Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_dmso.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_dmso.log Initial command: /opt/g16/l1.exe "/tmp/Gau-16211.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= 16213. 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 11-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=dmso) ---------------------------------------------------------------------- 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=21,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=21/2; 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=21,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=21/2; 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 -2.954 7.98544 6.67661 F -2.05924 10.78756 2.87714 F 2.31946 9.5757 -0.0935 O 1.10175 8.39392 4.37928 N 1.14795 11.13189 5.07081 N 2.16433 10.83215 5.92119 N 2.79271 12.45122 4.44769 N -0.47308 7.35025 6.48985 N 3.70951 4.2478 12.07598 C 3.11476 11.65526 5.50087 C 1.54891 12.08581 4.20045 C -0.08019 10.37547 5.11679 C -0.05295 9.16223 4.15191 C -1.33541 8.29295 4.36179 C -1.32294 7.07372 3.43975 C -1.45275 7.85849 5.79268 C -2.17914 7.30819 8.04709 C -0.85937 7.03461 7.77488 C 2.93437 4.72662 11.34426 C 0.11229 6.4501 8.70052 C -0.18656 6.28431 10.0615 C 0.73153 5.72075 10.92954 C 1.98598 5.30822 10.45346 C 2.29694 5.47513 9.09623 C 1.36986 6.03879 8.23535 C 0.03089 9.66053 2.71815 C 1.14651 9.36919 1.93192 C 1.23514 9.87071 0.64171 C 0.24488 10.66735 0.08549 C -0.87263 10.96541 0.85785 C -0.95862 10.46183 2.14554 H 4.08147 11.68422 5.98401 H 0.90337 12.47638 3.42412 H 1.02746 8.03368 5.27875 H -2.20554 8.91378 4.12494 H -2.72943 7.13268 8.96021 H -1.14626 6.61267 10.45015 H 0.49241 5.59917 11.98086 H 3.26699 5.15858 8.72732 H 1.60861 6.16222 7.18452 H 1.94454 8.76314 2.34169 H 0.35295 11.0427 -0.92554 H -1.67786 11.58369 0.47719 H -0.92019 11.03387 4.87997 H -0.19036 10.02865 6.14721 H -0.42745 6.47568 3.62255 H -2.20197 6.44677 3.60785 H -1.319 7.38354 2.39139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7468 estimate D2E/DX2 ! ! R2 R(1,17) 1.7139 estimate D2E/DX2 ! ! R3 R(2,31) 1.3611 estimate D2E/DX2 ! ! R4 R(3,28) 1.3429 estimate D2E/DX2 ! ! R5 R(4,13) 1.4055 estimate D2E/DX2 ! ! R6 R(4,34) 0.9718 estimate D2E/DX2 ! ! R7 R(5,6) 1.3587 estimate D2E/DX2 ! ! R8 R(5,11) 1.3521 estimate D2E/DX2 ! ! R9 R(5,12) 1.4431 estimate D2E/DX2 ! ! R10 R(6,10) 1.3257 estimate D2E/DX2 ! ! R11 R(7,10) 1.3588 estimate D2E/DX2 ! ! R12 R(7,11) 1.3197 estimate D2E/DX2 ! ! R13 R(8,16) 1.3054 estimate D2E/DX2 ! ! R14 R(8,18) 1.3785 estimate D2E/DX2 ! ! R15 R(9,19) 1.1686 estimate D2E/DX2 ! ! R16 R(10,32) 1.0811 estimate D2E/DX2 ! ! R17 R(11,33) 1.0826 estimate D2E/DX2 ! ! R18 R(12,13) 1.5504 estimate D2E/DX2 ! ! R19 R(12,44) 1.0932 estimate D2E/DX2 ! ! R20 R(12,45) 1.0928 estimate D2E/DX2 ! ! R21 R(13,14) 1.5635 estimate D2E/DX2 ! ! R22 R(13,26) 1.5202 estimate D2E/DX2 ! ! R23 R(14,15) 1.5287 estimate D2E/DX2 ! ! R24 R(14,16) 1.5 estimate D2E/DX2 ! ! R25 R(14,35) 1.0948 estimate D2E/DX2 ! ! R26 R(15,46) 1.0922 estimate D2E/DX2 ! ! R27 R(15,47) 1.0927 estimate D2E/DX2 ! ! R28 R(15,48) 1.0932 estimate D2E/DX2 ! ! R29 R(17,18) 1.375 estimate D2E/DX2 ! ! R30 R(17,36) 1.0805 estimate D2E/DX2 ! ! R31 R(18,20) 1.4638 estimate D2E/DX2 ! ! R32 R(19,23) 1.4252 estimate D2E/DX2 ! ! R33 R(20,21) 1.4032 estimate D2E/DX2 ! ! R34 R(20,25) 1.4025 estimate D2E/DX2 ! ! R35 R(21,22) 1.3835 estimate D2E/DX2 ! ! R36 R(21,37) 1.0862 estimate D2E/DX2 ! ! R37 R(22,23) 1.4037 estimate D2E/DX2 ! ! R38 R(22,38) 1.085 estimate D2E/DX2 ! ! R39 R(23,24) 1.4024 estimate D2E/DX2 ! ! R40 R(24,25) 1.385 estimate D2E/DX2 ! ! R41 R(24,39) 1.085 estimate D2E/DX2 ! ! R42 R(25,40) 1.0847 estimate D2E/DX2 ! ! R43 R(26,27) 1.3956 estimate D2E/DX2 ! ! R44 R(26,31) 1.3961 estimate D2E/DX2 ! ! R45 R(27,28) 1.3871 estimate D2E/DX2 ! ! R46 R(27,41) 1.0826 estimate D2E/DX2 ! ! R47 R(28,29) 1.3873 estimate D2E/DX2 ! ! R48 R(29,30) 1.3908 estimate D2E/DX2 ! ! R49 R(29,42) 1.0839 estimate D2E/DX2 ! ! R50 R(30,31) 1.3853 estimate D2E/DX2 ! ! R51 R(30,43) 1.0842 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2757 estimate D2E/DX2 ! ! A2 A(13,4,34) 106.8325 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.6751 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.0692 estimate D2E/DX2 ! ! A5 A(11,5,12) 129.9906 estimate D2E/DX2 ! ! A6 A(5,6,10) 101.5892 estimate D2E/DX2 ! ! A7 A(10,7,11) 101.9102 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.1296 estimate D2E/DX2 ! ! A9 A(6,10,7) 116.0724 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.0647 estimate D2E/DX2 ! