119 4.755778 4.206359 4.250941 10 N 9.349851 14.606453 11.592909 11.723399 11.632482 11 C 7.254683 5.523612 4.879277 4.604266 5.197008 12 C 5.551412 5.646105 4.999244 3.045933 3.764946 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886619 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811930 5.812960 2.882234 2.395273 2.687539 22 C 1.773307 6.657483 4.193745 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435642 4.364656 24 C 2.561937 8.533854 6.079127 4.901183 4.869138 25 C 3.993162 9.758242 7.082280 6.360724 6.305103 26 C 4.681302 10.830650 8.437500 7.306472 7.217378 27 C 6.060273 12.006415 9.451920 8.647052 8.550491 28 C 6.766359 12.217243 9.305899 9.139237 9.060215 29 C 6.317947 11.284205 8.100676 8.410094 8.359720 30 C 5.009523 10.028610 6.898877 7.026521 6.992078 31 C 8.190556 13.525710 10.549724 10.563978 10.477680 32 H 8.301480 5.819052 5.453699 5.621583 6.153524 33 H 4.985843 6.031707 5.593302 2.745061 3.459272 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057008 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211802 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207578 5.092115 38 H 4.391922 10.864431 8.823591 7.149758 7.046618 39 H 6.745894 12.860035 10.478315 9.429527 9.316712 40 H 7.153216 11.643191 8.231981 9.042259 9.004985 41 H 4.964349 9.363078 5.957908 6.598403 6.596515 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727620 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066935 16 C 4.494830 3.862988 3.571512 5.576884 12.913335 17 C 5.211339 4.490626 4.564287 6.614758 13.696636 18 C 5.916266 4.716984 5.058539 6.857723 13.673025 19 C 5.891118 4.249522 4.619972 6.147193 12.909626 20 C 5.220410 3.514643 3.596923 5.048991 12.122315 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902515 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364090 2.437734 5.388475 26 C 11.284649 10.497425 9.447298 3.717824 4.831629 27 C 12.604312 11.720441 10.715315 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592659 29 C 12.174540 10.901874 10.111783 4.216135 3.510808 30 C 10.805629 9.580210 8.760985 2.831092 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305893 4.218041 3.692686 5.782720 13.141489 35 H 6.755700 5.620034 6.071329 7.777072 14.334181 36 H 6.287981 4.768024 4.186308 2.555839 9.728228 37 H 9.172983 8.867971 7.653213 3.343001 7.712457 38 H 11.127902 10.554930 9.419917 4.077539 5.630212 39 H 13.398762 12.623518 11.570672 5.822841 3.490125 40 H 12.675675 11.249446 10.565016 4.854162 3.493736 41 H 10.216307 8.837355 8.123590 2.468153 5.651255 42 H 4.206100 2.496913 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991645 3.596468 2.567885 1.398679 17 C 4.869642 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861069 2.421163 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619823 23 C 8.822638 7.171284 5.628096 4.733369 5.849135 24 C 9.028174 7.603021 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497050 9.992707 8.115881 7.297789 8.250206 27 C 12.763917 11.316018 9.351892 8.557746 9.446311 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075619 10.958812 8.695185 7.937881 8.588065 30 C 10.732329 9.589075 7.354141 6.564346 7.257470 31 C 14.406599 13.167400 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502199 3.759276 3.830985 2.794921 2.180044 35 H 6.068132 6.719804 6.200843 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679021 6.811413 38 H 11.467100 9.825388 8.158849 7.344659 8.389090 39 H 13.629049 12.098283 10.231572 9.445042 10.377946 40 H 12.468676 11.501541 9.148514 8.431837 8.959593 41 H 10.031622 9.050665 6.721152 5.953510 6.521999 42 H 3.744674 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482617 4.292115 23 C 6.438195 7.627962 8.226869 7.786929 6.663115 24 C 6.546295 7.628631 7.996234 7.389759 6.305839 25 C 7.851463 8.844171 9.091499 8.425199 7.419271 26 C 8.971475 9.999846 10.340917 9.744414 8.730627 27 C 10.197269 11.162498 11.412452 10.772585 9.815308 28 C 10.436837 11.301129 11.380251 10.647155 9.770815 29 C 9.498067 10.298792 10.263144 9.458794 8.623682 30 C 8.172629 9.030994 9.063681 8.277002 7.373234 31 C 11.796530 12.612680 12.630424 11.878256 11.054367 32 H 5.019125 5.267992 5.524102 5.423184 5.115721 33 H 4.320197 5.469373 6.374486 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295577 8.490847 9.168643 8.799755 7.691589 38 H 9.014670 10.111198 10.590602 10.082408 9.026389 39 H 11.077587 12.066665 12.377261 11.780135 10.812037 40 H 9.915039 10.618374 10.442250 9.574049 8.829552 41 H 7.509174 8.299784 8.218581 7.358158 6.492679 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667978 34 H 3.876920 4.599331 6.246392 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504145 13.754803 13.975426 12.974613 11.645444 33 H 9.518882 10.870264 11.429834 10.739391 9.370654 34 H 8.958999 10.240254 10.620559 9.795377 8.450048 35 H 11.177428 12.202406 12.116722 10.983393 9.839440 36 H 6.256684 7.328339 7.316421 6.222817 4.923656 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309301 9.459300 9.569009 8.549022 7.262264 43 H 7.710104 8.960127 9.318271 8.507798 7.182842 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231223 3.863899 0.000000 35 H 13.322952 6.174350 7.359772 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503840 9.247983 8.872538 11.455962 39 H 2.673208 14.639034 11.586614 11.052226 13.168252 40 H 2.675694 13.317648 11.369117 10.312958 11.104177 41 H 4.596226 10.899091 8.944097 7.901002 8.981271 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545360 6.334780 4.961249 4.306299 0.000000 41 H 4.113442 4.803566 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482665 10.392351 8.886119 43 H 3.315434 6.043044 7.672736 9.782173 9.039120 41 42 43 41 H 0.000000 42 H 6.522841 0.000000 43 H 6.670701 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708278761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2017 727. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 A.U. after 5 cycles NFock= 5 Conv=0.64D-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 0.000000329 0.000000007 0.000000051 2 9 -0.000001223 -0.000000306 0.000000589 3 9 -0.000000651 -0.000000018 -0.000000268 4 8 -0.000000295 -0.000000037 -0.000000079 5 1 -0.000000345 -0.000000085 0.000000145 6 7 -0.000001108 0.000000080 -0.000000638 7 7 -0.000001032 0.000000058 -0.000000676 8 7 -0.000000763 0.000000075 -0.000000521 9 7 0.000000411 0.000000073 0.000000054 10 7 0.000001966 0.000000112 0.000000447 11 6 -0.000001231 -0.000000007 -0.000000689 12 6 -0.000000795 0.000000041 -0.000000638 13 6 -0.000000499 0.000000072 -0.000000512 14 6 -0.000000363 0.000000052 -0.000000180 15 6 -0.000000677 -0.000000099 0.000000020 16 6 -0.000000828 -0.000000168 0.000000235 17 6 -0.000001087 -0.000000200 0.000000357 18 6 -0.000001130 -0.000000187 0.000000395 19 6 -0.000001063 -0.000000323 0.000000094 20 6 -0.000000789 -0.000000028 -0.000000045 21 6 -0.000000103 0.000000010 -0.000000165 22 6 0.000000174 0.000000012 0.000000035 23 6 0.000000687 0.000000047 0.000000164 24 6 0.000000679 0.000000000 0.000000195 25 6 0.000000964 0.000000074 0.000000213 26 6 0.000001268 0.000000088 0.000000260 27 6 0.000001530 0.000000029 0.000000332 28 6 0.000001491 0.000000073 0.000000315 29 6 0.000001197 0.000000117 0.000000218 30 6 0.000000939 0.000000035 0.000000186 31 6 0.000001708 0.000000158 0.000000547 32 1 -0.000001484 0.000000014 -0.000000728 33 1 -0.000000620 0.000000060 -0.000000516 34 1 -0.000000768 -0.000000177 0.000000263 35 1 -0.000001338 -0.000000324 0.000000511 36 1 -0.000000157 0.000000039 -0.000000125 37 1 0.000000879 0.000000047 0.000000217 38 1 0.000001302 0.000000089 0.000000288 39 1 0.000001751 0.000000111 0.000000417 40 1 0.000001146 0.000000090 0.000000285 41 1 0.000000694 0.000000050 0.000000157 42 1 -0.000000502 0.000000112 -0.000000597 43 1 -0.000000266 0.000000132 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000019 Search for a local minimum. Step number 91 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 91 DE= 1.96D-11 DEPred=-2.95D-12 R=-6.63D+00 Trust test=-6.63D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00048 0.00314 0.00426 0.00567 0.00815 Eigenvalues --- 0.01188 0.01510 0.01543 0.01691 0.01787 Eigenvalues --- 0.01825 0.01893 0.01919 0.02038 0.02064 Eigenvalues --- 0.02077 0.02083 0.02128 0.02132 0.02169 Eigenvalues --- 0.02174 0.02184 0.02202 0.02211 0.02259 Eigenvalues --- 0.02325 0.02388 0.02447 0.02467 0.02514 Eigenvalues --- 0.02533 0.03962 0.04662 0.04764 0.05476 Eigenvalues --- 0.05705 0.06319 0.06577 0.07228 0.07368 Eigenvalues --- 0.07645 0.08380 0.09406 0.11817 0.12595 Eigenvalues --- 0.14975 0.15742 0.15842 0.15888 0.15983 Eigenvalues --- 0.15992 0.16005 0.16008 0.16047 0.16092 Eigenvalues --- 0.16238 0.16557 0.18764 0.20942 0.22031 Eigenvalues --- 0.22659 0.22923 0.23074 0.23564 0.23766 Eigenvalues --- 0.23908 0.24281 0.24443 0.24754 0.24989 Eigenvalues --- 0.25063 0.25171 0.25563 0.25812 0.26175 Eigenvalues --- 0.27392 0.28696 0.31799 0.33434 0.34299 Eigenvalues --- 0.34390 0.34716 0.34981 0.35222 0.35330 Eigenvalues --- 0.35357 0.35391 0.35447 0.35572 0.35788 Eigenvalues --- 0.35866 0.35970 0.36400 0.36851 0.39881 Eigenvalues --- 0.40352 0.40736 0.41598 0.41877 0.42405 Eigenvalues --- 0.42844 0.43635 0.44613 0.45541 0.45836 Eigenvalues --- 0.46451 0.46503 0.46746 0.46938 0.48977 Eigenvalues --- 0.49283 0.50203 0.51494 0.52015 0.52253 Eigenvalues --- 0.53480 0.54269 0.54608 0.55813 0.57012 Eigenvalues --- 0.59796 0.66495 1.26451 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.20893310D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99018 0.00982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 -0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 -0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 -0.00000 -0.00000 -0.00000 -0.00000 2.56901 R8 2.49521 -0.00000 -0.00000 -0.00000 -0.00000 2.49521 R9 2.55556 0.00000 0.00000 0.00000 0.00000 2.55556 R10 2.49592 0.00000 -0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 0.00000 0.00000 0.00000 0.00000 2.54624 R12 2.72413 0.00000 0.00000 0.00000 0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 -0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 -0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 -0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 -0.00000 -0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 0.00000 0.00000 0.00000 0.00000 2.62202 R26 2.04749 0.00000 -0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 -0.00000 -0.00000 -0.00000 2.64036 R28 2.61073 -0.00000 -0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 -0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 -0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 -0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 0.00000 -0.00000 -0.00000 -0.00000 2.78084 R36 2.64898 0.00000 0.00000 0.00000 0.00000 2.64898 R37 2.65019 -0.00000 -0.00000 -0.00000 -0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 0.00000 0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 A1 1.55408 0.00000 -0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 -0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 -0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 -0.00000 0.00000 0.00000 1.95856 A9 2.01093 0.00000 0.00000 0.00000 0.00000 2.01093 A10 2.15118 -0.00000 -0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 -0.00000 -0.00000 -0.00000 -0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 0.00000 0.00000 0.00000 0.00000 2.21581 A14 2.14171 -0.00000 -0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 0.00000 0.00000 1.95995 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 -0.00000 -0.00000 -0.00000 -0.00000 1.90805 A18 1.92079 -0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 -0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 -0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 -0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 -0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 -0.00000 -0.00000 -0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 -0.00000 -0.00000 -0.00000 1.84860 A27 2.09262 0.00000 0.00000 0.00000 0.00000 2.09262 A28 2.12661 0.00000 -0.00000 -0.00000 -0.00000 2.12661 A29 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A30 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07697 A31 2.13563 0.00000 -0.00000 -0.00000 -0.00000 2.13563 A32 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A33 2.06514 0.00000 0.00000 0.00000 0.00000 2.06514 A34 2.09000 -0.00000 -0.00000 0.00000 0.00000 2.09000 A35 2.12668 -0.00000 -0.00000 -0.00000 -0.00000 2.12668 A36 2.06776 -0.00000 -0.00000 -0.00000 -0.00000 2.06776 A37 2.06750 0.00000 0.00000 0.00000 0.00000 2.06750 A38 2.14631 0.00000 0.00000 0.00000 0.00000 2.14631 A39 2.09313 0.00000 0.00000 0.00000 0.00000 2.09314 A40 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A41 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A42 2.13491 -0.00000 -0.00000 -0.00000 -0.00000 2.13491 A43 2.23099 0.00000 0.00000 0.00000 0.00000 2.23099 A44 2.04189 -0.00000 0.00000 -0.00000 -0.00000 2.04189 A45 2.01028 -0.00000 -0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 0.00000 -0.00000 0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 -0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 -0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 -0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 -0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 -0.00000 0.00000 0.00000 2.12307 A56 2.08069 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 0.00000 0.00000 0.00000 2.07942 A58 2.10565 0.00000 -0.00000 0.00000 0.00000 2.10565 A59 2.10843 -0.00000 -0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 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-0.00000 -2.88546 D6 -0.78543 0.00000 -0.00000 -0.00000 -0.00000 -0.78543 D7 1.28887 -0.00000 -0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 0.00000 0.00000 0.00239 D9 3.13665 -0.00000 0.00000 -0.00000 -0.00000 3.13665 D10 -0.00466 -0.00000 -0.00000 -0.00000 -0.00000 -0.00466 D11 3.13817 0.00000 -0.00000 -0.00000 -0.00000 3.13817 D12 -0.00372 -0.00000 -0.00000 -0.00000 -0.00000 -0.00372 D13 -3.11354 -0.00000 -0.00000 0.00000 0.00000 -3.11354 D14 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D15 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D16 0.00557 0.00000 0.00000 0.00000 0.00000 0.00557 D17 -3.13720 0.00000 0.00000 0.00000 0.00000 -3.13720 D18 3.11201 0.00000 0.00000 -0.00000 -0.00000 3.11201 D19 -0.03075 -0.00000 0.00000 -0.00000 -0.00000 -0.03075 D20 1.78342 -0.00000 -0.00000 -0.00000 -0.00000 1.78342 D21 -0.33295 -0.00000 -0.00000 -0.00000 -0.00000 -0.33295 D22 -2.40968 0.00000 -0.00000 -0.00000 -0.00000 -2.40968 D23 -1.31957 0.00000 -0.00000 -0.00000 -0.00000 -1.31957 D24 2.84724 -0.00000 -0.00000 -0.00000 -0.00000 2.84724 D25 0.77051 0.00000 -0.00000 -0.00000 -0.00000 0.77051 D26 0.01015 0.00000 0.00000 -0.00000 -0.00000 0.01015 D27 -3.08059 -0.00000 0.00000 -0.00000 -0.00000 -3.08059 D28 -0.00979 0.00000 -0.00000 0.00000 0.00000 -0.00979 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 1.13927 0.00000 -0.00000 0.00000 0.00000 1.13927 D31 -0.97390 0.00000 -0.00000 -0.00000 -0.00000 -0.97390 D32 -3.02264 -0.00000 -0.00000 0.00000 0.00000 -3.02264 D33 -3.05225 0.00000 -0.00000 0.00000 0.00000 -3.05225 D34 1.11777 0.00000 -0.00000 0.00000 0.00000 1.11777 D35 -0.93097 -0.00000 -0.00000 0.00000 0.00000 -0.93097 D36 -0.96498 0.00000 -0.00000 0.00000 0.00000 -0.96498 D37 -3.07815 0.00000 -0.00000 0.00000 0.00000 -3.07815 D38 1.15629 -0.00000 -0.00000 0.00000 0.00000 1.15629 D39 -0.04515 0.00000 -0.00000 0.00000 0.00000 -0.04515 D40 -3.13022 0.00000 0.00000 0.00000 0.00000 -3.13022 D41 1.99766 -0.00000 -0.00000 0.00000 0.00000 1.99766 D42 -1.08741 -0.00000 0.00000 0.00000 0.00000 -1.08741 D43 -2.18263 0.00000 0.00000 0.00000 0.00000 -2.18263 D44 1.01548 0.00000 0.00000 0.00000 0.00000 1.01548 D45 0.10746 -0.00000 0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 -0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 -0.00000 -0.00000 -0.00000 -0.02242 D54 3.05690 -0.00000 -0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 -0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 -0.00000 -0.00000 -0.00000 0.05874 D62 -3.13912 -0.00000 -0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 -0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 -0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 -0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 -0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 0.00000 -0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 -0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 -0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 -0.00000 0.00000 0.00000 0.01393 D75 0.00497 -0.00000 0.00000 0.00000 0.00000 0.00497 D76 3.13618 -0.00000 -0.00000 -0.00000 -0.00000 3.13618 D77 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D78 0.00263 0.00000 0.00000 0.00000 0.00000 0.00263 D79 -3.08237 0.00000 0.00000 -0.00000 0.00000 -3.08237 D80 0.05935 0.00000 0.00000 -0.00000 0.00000 0.05935 D81 0.07016 0.00000 0.00000 0.00000 0.00000 0.07016 D82 -3.07130 0.00000 0.00000 0.00000 0.00000 -3.07130 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D85 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D86 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D87 3.13921 -0.00000 -0.00000 -0.00000 -0.00000 3.13921 D88 -0.00122 0.00000 0.00000 0.00000 0.00000 -0.00122 D89 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D90 3.14050 0.00000 -0.00000 0.00000 0.00000 3.14050 D91 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D93 3.13563 -0.00000 -0.00000 -0.00000 -0.00000 3.13563 D94 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D95 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 0.00125 -0.00000 0.00000 -0.00000 0.00000 0.00125 D100 -3.14102 -0.00000 -0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 D103 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.469245D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6876 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3468 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3709 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4088 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3474 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4415 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3399 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5664 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4778 -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) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3815 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0897 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3679 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3831 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4029 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4716 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4024 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -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) 1.4023 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3853 -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) 89.0423 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1396 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4126 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2929 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7439 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0129 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2131 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2173 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2175 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2536 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5275 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3322 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9566 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7111 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2969 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6031 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.323 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.053 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9237 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6235 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2194 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8885 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1355 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7434 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0467 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.9172 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8984 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8456 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1796 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0015 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3625 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5426 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3235 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7484 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8499 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.4741 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.459 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9746 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.9278 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6907 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.9467 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.3216 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8265 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9915 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1806 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6563 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.511 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7612 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6576 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2585 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0823 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4235 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.171 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4029 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6432 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2149 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1418 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6448 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.804 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5505 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7337 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2909 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9753 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.092 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.899 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.009 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6981 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9527 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3492 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6894 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0887 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2218 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9848 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9879 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3543 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.602 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0402 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.62 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3249 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.0018 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.8471 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.137 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7166 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2669 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8039 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2131 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3928 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.046 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5416 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3189 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7484 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3052 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.762 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1826 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0766 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0643 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6059 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.135 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.1472 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5814 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5048 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5608 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9999 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2754 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.1846 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8808 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0435 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.3408 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2893 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.365 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2507 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.5868 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3486 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.4577 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.3041 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0554 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1828 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1568 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3931 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2425 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2076 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.468 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0819 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1643 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7317 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2849 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.1477 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.297 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0364 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5184 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1483 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9353 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2884 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3653 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8584 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1841 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2034 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0844 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.5281 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2245 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.2253 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2444 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3711 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5448 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7589 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8983 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7979 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2848 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6898 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2541 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1509 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6066 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4007 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.0201 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9727 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.848 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4479 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1447 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5594 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8633 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0697 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1296 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9374 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0524 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9548 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6583 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2441 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0568 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9785 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.8459 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1187 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0718 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9636 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0028 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0223 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9545 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9383 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.190069 5.349958 7.722737 2 9 0 -0.346556 7.424137 1.450533 3 9 0 2.945776 10.164500 4.810112 4 8 0 2.716795 5.927496 5.037832 5 1 0 1.769442 5.740046 4.989394 6 7 0 5.184290 6.078375 1.635299 7 7 0 4.918874 8.143398 2.522921 8 7 0 4.749764 7.192661 3.469669 9 7 0 1.877530 7.722023 8.748460 10 7 0 -0.094210 9.155840 15.951774 11 6 0 5.177054 7.424494 1.445426 12 6 0 4.907396 5.971735 2.921935 13 6 0 4.409609 7.546439 4.825097 14 6 0 2.907858 7.320051 5.132565 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401876 3.223023 17 6 0 0.433636 8.113253 2.305082 18 6 0 0.410136 9.510218 2.292650 19 6 0 1.248938 10.190778 3.153989 20 6 0 2.043161 9.495839 4.024219 21 6 0 2.555594 7.840713 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758204 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078329 6.427245 12.140663 27 6 0 0.727843 6.896012 13.397112 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751917 9.170812 12.544485 30 6 0 1.101778 8.691516 11.292743 31 6 0 0.200321 8.759812 14.899017 32 1 0 5.373560 7.889654 0.488796 33 1 0 4.812863 5.059321 3.492476 34 1 0 1.173325 6.319317 3.182819 35 1 0 -0.308269 10.011717 1.644769 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603932 4.615617 9.953051 38 1 0 1.206871 5.359118 12.003183 39 1 0 0.583190 6.203140 14.218667 40 1 0 0.623761 10.235377 12.707500 41 1 0 1.249754 9.378440 10.467169 42 1 0 4.665285 8.594499 4.965620 43 1 0 4.990883 6.931018 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076526 0.000000 3 F 5.677524 5.443879 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695215 5.637978 4.205773 4.798500 7 N 6.502905 5.421448 3.634448 4.010505 4.666745 8 N 5.294921 5.486617 3.725988 2.862297 3.647187 9 N 2.603167 7.635119 4.755778 4.206359 4.250941 10 N 9.349851 14.606453 11.592909 11.723399 11.632482 11 C 7.254683 5.523612 4.879277 4.604266 5.197008 12 C 5.551412 5.646105 4.999244 3.045933 3.764946 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886619 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811930 5.812960 2.882234 2.395273 2.687539 22 C 1.773307 6.657483 4.193745 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435642 4.364656 24 C 2.561937 8.533854 6.079127 4.901183 4.869138 25 C 3.993162 9.758242 7.082280 6.360724 6.305103 26 C 4.681302 10.830650 8.437500 7.306472 7.217378 27 C 6.060273 12.006415 9.451920 8.647052 8.550491 28 C 6.766359 12.217243 9.305899 9.139237 9.060215 29 C 6.317947 11.284205 8.100676 8.410094 8.359720 30 C 5.009523 10.028610 6.898877 7.026521 6.992078 31 C 8.190556 13.525710 10.549724 10.563978 10.477680 32 H 8.301480 5.819052 5.453699 5.621583 6.153524 33 H 4.985843 6.031707 5.593302 2.745061 3.459272 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057008 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211802 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207578 5.092115 38 H 4.391922 10.864431 8.823591 7.149758 7.046618 39 H 6.745894 12.860035 10.478315 9.429527 9.316712 40 H 7.153216 11.643191 8.231981 9.042259 9.004985 41 H 4.964349 9.363078 5.957908 6.598403 6.596515 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727620 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066935 16 C 4.494830 3.862988 3.571512 5.576884 12.913335 17 C 5.211339 4.490626 4.564287 6.614758 13.696636 18 C 5.916266 4.716984 5.058539 6.857723 13.673025 19 C 5.891118 4.249522 4.619972 6.147193 12.909626 20 C 5.220410 3.514643 3.596923 5.048991 12.122315 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902515 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364090 2.437734 5.388475 26 C 11.284649 10.497425 9.447298 3.717824 4.831629 27 C 12.604312 11.720441 10.715315 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592659 29 C 12.174540 10.901874 10.111783 4.216135 3.510808 30 C 10.805629 9.580210 8.760985 2.831092 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305893 4.218041 3.692686 5.782720 13.141489 35 H 6.755700 5.620034 6.071329 7.777072 14.334181 36 H 6.287981 4.768024 4.186308 2.555839 9.728228 37 H 9.172983 8.867971 7.653213 3.343001 7.712457 38 H 11.127902 10.554930 9.419917 4.077539 5.630212 39 H 13.398762 12.623518 11.570672 5.822841 3.490125 40 H 12.675675 11.249446 10.565016 4.854162 3.493736 41 H 10.216307 8.837355 8.123590 2.468153 5.651255 42 H 4.206100 2.496913 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991645 3.596468 2.567885 1.398679 17 C 4.869642 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861069 2.421163 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619823 23 C 8.822638 7.171284 5.628096 4.733369 5.849135 24 C 9.028174 7.603021 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497050 9.992707 8.115881 7.297789 8.250206 27 C 12.763917 11.316018 9.351892 8.557746 9.446311 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075619 10.958812 8.695185 7.937881 8.588065 30 C 10.732329 9.589075 7.354141 6.564346 7.257470 31 C 14.406599 13.167400 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502199 3.759276 3.830985 2.794921 2.180044 35 H 6.068132 6.719804 6.200843 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679021 6.811413 38 H 11.467100 9.825388 8.158849 7.344659 8.389090 39 H 13.629049 12.098283 10.231572 9.445042 10.377946 40 H 12.468676 11.501541 9.148514 8.431837 8.959593 41 H 10.031622 9.050665 6.721152 5.953510 6.521999 42 H 3.744674 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482617 4.292115 23 C 6.438195 7.627962 8.226869 7.786929 6.663115 24 C 6.546295 7.628631 7.996234 7.389759 6.305839 25 C 7.851463 8.844171 9.091499 8.425199 7.419271 26 C 8.971475 9.999846 10.340917 9.744414 8.730627 27 C 10.197269 11.162498 11.412452 10.772585 9.815308 28 C 10.436837 11.301129 11.380251 10.647155 9.770815 29 C 9.498067 10.298792 10.263144 9.458794 8.623682 30 C 8.172629 9.030994 9.063681 8.277002 7.373234 31 C 11.796530 12.612680 12.630424 11.878256 11.054367 32 H 5.019125 5.267992 5.524102 5.423184 5.115721 33 H 4.320197 5.469373 6.374486 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295577 8.490847 9.168643 8.799755 7.691589 38 H 9.014670 10.111198 10.590602 10.082408 9.026389 39 H 11.077587 12.066665 12.377261 11.780135 10.812037 40 H 9.915039 10.618374 10.442250 9.574049 8.829552 41 H 7.509174 8.299784 8.218581 7.358158 6.492679 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667978 34 H 3.876920 4.599331 6.246392 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504145 13.754803 13.975426 12.974613 11.645444 33 H 9.518882 10.870264 11.429834 10.739391 9.370654 34 H 8.958999 10.240254 10.620559 9.795377 8.450048 35 H 11.177428 12.202406 12.116722 10.983393 9.839440 36 H 6.256684 7.328339 7.316421 6.222817 4.923656 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309301 9.459300 9.569009 8.549022 7.262264 43 H 7.710104 8.960127 9.318271 8.507798 7.182842 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231223 3.863899 0.000000 35 H 13.322952 6.174350 7.359772 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503840 9.247983 8.872538 11.455962 39 H 2.673208 14.639034 11.586614 11.052226 13.168252 40 H 2.675694 13.317648 11.369117 10.312958 11.104177 41 H 4.596226 10.899091 8.944097 7.901002 8.981271 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545360 6.334780 4.961249 4.306299 0.000000 41 H 4.113442 4.803566 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482665 10.392351 8.886119 43 H 3.315434 6.043044 7.672736 9.782173 9.039120 41 42 43 41 H 0.000000 42 H 6.522841 0.000000 43 H 6.670701 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04321 -24.75622 -24.75333 -19.23764 -14.46837 Alpha occ. eigenvalues -- -14.40959 -14.39885 -14.38380 -14.36725 -10.32756 Alpha occ. eigenvalues -- -10.31625 -10.29995 -10.29584 -10.29284 -10.29278 Alpha occ. eigenvalues -- -10.28049 -10.28031 -10.27646 -10.27440 -10.26850 Alpha occ. eigenvalues -- -10.26195 -10.25968 -10.25412 -10.25086 -10.24978 Alpha occ. eigenvalues -- -10.24706 -10.24194 -10.22994 -10.22186 -10.20001 Alpha occ. eigenvalues -- -8.05847 -6.00470 -6.00099 -5.99904 -1.24317 Alpha occ. eigenvalues -- -1.23405 -1.11158 -1.09627 -1.02538 -0.93895 Alpha occ. eigenvalues -- -0.93351 -0.90950 -0.89053 -0.87080 -0.85956 Alpha occ. eigenvalues -- -0.85663 -0.82751 -0.79474 -0.79340 -0.76683 Alpha occ. eigenvalues -- -0.75748 -0.73849 -0.68987 -0.67903 -0.65201 Alpha occ. eigenvalues -- -0.64966 -0.63362 -0.62581 -0.61979 -0.60981 Alpha occ. eigenvalues -- -0.59587 -0.58419 -0.56650 -0.56172 -0.54751 Alpha occ. eigenvalues -- -0.53981 -0.53073 -0.51816 -0.51069 -0.50748 Alpha occ. eigenvalues -- -0.49346 -0.48343 -0.47760 -0.47350 -0.46997 Alpha occ. eigenvalues -- -0.46794 -0.45723 -0.45539 -0.44886 -0.44573 Alpha occ. eigenvalues -- -0.43800 -0.43572 -0.43113 -0.42650 -0.42424 Alpha occ. eigenvalues -- -0.41940 -0.40055 -0.39826 -0.38587 -0.38468 Alpha occ. eigenvalues -- -0.38239 -0.37751 -0.37111 -0.35919 -0.35261 Alpha occ. eigenvalues -- -0.34517 -0.33609 -0.33460 -0.32635 -0.32080 Alpha occ. eigenvalues -- -0.30511 -0.29421 -0.29091 -0.28020 -0.26990 Alpha occ. eigenvalues -- -0.26551 -0.24355 -0.19451 Alpha virt. eigenvalues -- -0.15898 -0.07832 -0.02952 -0.01941 -0.00205 Alpha virt. eigenvalues -- 0.00384 0.00665 0.01167 0.02694 0.03190 Alpha virt. eigenvalues -- 0.05133 0.06355 0.08343 0.09723 0.10139 Alpha virt. eigenvalues -- 0.10682 0.11706 0.12652 0.13773 0.13975 Alpha virt. eigenvalues -- 0.14865 0.15262 0.15611 0.16294 0.16893 Alpha virt. eigenvalues -- 0.17244 0.17497 0.17754 0.18267 0.18906 Alpha virt. eigenvalues -- 0.19892 0.20255 0.20720 0.21825 0.22136 Alpha virt. eigenvalues -- 0.22995 0.23803 0.24721 0.25454 0.26525 Alpha virt. eigenvalues -- 0.27085 0.28442 0.29171 0.29942 0.30618 Alpha virt. eigenvalues -- 0.32042 0.32583 0.34060 0.34593 0.35199 Alpha virt. eigenvalues -- 0.36053 0.37176 0.38313 0.39820 0.40055 Alpha virt. eigenvalues -- 0.41042 0.43129 0.44323 0.45190 0.46860 Alpha virt. eigenvalues -- 0.47656 0.48276 0.49063 0.49545 0.49863 Alpha virt. eigenvalues -- 0.50429 0.51409 0.52118 0.53123 0.53559 Alpha virt. eigenvalues -- 0.53709 0.53965 0.54531 0.54767 0.55452 Alpha virt. eigenvalues -- 0.56063 0.56329 0.57315 0.57584 0.57807 Alpha virt. eigenvalues -- 0.58591 0.58957 0.59287 0.59561 0.59859 Alpha virt. eigenvalues -- 0.60408 0.61367 0.61798 0.62180 0.62412 Alpha virt. eigenvalues -- 0.63791 0.64201 0.64858 0.65445 0.65650 Alpha virt. eigenvalues -- 0.66162 0.66507 0.66740 0.67181 0.68110 Alpha virt. eigenvalues -- 0.69983 0.70335 0.70591 0.71293 0.72043 Alpha virt. eigenvalues -- 0.72284 0.72834 0.73765 0.74516 0.75587 Alpha virt. eigenvalues -- 0.75994 0.77054 0.77336 0.77580 0.78311 Alpha virt. eigenvalues -- 0.78804 0.79064 0.79548 0.80113 0.80504 Alpha virt. eigenvalues -- 0.81874 0.82282 0.83005 0.83339 0.83402 Alpha virt. eigenvalues -- 0.84050 0.84621 0.85692 0.86114 0.86484 Alpha virt. eigenvalues -- 0.86862 0.87581 0.87978 0.88429 0.88861 Alpha virt. eigenvalues -- 0.89898 0.90110 0.90457 0.91538 0.92328 Alpha virt. eigenvalues -- 0.92736 0.93894 0.94385 0.94906 0.96335 Alpha virt. eigenvalues -- 0.97162 0.97977 0.98804 0.99385 1.00628 Alpha virt. eigenvalues -- 1.01440 1.02504 1.03980 1.05369 1.06084 Alpha virt. eigenvalues -- 1.07656 1.09779 1.11010 1.11364 1.12585 Alpha virt. eigenvalues -- 1.12989 1.15004 1.16067 1.16307 1.17954 Alpha virt. eigenvalues -- 1.19233 1.20020 1.21393 1.22366 1.22498 Alpha virt. eigenvalues -- 1.23780 1.23827 1.24857 1.25399 1.27501 Alpha virt. eigenvalues -- 1.27726 1.29385 1.29960 1.30454 1.31018 Alpha virt. eigenvalues -- 1.31425 1.32963 1.34329 1.35153 1.35359 Alpha virt. eigenvalues -- 1.36233 1.36386 1.36965 1.37378 1.38055 Alpha virt. eigenvalues -- 1.38973 1.39876 1.40915 1.41824 1.42284 Alpha virt. eigenvalues -- 1.43562 1.44279 1.45521 1.46221 1.46921 Alpha virt. eigenvalues -- 1.47333 1.48586 1.49395 1.49737 1.50281 Alpha virt. eigenvalues -- 1.51402 1.51558 1.53035 1.53799 1.54780 Alpha virt. eigenvalues -- 1.57391 1.58249 1.61328 1.62409 1.63956 Alpha virt. eigenvalues -- 1.66008 1.66685 1.68464 1.70140 1.71563 Alpha virt. eigenvalues -- 1.72572 1.74300 1.75336 1.76084 1.76702 Alpha virt. eigenvalues -- 1.77427 1.78115 1.78908 1.79704 1.80560 Alpha virt. eigenvalues -- 1.81324 1.81762 1.82807 1.83159 1.84206 Alpha virt. eigenvalues -- 1.85119 1.86739 1.87560 1.88051 1.88473 Alpha virt. eigenvalues -- 1.89069 1.90937 1.91154 1.91664 1.91952 Alpha virt. eigenvalues -- 1.92755 1.92834 1.94594 1.94812 1.95653 Alpha virt. eigenvalues -- 1.95803 1.96482 1.96768 1.97969 1.99303 Alpha virt. eigenvalues -- 2.00056 2.00896 2.02260 2.02592 2.03093 Alpha virt. eigenvalues -- 2.04547 2.04991 2.05719 2.06228 2.06867 Alpha virt. eigenvalues -- 2.08212 2.09329 2.09791 2.10515 2.11308 Alpha virt. eigenvalues -- 2.12431 2.12773 2.14504 2.15679 2.16685 Alpha virt. eigenvalues -- 2.18624 2.19842 2.21858 2.22603 2.24210 Alpha virt. eigenvalues -- 2.24403 2.25356 2.26338 2.27453 2.27933 Alpha virt. eigenvalues -- 2.28000 2.29372 2.30257 2.30517 2.31170 Alpha virt. eigenvalues -- 2.31887 2.32513 2.34047 2.35191 2.36572 Alpha virt. eigenvalues -- 2.37410 2.38525 2.38959 2.39369 2.40092 Alpha virt. eigenvalues -- 2.41874 2.42733 2.43268 2.44035 2.44742 Alpha virt. eigenvalues -- 2.47011 2.47139 2.48077 2.48964 2.49252 Alpha virt. eigenvalues -- 2.49674 2.51004 2.51550 2.52658 2.52737 Alpha virt. eigenvalues -- 2.54567 2.55287 2.56904 2.58142 2.59394 Alpha virt. eigenvalues -- 2.59612 2.60255 2.61421 2.62383 2.63129 Alpha virt. eigenvalues -- 2.63572 2.63987 2.64188 2.65788 2.66366 Alpha virt. eigenvalues -- 2.66899 2.68048 2.69551 2.69992 2.70771 Alpha virt. eigenvalues -- 2.71897 2.74371 2.76246 2.77004 2.77828 Alpha virt. eigenvalues -- 2.80553 2.81584 2.82511 2.82955 2.83123 Alpha virt. eigenvalues -- 2.84745 2.87225 2.88846 2.90666 2.93777 Alpha virt. eigenvalues -- 2.95236 2.96145 2.97481 2.98483 3.04218 Alpha virt. eigenvalues -- 3.04834 3.06757 3.07136 3.09177 3.12422 Alpha virt. eigenvalues -- 3.14460 3.16548 3.18210 3.19091 3.21074 Alpha virt. eigenvalues -- 3.25304 3.26445 3.30630 3.33076 3.35988 Alpha virt. eigenvalues -- 3.38877 3.41298 3.41950 3.44506 3.44810 Alpha virt. eigenvalues -- 3.48743 3.51274 3.51781 3.57255 3.67719 Alpha virt. eigenvalues -- 3.79541 3.83600 3.94884 4.03788 4.04700 Alpha virt. eigenvalues -- 4.05957 4.08951 4.11813 4.13094 4.15137 Alpha virt. eigenvalues -- 4.15425 4.17554 4.18837 4.22708 4.23233 Alpha virt. eigenvalues -- 4.29004 4.32452 4.34503 4.38551 4.41988 Alpha virt. eigenvalues -- 4.42683 4.43353 4.47309 4.53869 4.62801 Alpha virt. eigenvalues -- 4.64926 4.71343 4.78685 4.90719 5.21329 Alpha virt. eigenvalues -- 5.50247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.217985 -0.000000 -0.000003 0.022959 -0.000835 0.000000 2 F -0.000000 9.106191 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.146506 0.000010 0.000001 -0.000000 4 O 0.022959 0.000000 0.000010 8.204730 0.289071 -0.000056 5 H -0.000835 0.000000 0.000001 0.289071 0.376285 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000056 0.000004 6.770768 7 N 0.000000 0.000000 -0.000057 0.000107 0.000001 -0.067858 8 N -0.000031 -0.000000 -0.000365 -0.002341 -0.000194 -0.075855 9 N -0.074395 -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 0.448434 12 C 0.000002 -0.000000 -0.000009 0.003987 -0.000322 0.504824 13 C -0.000018 0.000000 -0.003463 -0.067876 0.008250 0.005676 14 C -0.002207 -0.000020 -0.001892 0.198831 -0.024820 -0.000044 15 C 0.000889 0.004355 -0.062742 -0.035585 -0.005933 -0.000084 16 C -0.000031 -0.041631 0.002066 -0.003858 0.004677 -0.000193 17 C -0.000010 0.273897 0.000125 0.000892 0.000001 -0.000010 18 C 0.000001 -0.042575 0.001904 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004075 -0.039199 -0.000079 0.000008 0.000001 20 C -0.000069 0.000038 0.241800 0.002496 0.000383 0.000009 21 C -0.074469 0.000000 -0.002873 -0.056097 -0.003764 -0.000000 22 C 0.264927 0.000000 0.000827 -0.007879 0.001219 0.000000 23 C 0.310675 0.000000 0.000000 0.000616 -0.000147 0.000000 24 C -0.071603 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001907 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 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 0.000135 -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 -0.041141 33 H 0.000036 -0.000000 0.000000 0.004310 -0.000159 -0.029694 34 H -0.000065 -0.000871 -0.000015 0.007143 0.001057 0.000003 35 H -0.000000 0.000208 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004249 -0.000000 0.018914 0.002660 -0.000032 -0.000000 37 H -0.027544 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000009 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 0.000085 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013466 0.002865 -0.000194 -0.000174 43 H 0.000989 -0.000000 0.000151 -0.001401 -0.000281 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074395 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.000365 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002341 0.000234 0.000000 0.000008 0.003987 5 H 0.000001 -0.000194 0.000005 0.000000 0.000001 -0.000322 6 N -0.067858 -0.075855 -0.000000 0.000000 0.448434 0.504824 7 N 6.797856 0.280010 -0.000000 0.000000 0.466534 -0.103843 8 N 0.280010 6.749005 0.000000 0.000000 -0.114109 0.373484 9 N -0.000000 0.000000 6.940500 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.736969 0.000000 0.000000 11 C 0.466534 -0.114109 0.000000 0.000000 4.716301 -0.124861 12 C -0.103843 0.373484 -0.000000 0.000000 -0.124861 4.704851 13 C -0.051870 0.233029 -0.000027 -0.000000 0.009000 -0.042061 14 C -0.001362 -0.044653 0.002688 -0.000000 -0.000078 -0.001758 15 C 0.000872 -0.005600 -0.000088 -0.000000 0.000332 0.000375 16 C -0.000631 0.003829 -0.000000 0.000000 0.000157 0.001657 17 C 0.000030 -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 -0.000038 -0.000200 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003471 -0.001961 -0.000021 0.000000 0.000063 -0.000028 21 C -0.000112 0.004808 -0.047182 0.000000 0.000001 0.000270 22 C -0.000001 -0.000005 0.372179 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110945 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.462917 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063768 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005066 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000111 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098815 0.000000 0.000000 29 C -0.000000 0.000000 0.000629 -0.000064 0.000000 -0.000000 30 C 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-0.031191 0.530242 4.877020 0.493444 30 C 0.499687 -0.064491 -0.045306 -0.039448 0.493444 4.971338 31 C 0.001110 0.005097 -0.040940 0.245499 -0.041253 0.004736 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 -0.004640 0.002242 0.000075 0.000001 0.000001 -0.000163 38 H -0.034974 0.373859 -0.029773 0.003309 0.000502 0.004187 39 H 0.002587 -0.027367 0.380032 -0.038017 0.003703 0.000532 40 H 0.002743 0.000462 0.003788 -0.038952 0.380686 -0.027412 41 H -0.038510 0.004251 0.000437 0.003405 -0.032269 0.377898 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 -0.000065 -0.000000 0.004249 2 F 0.000000 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24 C -0.006365 -0.010222 -0.000166 -0.000158 -0.011222 0.000000 25 C -0.004640 -0.034974 0.002587 0.002743 -0.038510 0.000000 26 C 0.002242 0.373859 -0.027367 0.000462 0.004251 0.000000 27 C 0.000075 -0.029773 0.380032 0.003788 0.000437 -0.000000 28 C 0.000001 0.003309 -0.038017 -0.038952 0.003405 0.000000 29 C 0.000001 0.000502 0.003703 0.380686 -0.032269 -0.000000 30 C -0.000163 0.004187 0.000532 -0.027412 0.377898 -0.000000 31 C 0.000000 -0.000198 -0.005203 -0.005351 -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 -0.000087 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 0.000409 37 H 0.438190 0.002473 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002473 0.527176 -0.004110 0.000014 -0.000125 0.000000 39 H -0.000002 -0.004110 0.509024 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.509433 -0.004000 0.000000 41 H -0.000007 -0.000125 0.000014 -0.004000 0.509092 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485797 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017310 43 1 S 0.000989 2 F -0.000000 3 F 0.000151 4 O -0.001401 5 H -0.000281 6 N 0.000118 7 N 0.002501 8 N -0.036403 9 N -0.000025 10 N 0.000000 11 C -0.000211 12 C -0.000996 13 C 0.386654 14 C -0.040079 15 C 0.005743 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000022 21 C -0.002577 22 C 0.001067 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 0.001049 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017310 43 H 0.505462 Mulliken charges: 1 1 S 0.426312 2 F -0.303667 3 F -0.315142 4 O -0.565762 5 H 0.355752 6 N -0.514728 7 N -0.285372 8 N -0.297935 9 N -0.497404 10 N -0.525409 11 C 0.188741 12 C 0.282761 13 C -0.073037 14 C 0.149330 15 C -0.006173 16 C -0.237569 17 C 0.351325 18 C -0.234474 19 C -0.181800 20 C 0.297527 21 C -0.072036 22 C 0.048204 23 C -0.353192 24 C 0.291049 25 C 0.054617 26 C -0.151935 27 C -0.114299 28 C 0.047208 29 C -0.108094 30 C -0.134389 31 C 0.285514 32 H 0.165310 33 H 0.188348 34 H 0.157765 35 H 0.150170 36 H 0.215502 37 H 0.228341 38 H 0.163624 39 H 0.178562 40 H 0.178360 41 H 0.175510 42 H 0.197177 43 H 0.195407 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.426312 2 F -0.303667 3 F -0.315142 4 O -0.210010 6 N -0.514728 7 N -0.285372 8 N -0.297935 9 N -0.497404 10 N -0.525409 11 C 0.354051 12 C 0.471109 13 C 0.319548 14 C 0.149330 15 C -0.006173 16 C -0.079805 17 C 0.351325 18 C -0.084304 19 C -0.181800 20 C 0.297527 21 C 0.143466 22 C 0.048204 23 C -0.124851 24 C 0.291049 25 C 0.054617 26 C 0.011690 27 C 0.064263 28 C 0.047208 29 C 0.070266 30 C 0.041120 31 C 0.285514 Electronic spatial extent (au): = 101904.4900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3527 Y= -9.4753 Z= 6.6743 Tot= 11.5954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9152 YY= -317.5775 ZZ= -175.1693 XY= -8.5123 XZ= 38.8025 YZ= -33.8139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.3055 YY= -92.3569 ZZ= 50.0514 XY= -8.5123 XZ= 38.8025 YZ= -33.8139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.6614 YYY= -5674.7573 ZZZ= -5057.0616 XYY= -532.8995 XXY= -1396.1253 XXZ= -1151.2236 XZZ= 70.7726 YZZ= -2246.6725 YYZ= -2012.2514 XYZ= 200.6934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7843.9815 YYYY= -81234.9176 ZZZZ= -108751.5723 XXXY= -8337.1918 XXXZ= -5429.1482 YYYX= -10278.9183 YYYZ= -37641.4972 ZZZX= -929.0817 ZZZY= -50722.9853 XXYY= -12373.2066 XXZZ= -12414.1528 YYZZ= -35016.7850 XXYZ= -9003.0609 YYXZ= -901.9371 ZZXY= 71.4997 N-N= 2.801470827876D+03 E-N=-9.707761852445D+03 KE= 1.741010447868D+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=tetrahydrofuran)\\gaussian input\\0,1\S,2.190 0686359,5.3499583553,7.7227369277\F,-0.3465557016,7.4241371433,1.45053 26756\F,2.9457764512,10.1644996633,4.8101123296\O,2.7167946893,5.92749 58875,5.0378319949\H,1.7694418426,5.7400464099,4.9893935693\N,5.184290 377,6.0783749751,1.6352993772\N,4.918873839,8.1433980765,2.5229210691\ N,4.7497642992,7.1926607241,3.4696686001\N,1.8775295847,7.7220230924,8 .7484601484\N,-0.0942099511,9.1558403031,15.9517740452\C,5.1770541579, 7.4244942531,1.4454255157\C,4.9073958759,5.9717354432,2.9219350897\C,4 .4096088734,7.5464388787,4.8250974513\C,2.9078584526,7.3200509645,5.13 25645004\C,2.0092857901,8.1032335477,4.1163080493\C,1.1929272302,7.401 8760654,3.2230225824\C,0.4336356154,8.1132526738,2.3050816016\C,0.4101 357794,9.5102180283,2.2926502767\C,1.2489379728,10.1907778103,3.153988 8111\C,2.043161314,9.495838615,4.0242187783\C,2.5555937787,7.840712540 5,6.4699449737\C,2.1991995488,7.1185961886,7.5944604282\C,1.7582035802 ,5.4982968339,9.3473349062\C,1.6371111879,6.8425129957,9.730232913\C,1 .268094338,7.3163328292,11.0736593894\C,1.0783294579,6.427245219,12.14 06634911\C,0.7278433261,6.8960116758,13.3971115028\C,0.5623118224,8.27 23823669,13.604357512\C,0.7519170182,9.170811943,12.5444847728\C,1.101 778065,8.6915158434,11.292742907\C,0.2003207563,8.7598120978,14.899017 3667\H,5.3735600736,7.8896539469,0.4887962874\H,4.812863497,5.05932132 14,3.4924756042\H,1.1733248161,6.3193169629,3.1828185607\H,-0.30826870 56,10.0117172594,1.64476866\H,2.5673664807,8.9181997451,6.5977395472\H ,1.6039315551,4.6156166688,9.9530511696\H,1.2068705618,5.3591176525,12 .0031826591\H,0.5831901426,6.2031398996,14.2186666358\H,0.6237609943,1 0.2353772217,12.7075003697\H,1.249754495,9.3784401694,10.467168849\H,4 .6652848781,8.5944985106,4.9656199656\H,4.9908832036,6.9310181976,5.51 61761354\\Version=ES64L-G16RevA.03\HF=-1753.5429713\RMSD=6.355e-10\RMS F=6.226e-07\Dipole=0.138766,-3.7278682,2.6258859\Quadrupole=31.4530931 ,-68.6650587,37.2119656,-6.328713,28.8486915,-25.1398331\PG=C01 [X(C21 H13F2N5O1S1)]\\@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 12 hours 37 minutes 15.2 seconds. Elapsed time: 0 days 3 hours 9 minutes 32.9 seconds. File lengths (MBytes): RWF= 271 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 12:08:52 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-4195.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,2.1900686359,5.3499583553,7.7227369277 F,0,-0.3465557016,7.4241371433,1.4505326756 F,0,2.9457764512,10.1644996633,4.8101123296 O,0,2.7167946893,5.9274958875,5.0378319949 H,0,1.7694418426,5.7400464099,4.9893935693 N,0,5.184290377,6.0783749751,1.6352993772 N,0,4.918873839,8.1433980765,2.5229210691 N,0,4.7497642992,7.1926607241,3.4696686001 N,0,1.8775295847,7.7220230924,8.7484601484 N,0,-0.0942099511,9.1558403031,15.9517740452 C,0,5.1770541579,7.4244942531,1.4454255157 C,0,4.9073958759,5.9717354432,2.9219350897 C,0,4.4096088734,7.5464388787,4.8250974513 C,0,2.9078584526,7.3200509645,5.1325645004 C,0,2.0092857901,8.1032335477,4.1163080493 C,0,1.1929272302,7.4018760654,3.2230225824 C,0,0.4336356154,8.1132526738,2.3050816016 C,0,0.4101357794,9.5102180283,2.2926502767 C,0,1.2489379728,10.1907778103,3.1539888111 C,0,2.043161314,9.495838615,4.0242187783 C,0,2.5555937787,7.8407125405,6.4699449737 C,0,2.1991995488,7.1185961886,7.5944604282 C,0,1.7582035802,5.4982968339,9.3473349062 C,0,1.6371111879,6.8425129957,9.730232913 C,0,1.268094338,7.3163328292,11.0736593894 C,0,1.0783294579,6.427245219,12.1406634911 C,0,0.7278433261,6.8960116758,13.3971115028 C,0,0.5623118224,8.2723823669,13.604357512 C,0,0.7519170182,9.170811943,12.5444847728 C,0,1.101778065,8.6915158434,11.292742907 C,0,0.2003207563,8.7598120978,14.8990173667 H,0,5.3735600736,7.8896539469,0.4887962874 H,0,4.812863497,5.0593213214,3.4924756042 H,0,1.1733248161,6.3193169629,3.1828185607 H,0,-0.3082687056,10.0117172594,1.64476866 H,0,2.5673664807,8.9181997451,6.5977395472 H,0,1.6039315551,4.6156166688,9.9530511696 H,0,1.2068705618,5.3591176525,12.0031826591 H,0,0.5831901426,6.2031398996,14.2186666358 H,0,0.6237609943,10.2353772217,12.7075003697 H,0,1.249754495,9.3784401694,10.467168849 H,0,4.6652848781,8.5944985106,4.9656199656 H,0,4.9908832036,6.9310181976,5.5161761354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.6876 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.3468 calculate D2E/DX2 analytically ! ! R4 R(3,20) 1.3709 calculate D2E/DX2 analytically ! ! R5 R(4,5) 0.9669 calculate D2E/DX2 analytically ! ! R6 R(4,14) 1.4088 calculate D2E/DX2 analytically ! ! R7 R(6,11) 1.3595 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.3204 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3523 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3208 calculate D2E/DX2 analytically ! ! R11 R(8,12) 1.3474 calculate D2E/DX2 analytically ! ! R12 R(8,13) 1.4415 calculate D2E/DX2 analytically ! ! R13 R(9,22) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(9,24) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(10,31) 1.1627 calculate D2E/DX2 analytically ! ! R16 R(11,32) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(12,33) 1.0803 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.5495 calculate D2E/DX2 analytically ! ! R19 R(13,42) 1.0879 calculate D2E/DX2 analytically ! ! R20 R(13,43) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5664 calculate D2E/DX2 analytically ! ! R22 R(14,21) 1.4778 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) 1.3972 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.3815 calculate D2E/DX2 analytically ! ! R29 R(18,35) 1.0897 calculate D2E/DX2 analytically ! ! R30 R(19,20) 1.3679 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3831 calculate D2E/DX2 analytically ! ! R32 R(21,36) 1.0851 calculate D2E/DX2 analytically ! ! R33 R(23,24) 1.4029 calculate D2E/DX2 analytically ! ! R34 R(23,37) 1.0816 calculate D2E/DX2 analytically ! ! R35 R(24,25) 1.4716 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.4018 calculate D2E/DX2 analytically ! ! R37 R(25,30) 1.4024 calculate D2E/DX2 analytically ! ! R38 R(26,27) 1.3861 calculate D2E/DX2 analytically ! ! R39 R(26,38) 1.0846 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) 1.4023 calculate D2E/DX2 analytically ! ! R43 R(28,31) 1.43 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.3853 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) 89.0423 calculate D2E/DX2 analytically ! ! A2 A(5,4,14) 109.1396 calculate D2E/DX2 analytically ! ! A3 A(11,6,12) 102.4126 calculate D2E/DX2 analytically ! ! A4 A(8,7,11) 102.2929 calculate D2E/DX2 analytically ! ! A5 A(7,8,12) 109.7439 calculate D2E/DX2 analytically ! ! A6 A(7,8,13) 121.0129 calculate D2E/DX2 analytically ! ! A7 A(12,8,13) 129.2131 calculate D2E/DX2 analytically ! ! A8 A(22,9,24) 112.2173 calculate D2E/DX2 analytically ! ! A9 A(6,11,7) 115.2175 calculate D2E/DX2 analytically ! ! A10 A(6,11,32) 123.2536 calculate D2E/DX2 analytically ! ! A11 A(7,11,32) 121.5275 calculate D2E/DX2 analytically ! ! A12 A(6,12,8) 110.3322 calculate D2E/DX2 analytically ! ! A13 A(6,12,33) 126.9566 calculate D2E/DX2 analytically ! ! A14 A(8,12,33) 122.7111 calculate D2E/DX2 analytically ! ! A15 A(8,13,14) 112.2969 calculate D2E/DX2 analytically ! ! A16 A(8,13,42) 107.6031 calculate D2E/DX2 analytically ! ! A17 A(8,13,43) 109.323 calculate D2E/DX2 analytically ! ! A18 A(14,13,42) 110.053 calculate D2E/DX2 analytically ! ! A19 A(14,13,43) 107.9237 calculate D2E/DX2 analytically ! ! A20 A(42,13,43) 109.6235 calculate D2E/DX2 analytically ! ! A21 A(4,14,13) 105.2194 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 111.8885 calculate D2E/DX2 analytically ! ! A23 A(4,14,21) 112.1355 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 110.7434 calculate D2E/DX2 analytically ! ! A25 A(13,14,21) 111.0467 calculate D2E/DX2 analytically ! ! A26 A(15,14,21) 105.9172 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 119.8984 calculate D2E/DX2 analytically ! ! A28 A(14,15,20) 121.8456 calculate D2E/DX2 analytically ! ! A29 A(16,15,20) 118.1796 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 119.0015 calculate D2E/DX2 analytically ! ! A31 A(15,16,34) 122.3625 calculate D2E/DX2 analytically ! ! A32 A(17,16,34) 118.5426 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 118.3235 calculate D2E/DX2 analytically ! ! A34 A(2,17,18) 119.7484 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 121.8499 calculate D2E/DX2 analytically ! ! A36 A(17,18,19) 118.4741 calculate D2E/DX2 analytically ! ! A37 A(17,18,35) 118.459 calculate D2E/DX2 analytically ! ! A38 A(19,18,35) 122.9746 calculate D2E/DX2 analytically ! ! A39 A(18,19,20) 119.9278 calculate D2E/DX2 analytically ! ! A40 A(3,20,15) 117.6907 calculate D2E/DX2 analytically ! ! A41 A(3,20,19) 119.9467 calculate D2E/DX2 analytically ! ! A42 A(15,20,19) 122.3216 calculate D2E/DX2 analytically ! ! A43 A(14,21,22) 127.8265 calculate D2E/DX2 analytically ! ! A44 A(14,21,36) 116.9915 calculate D2E/DX2 analytically ! ! A45 A(22,21,36) 115.1806 calculate D2E/DX2 analytically ! ! A46 A(1,22,9) 112.6563 calculate D2E/DX2 analytically ! ! A47 A(1,22,21) 125.511 calculate D2E/DX2 analytically ! ! A48 A(9,22,21) 121.7612 calculate D2E/DX2 analytically ! ! A49 A(1,23,24) 111.6576 calculate D2E/DX2 analytically ! ! A50 A(1,23,37) 120.2585 calculate D2E/DX2 analytically ! ! A51 A(24,23,37) 128.0823 calculate D2E/DX2 analytically ! ! A52 A(9,24,23) 114.4235 calculate D2E/DX2 analytically ! ! A53 A(9,24,25) 120.171 calculate D2E/DX2 analytically ! ! A54 A(23,24,25) 125.4029 calculate D2E/DX2 analytically ! ! A55 A(24,25,26) 121.6432 calculate D2E/DX2 analytically ! ! A56 A(24,25,30) 119.2149 calculate D2E/DX2 analytically ! ! A57 A(26,25,30) 119.1418 calculate D2E/DX2 analytically ! ! A58 A(25,26,27) 120.6448 calculate D2E/DX2 analytically ! ! A59 A(25,26,38) 120.804 calculate D2E/DX2 analytically ! ! A60 A(27,26,38) 118.5505 calculate D2E/DX2 analytically ! ! A61 A(26,27,28) 119.7337 calculate D2E/DX2 analytically ! ! A62 A(26,27,39) 120.2909 calculate D2E/DX2 analytically ! ! A63 A(28,27,39) 119.9753 calculate D2E/DX2 analytically ! ! A64 A(27,28,29) 120.092 calculate D2E/DX2 analytically ! ! A65 A(27,28,31) 119.899 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 120.009 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 119.6981 calculate D2E/DX2 analytically ! ! A68 A(28,29,40) 119.9527 calculate D2E/DX2 analytically ! ! A69 A(30,29,40) 120.3492 calculate D2E/DX2 analytically ! ! A70 A(25,30,29) 120.6894 calculate D2E/DX2 analytically ! ! A71 A(25,30,41) 119.0887 calculate D2E/DX2 analytically ! ! A72 A(29,30,41) 120.2218 calculate D2E/DX2 analytically ! ! A73 L(10,31,28,39,-1) 179.9848 calculate D2E/DX2 analytically ! ! A74 L(10,31,28,39,-2) 179.9879 calculate D2E/DX2 analytically ! ! D1 D(23,1,22,9) -0.3543 calculate D2E/DX2 analytically ! ! D2 D(23,1,22,21) 176.602 calculate D2E/DX2 analytically ! ! D3 D(22,1,23,24) 0.0402 calculate D2E/DX2 analytically ! ! D4 D(22,1,23,37) 179.62 calculate D2E/DX2 analytically ! ! D5 D(5,4,14,13) -165.3249 calculate D2E/DX2 analytically ! ! D6 D(5,4,14,15) -45.0018 calculate D2E/DX2 analytically ! ! D7 D(5,4,14,21) 73.8471 calculate D2E/DX2 analytically ! ! D8 D(12,6,11,7) 0.137 calculate D2E/DX2 analytically ! ! D9 D(12,6,11,32) 179.7166 calculate D2E/DX2 analytically ! ! D10 D(11,6,12,8) -0.2669 calculate D2E/DX2 analytically ! ! D11 D(11,6,12,33) 179.8039 calculate D2E/DX2 analytically ! ! D12 D(11,7,8,12) -0.2131 calculate D2E/DX2 analytically ! ! D13 D(11,7,8,13) -178.3928 calculate D2E/DX2 analytically ! ! D14 D(8,7,11,6) 0.046 calculate D2E/DX2 analytically ! ! D15 D(8,7,11,32) -179.5416 calculate D2E/DX2 analytically ! ! D16 D(7,8,12,6) 0.3189 calculate D2E/DX2 analytically ! ! D17 D(7,8,12,33) -179.7484 calculate D2E/DX2 analytically ! ! D18 D(13,8,12,6) 178.3052 calculate D2E/DX2 analytically ! ! D19 D(13,8,12,33) -1.762 calculate D2E/DX2 analytically ! ! D20 D(7,8,13,14) 102.1826 calculate D2E/DX2 analytically ! ! D21 D(7,8,13,42) -19.0766 calculate D2E/DX2 analytically ! ! D22 D(7,8,13,43) -138.0643 calculate D2E/DX2 analytically ! ! D23 D(12,8,13,14) -75.6059 calculate D2E/DX2 analytically ! ! D24 D(12,8,13,42) 163.135 calculate D2E/DX2 analytically ! ! D25 D(12,8,13,43) 44.1472 calculate D2E/DX2 analytically ! ! D26 D(24,9,22,1) 0.5814 calculate D2E/DX2 analytically ! ! D27 D(24,9,22,21) -176.5048 calculate D2E/DX2 analytically ! ! D28 D(22,9,24,23) -0.5608 calculate D2E/DX2 analytically ! ! D29 D(22,9,24,25) -179.9999 calculate D2E/DX2 analytically ! ! D30 D(8,13,14,4) 65.2754 calculate D2E/DX2 analytically ! ! D31 D(8,13,14,15) -55.8003 calculate D2E/DX2 analytically ! ! D32 D(8,13,14,21) -173.1846 calculate D2E/DX2 analytically ! ! D33 D(42,13,14,4) -174.8808 calculate D2E/DX2 analytically ! ! D34 D(42,13,14,15) 64.0435 calculate D2E/DX2 analytically ! ! D35 D(42,13,14,21) -53.3408 calculate D2E/DX2 analytically ! ! D36 D(43,13,14,4) -55.2893 calculate D2E/DX2 analytically ! ! D37 D(43,13,14,15) -176.365 calculate D2E/DX2 analytically ! ! D38 D(43,13,14,21) 66.2507 calculate D2E/DX2 analytically ! ! D39 D(4,14,15,16) -2.5868 calculate D2E/DX2 analytically ! ! D40 D(4,14,15,20) -179.3486 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) 114.4577 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) -62.3041 calculate D2E/DX2 analytically ! ! D43 D(21,14,15,16) -125.0554 calculate D2E/DX2 analytically ! ! D44 D(21,14,15,20) 58.1828 calculate D2E/DX2 analytically ! ! D45 D(4,14,21,22) 6.1568 calculate D2E/DX2 analytically ! ! D46 D(4,14,21,36) -173.3931 calculate D2E/DX2 analytically ! ! D47 D(13,14,21,22) -111.2425 calculate D2E/DX2 analytically ! ! D48 D(13,14,21,36) 69.2076 calculate D2E/DX2 analytically ! ! D49 D(15,14,21,22) 128.468 calculate D2E/DX2 analytically ! ! D50 D(15,14,21,36) -51.0819 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,17) -178.1643 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,34) -1.7317 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,17) -1.2849 calculate D2E/DX2 analytically ! ! D54 D(20,15,16,34) 175.1477 calculate D2E/DX2 analytically ! ! D55 D(14,15,20,3) 3.297 calculate D2E/DX2 analytically ! ! D56 D(14,15,20,19) -179.0364 calculate D2E/DX2 analytically ! ! D57 D(16,15,20,3) -173.5184 calculate D2E/DX2 analytically ! ! D58 D(16,15,20,19) 4.1483 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,2) 179.9353 calculate D2E/DX2 analytically ! ! D60 D(15,16,17,18) -3.2884 calculate D2E/DX2 analytically ! ! D61 D(34,16,17,2) 3.3653 calculate D2E/DX2 analytically ! ! D62 D(34,16,17,18) -179.8584 calculate D2E/DX2 analytically ! ! D63 D(2,17,18,19) -178.1841 calculate D2E/DX2 analytically ! ! D64 D(2,17,18,35) 5.2034 calculate D2E/DX2 analytically ! ! D65 D(16,17,18,19) 5.0844 calculate D2E/DX2 analytically ! ! D66 D(16,17,18,35) -171.5281 calculate D2E/DX2 analytically ! ! D67 D(17,18,19,20) -2.2245 calculate D2E/DX2 analytically ! ! D68 D(35,18,19,20) 174.2253 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,3) 175.2444 calculate D2E/DX2 analytically ! ! D70 D(18,19,20,15) -2.3711 calculate D2E/DX2 analytically ! ! D71 D(14,21,22,1) 4.5448 calculate D2E/DX2 analytically ! ! D72 D(14,21,22,9) -178.7589 calculate D2E/DX2 analytically ! ! D73 D(36,21,22,1) -175.8983 calculate D2E/DX2 analytically ! ! D74 D(36,21,22,9) 0.7979 calculate D2E/DX2 analytically ! ! D75 D(1,23,24,9) 0.2848 calculate D2E/DX2 analytically ! ! D76 D(1,23,24,25) 179.6898 calculate D2E/DX2 analytically ! ! D77 D(37,23,24,9) -179.2541 calculate D2E/DX2 analytically ! ! D78 D(37,23,24,25) 0.1509 calculate D2E/DX2 analytically ! ! D79 D(9,24,25,26) -176.6066 calculate D2E/DX2 analytically ! ! D80 D(9,24,25,30) 3.4007 calculate D2E/DX2 analytically ! ! D81 D(23,24,25,26) 4.0201 calculate D2E/DX2 analytically ! ! D82 D(23,24,25,30) -175.9727 calculate D2E/DX2 analytically ! ! D83 D(24,25,26,27) -179.848 calculate D2E/DX2 analytically ! ! D84 D(24,25,26,38) 0.4479 calculate D2E/DX2 analytically ! ! D85 D(30,25,26,27) 0.1447 calculate D2E/DX2 analytically ! ! D86 D(30,25,26,38) -179.5594 calculate D2E/DX2 analytically ! ! D87 D(24,25,30,29) 179.8633 calculate D2E/DX2 analytically ! ! D88 D(24,25,30,41) -0.0697 calculate D2E/DX2 analytically ! ! D89 D(26,25,30,29) -0.1296 calculate D2E/DX2 analytically ! ! D90 D(26,25,30,41) 179.9374 calculate D2E/DX2 analytically ! ! D91 D(25,26,27,28) -0.0524 calculate D2E/DX2 analytically ! ! D92 D(25,26,27,39) -179.9548 calculate D2E/DX2 analytically ! ! D93 D(38,26,27,28) 179.6583 calculate D2E/DX2 analytically ! ! D94 D(38,26,27,39) -0.2441 calculate D2E/DX2 analytically ! ! D95 D(26,27,28,29) -0.0568 calculate D2E/DX2 analytically ! ! D96 D(26,27,28,31) 179.9785 calculate D2E/DX2 analytically ! ! D97 D(39,27,28,29) 179.8459 calculate D2E/DX2 analytically ! ! D98 D(39,27,28,31) -0.1187 calculate D2E/DX2 analytically ! ! D99 D(27,28,29,30) 0.0718 calculate D2E/DX2 analytically ! ! D100 D(27,28,29,40) -179.9674 calculate D2E/DX2 analytically ! ! D101 D(31,28,29,30) -179.9636 calculate D2E/DX2 analytically ! ! D102 D(31,28,29,40) -0.0028 calculate D2E/DX2 analytically ! ! D103 D(28,29,30,25) 0.0223 calculate D2E/DX2 analytically ! ! D104 D(28,29,30,41) 179.9545 calculate D2E/DX2 analytically ! ! D105 D(40,29,30,25) -179.9383 calculate D2E/DX2 analytically ! ! D106 D(40,29,30,41) -0.0062 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 2.190069 5.349958 7.722737 2 9 0 -0.346556 7.424137 1.450533 3 9 0 2.945776 10.164500 4.810112 4 8 0 2.716795 5.927496 5.037832 5 1 0 1.769442 5.740046 4.989394 6 7 0 5.184290 6.078375 1.635299 7 7 0 4.918874 8.143398 2.522921 8 7 0 4.749764 7.192661 3.469669 9 7 0 1.877530 7.722023 8.748460 10 7 0 -0.094210 9.155840 15.951774 11 6 0 5.177054 7.424494 1.445426 12 6 0 4.907396 5.971735 2.921935 13 6 0 4.409609 7.546439 4.825097 14 6 0 2.907858 7.320051 5.132565 15 6 0 2.009286 8.103234 4.116308 16 6 0 1.192927 7.401876 3.223023 17 6 0 0.433636 8.113253 2.305082 18 6 0 0.410136 9.510218 2.292650 19 6 0 1.248938 10.190778 3.153989 20 6 0 2.043161 9.495839 4.024219 21 6 0 2.555594 7.840713 6.469945 22 6 0 2.199200 7.118596 7.594460 23 6 0 1.758204 5.498297 9.347335 24 6 0 1.637111 6.842513 9.730233 25 6 0 1.268094 7.316333 11.073659 26 6 0 1.078329 6.427245 12.140663 27 6 0 0.727843 6.896012 13.397112 28 6 0 0.562312 8.272382 13.604358 29 6 0 0.751917 9.170812 12.544485 30 6 0 1.101778 8.691516 11.292743 31 6 0 0.200321 8.759812 14.899017 32 1 0 5.373560 7.889654 0.488796 33 1 0 4.812863 5.059321 3.492476 34 1 0 1.173325 6.319317 3.182819 35 1 0 -0.308269 10.011717 1.644769 36 1 0 2.567366 8.918200 6.597740 37 1 0 1.603932 4.615617 9.953051 38 1 0 1.206871 5.359118 12.003183 39 1 0 0.583190 6.203140 14.218667 40 1 0 0.623761 10.235377 12.707500 41 1 0 1.249754 9.378440 10.467169 42 1 0 4.665285 8.594499 4.965620 43 1 0 4.990883 6.931018 5.516176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.076526 0.000000 3 F 5.677524 5.443879 0.000000 4 O 2.796373 4.949017 4.249293 0.000000 5 H 2.792895 4.453891 4.581669 0.966934 0.000000 6 N 6.822965 5.695215 5.637978 4.205773 4.798500 7 N 6.502905 5.421448 3.634448 4.010505 4.666745 8 N 5.294921 5.486617 3.725988 2.862297 3.647187 9 N 2.603167 7.635119 4.755778 4.206359 4.250941 10 N 9.349851 14.606453 11.592909 11.723399 11.632482 11 C 7.254683 5.523612 4.879277 4.604266 5.197008 12 C 5.551412 5.646105 4.999244 3.045933 3.764946 13 C 4.259953 5.832988 2.999545 2.351989 3.203206 14 C 3.332489 4.915222 2.862918 1.408790 1.952666 15 C 4.540874 3.621812 2.367952 2.466497 2.530703 16 C 5.045006 2.347813 3.636403 2.790968 2.492812 17 C 6.330232 1.346786 4.098005 4.178310 3.823875 18 C 7.068363 2.373495 3.632516 5.068786 4.830562 19 C 6.722553 3.619622 2.371223 4.886619 4.842380 20 C 5.557782 4.077567 1.370930 3.770181 3.887475 21 C 2.811930 5.812960 2.882234 2.395273 2.687539 22 C 1.773307 6.657483 4.193745 2.867573 2.978500 23 C 1.687552 8.396330 6.615903 4.435642 4.364656 24 C 2.561937 8.533854 6.079127 4.901183 4.869138 25 C 3.993162 9.758242 7.082280 6.360724 6.305103 26 C 4.681302 10.830650 8.437500 7.306472 7.217378 27 C 6.060273 12.006415 9.451920 8.647052 8.550491 28 C 6.766359 12.217243 9.305899 9.139237 9.060215 29 C 6.317947 11.284205 8.100676 8.410094 8.359720 30 C 5.009523 10.028610 6.898877 7.026521 6.992078 31 C 8.190556 13.525710 10.549724 10.563978 10.477680 32 H 8.301480 5.819052 5.453699 5.621583 6.153524 33 H 4.985843 6.031707 5.593302 2.745061 3.459272 34 H 4.752292 2.555676 4.535978 2.444769 1.988623 35 H 8.057008 2.595142 4.542197 6.111035 5.809524 36 H 3.760362 6.100566 2.211802 3.376381 3.650222 37 H 2.420148 9.164334 7.683780 5.207578 5.092115 38 H 4.391922 10.864431 8.823591 7.149758 7.046618 39 H 6.745894 12.860035 10.478315 9.429527 9.316712 40 H 7.153216 11.643191 8.231981 9.042259 9.004985 41 H 4.964349 9.363078 5.957908 6.598403 6.596515 42 H 4.924980 6.232506 2.333623 3.303745 4.066248 43 H 3.900413 6.727620 3.890551 2.531274 3.474708 6 7 8 9 10 6 N 0.000000 7 N 2.263325 0.000000 8 N 2.189830 1.352343 0.000000 9 N 8.014568 6.941518 6.032876 0.000000 10 N 15.565822 14.369765 13.532225 7.604691 0.000000 11 C 1.359464 1.320786 2.081798 8.019333 15.531192 12 C 1.320407 2.208045 1.347412 6.796469 14.315421 13 C 3.595852 2.432227 1.441545 4.672797 12.111048 14 C 4.353707 3.395927 2.484767 3.781251 11.377075 15 C 4.509558 3.317559 2.959309 4.649679 12.066935 16 C 4.494830 3.862988 3.571512 5.576884 12.913335 17 C 5.211339 4.490626 4.564287 6.614758 13.696636 18 C 5.916266 4.716984 5.058539 6.857723 13.673025 19 C 5.891118 4.249522 4.619972 6.147193 12.909626 20 C 5.220410 3.514643 3.596923 5.048991 12.122315 21 C 5.778380 4.610391 3.773064 2.380229 9.932578 22 C 6.745697 5.845285 4.850234 1.341384 8.902515 23 C 8.458726 7.972391 6.809351 2.306046 7.773524 24 C 8.870983 8.025435 7.000420 1.339857 6.859776 25 C 10.293288 9.334203 8.364090 2.437734 5.388475 26 C 11.284649 10.497425 9.447298 3.717824 4.831629 27 C 12.604312 11.720441 10.715315 4.859427 3.508404 28 C 13.016709 11.907750 11.018733 5.060873 2.592659 29 C 12.174540 10.901874 10.111783 4.216135 3.510808 30 C 10.805629 9.580210 8.760985 2.831092 4.832448 31 C 14.420689 13.259429 12.400944 6.459055 1.162705 32 H 2.151981 2.099712 3.124183 8.970640 16.450028 33 H 2.150705 3.234626 2.134394 6.582670 14.003391 34 H 4.305893 4.218041 3.692686 5.782720 13.141489 35 H 6.755700 5.620034 6.071329 7.777072 14.334181 36 H 6.287981 4.768024 4.186308 2.555839 9.728228 37 H 9.172983 8.867971 7.653213 3.343001 7.712457 38 H 11.127902 10.554930 9.419917 4.077539 5.630212 39 H 13.398762 12.623518 11.570672 5.822841 3.490125 40 H 12.675675 11.249446 10.565016 4.854162 3.493736 41 H 10.216307 8.837355 8.123590 2.468153 5.651255 42 H 4.206100 2.496913 2.051867 4.779401 11.985970 43 H 3.978142 3.230267 2.077207 4.557008 11.819886 11 12 13 14 15 11 C 0.000000 12 C 2.088852 0.000000 13 C 3.467856 2.519823 0.000000 14 C 4.330722 3.271542 1.549530 0.000000 15 C 4.198697 3.790627 2.563972 1.566392 0.000000 16 C 4.362755 3.991645 3.596468 2.567885 1.398679 17 C 4.869642 4.998113 4.741321 3.840001 2.400691 18 C 5.271769 5.756927 5.124988 4.370419 2.804035 19 C 5.099177 5.589140 4.446906 3.861069 2.421163 20 C 4.556526 4.673133 3.168855 2.590402 1.396058 21 C 5.682525 4.648916 2.495895 1.477757 2.430427 22 C 6.838993 5.521061 3.569080 2.569769 3.619823 23 C 8.822638 7.171284 5.628096 4.733369 5.849135 24 C 9.028174 7.603021 5.678258 4.793892 5.765768 25 C 10.392043 9.027905 6.997613 6.163234 7.040832 26 C 11.497050 9.992707 8.115881 7.297789 8.250206 27 C 12.763917 11.316018 9.351892 8.557746 9.446311 28 C 13.032820 11.759544 9.612705 8.841934 9.599241 29 C 12.075619 10.958812 8.695185 7.937881 8.588065 30 C 10.732329 9.589075 7.354141 6.564346 7.257470 31 C 14.406599 13.167400 10.985183 10.236566 10.953094 32 H 1.081724 3.133031 4.455391 5.288546 4.952050 33 H 3.149141 1.080256 2.850307 3.380804 4.185047 34 H 4.502199 3.759276 3.830985 2.794921 2.180044 35 H 6.068132 6.719804 6.200843 5.454655 3.888686 36 H 5.965565 5.260126 2.901352 2.194710 2.670791 37 H 9.645553 7.885970 6.538918 5.679021 6.811413 38 H 11.467100 9.825388 8.158849 7.344659 8.389090 39 H 13.629049 12.098283 10.231572 9.445042 10.377946 40 H 12.468676 11.501541 9.148514 8.431837 8.959593 41 H 10.031622 9.050665 6.721152 5.953510 6.521999 42 H 3.744674 3.333789 1.087909 2.177300 2.831431 43 H 4.104776 2.767179 1.092800 2.153485 3.496233 16 17 18 19 20 16 C 0.000000 17 C 1.387514 0.000000 18 C 2.433816 1.397218 0.000000 19 C 2.790318 2.387776 1.381541 0.000000 20 C 2.397810 2.730851 2.380191 1.367856 0.000000 21 C 3.548513 4.682208 4.983977 4.269159 2.997266 22 C 4.494697 5.664282 6.085211 5.482617 4.292115 23 C 6.438195 7.627962 8.226869 7.786929 6.663115 24 C 6.546295 7.628631 7.996234 7.389759 6.305839 25 C 7.851463 8.844171 9.091499 8.425199 7.419271 26 C 8.971475 9.999846 10.340917 9.744414 8.730627 27 C 10.197269 11.162498 11.412452 10.772585 9.815308 28 C 10.436837 11.301129 11.380251 10.647155 9.770815 29 C 9.498067 10.298792 10.263144 9.458794 8.623682 30 C 8.172629 9.030994 9.063681 8.277002 7.373234 31 C 11.796530 12.612680 12.630424 11.878256 11.054367 32 H 5.019125 5.267992 5.524102 5.423184 5.115721 33 H 4.320197 5.469373 6.374486 6.256835 5.257061 34 H 1.083483 2.129734 3.399516 3.872306 3.399244 35 H 3.399374 2.142569 1.089659 2.175937 3.384839 36 H 3.946775 4.860829 4.851590 3.900914 2.689139 37 H 7.295577 8.490847 9.168643 8.799755 7.691589 38 H 9.014670 10.111198 10.590602 10.082408 9.026389 39 H 11.077587 12.066665 12.377261 11.780135 10.812037 40 H 9.915039 10.618374 10.442250 9.574049 8.829552 41 H 7.509174 8.299784 8.218581 7.358158 6.492679 42 H 4.064020 5.021645 5.107798 4.183484 2.928170 43 H 4.461472 5.698887 6.166574 5.496191 4.182500 21 22 23 24 25 21 C 0.000000 22 C 1.383114 0.000000 23 C 3.795012 2.427430 0.000000 24 C 3.531217 2.225689 1.402922 0.000000 25 C 4.809035 3.607060 2.554537 1.471555 0.000000 26 C 6.028039 4.733105 3.021235 2.508956 1.401779 27 C 7.226255 5.990425 4.406352 3.778310 2.422183 28 C 7.420199 6.334784 5.219957 4.267149 2.795817 29 C 6.474755 5.550582 4.972097 3.758265 2.422573 30 C 5.108505 4.166018 3.796334 2.479280 1.402422 31 C 8.800075 7.748913 6.624625 5.697081 4.225771 32 H 6.611919 7.820586 9.862206 10.023059 11.367624 33 H 4.657975 5.281868 6.618385 7.223212 8.667978 34 H 3.876920 4.599331 6.246392 6.584639 7.954143 35 H 6.016419 7.075053 9.163558 8.899612 9.932472 36 H 1.085103 2.089874 4.462147 3.871223 4.928280 37 H 4.841377 3.490301 1.081580 2.238262 2.943198 38 H 6.212414 4.849465 2.716039 2.748066 2.167592 39 H 8.161783 6.879655 5.060369 4.654630 3.405784 40 H 6.955106 6.191891 5.917567 4.626287 3.406673 41 H 4.477457 3.776347 4.070388 2.669091 2.149524 42 H 2.698515 3.894954 6.102214 5.911077 7.105122 43 H 2.769089 3.485391 5.213510 5.386455 6.700242 26 27 28 29 30 26 C 0.000000 27 C 1.386090 0.000000 28 C 2.411059 1.401695 0.000000 29 C 2.792271 2.429458 1.402304 0.000000 30 C 2.417941 2.791421 2.410448 1.385274 0.000000 31 C 3.717564 2.451072 1.429954 2.452958 3.717863 32 H 12.504145 13.754803 13.975426 12.974613 11.645444 33 H 9.518882 10.870264 11.429834 10.739391 9.370654 34 H 8.958999 10.240254 10.620559 9.795377 8.450048 35 H 11.177428 12.202406 12.116722 10.983393 9.839440 36 H 6.256684 7.328339 7.316421 6.222817 4.923656 37 H 2.888582 4.222474 5.271522 5.309544 4.319709 38 H 1.084583 2.129448 3.386197 3.876726 3.408907 39 H 2.147902 1.084412 2.158605 3.411514 3.875820 40 H 3.876829 3.411416 2.159046 1.084572 2.147917 41 H 3.396987 3.875488 3.396748 2.146204 1.084128 42 H 8.309301 9.459300 9.569009 8.549022 7.262264 43 H 7.710104 8.960127 9.318271 8.507798 7.182842 31 32 33 34 35 31 C 0.000000 32 H 15.335386 0.000000 33 H 12.848283 4.165003 0.000000 34 H 12.007167 5.231223 3.863899 0.000000 35 H 13.322952 6.174350 7.359772 4.265505 0.000000 36 H 8.633609 6.800869 5.438370 4.512120 5.830693 37 H 6.603564 10.700539 7.227251 6.994574 10.089696 38 H 4.578616 12.503840 9.247983 8.872538 11.455962 39 H 2.673208 14.639034 11.586614 11.052226 13.168252 40 H 2.675694 13.317648 11.369117 10.312958 11.104177 41 H 4.596226 10.899091 8.944097 7.901002 8.981271 42 H 10.891998 4.586983 3.832677 4.533058 6.145958 43 H 10.692600 5.132248 2.762301 4.515804 7.249794 36 37 38 39 40 36 H 0.000000 37 H 5.540627 0.000000 38 H 6.613383 2.216639 0.000000 39 H 8.329888 4.664506 2.451473 0.000000 40 H 6.545360 6.334780 4.961249 4.306299 0.000000 41 H 4.113442 4.803566 4.303037 4.959897 2.478970 42 H 2.677659 7.076571 8.482665 10.392351 8.886119 43 H 3.315434 6.043044 7.672736 9.782173 9.039120 41 42 43 41 H 0.000000 42 H 6.522841 0.000000 43 H 6.670701 1.782216 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3149111 0.0583521 0.0552122 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.4708278761 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-4195.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= 37234587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 945 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2017 727. Error on total polarization charges = 0.00900 SCF Done: E(RAPF) = -1753.54297132 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 0.35525093D-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= 7.4257, EpsInf= 1.9740) 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= 7.4257, EpsInf= 1.9740) 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= 1.83D+03 2.13D+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= 3.37D+02 4.28D+00. 129 vectors produced by pass 2 Test12= 4.44D-14 1.00D-09 XBig12= 3.63D+00 2.28D-01. 129 vectors produced by pass 3 Test12= 4.44D-14 1.00D-09 XBig12= 1.98D-02 1.62D-02. 129 vectors produced by pass 4 Test12= 4.44D-14 1.00D-09 XBig12= 5.57D-05 9.21D-04. 127 vectors produced by pass 5 Test12= 4.44D-14 1.00D-09 XBig12= 9.27D-08 2.42D-05. 53 vectors produced by pass 6 Test12= 4.44D-14 1.00D-09 XBig12= 1.23D-10 7.53D-07. 3 vectors produced by pass 7 Test12= 4.44D-14 1.00D-09 XBig12= 1.44D-13 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-13 Solved reduced A of dimension 828 with 132 vectors. Isotropic polarizability for W= 0.000000 595.11 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 -- -89.04321 -24.75622 -24.75333 -19.23764 -14.46837 Alpha occ. eigenvalues -- -14.40959 -14.39885 -14.38380 -14.36725 -10.32756 Alpha occ. eigenvalues -- -10.31625 -10.29995 -10.29584 -10.29284 -10.29278 Alpha occ. eigenvalues -- -10.28049 -10.28031 -10.27646 -10.27440 -10.26850 Alpha occ. eigenvalues -- -10.26195 -10.25968 -10.25412 -10.25086 -10.24978 Alpha occ. eigenvalues -- -10.24706 -10.24194 -10.22994 -10.22186 -10.20001 Alpha occ. eigenvalues -- -8.05847 -6.00470 -6.00099 -5.99904 -1.24317 Alpha occ. eigenvalues -- -1.23405 -1.11158 -1.09627 -1.02538 -0.93895 Alpha occ. eigenvalues -- -0.93351 -0.90950 -0.89053 -0.87080 -0.85956 Alpha occ. eigenvalues -- -0.85663 -0.82751 -0.79474 -0.79340 -0.76683 Alpha occ. eigenvalues -- -0.75748 -0.73849 -0.68987 -0.67903 -0.65201 Alpha occ. eigenvalues -- -0.64966 -0.63362 -0.62581 -0.61979 -0.60981 Alpha occ. eigenvalues -- -0.59587 -0.58419 -0.56650 -0.56172 -0.54751 Alpha occ. eigenvalues -- -0.53981 -0.53073 -0.51816 -0.51069 -0.50748 Alpha occ. eigenvalues -- -0.49346 -0.48343 -0.47760 -0.47350 -0.46997 Alpha occ. eigenvalues -- -0.46794 -0.45723 -0.45539 -0.44886 -0.44573 Alpha occ. eigenvalues -- -0.43800 -0.43572 -0.43113 -0.42650 -0.42424 Alpha occ. eigenvalues -- -0.41940 -0.40055 -0.39826 -0.38587 -0.38468 Alpha occ. eigenvalues -- -0.38239 -0.37751 -0.37111 -0.35919 -0.35261 Alpha occ. eigenvalues -- -0.34517 -0.33609 -0.33460 -0.32635 -0.32080 Alpha occ. eigenvalues -- -0.30511 -0.29421 -0.29091 -0.28020 -0.26990 Alpha occ. eigenvalues -- -0.26551 -0.24355 -0.19451 Alpha virt. eigenvalues -- -0.15898 -0.07832 -0.02952 -0.01941 -0.00205 Alpha virt. eigenvalues -- 0.00384 0.00665 0.01167 0.02694 0.03190 Alpha virt. eigenvalues -- 0.05133 0.06355 0.08343 0.09723 0.10139 Alpha virt. eigenvalues -- 0.10682 0.11706 0.12652 0.13773 0.13975 Alpha virt. eigenvalues -- 0.14865 0.15262 0.15611 0.16294 0.16893 Alpha virt. eigenvalues -- 0.17244 0.17497 0.17754 0.18267 0.18906 Alpha virt. eigenvalues -- 0.19892 0.20255 0.20720 0.21825 0.22136 Alpha virt. eigenvalues -- 0.22995 0.23803 0.24721 0.25454 0.26525 Alpha virt. eigenvalues -- 0.27085 0.28442 0.29171 0.29942 0.30618 Alpha virt. eigenvalues -- 0.32042 0.32583 0.34060 0.34593 0.35199 Alpha virt. eigenvalues -- 0.36053 0.37176 0.38313 0.39820 0.40055 Alpha virt. eigenvalues -- 0.41042 0.43129 0.44323 0.45190 0.46860 Alpha virt. eigenvalues -- 0.47656 0.48276 0.49063 0.49545 0.49863 Alpha virt. eigenvalues -- 0.50429 0.51409 0.52118 0.53123 0.53559 Alpha virt. eigenvalues -- 0.53709 0.53965 0.54531 0.54767 0.55452 Alpha virt. eigenvalues -- 0.56063 0.56329 0.57315 0.57584 0.57807 Alpha virt. eigenvalues -- 0.58591 0.58957 0.59287 0.59561 0.59859 Alpha virt. eigenvalues -- 0.60408 0.61367 0.61798 0.62180 0.62412 Alpha virt. eigenvalues -- 0.63791 0.64201 0.64858 0.65445 0.65650 Alpha virt. eigenvalues -- 0.66162 0.66507 0.66740 0.67181 0.68110 Alpha virt. eigenvalues -- 0.69983 0.70335 0.70591 0.71293 0.72043 Alpha virt. eigenvalues -- 0.72284 0.72834 0.73765 0.74516 0.75587 Alpha virt. eigenvalues -- 0.75994 0.77054 0.77336 0.77580 0.78311 Alpha virt. eigenvalues -- 0.78804 0.79064 0.79548 0.80113 0.80504 Alpha virt. eigenvalues -- 0.81874 0.82282 0.83005 0.83339 0.83402 Alpha virt. eigenvalues -- 0.84050 0.84621 0.85692 0.86114 0.86484 Alpha virt. eigenvalues -- 0.86862 0.87581 0.87978 0.88429 0.88861 Alpha virt. eigenvalues -- 0.89898 0.90110 0.90457 0.91538 0.92328 Alpha virt. eigenvalues -- 0.92736 0.93894 0.94385 0.94906 0.96335 Alpha virt. eigenvalues -- 0.97162 0.97977 0.98804 0.99385 1.00628 Alpha virt. eigenvalues -- 1.01440 1.02504 1.03980 1.05369 1.06084 Alpha virt. eigenvalues -- 1.07656 1.09779 1.11010 1.11364 1.12585 Alpha virt. eigenvalues -- 1.12989 1.15004 1.16067 1.16307 1.17954 Alpha virt. eigenvalues -- 1.19233 1.20020 1.21393 1.22366 1.22498 Alpha virt. eigenvalues -- 1.23780 1.23827 1.24857 1.25399 1.27501 Alpha virt. eigenvalues -- 1.27726 1.29385 1.29960 1.30454 1.31018 Alpha virt. eigenvalues -- 1.31425 1.32963 1.34329 1.35153 1.35359 Alpha virt. eigenvalues -- 1.36233 1.36386 1.36965 1.37378 1.38055 Alpha virt. eigenvalues -- 1.38973 1.39876 1.40915 1.41824 1.42284 Alpha virt. eigenvalues -- 1.43562 1.44279 1.45521 1.46221 1.46921 Alpha virt. eigenvalues -- 1.47333 1.48586 1.49395 1.49737 1.50281 Alpha virt. eigenvalues -- 1.51402 1.51558 1.53035 1.53799 1.54780 Alpha virt. eigenvalues -- 1.57391 1.58249 1.61328 1.62409 1.63956 Alpha virt. eigenvalues -- 1.66008 1.66685 1.68464 1.70140 1.71563 Alpha virt. eigenvalues -- 1.72572 1.74300 1.75336 1.76084 1.76702 Alpha virt. eigenvalues -- 1.77427 1.78115 1.78908 1.79704 1.80560 Alpha virt. eigenvalues -- 1.81324 1.81762 1.82807 1.83159 1.84206 Alpha virt. eigenvalues -- 1.85119 1.86739 1.87560 1.88051 1.88473 Alpha virt. eigenvalues -- 1.89069 1.90937 1.91154 1.91664 1.91952 Alpha virt. eigenvalues -- 1.92755 1.92834 1.94594 1.94812 1.95653 Alpha virt. eigenvalues -- 1.95803 1.96482 1.96768 1.97969 1.99303 Alpha virt. eigenvalues -- 2.00056 2.00896 2.02260 2.02592 2.03093 Alpha virt. eigenvalues -- 2.04547 2.04991 2.05719 2.06228 2.06867 Alpha virt. eigenvalues -- 2.08212 2.09329 2.09791 2.10515 2.11308 Alpha virt. eigenvalues -- 2.12431 2.12773 2.14504 2.15679 2.16685 Alpha virt. eigenvalues -- 2.18624 2.19842 2.21858 2.22603 2.24210 Alpha virt. eigenvalues -- 2.24403 2.25356 2.26338 2.27453 2.27933 Alpha virt. eigenvalues -- 2.28000 2.29372 2.30257 2.30517 2.31170 Alpha virt. eigenvalues -- 2.31887 2.32513 2.34047 2.35191 2.36572 Alpha virt. eigenvalues -- 2.37410 2.38525 2.38959 2.39369 2.40092 Alpha virt. eigenvalues -- 2.41874 2.42733 2.43268 2.44035 2.44742 Alpha virt. eigenvalues -- 2.47011 2.47139 2.48077 2.48964 2.49252 Alpha virt. eigenvalues -- 2.49674 2.51004 2.51550 2.52658 2.52737 Alpha virt. eigenvalues -- 2.54567 2.55287 2.56904 2.58142 2.59394 Alpha virt. eigenvalues -- 2.59612 2.60255 2.61421 2.62383 2.63129 Alpha virt. eigenvalues -- 2.63572 2.63987 2.64188 2.65788 2.66366 Alpha virt. eigenvalues -- 2.66899 2.68048 2.69551 2.69992 2.70771 Alpha virt. eigenvalues -- 2.71897 2.74371 2.76246 2.77004 2.77828 Alpha virt. eigenvalues -- 2.80553 2.81584 2.82511 2.82955 2.83123 Alpha virt. eigenvalues -- 2.84745 2.87225 2.88846 2.90666 2.93777 Alpha virt. eigenvalues -- 2.95236 2.96145 2.97481 2.98483 3.04218 Alpha virt. eigenvalues -- 3.04834 3.06757 3.07136 3.09177 3.12422 Alpha virt. eigenvalues -- 3.14460 3.16548 3.18210 3.19091 3.21074 Alpha virt. eigenvalues -- 3.25304 3.26445 3.30630 3.33076 3.35988 Alpha virt. eigenvalues -- 3.38877 3.41298 3.41950 3.44506 3.44810 Alpha virt. eigenvalues -- 3.48743 3.51274 3.51781 3.57255 3.67719 Alpha virt. eigenvalues -- 3.79541 3.83600 3.94884 4.03788 4.04700 Alpha virt. eigenvalues -- 4.05957 4.08951 4.11813 4.13094 4.15137 Alpha virt. eigenvalues -- 4.15425 4.17554 4.18837 4.22708 4.23233 Alpha virt. eigenvalues -- 4.29004 4.32452 4.34503 4.38551 4.41988 Alpha virt. eigenvalues -- 4.42683 4.43353 4.47309 4.53869 4.62801 Alpha virt. eigenvalues -- 4.64926 4.71343 4.78685 4.90719 5.21329 Alpha virt. eigenvalues -- 5.50247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.217985 -0.000000 -0.000003 0.022959 -0.000835 0.000000 2 F -0.000000 9.106191 0.000000 0.000000 0.000000 0.000000 3 F -0.000003 0.000000 9.146506 0.000010 0.000001 -0.000000 4 O 0.022959 0.000000 0.000010 8.204730 0.289071 -0.000056 5 H -0.000835 0.000000 0.000001 0.289071 0.376285 0.000004 6 N 0.000000 0.000000 -0.000000 -0.000056 0.000004 6.770768 7 N 0.000000 0.000000 -0.000057 0.000107 0.000001 -0.067858 8 N -0.000031 -0.000000 -0.000365 -0.002341 -0.000194 -0.075855 9 N -0.074395 -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 0.448434 12 C 0.000002 -0.000000 -0.000009 0.003987 -0.000322 0.504824 13 C -0.000018 0.000000 -0.003463 -0.067876 0.008250 0.005676 14 C -0.002207 -0.000020 -0.001892 0.198831 -0.024820 -0.000044 15 C 0.000889 0.004355 -0.062742 -0.035585 -0.005933 -0.000084 16 C -0.000031 -0.041631 0.002066 -0.003858 0.004677 -0.000193 17 C -0.000010 0.273897 0.000125 0.000892 0.000001 -0.000010 18 C 0.000001 -0.042575 0.001904 -0.000007 -0.000031 0.000000 19 C -0.000002 0.004075 -0.039199 -0.000079 0.000008 0.000001 20 C -0.000069 0.000038 0.241800 0.002496 0.000383 0.000009 21 C -0.074469 0.000000 -0.002873 -0.056097 -0.003764 -0.000000 22 C 0.264927 0.000000 0.000827 -0.007879 0.001219 0.000000 23 C 0.310675 0.000000 0.000000 0.000616 -0.000147 0.000000 24 C -0.071603 0.000000 -0.000000 0.000024 -0.000002 0.000000 25 C 0.001907 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000134 -0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 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 0.000135 -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 -0.041141 33 H 0.000036 -0.000000 0.000000 0.004310 -0.000159 -0.029694 34 H -0.000065 -0.000871 -0.000015 0.007143 0.001057 0.000003 35 H -0.000000 0.000208 -0.000010 -0.000000 -0.000000 0.000000 36 H 0.004249 -0.000000 0.018914 0.002660 -0.000032 -0.000000 37 H -0.027544 0.000000 0.000000 -0.000000 0.000000 0.000000 38 H 0.000009 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 0.000085 0.000000 0.000000 0.000000 -0.000000 0.000000 42 H -0.000024 -0.000000 0.013466 0.002865 -0.000194 -0.000174 43 H 0.000989 -0.000000 0.000151 -0.001401 -0.000281 0.000118 7 8 9 10 11 12 1 S 0.000000 -0.000031 -0.074395 -0.000000 -0.000000 0.000002 2 F 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.000365 -0.000006 0.000000 0.000006 -0.000009 4 O 0.000107 -0.002341 0.000234 0.000000 0.000008 0.003987 5 H 0.000001 -0.000194 0.000005 0.000000 0.000001 -0.000322 6 N -0.067858 -0.075855 -0.000000 0.000000 0.448434 0.504824 7 N 6.797855 0.280010 -0.000000 0.000000 0.466535 -0.103843 8 N 0.280010 6.749005 0.000000 0.000000 -0.114109 0.373484 9 N -0.000000 0.000000 6.940499 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.736969 0.000000 0.000000 11 C 0.466535 -0.114109 0.000000 0.000000 4.716302 -0.124861 12 C -0.103843 0.373484 -0.000000 0.000000 -0.124861 4.704851 13 C -0.051870 0.233029 -0.000027 -0.000000 0.009000 -0.042061 14 C -0.001362 -0.044653 0.002688 -0.000000 -0.000078 -0.001758 15 C 0.000872 -0.005600 -0.000088 -0.000000 0.000332 0.000375 16 C -0.000631 0.003829 -0.000000 0.000000 0.000157 0.001657 17 C 0.000030 -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 -0.000038 -0.000200 -0.000001 0.000000 -0.000009 -0.000011 20 C 0.003471 -0.001961 -0.000021 0.000000 0.000063 -0.000028 21 C -0.000112 0.004808 -0.047182 0.000000 0.000001 0.000270 22 C -0.000001 -0.000005 0.372179 0.000000 -0.000000 -0.000003 23 C -0.000000 -0.000000 -0.110945 -0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 0.462917 -0.000000 -0.000000 0.000000 25 C -0.000000 0.000000 -0.063768 0.000013 -0.000000 -0.000000 26 C 0.000000 -0.000000 0.005066 -0.000092 -0.000000 -0.000000 27 C -0.000000 0.000000 -0.000123 -0.000111 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000004 -0.098815 0.000000 0.000000 29 C -0.000000 0.000000 0.000629 -0.000064 0.000000 -0.000000 30 C -0.000000 0.000000 -0.010028 -0.000090 0.000000 -0.000000 31 C 0.000000 0.000000 -0.000000 0.886558 0.000000 0.000000 32 H -0.047734 0.005337 -0.000000 0.000000 0.404164 0.005999 33 H 0.003001 -0.041340 -0.000000 0.000000 0.005517 0.391290 34 H -0.000036 0.000131 0.000000 0.000000 -0.000005 0.000552 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000007 0.000032 0.000750 0.000000 -0.000000 -0.000005 37 H 0.000000 -0.000000 0.003720 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000020 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000001 0.000530 0.000000 -0.000000 40 H 0.000000 -0.000000 -0.000003 0.000512 -0.000000 0.000000 41 H -0.000000 0.000000 0.015313 -0.000000 0.000000 -0.000000 42 H 0.004578 -0.028582 0.000002 0.000000 -0.000058 0.003825 43 H 0.002501 -0.036403 -0.000025 0.000000 -0.000211 -0.000996 13 14 15 16 17 18 1 S -0.000018 -0.002207 0.000889 -0.000031 -0.000010 0.000001 2 F 0.000000 -0.000020 0.004355 -0.041631 0.273897 -0.042575 3 F -0.003463 -0.001892 -0.062742 0.002066 0.000125 0.001904 4 O -0.067876 0.198831 -0.035585 -0.003858 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4.971338 31 C 0.001110 0.005097 -0.040940 0.245499 -0.041253 0.004736 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 -0.004640 0.002242 0.000075 0.000001 0.000001 -0.000163 38 H -0.034974 0.373859 -0.029773 0.003309 0.000502 0.004187 39 H 0.002587 -0.027367 0.380032 -0.038017 0.003703 0.000532 40 H 0.002743 0.000462 0.003788 -0.038952 0.380686 -0.027412 41 H -0.038510 0.004251 0.000437 0.003405 -0.032269 0.377898 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 -0.000065 -0.000000 0.004249 2 F 0.000000 -0.000000 -0.000000 -0.000871 0.000208 -0.000000 3 F 0.000000 0.000000 0.000000 -0.000015 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C 0.000000 -0.000000 -0.000004 0.003332 0.002874 -0.000322 21 C -0.000000 -0.000000 0.000037 0.000555 0.000002 0.348189 22 C 0.000000 -0.000000 -0.000000 -0.000015 -0.000000 -0.026325 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 0.000427 25 C 0.001110 -0.000000 -0.000000 -0.000000 0.000000 -0.000013 26 C 0.005097 0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C -0.040940 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.245499 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.041253 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004736 -0.000000 -0.000000 0.000000 -0.000000 -0.000005 31 C 4.664608 0.000000 0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.508304 -0.000104 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000104 0.475919 0.000050 0.000000 -0.000001 34 H -0.000000 0.000000 0.000050 0.535113 -0.000141 -0.000025 35 H 0.000000 0.000000 0.000000 -0.000141 0.550935 0.000000 36 H 0.000000 -0.000000 -0.000001 -0.000025 0.000000 0.469454 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000198 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005203 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005351 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 -0.000087 0.000000 -0.000000 0.000409 43 H -0.000000 0.000005 0.001049 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.027544 0.000009 -0.000000 -0.000000 0.000085 -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 0.013466 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002865 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000194 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000174 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004578 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028582 9 N 0.003720 0.000020 0.000001 -0.000003 0.015313 0.000002 10 N 0.000000 -0.000000 0.000530 0.000512 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000058 12 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.003825 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372910 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028925 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006255 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000041 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 -0.000011 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 0.001064 21 C -0.000079 0.000000 0.000000 -0.000000 -0.000033 -0.000781 22 C 0.002588 -0.000001 -0.000000 0.000000 -0.000289 0.000169 23 C 0.361172 0.004231 0.000005 0.000001 0.000554 0.000000 24 C -0.006365 -0.010222 -0.000166 -0.000158 -0.011222 0.000000 25 C -0.004640 -0.034974 0.002587 0.002743 -0.038510 0.000000 26 C 0.002242 0.373859 -0.027367 0.000462 0.004251 0.000000 27 C 0.000075 -0.029773 0.380032 0.003788 0.000437 -0.000000 28 C 0.000001 0.003309 -0.038017 -0.038952 0.003405 0.000000 29 C 0.000001 0.000502 0.003703 0.380686 -0.032269 -0.000000 30 C -0.000163 0.004187 0.000532 -0.027412 0.377898 -0.000000 31 C 0.000000 -0.000198 -0.005203 -0.005351 -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 -0.000087 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 0.000409 37 H 0.438190 0.002473 -0.000002 0.000000 -0.000007 0.000000 38 H 0.002473 0.527176 -0.004110 0.000014 -0.000125 0.000000 39 H -0.000002 -0.004110 0.509024 -0.000124 0.000014 0.000000 40 H 0.000000 0.000014 -0.000124 0.509433 -0.004000 0.000000 41 H -0.000007 -0.000125 0.000014 -0.004000 0.509092 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485797 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017310 43 1 S 0.000989 2 F -0.000000 3 F 0.000151 4 O -0.001401 5 H -0.000281 6 N 0.000118 7 N 0.002501 8 N -0.036403 9 N -0.000025 10 N 0.000000 11 C -0.000211 12 C -0.000996 13 C 0.386654 14 C -0.040079 15 C 0.005743 16 C 0.000001 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C 0.000022 21 C -0.002577 22 C 0.001067 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 0.001049 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017310 43 H 0.505462 Mulliken charges: 1 1 S 0.426312 2 F -0.303667 3 F -0.315142 4 O -0.565762 5 H 0.355752 6 N -0.514728 7 N -0.285372 8 N -0.297935 9 N -0.497404 10 N -0.525408 11 C 0.188741 12 C 0.282761 13 C -0.073037 14 C 0.149330 15 C -0.006173 16 C -0.237569 17 C 0.351325 18 C -0.234474 19 C -0.181799 20 C 0.297527 21 C -0.072036 22 C 0.048204 23 C -0.353192 24 C 0.291049 25 C 0.054617 26 C -0.151935 27 C -0.114299 28 C 0.047208 29 C -0.108094 30 C -0.134389 31 C 0.285514 32 H 0.165310 33 H 0.188348 34 H 0.157765 35 H 0.150170 36 H 0.215502 37 H 0.228341 38 H 0.163624 39 H 0.178562 40 H 0.178360 41 H 0.175510 42 H 0.197177 43 H 0.195407 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.426312 2 F -0.303667 3 F -0.315142 4 O -0.210010 6 N -0.514728 7 N -0.285372 8 N -0.297935 9 N -0.497404 10 N -0.525408 11 C 0.354051 12 C 0.471109 13 C 0.319548 14 C 0.149330 15 C -0.006173 16 C -0.079805 17 C 0.351325 18 C -0.084304 19 C -0.181799 20 C 0.297527 21 C 0.143466 22 C 0.048204 23 C -0.124852 24 C 0.291049 25 C 0.054617 26 C 0.011690 27 C 0.064263 28 C 0.047208 29 C 0.070266 30 C 0.041120 31 C 0.285514 APT charges: 1 1 S 0.441409 2 F -0.795026 3 F -0.352228 4 O -0.521141 5 H 0.234695 6 N -0.615489 7 N -0.304404 8 N -0.390539 9 N 0.046635 10 N -0.591424 11 C 0.283765 12 C 0.421775 13 C 0.557474 14 C 0.050691 15 C 0.369493 16 C -0.271619 17 C 0.777348 18 C 0.605689 19 C -0.896597 20 C 0.116829 21 C 0.588668 22 C -0.089189 23 C -0.668795 24 C -0.133450 25 C 0.200187 26 C -0.181980 27 C 0.053853 28 C -0.097779 29 C 0.002075 30 C -0.216176 31 C 0.488409 32 H 0.075002 33 H 0.120007 34 H 0.115627 35 H -0.062409 36 H 0.078686 37 H 0.174597 38 H 0.092204 39 H 0.060498 40 H 0.064285 41 H 0.112479 42 H 0.065134 43 H -0.009266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.441409 2 F -0.795026 3 F -0.352228 4 O -0.286446 6 N -0.615489 7 N -0.304404 8 N -0.390539 9 N 0.046635 10 N -0.591424 11 C 0.358767 12 C 0.541781 13 C 0.613342 14 C 0.050691 15 C 0.369493 16 C -0.155992 17 C 0.777348 18 C 0.543280 19 C -0.896597 20 C 0.116829 21 C 0.667354 22 C -0.089189 23 C -0.494199 24 C -0.133450 25 C 0.200187 26 C -0.089776 27 C 0.114351 28 C -0.097779 29 C 0.066360 30 C -0.103697 31 C 0.488409 Electronic spatial extent (au): = 101904.4900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3527 Y= -9.4753 Z= 6.6743 Tot= 11.5954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.9152 YY= -317.5775 ZZ= -175.1693 XY= -8.5123 XZ= 38.8025 YZ= -33.8139 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.3055 YY= -92.3568 ZZ= 50.0513 XY= -8.5123 XZ= 38.8025 YZ= -33.8139 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1153.6614 YYY= -5674.7566 ZZZ= -5057.0616 XYY= -532.8993 XXY= -1396.1253 XXZ= -1151.2236 XZZ= 70.7726 YZZ= -2246.6723 YYZ= -2012.2510 XYZ= 200.6935 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7843.9818 YYYY= -81234.9101 ZZZZ= -108751.5716 XXXY= -8337.1919 XXXZ= -5429.1481 YYYX= -10278.9165 YYYZ= -37641.4932 ZZZX= -929.0821 ZZZY= -50722.9836 XXYY= -12373.2063 XXZZ= -12414.1527 YYZZ= -35016.7824 XXYZ= -9003.0606 YYXZ= -901.9363 ZZXY= 71.4999 N-N= 2.801470827876D+03 E-N=-9.707761849390D+03 KE= 1.741010446898D+03 Exact polarizability: 220.853 -61.678 490.576 15.979-257.8991073.887 Approx polarizability: 324.202-239.1851296.420 269.830********2250.968 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 --- -4.1811 -1.4285 -0.0007 0.0007 0.0012 5.4671 Low frequencies --- 13.3784 16.9794 28.3494 Diagonal vibrational polarizability: 275.8540791 195.1237403 313.3175551 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 -- 12.8502 16.8031 28.3175 Red. masses -- 6.0506 4.9948 8.3783 Frc consts -- 0.0006 0.0008 0.0040 IR Inten -- 0.7845 0.1715 3.0897 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 0.18 0.07 0.02 2 9 0.11 0.00 -0.17 0.08 -0.06 -0.11 0.02 0.06 -0.07 3 9 -0.08 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 -0.07 0.08 0.05 6 7 0.05 -0.03 0.09 0.05 0.04 0.05 -0.02 -0.24 0.12 7 7 0.03 -0.02 0.06 0.01 0.04 0.04 -0.09 -0.16 -0.09 8 7 -0.02 -0.01 0.06 -0.00 0.03 0.04 -0.04 -0.06 0.01 9 7 -0.07 0.01 0.00 -0.05 -0.00 0.00 0.03 0.05 0.02 10 7 0.14 -0.04 0.07 0.13 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 0.01 0.05 -0.04 0.03 0.03 -0.05 0.06 -0.02 14 6 -0.08 0.02 -0.00 -0.04 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 -0.09 0.02 -0.03 -0.05 -0.02 0.07 -0.04 17 6 0.07 0.01 -0.13 0.04 -0.04 -0.08 -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 0.01 0.01 -0.09 -0.04 -0.03 -0.05 -0.02 0.07 -0.06 20 6 -0.03 0.01 -0.04 -0.05 -0.01 -0.02 -0.04 0.07 -0.03 21 6 -0.10 0.02 -0.01 -0.07 0.01 -0.00 -0.04 0.08 -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 0.03 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 -0.02 -0.01 0.01 0.08 0.01 0.03 26 6 0.20 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 0.05 0.06 -0.00 0.03 -0.04 -0.06 0.02 29 6 -0.13 -0.03 0.00 0.24 0.01 0.07 0.04 -0.03 0.06 30 6 -0.16 -0.02 -0.01 0.21 0.01 0.06 0.10 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 -0.35 -0.07 33 1 -0.03 -0.01 0.09 0.02 0.03 0.04 0.04 -0.06 0.23 34 1 0.03 0.01 -0.09 0.05 -0.03 -0.05 -0.02 0.07 -0.03 35 1 0.10 0.01 -0.18 0.02 -0.06 -0.12 0.02 0.06 -0.10 36 1 -0.12 0.02 -0.01 -0.09 0.01 -0.01 -0.09 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 -0.33 -0.03 -0.07 -0.11 -0.08 -0.05 40 1 -0.26 -0.04 -0.02 0.42 0.03 0.12 0.05 -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 0.01 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 0.11 0.03 4 5 6 A A A Frequencies -- 30.9908 43.2653 44.5498 Red. masses -- 8.2874 7.0763 9.1343 Frc consts -- 0.0047 0.0078 0.0107 IR Inten -- 0.6687 1.4231 2.4753 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 -0.08 0.12 -0.06 0.03 0.02 -0.11 0.00 2 9 -0.18 -0.01 0.16 -0.18 0.11 0.03 0.14 0.12 -0.12 3 9 0.01 0.04 -0.07 0.01 -0.05 -0.03 -0.15 0.02 0.23 4 8 0.07 0.05 -0.03 -0.12 -0.04 -0.06 0.01 -0.02 -0.07 5 1 0.08 0.02 -0.07 -0.13 -0.03 0.01 0.01 -0.03 -0.05 6 7 0.29 -0.13 0.16 0.14 0.05 0.04 0.11 -0.04 0.04 7 7 0.01 -0.07 -0.06 0.20 0.02 0.13 -0.18 -0.03 -0.07 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 -0.11 -0.01 10 7 0.14 -0.06 0.03 -0.04 0.11 -0.08 0.03 0.23 -0.13 11 6 0.13 -0.15 0.02 0.27 0.06 0.12 -0.11 -0.05 -0.04 12 6 0.26 -0.03 0.16 -0.04 -0.00 -0.00 0.18 -0.01 0.06 13 6 0.03 0.09 -0.01 -0.09 -0.06 0.04 -0.01 0.02 -0.01 14 6 0.04 0.05 -0.03 -0.11 -0.04 -0.04 0.00 -0.03 -0.01 15 6 -0.00 0.03 -0.01 -0.07 -0.01 -0.04 -0.02 0.02 0.03 16 6 -0.05 0.01 0.05 -0.12 0.03 -0.03 0.06 0.05 -0.06 17 6 -0.12 0.00 0.10 -0.12 0.07 -0.00 0.05 0.09 -0.02 18 6 -0.15 0.00 0.10 -0.05 0.07 0.00 -0.06 0.09 0.13 19 6 -0.10 0.02 0.04 0.00 0.03 -0.02 -0.14 0.06 0.23 20 6 -0.03 0.03 -0.02 -0.02 -0.01 -0.03 -0.10 0.03 0.17 21 6 0.01 0.04 -0.03 -0.13 -0.05 -0.04 0.00 -0.08 0.01 22 6 -0.03 0.04 -0.05 -0.05 -0.06 -0.02 0.01 -0.11 -0.01 23 6 -0.12 0.02 -0.09 0.18 -0.05 0.05 0.02 -0.10 0.01 24 6 -0.07 0.02 -0.06 0.05 -0.05 0.01 0.01 -0.10 -0.00 25 6 -0.05 0.00 -0.05 0.04 -0.03 -0.00 0.01 -0.06 -0.02 26 6 -0.03 -0.01 -0.06 0.02 -0.01 0.02 0.01 -0.01 0.02 27 6 0.01 -0.03 -0.04 0.01 0.02 0.00 0.01 0.06 0.00 28 6 0.03 -0.03 -0.02 0.01 0.03 -0.03 0.01 0.07 -0.07 29 6 0.00 -0.01 -0.01 0.03 0.01 -0.05 0.00 0.01 -0.11 30 6 -0.04 0.00 -0.03 0.04 -0.03 -0.03 0.00 -0.05 -0.09 31 6 0.09 -0.05 0.01 -0.02 0.07 -0.05 0.02 0.15 -0.10 32 1 0.11 -0.22 -0.02 0.44 0.10 0.17 -0.22 -0.07 -0.07 33 1 0.36 0.01 0.25 -0.19 -0.03 -0.07 0.35 0.01 0.12 34 1 -0.04 0.01 0.04 -0.17 0.03 -0.02 0.15 0.05 -0.16 35 1 -0.21 -0.01 0.16 -0.04 0.11 0.02 -0.09 0.10 0.17 36 1 0.04 0.04 -0.02 -0.20 -0.05 -0.05 -0.01 -0.09 0.05 37 1 -0.17 0.02 -0.11 0.30 -0.05 0.08 0.03 -0.10 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 0.04 0.01 0.02 0.10 0.04 40 1 0.01 -0.02 0.01 0.03 0.01 -0.08 0.00 0.02 -0.17 41 1 -0.06 0.01 -0.02 0.06 -0.05 -0.05 -0.00 -0.09 -0.13 42 1 -0.01 0.11 -0.07 -0.07 -0.07 0.08 -0.04 0.03 -0.02 43 1 0.04 0.16 0.05 -0.14 -0.10 0.06 0.02 0.05 -0.01 7 8 9 A A A Frequencies -- 58.3671 62.8893 85.8713 Red. masses -- 7.8524 7.5420 8.1111 Frc consts -- 0.0158 0.0176 0.0352 IR Inten -- 0.1577 0.7540 0.3642 Atom AN X Y Z X Y Z X Y Z 1 16 0.18 -0.02 0.05 0.14 0.02 0.01 -0.05 -0.04 -0.09 2 9 -0.06 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 0.06 0.06 0.03 0.02 0.09 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 0.25 -0.05 -0.01 0.07 0.02 0.04 8 7 -0.00 0.03 0.03 0.01 -0.02 -0.03 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 0.25 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 0.06 -0.24 -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 0.06 0.04 0.01 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 -0.05 0.01 0.04 0.07 0.01 -0.00 -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 0.11 0.08 0.01 -0.14 20 6 0.10 -0.01 -0.06 -0.05 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 0.00 -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 -0.10 -0.02 -0.03 -0.12 -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 0.26 -0.12 0.00 -0.06 -0.12 0.03 33 1 0.32 0.04 0.09 -0.47 -0.04 -0.05 -0.23 0.08 0.19 34 1 -0.13 0.01 0.10 0.15 0.01 -0.04 -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 0.08 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 -0.01 -0.04 -0.11 -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 0.07 0.04 0.05 -0.09 -0.03 0.19 0.00 43 1 -0.01 -0.02 0.02 0.07 0.08 -0.01 0.03 0.23 0.12 10 11 12 A A A Frequencies -- 104.4203 127.9270 138.9357 Red. masses -- 6.7263 7.7358 9.5540 Frc consts -- 0.0432 0.0746 0.1087 IR Inten -- 3.3801 1.4357 1.3204 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 0.09 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 -0.02 -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 0.16 -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 0.01 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 0.03 -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 -0.19 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 -0.31 -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 -0.05 -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 -0.03 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 -- 153.9071 164.1963 173.8579 Red. masses -- 8.4310 8.8543 9.4384 Frc consts -- 0.1177 0.1406 0.1681 IR Inten -- 9.7780 15.3589 1.3812 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 -0.04 -0.13 -0.04 0.11 3 9 -0.17 0.06 0.24 -0.08 -0.20 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 0.13 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 -0.15 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 0.02 0.03 0.04 0.10 -0.05 -0.06 13 6 0.01 -0.19 0.02 0.04 0.06 0.00 0.11 -0.10 0.01 14 6 -0.00 0.00 0.04 0.03 -0.05 -0.06 0.06 -0.00 -0.08 15 6 0.04 0.02 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 -0.08 19 6 0.08 0.00 -0.03 0.05 -0.03 0.02 -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 0.01 0.01 -0.01 0.09 28 6 0.11 -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 0.28 0.09 -0.19 35 1 0.17 -0.06 -0.11 0.07 0.06 -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 -0.05 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 -0.04 0.09 -0.02 0.17 -0.12 0.07 43 1 -0.06 -0.31 -0.02 0.05 0.12 0.04 0.02 -0.16 0.03 16 17 18 A A A Frequencies -- 190.5024 220.6106 239.1891 Red. masses -- 7.5182 7.2340 6.9545 Frc consts -- 0.1608 0.2074 0.2344 IR Inten -- 2.2300 7.6348 4.5504 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.01 -0.03 -0.01 -0.07 0.12 -0.00 0.06 -0.11 2 9 0.04 -0.08 0.11 0.14 -0.06 -0.03 0.05 0.04 -0.11 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 -0.03 12 6 -0.00 -0.01 -0.05 0.01 -0.01 0.03 0.14 -0.07 -0.07 13 6 0.02 0.00 -0.03 -0.01 -0.02 0.02 0.10 -0.07 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 0.03 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 -0.13 -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 0.09 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 -0.12 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 0.06 0.10 0.00 -0.12 0.12 0.02 -0.19 36 1 -0.12 -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 0.15 -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 -0.17 -0.01 -0.04 -0.05 -0.06 0.19 0.00 0.02 -0.08 41 1 0.16 0.01 0.05 -0.00 0.20 0.08 0.02 -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 -0.09 0.08 19 20 21 A A A Frequencies -- 274.7138 285.0343 293.2878 Red. masses -- 10.6116 6.1471 6.7740 Frc consts -- 0.4718 0.2943 0.3433 IR Inten -- 3.9718 2.9553 3.5635 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 0.20 0.02 0.41 -0.11 0.03 0.11 0.33 -0.09 -0.08 5 1 0.23 -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 0.05 -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 -0.00 0.00 -0.00 20 6 -0.04 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.02 0.00 21 6 0.03 0.07 0.11 0.06 0.01 0.04 -0.05 -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 -0.11 -0.00 -0.02 27 6 0.01 -0.05 -0.07 0.02 -0.02 -0.02 -0.00 0.01 0.01 28 6 -0.05 -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 -0.11 -0.01 -0.02 31 6 -0.04 -0.06 -0.16 0.19 -0.01 0.01 0.10 0.02 0.04 32 1 -0.04 0.10 0.01 -0.07 -0.06 -0.09 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 -0.07 -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 -- 311.9590 343.7379 358.6244 Red. masses -- 10.4851 7.8190 4.6259 Frc consts -- 0.6012 0.5443 0.3505 IR Inten -- 6.3597 20.1142 13.5281 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 0.02 -0.04 3 9 -0.03 0.02 -0.03 -0.06 0.30 -0.09 0.01 -0.12 -0.01 4 8 -0.03 0.04 0.35 -0.10 -0.26 0.04 0.00 0.11 -0.17 5 1 -0.02 0.13 -0.10 -0.12 -0.17 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 -0.11 -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 0.00 16 6 -0.02 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.01 -0.03 17 6 -0.01 -0.00 0.01 0.02 -0.04 0.01 -0.01 -0.02 -0.03 18 6 0.00 -0.00 -0.01 0.05 -0.06 0.01 -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 0.19 -0.12 -0.00 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 0.01 -0.05 0.04 0.05 -0.01 -0.06 35 1 0.02 -0.02 -0.04 0.07 -0.04 0.01 0.03 -0.03 -0.10 36 1 0.09 0.02 0.16 0.45 -0.11 -0.12 0.67 -0.02 0.22 37 1 0.11 -0.05 -0.09 0.12 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 0.04 0.00 0.01 40 1 -0.06 0.02 0.21 0.02 -0.00 -0.03 0.02 0.00 0.01 41 1 -0.05 0.29 0.20 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 -- 376.3850 394.1136 400.4594 Red. masses -- 7.7633 3.0521 2.9559 Frc consts -- 0.6480 0.2793 0.2793 IR Inten -- 2.6431 27.4553 3.2487 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 -0.00 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 0.20 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 0.07 -0.10 0.11 0.23 -0.00 -0.11 -0.18 6 7 0.01 0.00 0.01 -0.00 0.02 -0.05 -0.01 0.02 -0.02 7 7 -0.02 0.00 0.00 0.01 -0.05 0.07 0.01 -0.03 0.06 8 7 -0.03 0.00 -0.00 0.03 -0.09 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 0.00 0.00 0.01 -0.02 0.03 0.02 -0.02 0.03 0.03 12 6 -0.02 0.00 0.01 0.03 -0.07 -0.05 0.03 -0.04 -0.02 13 6 0.03 -0.01 0.01 -0.06 0.16 -0.05 -0.09 0.11 -0.05 14 6 0.02 0.02 0.00 -0.02 0.03 0.00 -0.03 -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 0.06 -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 -0.08 -0.24 0.04 -0.08 0.02 0.02 0.04 -0.02 20 6 0.28 0.01 -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 0.01 36 1 0.05 0.01 0.02 -0.01 0.02 0.03 0.29 -0.05 0.01 37 1 0.03 0.00 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 -0.00 -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 0.06 -0.02 0.03 -0.32 0.27 -0.40 -0.41 0.23 -0.35 43 1 0.02 -0.04 -0.02 0.09 0.53 0.15 0.10 0.49 0.12 28 29 30 A A A Frequencies -- 405.6575 444.7583 450.1484 Red. masses -- 2.9322 8.7435 6.1120 Frc consts -- 0.2843 1.0190 0.7297 IR Inten -- 0.0050 282.9306 62.6361 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 -0.01 0.06 -0.07 2 9 -0.00 0.01 -0.00 -0.17 -0.20 -0.14 0.08 0.09 0.07 3 9 -0.00 0.00 -0.00 0.22 0.10 0.14 -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 -0.04 -0.47 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 0.12 0.01 -0.10 0.18 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 0.00 0.06 -0.04 -0.02 0.04 15 6 0.00 0.00 0.00 -0.09 0.08 0.06 -0.01 -0.05 0.05 16 6 0.00 -0.01 0.01 -0.03 0.16 -0.13 0.07 -0.06 0.01 17 6 0.00 -0.01 0.00 -0.12 -0.02 -0.24 0.05 0.03 0.11 18 6 0.01 -0.01 0.00 -0.03 0.01 -0.08 -0.03 0.01 0.06 19 6 -0.00 -0.00 0.00 0.01 -0.20 0.08 0.06 0.07 -0.10 20 6 -0.00 0.00 0.00 0.07 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 0.09 22 6 0.01 -0.00 0.00 -0.01 0.01 0.09 0.02 0.01 0.14 23 6 -0.01 -0.00 -0.00 0.03 -0.12 0.01 0.08 -0.15 0.01 24 6 -0.00 -0.00 0.00 -0.02 -0.12 0.07 -0.06 -0.14 0.10 25 6 0.01 0.00 0.00 -0.04 0.10 -0.02 -0.15 0.11 -0.02 26 6 -0.20 -0.01 -0.05 0.01 0.09 -0.06 0.01 0.10 -0.05 27 6 0.20 0.02 0.05 0.03 0.00 -0.04 0.09 0.00 -0.02 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 0.13 0.00 -0.02 0.16 0.01 31 6 -0.00 -0.00 -0.00 -0.03 -0.10 -0.00 -0.12 -0.13 -0.05 32 1 0.00 -0.01 -0.01 -0.02 -0.03 -0.04 -0.02 -0.01 -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 0.05 0.15 -0.04 0.07 -0.05 -0.12 35 1 0.01 -0.02 -0.00 0.05 0.26 0.02 -0.11 -0.09 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 0.08 -0.19 -0.09 0.16 -0.24 -0.11 38 1 -0.46 -0.04 -0.12 0.06 0.10 -0.14 0.11 0.12 -0.14 39 1 0.42 0.03 0.10 0.07 -0.03 -0.06 0.21 -0.01 -0.02 40 1 -0.45 -0.04 -0.11 0.03 0.05 0.13 0.16 0.08 0.20 41 1 0.42 0.04 0.11 0.00 0.16 0.03 0.05 0.20 0.05 42 1 0.04 -0.02 0.03 0.10 -0.10 0.15 -0.02 -0.01 0.04 43 1 -0.01 -0.05 -0.01 -0.13 -0.20 -0.03 -0.01 -0.02 0.00 31 32 33 A A A Frequencies -- 461.1200 483.9161 491.8742 Red. masses -- 5.5493 5.2408 1.1905 Frc consts -- 0.6952 0.7231 0.1697 IR Inten -- 0.6432 13.4289 27.1919 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 -0.01 4 8 -0.00 -0.03 -0.03 -0.06 0.02 -0.03 0.03 -0.02 -0.01 5 1 -0.01 -0.03 0.09 -0.10 0.12 0.21 -0.01 -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 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.01 -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 -0.03 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 0.05 0.05 0.00 -0.01 -0.01 -0.00 14 6 0.01 -0.03 0.05 0.05 -0.01 -0.00 0.00 -0.01 0.01 15 6 -0.03 -0.01 0.05 0.24 -0.05 -0.21 -0.01 0.01 -0.00 16 6 0.04 0.02 -0.04 -0.16 0.01 0.11 0.02 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 -0.00 0.01 -0.03 20 6 -0.03 -0.02 -0.02 0.18 -0.07 -0.14 -0.01 0.01 -0.02 21 6 0.07 -0.03 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 0.07 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 -0.07 -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 -0.01 0.00 0.01 29 6 -0.18 0.02 -0.02 -0.02 0.03 0.02 0.01 -0.00 0.00 30 6 0.01 0.08 0.01 -0.00 0.06 0.01 -0.00 -0.00 -0.01 31 6 0.28 -0.04 0.07 0.03 -0.05 -0.00 -0.02 -0.00 0.01 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 -0.46 0.01 0.28 -0.01 0.01 0.10 35 1 -0.11 0.03 0.07 0.23 0.06 -0.24 -0.09 0.01 0.05 36 1 0.18 -0.03 0.07 -0.06 0.02 -0.02 -0.01 0.01 -0.04 37 1 -0.21 -0.12 -0.13 0.01 -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 -0.00 -0.03 -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 -- 536.3164 543.6570 558.4100 Red. masses -- 6.1734 7.2799 6.3086 Frc consts -- 1.0462 1.2677 1.1590 IR Inten -- 666.6872 50.0472 2.3849 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 0.09 -0.04 0.09 0.03 -0.02 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 0.07 0.05 -0.10 -0.40 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 0.01 -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 -0.02 -0.02 -0.13 0.06 -0.05 15 6 -0.00 0.17 -0.11 0.01 0.07 -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 0.02 -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 -0.02 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 -0.12 -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 -0.21 0.11 0.01 0.02 27 6 -0.03 -0.02 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 0.05 0.03 -0.11 -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 -0.09 -0.04 -0.01 0.26 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 0.13 -0.08 0.30 0.04 -0.03 0.09 -0.10 -0.04 0.00 35 1 0.02 -0.39 -0.12 0.02 -0.17 -0.06 0.04 0.03 0.06 36 1 0.27 -0.07 0.00 0.15 -0.03 0.02 -0.24 0.09 -0.03 37 1 0.08 -0.01 -0.04 0.01 -0.16 0.01 0.25 0.02 0.09 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 0.05 0.11 0.06 -0.07 -0.29 0.04 -0.01 0.01 41 1 -0.01 0.04 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 -0.18 -0.01 37 38 39 A A A Frequencies -- 568.1124 570.0773 580.7341 Red. masses -- 3.7624 6.6807 3.6368 Frc consts -- 0.7155 1.2792 0.7227 IR Inten -- 44.3477 2.8156 51.3753 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 -0.03 -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 -0.21 -0.04 0.05 0.05 -0.05 0.09 -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 0.01 -0.04 0.02 0.11 0.01 0.01 10 7 0.03 -0.02 0.03 -0.02 -0.13 0.07 -0.07 -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 0.06 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 -0.03 0.04 0.05 17 6 0.21 0.01 -0.18 -0.07 -0.01 0.06 0.12 -0.01 -0.12 18 6 -0.01 0.01 0.06 -0.01 -0.01 -0.04 -0.05 -0.01 -0.00 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 -0.05 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 -0.15 -0.02 -0.04 23 6 -0.03 0.02 -0.01 0.01 -0.05 0.01 0.00 0.01 0.00 24 6 0.03 0.01 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 0.02 -0.02 0.01 0.11 -0.04 0.03 -0.01 0.02 27 6 0.02 -0.04 0.02 -0.01 -0.19 0.09 -0.01 0.01 -0.00 28 6 0.06 -0.03 0.03 -0.04 -0.16 0.05 -0.20 -0.01 -0.05 29 6 0.02 -0.06 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 -0.06 0.04 0.49 -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 0.01 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 -0.05 -0.15 0.04 0.14 35 1 -0.31 -0.00 0.38 0.09 -0.02 -0.16 -0.26 -0.04 0.20 36 1 0.28 0.04 0.14 -0.10 -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 0.39 0.02 0.11 39 1 -0.04 -0.08 -0.03 0.08 -0.34 -0.02 0.33 0.05 0.09 40 1 -0.06 -0.07 0.02 0.01 -0.26 0.21 0.30 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 -- 593.7508 601.6816 636.3062 Red. masses -- 3.9007 7.6438 8.5858 Frc consts -- 0.8102 1.6304 2.0482 IR Inten -- 66.3440 54.4601 948.1974 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.05 -0.01 -0.02 0.11 0.08 0.01 -0.14 -0.06 2 9 -0.05 0.01 -0.00 -0.02 -0.12 -0.01 -0.10 -0.17 -0.11 3 9 0.01 -0.04 0.03 -0.05 0.09 -0.07 -0.05 0.04 -0.07 4 8 -0.06 -0.04 0.02 -0.02 0.04 0.06 -0.03 -0.04 -0.06 5 1 -0.09 0.15 -0.22 -0.03 0.12 0.12 -0.08 0.08 0.23 6 7 0.02 0.01 0.02 0.02 0.02 0.06 0.04 -0.01 -0.03 7 7 -0.04 0.00 0.00 -0.06 0.01 0.04 -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 -0.03 -0.05 0.03 -0.18 -0.05 -0.05 0.17 0.15 10 7 0.03 0.00 -0.00 0.01 -0.02 -0.06 -0.02 0.01 0.07 11 6 0.01 0.01 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 0.07 -0.01 -0.09 0.15 0.03 0.11 14 6 0.11 -0.05 0.01 0.06 0.03 -0.20 0.06 -0.05 0.12 15 6 -0.01 0.04 0.09 -0.09 -0.09 -0.10 -0.01 -0.06 -0.01 16 6 -0.03 0.06 0.08 -0.12 -0.13 -0.09 -0.06 -0.08 -0.06 17 6 0.17 -0.02 -0.16 0.03 -0.01 -0.09 -0.02 -0.04 -0.09 18 6 -0.07 -0.02 -0.00 0.14 0.06 0.21 0.14 0.06 0.19 19 6 -0.02 0.01 -0.07 0.19 0.19 0.07 0.11 0.36 0.09 20 6 -0.02 0.05 -0.02 -0.08 -0.04 0.11 -0.03 -0.00 -0.03 21 6 -0.06 -0.06 -0.05 0.08 0.06 -0.20 -0.07 -0.03 0.15 22 6 0.24 -0.04 0.06 -0.01 0.00 -0.16 -0.01 0.08 0.19 23 6 0.03 -0.01 0.02 -0.02 -0.14 0.06 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 0.01 0.02 -0.02 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 0.01 -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 -0.07 -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 -0.14 0.00 0.04 -0.13 -0.01 -0.08 34 1 -0.19 0.06 0.21 -0.21 -0.13 -0.08 -0.14 -0.09 0.01 35 1 -0.35 -0.09 0.25 0.05 0.14 0.37 0.16 0.11 0.20 36 1 -0.39 -0.05 -0.15 0.21 0.06 -0.15 -0.14 -0.01 0.04 37 1 0.06 -0.02 -0.00 0.02 -0.23 -0.05 -0.01 0.15 0.00 38 1 -0.16 -0.01 -0.03 0.00 0.06 0.03 0.03 -0.07 -0.10 39 1 -0.18 -0.01 -0.03 -0.01 0.00 0.09 0.04 -0.03 -0.14 40 1 -0.16 -0.01 -0.03 -0.01 -0.00 0.09 0.01 0.01 -0.06 41 1 -0.15 -0.01 -0.03 0.01 0.07 0.02 -0.00 -0.03 0.01 42 1 0.02 0.06 -0.09 0.13 -0.02 -0.05 0.02 0.08 0.00 43 1 0.24 0.14 0.01 -0.02 -0.06 -0.06 0.30 0.15 0.08 43 44 45 A A A Frequencies -- 657.5623 667.9557 670.3447 Red. masses -- 7.5124 4.6836 4.8146 Frc consts -- 1.9138 1.2312 1.2747 IR Inten -- 1.5902 134.4970 34.6574 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 0.01 -0.00 -0.09 0.02 -0.01 -0.11 0.02 2 9 0.01 0.00 0.01 0.03 0.04 0.04 0.00 0.01 0.00 3 9 -0.01 0.00 -0.01 0.04 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 -0.06 -0.02 5 1 0.01 0.02 0.06 0.03 -0.12 -0.11 -0.02 0.01 -0.20 6 7 -0.01 0.00 -0.00 0.14 -0.00 0.01 -0.10 0.01 0.03 7 7 0.01 -0.00 0.01 -0.16 -0.01 -0.05 0.09 0.02 0.06 8 7 -0.02 -0.00 -0.00 0.26 0.01 0.07 -0.16 -0.01 -0.06 9 7 0.04 -0.08 -0.03 0.01 0.02 0.07 -0.12 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 -0.19 -0.00 -0.05 0.12 0.00 0.07 13 6 -0.01 0.00 -0.01 -0.03 -0.00 0.03 0.01 -0.04 -0.10 14 6 -0.01 0.03 -0.01 -0.04 -0.02 -0.07 0.06 -0.05 -0.04 15 6 -0.01 -0.00 -0.00 0.02 0.01 -0.04 0.08 0.00 -0.05 16 6 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.03 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 0.05 -0.09 0.03 0.07 21 6 0.00 -0.08 0.00 0.02 0.15 -0.06 0.03 0.19 -0.08 22 6 -0.01 -0.12 -0.03 -0.03 0.18 -0.01 0.04 0.22 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 0.01 0.15 -0.05 0.06 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 -0.04 -0.03 -0.03 -0.06 27 6 0.06 0.04 -0.29 0.01 0.00 -0.05 0.04 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 0.01 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 -0.02 0.00 0.05 -0.01 32 1 -0.00 0.00 0.00 -0.04 -0.01 -0.03 0.04 0.00 0.04 33 1 0.06 -0.00 0.01 -0.69 -0.02 -0.17 0.42 0.03 0.17 34 1 0.01 -0.00 -0.02 -0.03 0.01 0.04 -0.08 0.02 0.07 35 1 0.02 0.02 -0.01 -0.08 -0.06 -0.03 -0.09 -0.05 0.03 36 1 -0.02 -0.10 0.12 0.21 0.17 -0.17 -0.01 0.22 -0.31 37 1 0.08 -0.10 -0.06 0.06 -0.05 0.04 -0.37 -0.06 -0.07 38 1 0.03 -0.29 -0.09 -0.00 -0.03 -0.04 0.07 -0.02 -0.04 39 1 0.02 0.09 -0.25 -0.03 -0.01 -0.07 0.17 0.01 -0.03 40 1 -0.09 0.24 0.15 -0.05 0.03 0.02 0.13 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 -0.09 0.01 0.06 -0.06 -0.01 -0.16 43 1 -0.06 -0.05 -0.02 -0.09 0.04 0.13 0.12 0.03 -0.13 46 47 48 A A A Frequencies -- 675.3282 697.4773 698.7696 Red. masses -- 3.6726 3.8262 5.1924 Frc consts -- 0.9868 1.0967 1.4938 IR Inten -- 11.3040 54.7897 11.5926 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 -0.03 0.03 2 9 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.03 -0.02 -0.03 3 9 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.02 4 8 0.00 0.01 0.01 0.00 0.02 0.00 -0.01 -0.05 -0.02 5 1 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.04 0.05 0.02 6 7 0.05 -0.00 0.00 0.23 0.01 0.05 0.11 0.02 0.07 7 7 -0.05 -0.00 -0.02 0.22 0.01 0.04 0.11 0.02 0.05 8 7 0.09 0.00 0.02 -0.08 -0.00 -0.02 -0.06 -0.01 -0.04 9 7 -0.18 -0.03 -0.07 -0.02 0.01 -0.01 0.05 -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 -0.24 -0.01 -0.06 -0.14 0.01 0.00 12 6 -0.07 -0.00 -0.02 -0.09 0.00 -0.02 -0.05 -0.01 0.02 13 6 -0.02 0.00 0.00 -0.03 -0.01 0.01 0.08 -0.02 -0.08 14 6 -0.02 0.01 -0.00 -0.01 0.01 0.01 0.07 -0.04 -0.00 15 6 -0.07 0.00 0.06 0.09 -0.00 -0.10 -0.20 0.01 0.25 16 6 0.02 -0.01 -0.02 -0.03 -0.00 0.02 0.07 0.02 -0.03 17 6 -0.03 -0.00 0.02 0.03 0.00 -0.02 -0.08 -0.01 0.05 18 6 0.03 0.00 -0.01 -0.02 -0.00 0.03 0.06 0.02 -0.06 19 6 -0.03 0.02 0.04 0.04 -0.02 -0.03 -0.09 0.05 0.08 20 6 0.08 -0.01 -0.07 -0.09 0.01 0.09 0.20 -0.03 -0.20 21 6 0.04 -0.04 0.03 0.00 -0.04 0.03 -0.01 0.11 -0.08 22 6 0.09 -0.06 0.01 0.00 -0.04 0.02 -0.02 0.11 -0.05 23 6 -0.04 0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.05 0.01 24 6 0.30 0.01 0.07 0.02 0.01 0.01 -0.06 -0.04 -0.02 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 -0.01 -0.00 -0.00 0.03 0.01 0.01 27 6 0.06 0.01 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.00 28 6 -0.09 -0.01 -0.02 -0.01 -0.00 -0.00 0.02 0.00 0.01 29 6 0.05 0.01 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.02 30 6 -0.08 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.00 0.03 31 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 32 1 -0.04 -0.00 -0.01 -0.76 -0.03 -0.17 -0.40 -0.02 -0.06 33 1 -0.24 -0.01 -0.06 -0.29 -0.00 -0.06 -0.14 0.01 0.04 34 1 0.10 -0.01 -0.08 -0.19 -0.00 0.12 0.45 0.02 -0.28 35 1 0.05 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.01 0.01 36 1 -0.18 -0.04 0.03 0.01 -0.05 0.09 -0.07 0.13 -0.24 37 1 -0.63 -0.00 -0.18 -0.03 0.02 -0.01 0.11 -0.06 0.03 38 1 0.10 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 39 1 0.31 0.03 0.08 0.02 -0.00 0.01 -0.08 -0.00 -0.02 40 1 0.29 0.03 0.08 0.03 -0.00 -0.00 -0.08 0.00 0.01 41 1 0.07 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.03 42 1 -0.00 -0.01 0.05 -0.02 -0.01 -0.01 0.06 -0.01 -0.13 43 1 -0.08 -0.02 0.03 -0.03 -0.01 0.00 0.14 0.02 -0.09 49 50 51 A A A Frequencies -- 744.3431 749.1045 775.5060 Red. masses -- 2.9752 6.2872 6.4870 Frc consts -- 0.9712 2.0787 2.2986 IR Inten -- 11.2955 114.9228 19.5709 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 0.00 0.00 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 0.01 -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 0.00 0.02 -0.11 -0.15 0.01 0.01 0.03 10 7 0.02 0.00 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 -0.10 -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 -0.03 -0.09 0.03 0.31 -0.13 -0.08 -0.22 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 -0.01 0.13 0.01 0.06 0.20 0.11 0.08 16 6 -0.01 -0.01 -0.01 0.06 0.10 0.07 0.12 0.29 0.15 17 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.01 18 6 -0.00 -0.00 -0.00 0.03 0.01 0.04 0.10 -0.02 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 -0.02 -0.00 22 6 -0.03 -0.01 0.01 0.05 0.01 -0.13 -0.02 -0.01 0.01 23 6 0.08 0.01 0.02 0.01 -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 -0.02 -0.05 -0.03 -0.03 -0.06 -0.00 0.01 0.03 26 6 0.09 -0.00 0.02 0.00 0.06 0.04 0.00 -0.04 -0.01 27 6 -0.12 -0.02 -0.03 -0.04 0.05 0.04 0.01 -0.03 -0.01 28 6 0.23 0.02 0.05 0.04 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 0.01 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 0.01 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 -0.06 -0.02 0.00 0.16 0.23 0.02 -0.19 -0.02 0.02 37 1 -0.62 0.01 -0.15 -0.15 -0.06 -0.05 0.01 0.01 -0.00 38 1 0.40 0.03 0.08 0.05 0.05 0.14 -0.01 -0.03 -0.05 39 1 -0.22 -0.02 -0.05 -0.05 0.05 0.03 -0.00 -0.02 0.00 40 1 -0.25 -0.02 -0.07 -0.05 -0.01 0.03 -0.00 0.02 -0.01 41 1 0.35 0.03 0.07 0.05 0.02 0.14 -0.01 -0.01 -0.06 42 1 0.01 -0.01 -0.02 -0.28 0.09 0.26 -0.11 -0.09 -0.18 43 1 -0.02 -0.02 -0.03 0.05 0.16 0.32 -0.18 -0.06 -0.18 52 53 54 A A A Frequencies -- 790.3050 801.2505 818.0730 Red. masses -- 6.8430 1.7091 3.0812 Frc consts -- 2.5182 0.6465 1.2149 IR Inten -- 15.9181 68.7553 154.8859 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.03 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 -0.00 -0.00 0.04 0.03 0.03 4 8 0.00 0.04 0.02 -0.00 0.00 0.01 -0.00 -0.05 -0.06 5 1 0.01 0.04 -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 -0.00 -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 0.01 -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 -0.00 -0.00 0.01 0.01 0.05 -0.06 -0.05 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 0.01 0.17 0.15 22 6 -0.02 0.04 0.10 0.04 0.01 0.01 -0.02 -0.08 -0.04 23 6 -0.01 -0.10 -0.05 -0.17 -0.00 -0.04 -0.03 0.05 -0.00 24 6 0.06 -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 0.23 -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 -0.00 -0.20 0.02 0.07 34 1 -0.06 0.01 0.07 0.05 0.01 -0.02 -0.49 -0.06 0.22 35 1 0.06 0.01 -0.03 -0.01 0.00 0.03 0.10 -0.03 -0.23 36 1 -0.10 -0.12 0.03 0.11 -0.01 -0.00 -0.42 0.17 0.17 37 1 0.07 -0.02 0.08 0.87 0.00 0.23 0.22 0.05 0.06 38 1 -0.09 0.27 0.28 0.20 0.01 0.04 0.01 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 0.09 0.01 0.03 0.03 -0.01 -0.01 41 1 -0.08 0.06 0.42 0.24 0.02 0.05 0.04 -0.01 0.02 42 1 0.07 -0.03 -0.07 0.01 0.01 0.01 -0.10 -0.06 -0.23 43 1 -0.04 -0.05 -0.10 -0.00 -0.00 0.01 0.12 0.04 -0.16 55 56 57 A A A Frequencies -- 844.7617 849.0796 858.6038 Red. masses -- 1.5828 1.3575 1.5911 Frc consts -- 0.6655 0.5766 0.6911 IR Inten -- 38.8443 10.3759 176.7116 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 -0.00 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 0.03 -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 0.13 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 0.04 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 0.03 24 6 -0.00 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 0.01 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 0.01 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 -0.02 0.00 0.01 -0.20 -0.01 0.12 35 1 -0.16 0.02 0.16 -0.01 -0.00 0.02 -0.61 -0.02 0.69 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 0.05 38 1 0.00 0.01 0.01 0.64 0.06 0.16 -0.03 0.01 -0.00 39 1 0.01 0.01 -0.01 0.61 0.05 0.15 -0.02 -0.00 -0.03 40 1 0.00 -0.02 -0.02 -0.25 -0.02 -0.07 0.02 -0.01 -0.01 41 1 -0.00 -0.01 0.01 -0.25 -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 -0.03 43 1 0.02 0.02 -0.03 0.01 0.00 -0.00 0.03 0.02 -0.00 58 59 60 A A A Frequencies -- 867.1447 872.6871 879.0746 Red. masses -- 1.4768 1.6099 3.0588 Frc consts -- 0.6543 0.7224 1.3927 IR Inten -- 12.9467 35.1195 380.1575 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 0.01 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 -0.04 -0.03 -0.03 4 8 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.12 -0.01 5 1 0.00 -0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.26 0.01 6 7 0.04 0.00 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 0.06 -0.03 14 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.10 0.04 0.03 15 6 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.08 0.09 -0.08 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.05 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 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 0.02 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 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 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.04 0.00 -0.01 0.01 0.03 -0.01 27 6 0.00 0.01 -0.00 -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 -0.01 -0.00 -0.00 -0.05 -0.02 0.01 34 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.07 0.05 0.02 35 1 -0.03 -0.00 0.04 0.03 0.00 -0.02 0.28 0.00 -0.15 36 1 -0.05 0.02 0.03 0.03 0.00 0.01 0.61 0.06 0.24 37 1 0.00 0.02 0.02 -0.12 0.01 -0.01 -0.13 0.12 0.14 38 1 -0.00 0.00 0.00 0.12 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 -0.01 0.72 0.05 0.18 -0.06 -0.05 -0.07 41 1 0.01 -0.00 0.01 0.57 0.04 0.14 -0.06 -0.05 -0.00 42 1 -0.01 -0.00 -0.03 0.02 0.00 -0.00 0.32 0.03 -0.08 43 1 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.14 -0.02 -0.09 61 62 63 A A A Frequencies -- 901.2509 904.0893 910.5828 Red. masses -- 2.1080 1.4142 4.5916 Frc consts -- 1.0088 0.6811 2.2431 IR Inten -- 236.0621 7.6627 13.4374 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.04 0.00 -0.00 -0.00 0.03 -0.01 -0.10 2 9 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.03 3 9 0.02 0.02 0.02 -0.00 -0.00 -0.00 0.02 0.02 0.02 4 8 0.01 0.07 -0.00 -0.00 -0.01 0.00 0.03 0.13 0.02 5 1 0.04 -0.05 0.02 -0.01 0.01 -0.00 0.02 0.19 0.00 6 7 0.00 0.01 0.03 0.04 -0.00 0.00 0.00 -0.01 -0.01 7 7 0.00 0.03 -0.01 0.03 -0.00 0.01 0.00 0.02 -0.01 8 7 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.02 9 7 -0.02 0.03 -0.02 0.00 -0.00 0.00 -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 -0.03 0.01 0.00 -0.17 -0.01 -0.04 -0.01 -0.01 -0.01 12 6 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.02 -0.01 13 6 0.01 -0.05 -0.05 0.00 0.01 0.01 -0.11 -0.08 0.04 14 6 -0.03 -0.02 0.07 0.00 0.00 -0.01 0.09 -0.06 -0.04 15 6 0.05 -0.05 0.04 -0.01 0.01 -0.01 0.04 -0.06 0.09 16 6 0.02 -0.03 0.03 -0.00 0.00 -0.00 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 -0.04 0.04 -0.03 0.01 -0.00 0.00 -0.07 0.06 -0.01 19 6 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.01 0.06 -0.02 20 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.02 21 6 -0.17 -0.02 -0.03 0.02 0.00 0.00 -0.04 -0.02 -0.13 22 6 0.06 -0.00 0.02 -0.01 0.00 -0.00 0.02 0.01 -0.01 23 6 0.03 -0.03 -0.08 -0.00 0.00 0.01 -0.05 0.12 0.21 24 6 0.02 -0.01 -0.05 -0.00 0.00 0.00 -0.05 0.04 0.18 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 0.00 -0.00 0.00 0.07 -0.04 27 6 -0.00 -0.03 0.03 0.00 0.00 -0.00 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 -0.00 -0.00 0.02 -0.14 -0.02 30 6 -0.00 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.09 0.02 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 32 1 0.18 -0.02 0.03 0.94 0.04 0.21 0.04 -0.02 -0.01 33 1 0.01 0.00 0.04 -0.12 -0.00 -0.03 -0.02 0.02 -0.01 34 1 0.04 -0.03 -0.02 -0.00 0.00 0.00 -0.10 -0.04 0.07 35 1 -0.03 0.02 -0.05 -0.00 -0.00 0.01 0.11 0.03 -0.24 36 1 0.86 -0.06 0.17 -0.10 0.01 -0.02 0.38 -0.01 -0.22 37 1 -0.08 -0.07 -0.17 0.01 0.01 0.02 -0.13 0.21 0.33 38 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.07 0.01 39 1 -0.02 -0.00 0.05 0.00 0.00 -0.00 0.01 0.01 -0.19 40 1 -0.01 0.04 0.04 0.00 -0.00 -0.00 0.04 -0.13 -0.12 41 1 -0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.10 0.02 42 1 -0.06 -0.03 -0.14 0.02 0.01 0.03 -0.33 -0.03 -0.00 43 1 0.09 0.03 -0.05 -0.02 -0.01 -0.00 -0.02 0.08 0.11 64 65 66 A A A Frequencies -- 935.4666 949.3831 977.6279 Red. masses -- 3.5799 3.9598 6.8747 Frc consts -- 1.8458 2.1028 3.8712 IR Inten -- 653.6806 83.6374 11.5204 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 -0.02 -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 -0.11 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 0.15 -0.05 -0.00 -0.03 0.06 14 6 -0.04 0.07 -0.11 -0.02 0.04 0.00 -0.01 -0.01 -0.00 15 6 0.10 -0.09 0.08 0.07 -0.06 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 -0.02 -0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 23 6 0.04 0.12 -0.16 -0.07 -0.17 0.27 -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 0.05 -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 -0.07 -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 0.01 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 -0.07 0.07 -0.00 0.00 -0.00 35 1 -0.17 0.01 0.03 -0.06 0.08 -0.04 -0.00 -0.01 0.00 36 1 0.07 0.01 0.06 0.05 0.00 0.06 -0.06 -0.00 -0.06 37 1 0.07 0.00 -0.34 -0.15 0.02 0.56 0.01 0.00 -0.00 38 1 0.01 0.04 -0.04 0.00 -0.05 0.08 -0.01 0.00 -0.00 39 1 0.04 0.02 -0.07 -0.08 -0.02 0.06 0.02 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 0.36 0.02 0.22 -0.02 -0.01 -0.02 43 1 -0.37 -0.30 -0.16 -0.29 -0.24 -0.16 -0.02 0.02 0.12 67 68 69 A A A Frequencies -- 981.0444 1002.6521 1005.3429 Red. masses -- 1.3381 1.3351 3.0337 Frc consts -- 0.7588 0.7908 1.8066 IR Inten -- 1.3760 0.5000 232.0693 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 0.22 -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 -0.06 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 0.01 -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 0.22 0.01 -0.10 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 -0.00 -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 -0.01 -0.01 -0.01 -0.29 -0.26 -0.29 70 71 72 A A A Frequencies -- 1031.7061 1036.1620 1045.1359 Red. masses -- 3.7095 2.9093 3.0980 Frc consts -- 2.3263 1.8403 1.9938 IR Inten -- 1032.9423 6.8927 94.3647 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 0.00 3 9 0.05 0.04 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 0.15 0.00 5 1 -0.02 0.05 0.16 -0.00 0.02 0.03 0.10 -0.36 -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 0.08 0.09 -0.05 14 6 0.01 0.02 -0.11 0.01 0.01 -0.04 -0.19 -0.15 0.20 15 6 0.07 -0.16 0.09 0.01 -0.03 0.02 0.03 -0.04 -0.02 16 6 -0.07 0.25 -0.08 -0.01 0.03 -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 0.05 -0.22 0.05 0.00 -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 -0.05 -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 -0.01 -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 0.00 -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 -0.58 -0.06 -0.01 -0.08 -0.02 -0.10 -0.16 0.06 36 1 0.10 0.02 0.23 0.02 0.00 0.05 -0.16 -0.01 -0.65 37 1 -0.04 -0.03 0.09 -0.01 0.06 0.04 -0.01 0.08 0.09 38 1 -0.02 -0.05 0.09 0.06 0.25 -0.37 -0.01 0.00 0.01 39 1 -0.01 0.08 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 0.09 0.03 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 -- 1052.9999 1100.5069 1149.0835 Red. masses -- 4.3314 2.1376 1.3464 Frc consts -- 2.8296 1.5253 1.0475 IR Inten -- 53.0340 31.4637 14.3727 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 0.04 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 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.01 -0.02 -0.01 -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 0.04 -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 -0.09 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 -0.06 0.05 0.24 -0.12 -0.04 0.50 41 1 0.00 -0.00 -0.00 -0.01 0.14 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 -- 1177.4023 1180.2780 1191.6866 Red. masses -- 1.7112 1.8978 1.9172 Frc consts -- 1.3976 1.5577 1.6042 IR Inten -- 89.0212 25.5701 223.8999 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 0.12 -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 -0.00 -0.01 -0.00 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 -0.03 -0.03 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 0.03 -0.01 0.03 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 -0.00 -0.00 -0.01 -0.13 -0.10 -0.12 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 -0.02 0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 -0.03 0.05 -0.05 0.65 0.13 0.01 -0.03 -0.02 33 1 0.06 -0.27 -0.32 -0.12 0.19 0.61 -0.01 0.05 0.03 34 1 0.16 -0.01 0.25 0.03 -0.00 0.05 0.37 0.03 0.53 35 1 0.04 0.12 0.03 0.02 0.04 0.01 0.23 0.54 0.25 36 1 -0.02 0.04 0.26 -0.01 0.01 0.05 0.05 0.02 -0.21 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 -0.11 43 1 0.27 -0.08 -0.30 0.02 0.00 0.02 -0.08 -0.01 0.06 79 80 81 A A A Frequencies -- 1209.4959 1215.2303 1240.5898 Red. masses -- 1.2164 1.4489 3.2931 Frc consts -- 1.0484 1.2607 2.9862 IR Inten -- 5.0156 4.2933 69.3675 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 0.00 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 -0.01 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 -0.04 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 -0.01 -0.01 18 6 -0.00 -0.00 0.00 -0.04 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 0.06 0.01 0.01 0.01 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 0.01 -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 -0.18 -0.09 33 1 -0.00 0.00 0.00 -0.01 0.05 0.05 -0.04 0.11 0.17 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 -0.55 -0.24 0.03 0.08 0.02 36 1 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.03 0.03 -0.09 37 1 -0.01 0.05 0.06 0.01 -0.02 -0.03 0.08 -0.21 -0.29 38 1 0.08 0.08 -0.40 -0.00 -0.00 0.01 0.12 -0.05 -0.47 39 1 -0.14 0.50 0.39 0.00 -0.01 -0.00 -0.02 -0.00 0.10 40 1 -0.11 -0.11 0.49 -0.00 0.00 0.00 -0.01 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 0.08 -0.01 -0.06 0.05 0.01 -0.00 43 1 -0.00 -0.00 0.00 -0.03 0.01 0.04 -0.07 -0.01 0.05 82 83 84 A A A Frequencies -- 1244.0082 1251.3097 1257.9135 Red. masses -- 1.5797 1.8638 4.0793 Frc consts -- 1.4404 1.7194 3.8031 IR Inten -- 12.5881 68.5964 153.3170 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 -0.08 -0.09 3 9 0.01 0.01 0.00 0.00 0.00 -0.00 0.05 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 0.11 0.00 6 7 -0.01 -0.08 0.06 0.00 0.03 -0.02 0.00 0.05 -0.02 7 7 0.02 -0.01 -0.08 -0.01 -0.01 0.03 -0.01 -0.03 0.05 8 7 -0.01 0.05 0.06 0.01 0.01 -0.04 0.02 0.04 -0.07 9 7 0.00 -0.01 -0.00 0.00 -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 0.03 -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 0.02 -0.00 -0.02 0.03 14 6 -0.00 0.07 0.03 0.00 0.03 0.03 0.02 0.09 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 0.01 -0.01 -0.01 -0.02 0.15 0.18 0.17 18 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.09 0.04 0.09 19 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.14 0.03 20 6 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.16 -0.08 -0.15 21 6 0.00 -0.03 -0.01 -0.00 -0.04 -0.00 0.00 -0.01 -0.00 22 6 0.00 0.03 -0.00 0.01 0.08 -0.04 -0.01 -0.03 0.02 23 6 0.00 -0.01 -0.01 0.03 -0.08 -0.09 -0.00 -0.00 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 0.15 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 -0.02 -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 -0.24 -0.09 33 1 0.11 -0.33 -0.55 -0.03 0.08 0.16 -0.03 0.08 0.19 34 1 0.01 0.01 0.01 0.04 -0.00 0.05 -0.09 0.07 -0.13 35 1 -0.04 -0.10 -0.03 -0.01 0.02 0.01 -0.13 -0.54 -0.12 36 1 -0.00 -0.03 -0.02 -0.07 -0.08 0.29 0.07 0.03 -0.27 37 1 -0.02 0.05 0.08 -0.14 0.38 0.54 -0.00 -0.01 0.00 38 1 0.03 -0.00 -0.14 0.05 0.03 -0.28 0.00 -0.00 -0.01 39 1 0.00 -0.00 0.00 0.02 -0.03 -0.07 -0.01 0.01 0.02 40 1 0.02 0.01 -0.07 0.08 0.00 -0.30 -0.01 0.00 0.02 41 1 0.03 -0.11 -0.10 0.06 -0.23 -0.18 0.01 -0.02 -0.02 42 1 -0.05 -0.02 -0.07 -0.08 0.01 0.08 -0.30 0.03 0.20 43 1 0.07 0.03 -0.03 0.08 -0.00 -0.06 0.18 -0.01 -0.11 85 86 87 A A A Frequencies -- 1277.4611 1292.6161 1306.8554 Red. masses -- 3.6489 3.1885 1.6491 Frc consts -- 3.5084 3.1389 1.6594 IR Inten -- 125.2810 200.4552 62.3573 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 2 9 0.02 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 0.06 -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 -0.02 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 0.01 -0.03 0.03 14 6 -0.02 0.20 0.04 0.05 0.22 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 -0.04 -0.01 -0.04 0.00 -0.01 0.01 17 6 -0.04 -0.04 -0.05 -0.05 -0.07 -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 0.03 -0.03 0.03 0.04 -0.05 0.04 0.04 0.02 0.04 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 -0.11 0.06 0.01 0.02 -0.02 25 6 0.02 0.04 -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 -0.00 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 -0.07 -0.01 -0.01 0.02 0.05 33 1 0.00 -0.02 0.05 0.01 -0.01 0.04 0.00 -0.03 -0.00 34 1 0.04 -0.01 0.05 0.02 -0.01 0.01 -0.05 -0.01 -0.06 35 1 -0.02 0.02 -0.00 -0.05 -0.08 -0.07 -0.00 0.08 0.01 36 1 -0.09 -0.18 0.26 0.07 0.03 -0.42 0.14 0.11 -0.56 37 1 0.10 -0.36 -0.38 -0.01 0.11 0.05 -0.02 0.05 0.08 38 1 -0.06 -0.06 0.31 0.05 0.05 -0.23 -0.00 -0.00 0.02 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 0.13 0.01 0.00 -0.05 41 1 0.01 -0.06 -0.02 -0.04 0.19 0.12 0.01 -0.05 -0.04 42 1 -0.32 0.01 0.17 -0.21 -0.00 0.14 -0.07 0.00 -0.00 43 1 0.29 0.05 -0.15 0.18 0.07 -0.09 0.19 0.04 -0.05 88 89 90 A A A Frequencies -- 1327.1097 1332.9300 1340.8961 Red. masses -- 1.6095 2.7082 2.0881 Frc consts -- 1.6702 2.8350 2.2121 IR Inten -- 59.1807 4.6588 57.1060 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 0.47 0.02 0.00 -0.02 -0.01 0.03 -0.19 -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 -0.00 0.03 0.01 0.01 0.00 -0.04 0.03 -0.04 -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 -0.02 -0.04 -0.16 0.19 0.01 0.04 -0.05 12 6 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.01 13 6 0.01 -0.01 0.00 0.02 0.00 0.03 0.01 -0.00 -0.02 14 6 -0.09 -0.02 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 -0.01 -0.01 17 6 0.01 0.01 0.01 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 -0.00 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 -0.04 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 -0.00 -0.05 25 6 0.00 -0.10 0.02 -0.00 -0.03 0.03 -0.02 0.01 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 -0.01 -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 -0.00 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 -0.01 -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 -0.01 -0.01 35 1 0.03 0.06 0.04 0.01 -0.00 0.00 -0.01 -0.04 -0.03 36 1 -0.12 -0.08 0.45 -0.02 -0.01 0.07 0.10 0.05 -0.35 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 0.06 -0.45 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 0.31 -0.04 -0.03 0.16 -0.08 -0.11 0.36 41 1 -0.07 0.29 0.21 -0.04 0.13 0.10 -0.06 0.21 0.19 42 1 0.02 -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 0.34 -0.08 -0.01 0.05 91 92 93 A A A Frequencies -- 1362.0711 1371.2061 1382.6078 Red. masses -- 2.8600 2.2807 6.1231 Frc consts -- 3.1261 2.5266 6.8963 IR Inten -- 386.9523 9.1534 44.7332 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 0.00 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 -0.02 0.15 0.03 -0.01 -0.10 -0.00 -0.04 0.01 10 7 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.03 0.02 -0.00 -0.04 0.01 0.00 0.00 -0.00 12 6 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 13 6 -0.10 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 -0.08 0.06 0.05 -0.03 15 6 -0.01 0.01 0.00 -0.00 0.03 0.00 -0.00 -0.25 0.02 16 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 0.07 -0.09 0.09 17 6 0.00 0.01 0.00 0.02 -0.05 0.03 -0.12 0.31 -0.13 18 6 -0.00 -0.01 -0.00 0.00 0.03 0.01 -0.00 -0.19 -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 0.32 -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 0.08 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 -0.05 -0.01 0.01 0.10 -0.04 25 6 0.01 0.10 -0.07 -0.01 -0.09 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 0.17 -0.05 0.00 -0.11 0.03 -0.00 -0.09 0.03 29 6 -0.01 -0.03 0.04 0.01 0.02 -0.05 0.02 0.02 -0.09 30 6 0.02 -0.09 -0.03 -0.01 0.06 0.03 -0.01 0.05 0.03 31 6 0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 32 1 -0.03 0.09 0.08 -0.02 0.09 0.07 -0.00 0.02 0.00 33 1 -0.01 0.01 0.08 -0.01 0.00 0.08 0.02 -0.05 -0.07 34 1 0.00 -0.00 0.01 -0.03 0.02 -0.03 0.24 -0.11 0.28 35 1 -0.00 0.02 0.02 0.00 0.01 -0.01 0.05 -0.08 0.04 36 1 -0.00 0.00 -0.00 0.02 0.01 -0.09 0.09 0.00 -0.23 37 1 -0.04 0.06 0.15 0.02 -0.05 -0.08 -0.00 -0.04 0.02 38 1 0.00 -0.05 -0.01 0.01 0.04 -0.07 0.02 0.02 -0.08 39 1 0.04 -0.20 -0.08 -0.00 0.05 -0.01 0.03 -0.08 -0.08 40 1 -0.06 -0.08 0.29 0.02 0.03 -0.09 -0.03 -0.01 0.11 41 1 -0.02 0.04 0.07 -0.00 0.02 -0.01 -0.02 0.06 0.04 42 1 0.37 -0.08 -0.09 0.36 -0.08 -0.06 0.31 -0.07 -0.15 43 1 0.53 0.05 -0.44 0.63 0.04 -0.54 0.20 0.13 -0.05 94 95 96 A A A Frequencies -- 1389.3534 1391.2901 1425.1557 Red. masses -- 3.5438 3.6103 3.9867 Frc consts -- 4.0303 4.1175 4.7708 IR Inten -- 237.3920 458.9360 76.0568 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 -0.03 0.00 -0.03 3 9 -0.01 -0.01 -0.00 -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 -0.03 0.14 -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 0.02 0.05 -0.06 -0.02 -0.08 0.10 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 0.00 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 0.07 0.01 -0.00 0.02 0.02 0.06 0.04 0.03 15 6 0.01 -0.09 0.02 0.02 0.07 0.01 -0.18 -0.08 -0.18 16 6 0.03 -0.03 0.04 -0.02 -0.02 -0.02 0.11 0.12 0.13 17 6 -0.05 0.09 -0.06 -0.00 -0.04 -0.00 0.10 -0.03 0.11 18 6 -0.01 -0.06 -0.01 -0.01 0.02 -0.01 -0.15 -0.18 -0.16 19 6 0.04 -0.01 0.04 0.01 -0.00 0.01 0.08 0.13 0.08 20 6 -0.01 0.10 -0.03 0.01 -0.03 0.02 0.06 -0.06 0.08 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 -0.01 -0.14 0.04 0.01 0.23 -0.06 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 -0.09 0.00 -0.00 -0.01 27 6 0.02 -0.07 -0.06 -0.03 0.10 0.09 -0.00 0.01 0.01 28 6 0.00 0.06 -0.03 -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 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 33 1 -0.04 0.05 0.20 -0.03 0.05 0.11 -0.00 0.02 0.02 34 1 0.05 -0.03 0.05 -0.04 -0.02 -0.05 -0.24 0.16 -0.32 35 1 0.01 -0.05 -0.01 -0.05 -0.03 -0.02 0.10 0.65 0.23 36 1 0.01 0.00 -0.02 0.06 0.02 -0.18 0.01 0.01 -0.07 37 1 0.01 0.02 -0.06 -0.03 -0.03 0.11 -0.00 -0.00 0.01 38 1 -0.01 -0.00 0.04 0.01 -0.00 -0.05 -0.00 -0.00 0.00 39 1 -0.03 0.11 0.08 0.05 -0.18 -0.13 0.00 -0.01 -0.01 40 1 0.04 0.03 -0.17 -0.06 -0.04 0.27 -0.00 -0.01 0.02 41 1 0.02 -0.05 -0.05 -0.02 0.07 0.07 0.00 -0.01 -0.00 42 1 -0.57 0.08 0.44 -0.57 0.10 0.38 -0.04 -0.03 0.15 43 1 0.10 -0.17 -0.30 -0.22 -0.18 -0.02 0.03 0.09 0.05 97 98 99 A A A Frequencies -- 1433.1833 1463.6026 1464.1556 Red. masses -- 4.2718 1.9595 2.8747 Frc consts -- 5.1697 2.4731 3.6309 IR Inten -- 18.8703 174.3584 107.8089 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.01 0.01 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 1 0.00 -0.03 -0.00 -0.00 0.04 -0.02 -0.00 0.00 0.01 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 0.01 -0.00 8 7 0.00 0.15 -0.02 -0.02 0.05 0.05 0.01 -0.02 -0.02 9 7 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.03 -0.04 10 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.05 -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 0.02 -0.00 13 6 0.02 -0.04 0.00 -0.01 -0.04 -0.09 0.00 0.02 0.06 14 6 0.01 -0.01 0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 15 6 -0.01 -0.00 -0.01 0.00 -0.06 0.00 0.00 0.02 0.00 16 6 0.00 0.01 0.00 -0.04 0.02 -0.05 0.03 -0.01 0.03 17 6 0.01 -0.01 0.01 0.05 0.04 0.06 -0.04 -0.03 -0.04 18 6 -0.00 -0.00 -0.00 0.03 -0.00 0.04 -0.01 0.01 -0.02 19 6 -0.00 0.01 -0.00 -0.09 0.00 -0.09 0.05 0.00 0.05 20 6 0.00 -0.01 0.01 0.05 0.02 0.05 -0.03 -0.01 -0.03 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.04 22 6 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.04 23 6 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.04 -0.00 24 6 -0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.10 0.04 25 6 0.00 0.00 -0.00 0.00 0.04 -0.01 0.00 0.10 -0.04 26 6 0.00 -0.00 -0.00 0.02 -0.03 -0.05 0.04 -0.07 -0.14 27 6 -0.00 -0.00 0.00 -0.02 0.01 0.06 -0.04 0.03 0.15 28 6 -0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.10 -0.05 29 6 0.00 -0.00 -0.00 0.02 -0.03 -0.05 0.04 -0.08 -0.13 30 6 -0.00 -0.00 0.00 -0.02 0.03 0.07 -0.04 0.06 0.16 31 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 32 1 -0.01 0.34 0.03 0.01 -0.05 -0.02 -0.01 0.02 0.01 33 1 0.06 -0.46 -0.24 -0.01 -0.01 0.06 0.00 0.01 -0.02 34 1 -0.00 0.01 -0.00 0.16 0.01 0.21 -0.09 -0.00 -0.12 35 1 0.01 0.03 0.01 0.08 0.07 0.06 -0.04 -0.06 -0.05 36 1 -0.01 -0.01 0.03 0.00 -0.00 -0.02 -0.03 0.00 0.10 37 1 -0.00 0.00 0.00 0.01 0.00 -0.03 0.01 0.02 -0.04 38 1 -0.00 -0.00 0.00 -0.03 -0.06 0.13 -0.07 -0.16 0.34 39 1 -0.00 -0.00 0.00 0.03 -0.14 -0.05 0.06 -0.33 -0.11 40 1 -0.00 -0.00 0.00 -0.02 -0.07 0.09 -0.05 -0.17 0.26 41 1 -0.00 -0.00 0.00 0.03 -0.15 -0.06 0.06 -0.35 -0.14 42 1 0.06 0.01 -0.46 0.28 -0.19 0.46 -0.15 0.11 -0.30 43 1 -0.27 -0.09 0.19 0.11 0.53 0.34 -0.04 -0.31 -0.21 100 101 102 A A A Frequencies -- 1475.3829 1492.3157 1500.5531 Red. masses -- 2.2087 4.4176 3.3303 Frc consts -- 2.8327 5.7965 4.4181 IR Inten -- 154.7043 404.5261 30.9719 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 -0.10 -0.10 8 7 -0.02 0.05 0.03 -0.00 0.00 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 0.00 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 0.09 12 6 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.02 -0.19 -0.06 13 6 -0.02 -0.04 -0.07 -0.00 0.00 0.00 0.01 -0.05 -0.01 14 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 15 6 0.01 0.09 0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 16 6 0.06 -0.03 0.08 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 17 6 -0.09 -0.08 -0.10 0.01 0.03 0.01 0.00 0.00 0.00 18 6 -0.03 0.04 -0.03 0.00 -0.02 0.00 -0.00 -0.01 -0.00 19 6 0.11 -0.02 0.12 -0.02 -0.00 -0.02 0.00 0.00 0.00 20 6 -0.09 -0.02 -0.09 0.02 -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 -0.01 0.04 -0.18 -0.15 -0.00 -0.00 0.00 24 6 -0.00 0.01 0.02 -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 0.07 -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 0.03 -0.00 0.00 0.01 -0.07 0.00 0.31 34 1 -0.23 -0.02 -0.30 0.05 -0.01 0.07 0.00 -0.00 0.00 35 1 -0.12 -0.17 -0.11 0.02 0.03 0.02 0.00 0.01 0.00 36 1 -0.02 -0.00 0.10 -0.01 0.01 0.03 -0.02 0.01 0.04 37 1 -0.01 0.01 0.02 -0.11 0.21 0.41 0.00 -0.01 -0.01 38 1 -0.00 -0.00 0.01 -0.08 -0.03 0.31 0.01 0.01 -0.02 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 0.01 0.34 0.00 0.01 -0.01 41 1 -0.00 0.01 0.01 -0.07 0.23 0.21 -0.00 0.01 -0.00 42 1 0.37 -0.19 0.36 0.01 0.00 -0.02 0.05 0.03 -0.71 43 1 0.10 0.50 0.32 0.00 -0.01 -0.00 -0.15 -0.25 -0.06 103 104 105 A A A Frequencies -- 1561.0749 1574.2037 1579.7272 Red. masses -- 3.8232 5.1311 8.1510 Frc consts -- 5.4894 7.4918 11.9846 IR Inten -- 75.1021 91.0767 1197.0921 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 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 4 8 -0.00 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 -0.01 0.02 6 7 0.00 -0.01 -0.01 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 7 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.01 -0.03 -0.02 8 7 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 0.00 -0.02 9 7 -0.01 0.03 0.03 -0.01 -0.05 0.04 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 -0.06 -0.05 -0.01 0.05 0.04 12 6 -0.00 -0.00 0.02 0.01 -0.02 -0.06 -0.02 0.02 0.07 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 0.14 0.05 0.10 0.35 0.10 16 6 0.01 0.04 0.01 -0.02 -0.08 -0.02 -0.08 -0.17 -0.08 17 6 0.01 -0.08 0.01 -0.02 0.17 -0.02 0.00 0.31 -0.01 18 6 0.00 0.06 0.01 -0.02 -0.14 -0.03 -0.07 -0.29 -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 -0.12 0.02 -0.01 -0.24 0.02 21 6 -0.07 -0.07 0.20 0.07 0.07 -0.21 -0.08 -0.07 0.23 22 6 0.06 0.06 -0.19 -0.06 -0.06 0.21 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 -0.12 -0.07 0.06 -0.00 -0.20 -0.02 -0.10 0.10 25 6 -0.04 0.07 0.15 -0.05 0.09 0.15 0.01 -0.04 -0.04 26 6 0.02 0.05 -0.11 0.01 0.03 -0.04 0.00 0.00 -0.02 27 6 0.02 -0.12 -0.05 0.02 -0.07 -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 0.02 0.04 -0.11 0.03 0.06 -0.13 -0.01 -0.04 0.07 30 6 0.01 -0.10 -0.03 0.01 -0.11 -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 0.14 0.04 0.01 -0.13 -0.04 33 1 0.00 -0.03 -0.02 -0.02 0.08 0.08 0.02 -0.08 -0.08 34 1 -0.03 0.04 -0.05 0.04 -0.10 0.08 0.08 -0.19 0.15 35 1 -0.03 -0.04 -0.04 0.06 0.10 0.10 0.08 0.24 0.21 36 1 0.10 -0.02 -0.29 -0.11 0.03 0.31 0.08 -0.02 -0.27 37 1 0.03 -0.03 -0.09 0.04 -0.10 -0.17 -0.01 0.04 0.04 38 1 -0.10 -0.03 0.44 -0.06 -0.01 0.27 0.01 -0.00 -0.02 39 1 -0.09 0.26 0.27 -0.06 0.22 0.18 0.01 -0.08 -0.03 40 1 -0.09 -0.03 0.37 -0.08 -0.01 0.34 0.04 -0.01 -0.14 41 1 -0.08 0.23 0.25 -0.08 0.21 0.24 0.03 -0.09 -0.11 42 1 -0.03 0.01 -0.02 0.04 -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 -- 1583.5234 1628.5748 1648.4111 Red. masses -- 4.5852 7.0777 8.0317 Frc consts -- 6.7742 11.0600 12.8584 IR Inten -- 52.8328 0.4484 185.0946 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 -0.01 -0.00 0.00 0.01 0.00 -0.13 0.03 -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 0.00 0.00 0.00 -0.21 0.15 -0.25 18 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.15 0.06 0.16 19 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.25 0.03 -0.27 20 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.15 -0.20 0.18 21 6 0.03 0.03 -0.09 -0.02 -0.02 0.06 -0.02 -0.01 0.05 22 6 -0.02 -0.03 0.08 0.02 0.01 -0.06 0.01 0.01 -0.03 23 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 24 6 0.01 0.02 -0.05 -0.01 -0.09 0.06 -0.00 0.01 0.01 25 6 -0.01 0.02 0.02 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 -0.01 0.03 0.00 -0.33 0.09 0.00 -0.00 0.00 29 6 0.01 0.01 -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 -0.37 -0.42 -0.00 0.00 0.00 -0.00 0.01 0.01 34 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.33 -0.06 -0.41 35 1 0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.26 0.04 36 1 -0.04 0.01 0.12 0.02 -0.01 -0.07 0.02 0.01 -0.10 37 1 0.01 -0.02 -0.03 -0.01 0.07 0.05 -0.00 0.01 0.02 38 1 -0.01 -0.00 0.02 0.09 -0.13 -0.34 0.00 -0.00 -0.01 39 1 -0.01 0.03 0.02 0.10 -0.17 -0.33 0.00 -0.00 -0.00 40 1 -0.01 0.00 0.06 -0.07 0.11 0.23 -0.00 0.00 0.00 41 1 -0.01 0.03 0.04 -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 -0.05 0.01 -0.01 43 1 -0.03 0.07 0.11 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 109 110 111 A A A Frequencies -- 1681.2286 2364.2498 3122.1180 Red. masses -- 6.1004 12.6793 1.0652 Frc consts -- 10.1592 41.7574 6.1173 IR Inten -- 34.6014 197.0585 8.7336 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 -0.00 -0.00 0.01 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 -- 3170.4498 3216.1820 3231.9409 Red. masses -- 1.0887 1.1028 1.0888 Frc consts -- 6.4474 6.7209 6.7007 IR Inten -- 214.6454 1.2011 5.4708 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 -0.10 0.80 0.11 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.36 0.43 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.09 0.01 41 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 0.04 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 0.22 -0.25 -0.00 0.00 -0.00 115 116 117 A A A Frequencies -- 3237.1196 3246.3110 3246.4672 Red. masses -- 1.0899 1.0894 1.0960 Frc consts -- 6.7289 6.7642 6.8057 IR Inten -- 1.2091 23.8226 6.3794 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 0.00 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 -0.08 -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 -0.01 -0.00 -0.01 0.05 0.01 27 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.04 -0.05 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 0.01 0.00 30 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 31 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 -0.20 -0.01 -0.00 -0.03 -0.00 35 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.01 0.94 0.11 0.00 0.23 0.03 37 1 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.03 -0.02 38 1 0.01 -0.08 -0.01 -0.02 0.13 0.02 0.07 -0.54 -0.08 39 1 0.01 0.04 -0.05 0.02 0.12 -0.14 -0.11 -0.50 0.60 40 1 -0.10 0.84 0.13 -0.00 0.01 0.00 0.01 -0.06 -0.01 41 1 -0.07 -0.32 0.38 0.00 0.01 -0.02 -0.02 -0.07 0.09 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 -- 3246.9508 3251.2176 3285.2557 Red. masses -- 1.0912 1.0958 1.0975 Frc consts -- 6.7781 6.8246 6.9788 IR Inten -- 1.7246 2.9336 5.1588 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.08 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -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 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 30 6 -0.00 -0.00 0.00 0.01 0.05 -0.06 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.42 0.88 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.08 0.05 34 1 0.01 0.98 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.20 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 38 1 -0.00 0.01 0.00 -0.01 0.07 0.01 -0.00 0.00 0.00 39 1 0.00 0.01 -0.01 0.01 0.07 -0.08 0.00 0.00 -0.00 40 1 -0.00 0.00 0.00 0.06 -0.49 -0.08 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.12 -0.54 0.65 -0.00 -0.00 0.00 42 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3291.4399 3305.6037 3823.3033 Red. masses -- 1.0942 1.1003 1.0663 Frc consts -- 6.9843 7.0838 9.1833 IR Inten -- 31.6506 1.5164 54.0037 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 0.06 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 421.08089 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5730.95477******************** X -0.20905 -0.67868 0.70405 Y 0.01618 0.71746 0.69641 Z 0.97777 -0.15698 0.13900 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): 0.31491 0.05835 0.05521 Zero-point vibrational energy 801825.2 (Joules/Mol) 191.64082 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.49 24.18 40.74 44.59 62.25 (Kelvin) 64.10 83.98 90.48 123.55 150.24 184.06 199.90 221.44 236.24 250.14 274.09 317.41 344.14 395.25 410.10 421.98 448.84 494.56 515.98 541.53 567.04 576.17 583.65 639.91 647.66 663.45 696.25 707.70 771.64 782.20 803.43 817.39 820.21 835.55 854.27 865.69 915.50 946.09 961.04 964.48 971.65 1003.51 1005.37 1070.94 1077.79 1115.78 1137.07 1152.82 1177.02 1215.42 1221.64 1235.34 1247.63 1255.60 1264.79 1296.70 1300.78 1310.13 1345.93 1365.95 1406.59 1411.50 1442.59 1446.46 1484.39 1490.81 1503.72 1515.03 1583.38 1653.27 1694.02 1698.16 1714.57 1740.19 1748.45 1784.93 1789.85 1800.36 1809.86 1837.98 1859.79 1880.27 1909.41 1917.79 1929.25 1959.72 1972.86 1989.26 1998.97 2001.76 2050.48 2062.03 2105.80 2106.59 2122.75 2147.11 2158.96 2246.04 2264.93 2272.88 2278.34 2343.16 2371.70 2418.91 3401.63 4492.03 4561.57 4627.37 4650.04 4657.49 4670.72 4670.94 4671.64 4677.78 4726.75 4735.65 4756.03 5500.88 Zero-point correction= 0.305399 (Hartree/Particle) Thermal correction to Energy= 0.330453 Thermal correction to Enthalpy= 0.331397 Thermal correction to Gibbs Free Energy= 0.246091 Sum of electronic and zero-point Energies= -1753.237572 Sum of electronic and thermal Energies= -1753.212518 Sum of electronic and thermal Enthalpies= -1753.211574 Sum of electronic and thermal Free Energies= -1753.296880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 207.362 95.425 179.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.003 Rotational 0.889 2.981 37.003 Vibrational 205.585 89.463 98.536 Vibration 1 0.593 1.987 7.513 Vibration 2 0.593 1.986 6.980 Vibration 3 0.593 1.984 5.944 Vibration 4 0.594 1.984 5.765 Vibration 5 0.595 1.980 5.104 Vibration 6 0.595 1.980 5.046 Vibration 7 0.596 1.974 4.512 Vibration 8 0.597 1.972 4.364 Vibration 9 0.601 1.959 3.752 Vibration 10 0.605 1.946 3.370 Vibration 11 0.611 1.925 2.977 Vibration 12 0.615 1.914 2.818 Vibration 13 0.619 1.898 2.623 Vibration 14 0.623 1.886 2.501 Vibration 15 0.627 1.875 2.393 Vibration 16 0.634 1.853 2.223 Vibration 17 0.647 1.810 1.954 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 1.455 Vibration 22 0.700 1.651 1.352 Vibration 23 0.722 1.588 1.195 Vibration 24 0.733 1.558 1.128 Vibration 25 0.747 1.520 1.054 Vibration 26 0.761 1.483 0.985 Vibration 27 0.766 1.469 0.961 Vibration 28 0.771 1.458 0.942 Vibration 29 0.804 1.372 0.812 Vibration 30 0.809 1.361 0.795 Vibration 31 0.819 1.336 0.763 Vibration 32 0.840 1.286 0.700 Vibration 33 0.848 1.268 0.679 Vibration 34 0.891 1.170 0.573 Vibration 35 0.899 1.154 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 0.937 1.073 0.484 Vibration 40 0.951 1.045 0.461 Vibration 41 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.639741-113 -113.193996 -260.638807 Total V=0 0.190419D+28 27.279710 62.813854 Vib (Bot) 0.691312-129 -129.160326 -297.402642 Vib (Bot) 1 0.161236D+02 1.207461 2.780282 Vib (Bot) 2 0.123291D+02 1.090932 2.511965 Vib (Bot) 3 0.731221D+01 0.864049 1.989546 Vib (Bot) 4 0.668042D+01 0.824804 1.899180 Vib (Bot) 5 0.478093D+01 0.679513 1.564636 Vib (Bot) 6 0.464259D+01 0.666760 1.535272 Vib (Bot) 7 0.353866D+01 0.548838 1.263747 Vib (Bot) 8 0.328246D+01 0.516199 1.188593 Vib (Bot) 9 0.239602D+01 0.379491 0.873809 Vib (Bot) 10 0.196368D+01 0.293071 0.674821 Vib (Bot) 11 0.159443D+01 0.202605 0.466514 Vib (Bot) 12 0.146394D+01 0.165523 0.381132 Vib (Bot) 13 0.131597D+01 0.119246 0.274575 Vib (Bot) 14 0.122963D+01 0.089776 0.206716 Vib (Bot) 15 0.115767D+01 0.063583 0.146406 Vib (Bot) 16 0.105040D+01 0.021354 0.049170 Vib (Bot) 17 0.896389D+00 -0.047504 -0.109381 Vib (Bot) 18 0.820075D+00 -0.086147 -0.198360 Vib (Bot) 19 0.701798D+00 -0.153788 -0.354110 Vib (Bot) 20 0.672717D+00 -0.172168 -0.396431 Vib (Bot) 21 0.650858D+00 -0.186514 -0.429464 Vib (Bot) 22 0.605455D+00 -0.217918 -0.501775 Vib (Bot) 23 0.538912D+00 -0.268482 -0.618203 Vib (Bot) 24 0.511560D+00 -0.291103 -0.670289 Vib (Bot) 25 0.481584D+00 -0.317328 -0.730675 Vib (Bot) 26 0.454185D+00 -0.342767 -0.789250 Vib (Bot) 27 0.444929D+00 -0.351709 -0.809840 Vib (Bot) 28 0.437549D+00 -0.358973 -0.826567 Vib (Bot) 29 0.387209D+00 -0.412055 -0.948791 Vib (Bot) 30 0.380911D+00 -0.419177 -0.965190 Vib (Bot) 31 0.368516D+00 -0.433543 -0.998271 Vib (Bot) 32 0.344447D+00 -0.462877 -1.065814 Vib (Bot) 33 0.336538D+00 -0.472966 -1.089045 Vib (Bot) 34 0.296441D+00 -0.528062 -1.215908 Vib (Bot) 35 0.290415D+00 -0.536981 -1.236444 Vib (Bot) 36 0.278761D+00 -0.554769 -1.277402 Vib (Bot) 37 0.271411D+00 -0.566373 -1.304121 Vib (Bot) 38 0.269952D+00 -0.568714 -1.309512 Vib (Bot) 39 0.262202D+00 -0.581364 -1.338639 Vib (Bot) 40 0.253100D+00 -0.596708 -1.373970 Vib (Bot) 41 0.247741D+00 -0.606002 -1.395372 Vib (V=0) 0.205769D+12 11.313380 26.050019 Vib (V=0) 1 0.166313D+02 1.220927 2.811287 Vib (V=0) 2 0.128393D+02 1.108540 2.552508 Vib (V=0) 3 0.782929D+01 0.893722 2.057871 Vib (V=0) 4 0.719910D+01 0.857278 1.973956 Vib (V=0) 5 0.530701D+01 0.724850 1.669028 Vib (V=0) 6 0.516943D+01 0.713443 1.642763 Vib (V=0) 7 0.407380D+01 0.610000 1.404577 Vib (V=0) 8 0.382032D+01 0.582100 1.340335 Vib (V=0) 9 0.294763D+01 0.469474 1.081003 Vib (V=0) 10 0.252634D+01 0.402492 0.926771 Vib (V=0) 11 0.217099D+01 0.336657 0.775182 Vib (V=0) 12 0.204697D+01 0.311112 0.716362 Vib (V=0) 13 0.190776D+01 0.280523 0.645928 Vib (V=0) 14 0.182740D+01 0.261834 0.602896 Vib (V=0) 15 0.176103D+01 0.245766 0.565898 Vib (V=0) 16 0.166333D+01 0.220978 0.508822 Vib (V=0) 17 0.152641D+01 0.183671 0.422917 Vib (V=0) 18 0.146048D+01 0.164496 0.378765 Vib (V=0) 19 0.136170D+01 0.134080 0.308731 Vib (V=0) 20 0.133818D+01 0.126515 0.291311 Vib (V=0) 21 0.132074D+01 0.120818 0.278193 Vib (V=0) 22 0.128522D+01 0.108979 0.250933 Vib (V=0) 23 0.123514D+01 0.091715 0.211182 Vib (V=0) 24 0.121533D+01 0.084693 0.195014 Vib (V=0) 25 0.119421D+01 0.077080 0.177482 Vib (V=0) 26 0.117549D+01 0.070218 0.161684 Vib (V=0) 27 0.116930D+01 0.067926 0.156405 Vib (V=0) 28 0.116442D+01 0.066108 0.152220 Vib (V=0) 29 0.113240D+01 0.054000 0.124340 Vib (V=0) 30 0.112856D+01 0.052526 0.120946 Vib (V=0) 31 0.112113D+01 0.049656 0.114338 Vib (V=0) 32 0.110716D+01 0.044211 0.101799 Vib (V=0) 33 0.110271D+01 0.042461 0.097770 Vib (V=0) 34 0.108127D+01 0.033935 0.078138 Vib (V=0) 35 0.107822D+01 0.032708 0.075314 Vib (V=0) 36 0.107246D+01 0.030380 0.069953 Vib (V=0) 37 0.106891D+01 0.028943 0.066644 Vib (V=0) 38 0.106822D+01 0.028661 0.065994 Vib (V=0) 39 0.106458D+01 0.027178 0.062580 Vib (V=0) 40 0.106041D+01 0.025474 0.058656 Vib (V=0) 41 0.105801D+01 0.024490 0.056390 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.339627D+09 8.531002 19.643358 Rotational 0.272476D+08 7.435328 17.120476 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000000012 0.000000028 2 9 -0.000001218 -0.000000299 0.000000595 3 9 -0.000000666 -0.000000030 -0.000000282 4 8 -0.000000299 -0.000000039 -0.000000078 5 1 -0.000000339 -0.000000078 0.000000147 6 7 -0.000001103 0.000000031 -0.000000650 7 7 -0.000001037 0.000000025 -0.000000650 8 7 -0.000000756 0.000000070 -0.000000567 9 7 0.000000408 0.000000047 0.000000065 10 7 0.000001965 0.000000115 0.000000451 11 6 -0.000001235 0.000000059 -0.000000682 12 6 -0.000000810 0.000000067 -0.000000576 13 6 -0.000000480 0.000000072 -0.000000530 14 6 -0.000000359 0.000000025 -0.000000202 15 6 -0.000000694 -0.000000080 0.000000008 16 6 -0.000000836 -0.000000159 0.000000224 17 6 -0.000001081 -0.000000223 0.000000365 18 6 -0.000001130 -0.000000191 0.000000392 19 6 -0.000001049 -0.000000339 0.000000110 20 6 -0.000000776 -0.000000009 -0.000000033 21 6 -0.000000104 0.000000014 -0.000000160 22 6 0.000000165 0.000000031 0.000000065 23 6 0.000000681 0.000000057 0.000000187 24 6 0.000000683 0.000000030 0.000000177 25 6 0.000000965 0.000000067 0.000000208 26 6 0.000001270 0.000000092 0.000000248 27 6 0.000001529 0.000000019 0.000000331 28 6 0.000001493 0.000000081 0.000000308 29 6 0.000001199 0.000000121 0.000000212 30 6 0.000000940 0.000000029 0.000000190 31 6 0.000001707 0.000000159 0.000000553 32 1 -0.000001481 0.000000012 -0.000000740 33 1 -0.000000618 0.000000064 -0.000000526 34 1 -0.000000767 -0.000000174 0.000000265 35 1 -0.000001343 -0.000000319 0.000000507 36 1 -0.000000157 0.000000046 -0.000000125 37 1 0.000000880 0.000000043 0.000000216 38 1 0.000001300 0.000000088 0.000000289 39 1 0.000001748 0.000000110 0.000000420 40 1 0.000001148 0.000000087 0.000000287 41 1 0.000000696 0.000000049 0.000000159 42 1 -0.000000506 0.000000109 -0.000000594 43 1 -0.000000271 0.000000134 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001965 RMS 0.000000623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000135 RMS 0.000000020 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 --- 0.00058 0.00294 0.00327 0.00510 0.00640 Eigenvalues --- 0.00822 0.01074 0.01281 0.01516 0.01566 Eigenvalues --- 0.01626 0.01685 0.01746 0.01841 0.01846 Eigenvalues --- 0.02050 0.02086 0.02295 0.02332 0.02351 Eigenvalues --- 0.02440 0.02606 0.02627 0.02707 0.02731 Eigenvalues --- 0.02765 0.02850 0.03096 0.03308 0.03537 Eigenvalues --- 0.03750 0.04239 0.04295 0.04734 0.05126 Eigenvalues --- 0.05605 0.05874 0.06362 0.06523 0.07025 Eigenvalues --- 0.07348 0.08003 0.08278 0.09864 0.10705 Eigenvalues --- 0.10731 0.11086 0.11285 0.11358 0.11677 Eigenvalues --- 0.11823 0.11926 0.11973 0.12261 0.12739 Eigenvalues --- 0.14080 0.14929 0.15465 0.15696 0.16151 Eigenvalues --- 0.17710 0.17800 0.18085 0.18195 0.19004 Eigenvalues --- 0.19349 0.19544 0.19865 0.20539 0.21359 Eigenvalues --- 0.22478 0.23430 0.23660 0.24465 0.25737 Eigenvalues --- 0.26823 0.27548 0.27916 0.28155 0.29769 Eigenvalues --- 0.30789 0.31771 0.32173 0.34620 0.34682 Eigenvalues --- 0.35223 0.35415 0.35989 0.36283 0.36754 Eigenvalues --- 0.36842 0.36933 0.37240 0.37385 0.37408 Eigenvalues --- 0.37754 0.37873 0.37898 0.38317 0.38400 Eigenvalues --- 0.39676 0.40179 0.40351 0.41454 0.43208 Eigenvalues --- 0.43275 0.43398 0.44132 0.44715 0.46733 Eigenvalues --- 0.47355 0.47610 0.48152 0.49182 0.50216 Eigenvalues --- 0.52282 0.52646 0.52881 0.53409 0.53875 Eigenvalues --- 0.56141 0.62436 1.26038 Angle between quadratic step and forces= 84.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000876 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 3.35106 0.00000 0.00000 0.00000 0.00000 3.35106 R2 3.18901 0.00000 0.00000 0.00000 0.00000 3.18901 R3 2.54506 -0.00000 0.00000 -0.00000 -0.00000 2.54506 R4 2.59068 -0.00000 0.00000 -0.00000 -0.00000 2.59068 R5 1.82724 0.00000 0.00000 0.00000 0.00000 1.82724 R6 2.66223 0.00000 0.00000 0.00000 0.00000 2.66223 R7 2.56901 0.00000 0.00000 0.00000 0.00000 2.56901 R8 2.49521 0.00000 0.00000 0.00000 0.00000 2.49521 R9 2.55556 -0.00000 0.00000 -0.00000 -0.00000 2.55556 R10 2.49592 -0.00000 0.00000 -0.00000 -0.00000 2.49592 R11 2.54624 -0.00000 0.00000 -0.00000 -0.00000 2.54624 R12 2.72413 -0.00000 0.00000 -0.00000 -0.00000 2.72413 R13 2.53485 0.00000 0.00000 -0.00000 -0.00000 2.53485 R14 2.53196 0.00000 0.00000 0.00000 0.00000 2.53196 R15 2.19719 -0.00000 0.00000 -0.00000 -0.00000 2.19719 R16 2.04416 -0.00000 0.00000 -0.00000 -0.00000 2.04416 R17 2.04139 0.00000 0.00000 0.00000 0.00000 2.04139 R18 2.92819 -0.00000 0.00000 -0.00000 -0.00000 2.92819 R19 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R20 2.06509 0.00000 0.00000 0.00000 0.00000 2.06509 R21 2.96005 0.00000 0.00000 0.00000 0.00000 2.96005 R22 2.79256 0.00000 0.00000 0.00000 0.00000 2.79256 R23 2.64312 -0.00000 0.00000 0.00000 0.00000 2.64312 R24 2.63817 -0.00000 0.00000 0.00000 0.00000 2.63817 R25 2.62202 -0.00000 0.00000 -0.00000 -0.00000 2.62202 R26 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R27 2.64036 -0.00000 0.00000 0.00000 0.00000 2.64036 R28 2.61073 -0.00000 0.00000 -0.00000 -0.00000 2.61073 R29 2.05916 -0.00000 0.00000 -0.00000 -0.00000 2.05916 R30 2.58487 -0.00000 0.00000 -0.00000 -0.00000 2.58487 R31 2.61371 0.00000 0.00000 0.00000 0.00000 2.61371 R32 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R33 2.65114 0.00000 0.00000 -0.00000 -0.00000 2.65114 R34 2.04389 0.00000 0.00000 0.00000 0.00000 2.04389 R35 2.78084 -0.00000 0.00000 0.00000 0.00000 2.78084 R36 2.64898 -0.00000 0.00000 -0.00000 -0.00000 2.64898 R37 2.65019 -0.00000 0.00000 0.00000 0.00000 2.65019 R38 2.61933 0.00000 0.00000 0.00000 0.00000 2.61933 R39 2.04956 -0.00000 0.00000 -0.00000 -0.00000 2.04956 R40 2.64882 0.00000 0.00000 0.00000 0.00000 2.64882 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.64997 0.00000 0.00000 0.00000 0.00000 2.64997 R43 2.70222 0.00000 0.00000 0.00000 0.00000 2.70222 R44 2.61779 0.00000 0.00000 0.00000 0.00000 2.61779 R45 2.04954 0.00000 0.00000 0.00000 0.00000 2.04954 R46 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 A1 1.55408 0.00000 0.00000 0.00000 0.00000 1.55408 A2 1.90484 -0.00000 0.00000 -0.00000 -0.00000 1.90484 A3 1.78744 -0.00000 0.00000 -0.00000 -0.00000 1.78744 A4 1.78535 0.00000 0.00000 0.00000 0.00000 1.78535 A5 1.91539 -0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A7 2.25519 0.00000 0.00000 0.00000 0.00000 2.25519 A8 1.95856 0.00000 0.00000 0.00000 0.00000 1.95856 A9 2.01093 -0.00000 0.00000 -0.00000 -0.00000 2.01093 A10 2.15118 -0.00000 0.00000 -0.00000 -0.00000 2.15118 A11 2.12106 0.00000 0.00000 0.00000 0.00000 2.12106 A12 1.92566 0.00000 0.00000 0.00000 0.00000 1.92566 A13 2.21581 -0.00000 0.00000 -0.00000 -0.00000 2.21581 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.95995 0.00000 0.00000 -0.00000 -0.00000 1.95995 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.90805 0.00000 0.00000 0.00000 0.00000 1.90805 A18 1.92079 -0.00000 0.00000 0.00000 0.00000 1.92079 A19 1.88362 -0.00000 0.00000 -0.00000 -0.00000 1.88362 A20 1.91329 -0.00000 0.00000 -0.00000 -0.00000 1.91329 A21 1.83642 -0.00000 0.00000 -0.00000 -0.00000 1.83642 A22 1.95282 -0.00000 0.00000 -0.00000 -0.00000 1.95282 A23 1.95713 -0.00000 0.00000 0.00000 0.00000 1.95713 A24 1.93284 0.00000 0.00000 0.00000 0.00000 1.93284 A25 1.93813 0.00000 0.00000 0.00000 0.00000 1.93813 A26 1.84860 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.01028 A46 1.96622 -0.00000 0.00000 -0.00000 -0.00000 1.96622 A47 2.19058 -0.00000 0.00000 -0.00000 -0.00000 2.19058 A48 2.12513 0.00000 0.00000 0.00000 0.00000 2.12513 A49 1.94879 -0.00000 0.00000 -0.00000 -0.00000 1.94879 A50 2.09891 -0.00000 0.00000 -0.00000 -0.00000 2.09891 A51 2.23546 0.00000 0.00000 0.00000 0.00000 2.23546 A52 1.99707 -0.00000 0.00000 -0.00000 -0.00000 1.99707 A53 2.09738 -0.00000 0.00000 -0.00000 -0.00000 2.09738 A54 2.18869 0.00000 0.00000 0.00000 0.00000 2.18869 A55 2.12307 0.00000 0.00000 0.00000 0.00000 2.12307 A56 2.08069 -0.00000 0.00000 -0.00000 -0.00000 2.08069 A57 2.07942 0.00000 0.00000 -0.00000 -0.00000 2.07942 A58 2.10565 0.00000 0.00000 0.00000 0.00000 2.10565 A59 2.10843 0.00000 0.00000 0.00000 0.00000 2.10843 A60 2.06910 -0.00000 0.00000 -0.00000 -0.00000 2.06910 A61 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A62 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A63 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A64 2.09600 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A65 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A66 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A67 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A68 2.09357 -0.00000 0.00000 -0.00000 -0.00000 2.09357 A69 2.10049 0.00000 0.00000 0.00000 0.00000 2.10049 A70 2.10643 0.00000 0.00000 0.00000 0.00000 2.10643 A71 2.07849 -0.00000 0.00000 0.00000 0.00000 2.07849 A72 2.09827 -0.00000 0.00000 -0.00000 -0.00000 2.09827 A73 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 A74 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D1 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D2 3.08229 0.00000 0.00000 0.00000 0.00000 3.08229 D3 0.00070 -0.00000 0.00000 0.00000 0.00000 0.00070 D4 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D5 -2.88546 -0.00000 0.00000 -0.00000 -0.00000 -2.88546 D6 -0.78543 0.00000 0.00000 0.00000 0.00000 -0.78543 D7 1.28887 -0.00000 0.00000 -0.00000 -0.00000 1.28887 D8 0.00239 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.10746 D46 -3.02628 -0.00000 0.00000 -0.00000 -0.00000 -3.02628 D47 -1.94155 -0.00000 0.00000 -0.00000 -0.00000 -1.94155 D48 1.20790 0.00000 0.00000 -0.00000 -0.00000 1.20790 D49 2.24219 -0.00000 0.00000 -0.00000 -0.00000 2.24219 D50 -0.89155 -0.00000 0.00000 -0.00000 -0.00000 -0.89155 D51 -3.10955 -0.00000 0.00000 -0.00000 -0.00000 -3.10955 D52 -0.03022 -0.00000 0.00000 -0.00000 -0.00000 -0.03022 D53 -0.02242 -0.00000 0.00000 0.00000 0.00000 -0.02242 D54 3.05690 -0.00000 0.00000 -0.00000 -0.00000 3.05690 D55 0.05754 0.00000 0.00000 0.00000 0.00000 0.05754 D56 -3.12477 0.00000 0.00000 0.00000 0.00000 -3.12477 D57 -3.02847 0.00000 0.00000 0.00000 0.00000 -3.02847 D58 0.07240 0.00000 0.00000 0.00000 0.00000 0.07240 D59 3.14046 0.00000 0.00000 -0.00000 -0.00000 3.14046 D60 -0.05739 -0.00000 0.00000 -0.00000 -0.00000 -0.05739 D61 0.05874 0.00000 0.00000 0.00000 0.00000 0.05874 D62 -3.13912 -0.00000 0.00000 -0.00000 -0.00000 -3.13912 D63 -3.10990 0.00000 0.00000 0.00000 0.00000 -3.10990 D64 0.09082 0.00000 0.00000 0.00000 0.00000 0.09082 D65 0.08874 0.00000 0.00000 0.00000 0.00000 0.08874 D66 -2.99373 0.00000 0.00000 0.00000 0.00000 -2.99373 D67 -0.03883 -0.00000 0.00000 -0.00000 -0.00000 -0.03883 D68 3.04080 -0.00000 0.00000 -0.00000 -0.00000 3.04080 D69 3.05859 -0.00000 0.00000 -0.00000 -0.00000 3.05859 D70 -0.04138 -0.00000 0.00000 -0.00000 -0.00000 -0.04138 D71 0.07932 -0.00000 0.00000 0.00000 0.00000 0.07932 D72 -3.11993 0.00000 0.00000 0.00000 0.00000 -3.11993 D73 -3.07000 -0.00000 0.00000 0.00000 0.00000 -3.07000 D74 0.01393 -0.00000 0.00000 0.00000 0.00000 0.01393 D75 0.00497 0.00000 0.00000 -0.00000 -0.00000 0.00497 D76 3.13618 -0.00000 0.00000 0.00000 0.00000 3.13618 D77 -3.12857 0.00000 0.00000 -0.00000 -0.00000 -3.12858 D78 0.00263 -0.00000 0.00000 -0.00000 -0.00000 0.00263 D79 -3.08237 -0.00000 0.00000 -0.00001 -0.00001 -3.08238 D80 0.05935 -0.00000 0.00000 -0.00001 -0.00001 0.05934 D81 0.07016 -0.00000 0.00000 -0.00001 -0.00001 0.07015 D82 -3.07130 -0.00000 0.00000 -0.00001 -0.00001 -3.07132 D83 -3.13894 0.00000 0.00000 0.00000 0.00000 -3.13894 D84 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D85 0.00253 0.00000 0.00000 -0.00000 -0.00000 0.00253 D86 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D87 3.13921 -0.00000 0.00000 0.00000 0.00000 3.13921 D88 -0.00122 -0.00000 0.00000 -0.00000 -0.00000 -0.00122 D89 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D90 3.14050 -0.00000 0.00000 0.00000 0.00000 3.14050 D91 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D92 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D93 3.13563 -0.00000 0.00000 0.00000 0.00000 3.13563 D94 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D95 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D96 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D97 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D98 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 D99 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D100 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D101 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D102 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D103 0.00039 -0.00000 0.00000 -0.00000 -0.00000 0.00039 D104 3.14080 -0.00000 0.00000 -0.00000 -0.00000 3.14080 D105 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D106 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.892866D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7733 -DE/DX = 0.0 ! ! R2 R(1,23) 1.6876 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3468 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3709 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9669 -DE/DX = 0.0 ! ! R6 R(4,14) 1.4088 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3595 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3523 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3208 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3474 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4415 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3414 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3399 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0817 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0803 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5495 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0879 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0928 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5664 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4778 -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) 1.3972 -DE/DX = 0.0 ! ! R28 R(18,19) 1.3815 -DE/DX = 0.0 ! ! R29 R(18,35) 1.0897 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3679 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3831 -DE/DX = 0.0 ! ! R32 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R33 R(23,24) 1.4029 -DE/DX = 0.0 ! ! R34 R(23,37) 1.0816 -DE/DX = 0.0 ! ! R35 R(24,25) 1.4716 -DE/DX = 0.0 ! ! R36 R(25,26) 1.4018 -DE/DX = 0.0 ! ! R37 R(25,30) 1.4024 -DE/DX = 0.0 ! ! R38 R(26,27) 1.3861 -DE/DX = 0.0 ! ! R39 R(26,38) 1.0846 -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) 1.4023 -DE/DX = 0.0 ! ! R43 R(28,31) 1.43 -DE/DX = 0.0 ! ! R44 R(29,30) 1.3853 -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) 89.0423 -DE/DX = 0.0 ! ! A2 A(5,4,14) 109.1396 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.4126 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.2929 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.7439 -DE/DX = 0.0 ! ! A6 A(7,8,13) 121.0129 -DE/DX = 0.0 ! ! A7 A(12,8,13) 129.2131 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.2173 -DE/DX = 0.0 ! ! A9 A(6,11,7) 115.2175 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.2536 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.5275 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3322 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9566 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7111 -DE/DX = 0.0 ! ! A15 A(8,13,14) 112.2969 -DE/DX = 0.0 ! ! A16 A(8,13,42) 107.6031 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.323 -DE/DX = 0.0 ! ! A18 A(14,13,42) 110.053 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.9237 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6235 -DE/DX = 0.0 ! ! A21 A(4,14,13) 105.2194 -DE/DX = 0.0 ! ! A22 A(4,14,15) 111.8885 -DE/DX = 0.0 ! ! A23 A(4,14,21) 112.1355 -DE/DX = 0.0 ! ! A24 A(13,14,15) 110.7434 -DE/DX = 0.0 ! ! A25 A(13,14,21) 111.0467 -DE/DX = 0.0 ! ! A26 A(15,14,21) 105.9171 -DE/DX = 0.0 ! ! A27 A(14,15,16) 119.8984 -DE/DX = 0.0 ! ! A28 A(14,15,20) 121.8456 -DE/DX = 0.0 ! ! A29 A(16,15,20) 118.1796 -DE/DX = 0.0 ! ! A30 A(15,16,17) 119.0015 -DE/DX = 0.0 ! ! A31 A(15,16,34) 122.3625 -DE/DX = 0.0 ! ! A32 A(17,16,34) 118.5426 -DE/DX = 0.0 ! ! A33 A(2,17,16) 118.3235 -DE/DX = 0.0 ! ! A34 A(2,17,18) 119.7484 -DE/DX = 0.0 ! ! A35 A(16,17,18) 121.8499 -DE/DX = 0.0 ! ! A36 A(17,18,19) 118.4741 -DE/DX = 0.0 ! ! A37 A(17,18,35) 118.459 -DE/DX = 0.0 ! ! A38 A(19,18,35) 122.9746 -DE/DX = 0.0 ! ! A39 A(18,19,20) 119.9278 -DE/DX = 0.0 ! ! A40 A(3,20,15) 117.6907 -DE/DX = 0.0 ! ! A41 A(3,20,19) 119.9467 -DE/DX = 0.0 ! ! A42 A(15,20,19) 122.3215 -DE/DX = 0.0 ! ! A43 A(14,21,22) 127.8265 -DE/DX = 0.0 ! ! A44 A(14,21,36) 116.9914 -DE/DX = 0.0 ! ! A45 A(22,21,36) 115.1806 -DE/DX = 0.0 ! ! A46 A(1,22,9) 112.6563 -DE/DX = 0.0 ! ! A47 A(1,22,21) 125.511 -DE/DX = 0.0 ! ! A48 A(9,22,21) 121.7613 -DE/DX = 0.0 ! ! A49 A(1,23,24) 111.6576 -DE/DX = 0.0 ! ! A50 A(1,23,37) 120.2585 -DE/DX = 0.0 ! ! A51 A(24,23,37) 128.0823 -DE/DX = 0.0 ! ! A52 A(9,24,23) 114.4235 -DE/DX = 0.0 ! ! A53 A(9,24,25) 120.171 -DE/DX = 0.0 ! ! A54 A(23,24,25) 125.4029 -DE/DX = 0.0 ! ! A55 A(24,25,26) 121.6432 -DE/DX = 0.0 ! ! A56 A(24,25,30) 119.2149 -DE/DX = 0.0 ! ! A57 A(26,25,30) 119.1418 -DE/DX = 0.0 ! ! A58 A(25,26,27) 120.6448 -DE/DX = 0.0 ! ! A59 A(25,26,38) 120.804 -DE/DX = 0.0 ! ! A60 A(27,26,38) 118.5505 -DE/DX = 0.0 ! ! A61 A(26,27,28) 119.7337 -DE/DX = 0.0 ! ! A62 A(26,27,39) 120.2909 -DE/DX = 0.0 ! ! A63 A(28,27,39) 119.9753 -DE/DX = 0.0 ! ! A64 A(27,28,29) 120.092 -DE/DX = 0.0 ! ! A65 A(27,28,31) 119.899 -DE/DX = 0.0 ! ! A66 A(29,28,31) 120.009 -DE/DX = 0.0 ! ! A67 A(28,29,30) 119.6981 -DE/DX = 0.0 ! ! A68 A(28,29,40) 119.9527 -DE/DX = 0.0 ! ! A69 A(30,29,40) 120.3492 -DE/DX = 0.0 ! ! A70 A(25,30,29) 120.6894 -DE/DX = 0.0 ! ! A71 A(25,30,41) 119.0888 -DE/DX = 0.0 ! ! A72 A(29,30,41) 120.2218 -DE/DX = 0.0 ! ! A73 L(10,31,28,39,-1) 179.9848 -DE/DX = 0.0 ! ! A74 L(10,31,28,39,-2) 179.9879 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) -0.3543 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 176.6021 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) 0.0402 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.62 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -165.3249 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) -45.0018 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 73.847 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) 0.137 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.7166 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) -0.2669 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) 179.8039 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.2131 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) -178.3927 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.046 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.5416 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) 0.3189 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) -179.7484 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) 178.3052 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -1.7621 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) 102.1826 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -19.0766 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) -138.0643 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) -75.6059 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 163.1349 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) 44.1472 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) 0.5814 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -176.5048 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.5608 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9999 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.2754 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -55.8003 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -173.1846 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -174.8808 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 64.0435 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -53.3407 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -55.2893 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) -176.365 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 66.2508 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.5867 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -179.3485 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 114.4578 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -62.304 -DE/DX = 0.0 ! ! D43 D(21,14,15,16) -125.0553 -DE/DX = 0.0 ! ! D44 D(21,14,15,20) 58.1829 -DE/DX = 0.0 ! ! D45 D(4,14,21,22) 6.1568 -DE/DX = 0.0 ! ! D46 D(4,14,21,36) -173.3931 -DE/DX = 0.0 ! ! D47 D(13,14,21,22) -111.2426 -DE/DX = 0.0 ! ! D48 D(13,14,21,36) 69.2075 -DE/DX = 0.0 ! ! D49 D(15,14,21,22) 128.4679 -DE/DX = 0.0 ! ! D50 D(15,14,21,36) -51.0819 -DE/DX = 0.0 ! ! D51 D(14,15,16,17) -178.1643 -DE/DX = 0.0 ! ! D52 D(14,15,16,34) -1.7317 -DE/DX = 0.0 ! ! D53 D(20,15,16,17) -1.2849 -DE/DX = 0.0 ! ! D54 D(20,15,16,34) 175.1477 -DE/DX = 0.0 ! ! D55 D(14,15,20,3) 3.297 -DE/DX = 0.0 ! ! D56 D(14,15,20,19) -179.0364 -DE/DX = 0.0 ! ! D57 D(16,15,20,3) -173.5183 -DE/DX = 0.0 ! ! D58 D(16,15,20,19) 4.1483 -DE/DX = 0.0 ! ! D59 D(15,16,17,2) 179.9353 -DE/DX = 0.0 ! ! D60 D(15,16,17,18) -3.2884 -DE/DX = 0.0 ! ! D61 D(34,16,17,2) 3.3653 -DE/DX = 0.0 ! ! D62 D(34,16,17,18) -179.8584 -DE/DX = 0.0 ! ! D63 D(2,17,18,19) -178.1841 -DE/DX = 0.0 ! ! D64 D(2,17,18,35) 5.2034 -DE/DX = 0.0 ! ! D65 D(16,17,18,19) 5.0845 -DE/DX = 0.0 ! ! D66 D(16,17,18,35) -171.528 -DE/DX = 0.0 ! ! D67 D(17,18,19,20) -2.2245 -DE/DX = 0.0 ! ! D68 D(35,18,19,20) 174.2252 -DE/DX = 0.0 ! ! D69 D(18,19,20,3) 175.2444 -DE/DX = 0.0 ! ! D70 D(18,19,20,15) -2.3711 -DE/DX = 0.0 ! ! D71 D(14,21,22,1) 4.5449 -DE/DX = 0.0 ! ! D72 D(14,21,22,9) -178.7589 -DE/DX = 0.0 ! ! D73 D(36,21,22,1) -175.8983 -DE/DX = 0.0 ! ! D74 D(36,21,22,9) 0.7979 -DE/DX = 0.0 ! ! D75 D(1,23,24,9) 0.2848 -DE/DX = 0.0 ! ! D76 D(1,23,24,25) 179.6898 -DE/DX = 0.0 ! ! D77 D(37,23,24,9) -179.2542 -DE/DX = 0.0 ! ! D78 D(37,23,24,25) 0.1509 -DE/DX = 0.0 ! ! D79 D(9,24,25,26) -176.6073 -DE/DX = 0.0 ! ! D80 D(9,24,25,30) 3.4 -DE/DX = 0.0 ! ! D81 D(23,24,25,26) 4.0193 -DE/DX = 0.0 ! ! D82 D(23,24,25,30) -175.9734 -DE/DX = 0.0 ! ! D83 D(24,25,26,27) -179.848 -DE/DX = 0.0 ! ! D84 D(24,25,26,38) 0.4478 -DE/DX = 0.0 ! ! D85 D(30,25,26,27) 0.1447 -DE/DX = 0.0 ! ! D86 D(30,25,26,38) -179.5595 -DE/DX = 0.0 ! ! D87 D(24,25,30,29) 179.8633 -DE/DX = 0.0 ! ! D88 D(24,25,30,41) -0.0697 -DE/DX = 0.0 ! ! D89 D(26,25,30,29) -0.1296 -DE/DX = 0.0 ! ! D90 D(26,25,30,41) 179.9375 -DE/DX = 0.0 ! ! D91 D(25,26,27,28) -0.0524 -DE/DX = 0.0 ! ! D92 D(25,26,27,39) -179.9548 -DE/DX = 0.0 ! ! D93 D(38,26,27,28) 179.6584 -DE/DX = 0.0 ! ! D94 D(38,26,27,39) -0.2441 -DE/DX = 0.0 ! ! D95 D(26,27,28,29) -0.0568 -DE/DX = 0.0 ! ! D96 D(26,27,28,31) 179.9785 -DE/DX = 0.0 ! ! D97 D(39,27,28,29) 179.846 -DE/DX = 0.0 ! ! D98 D(39,27,28,31) -0.1187 -DE/DX = 0.0 ! ! D99 D(27,28,29,30) 0.0718 -DE/DX = 0.0 ! ! D100 D(27,28,29,40) -179.9674 -DE/DX = 0.0 ! ! D101 D(31,28,29,30) -179.9636 -DE/DX = 0.0 ! ! D102 D(31,28,29,40) -0.0027 -DE/DX = 0.0 ! ! D103 D(28,29,30,25) 0.0223 -DE/DX = 0.0 ! ! D104 D(28,29,30,41) 179.9545 -DE/DX = 0.0 ! ! D105 D(40,29,30,25) -179.9384 -DE/DX = 0.0 ! ! D106 D(40,29,30,41) -0.0062 -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 0.456196D+01 0.115954D+02 0.386780D+02 x 0.138766D+00 0.352707D+00 0.117651D+01 y -0.372787D+01 -0.947529D+01 -0.316062D+02 z 0.262589D+01 0.667434D+01 0.222632D+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 0.595105D+03 0.881855D+02 0.981196D+02 aniso 0.884335D+03 0.131045D+03 0.145807D+03 xx 0.220853D+03 0.327270D+02 0.364137D+02 yx -0.616783D+02 -0.913978D+01 -0.101694D+02 yy 0.490576D+03 0.726959D+02 0.808850D+02 zx 0.159789D+02 0.236783D+01 0.263456D+01 zy -0.257899D+03 -0.382167D+02 -0.425218D+02 zz 0.107389D+04 0.159134D+03 0.177060D+03 ---------------------------------------------------------------------- Dipole orientation: 16 3.85177663 17.81611361 0.26469807 9 -0.51656173 10.31332792 -9.90657767 9 5.58997219 18.58321379 -10.29470308 8 5.01811039 14.31459877 -3.51732927 1 3.22612035 14.00745381 -3.33501084 7 9.87834442 9.29820734 -7.30953460 7 9.38761482 12.90946009 -9.54813071 7 8.98546781 13.33119402 -7.05990035 7 3.27326589 21.97354023 -2.30052673 7 -0.82190722 34.59941524 3.20730670 6 9.91572269 10.47049984 -9.59517815 6 9.27825985 11.16067872 -5.76125892 6 8.27567923 15.79933381 -6.15141547 6 5.41502596 15.98285726 -5.55370487 6 3.79973119 15.23951603 -7.92017431 6 2.28838171 13.07208656 -7.85571167 6 0.92834340 12.40653211 -9.99635014 6 0.92632207 13.90771234 -12.16843540 6 2.48127531 16.00383256 -12.23424163 6 3.91051879 16.61465019 -10.16887501 6 4.68838023 18.60447553 -4.92325149 6 3.92912153 19.54407034 -2.60546188 6 2.94718689 20.47348214 1.77793851 6 2.73655392 22.52479010 0.11171276 6 1.97652577 25.10424192 0.82011328 6 1.53029411 25.77818882 3.34276319 6 0.81011239 28.21837744 3.96542292 6 0.52660634 30.03212770 2.05592657 6 0.97240500 29.37936033 -0.47340147 6 1.69082175 26.93495524 -1.07471808 6 -0.21694388 32.55130196 2.69066924 1 10.35570294 9.50560486 -11.34274691 1 9.03972798 11.04542008 -3.73713428 1 2.22139805 11.83068055 -6.22886758 1 -0.37827645 13.43188235 -13.68887534 1 4.73539051 19.97538411 -6.44743830 1 2.59469422 20.44313704 3.79097552 1 1.74911859 24.40669680 4.85002611 1 0.46903780 28.72829209 5.92068355 1 0.75273380 30.78641618 -1.94736629 1 2.03822638 26.41245774 -3.02497508 1 8.78172037 17.16512625 -7.60229525 1 9.31541223 16.21373848 -4.41595206 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.456196D+01 0.115954D+02 0.386780D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.456196D+01 0.115954D+02 0.386780D+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 0.595105D+03 0.881855D+02 0.981196D+02 aniso 0.884335D+03 0.131045D+03 0.145807D+03 xx 0.219040D+03 0.324584D+02 0.361149D+02 yx -0.400472D+02 -0.593438D+01 -0.660289D+01 yy 0.636449D+03 0.943120D+02 0.104936D+03 zx 0.323543D+02 0.479442D+01 0.533451D+01 zy 0.361173D+03 0.535204D+02 0.595494D+02 zz 0.929827D+03 0.137786D+03 0.153308D+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,2.1900686359,5.3499583553, 7.7227369277\F,-0.3465557016,7.4241371433,1.4505326756\F,2.9457764512, 10.1644996633,4.8101123296\O,2.7167946893,5.9274958875,5.0378319949\H, 1.7694418426,5.7400464099,4.9893935693\N,5.184290377,6.0783749751,1.63 52993772\N,4.918873839,8.1433980765,2.5229210691\N,4.7497642992,7.1926 607241,3.4696686001\N,1.8775295847,7.7220230924,8.7484601484\N,-0.0942 099511,9.1558403031,15.9517740452\C,5.1770541579,7.4244942531,1.445425 5157\C,4.9073958759,5.9717354432,2.9219350897\C,4.4096088734,7.5464388 787,4.8250974513\C,2.9078584526,7.3200509645,5.1325645004\C,2.00928579 01,8.1032335477,4.1163080493\C,1.1929272302,7.4018760654,3.2230225824\ C,0.4336356154,8.1132526738,2.3050816016\C,0.4101357794,9.5102180283,2 .2926502767\C,1.2489379728,10.1907778103,3.1539888111\C,2.043161314,9. 495838615,4.0242187783\C,2.5555937787,7.8407125405,6.4699449737\C,2.19 91995488,7.1185961886,7.5944604282\C,1.7582035802,5.4982968339,9.34733 49062\C,1.6371111879,6.8425129957,9.730232913\C,1.268094338,7.31633282 92,11.0736593894\C,1.0783294579,6.427245219,12.1406634911\C,0.72784332 61,6.8960116758,13.3971115028\C,0.5623118224,8.2723823669,13.604357512 \C,0.7519170182,9.170811943,12.5444847728\C,1.101778065,8.6915158434,1 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AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 2 hours 46 minutes 9.0 seconds. Elapsed time: 0 days 0 hours 41 minutes 34.5 seconds. File lengths (MBytes): RWF= 1417 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 12:50:27 2023.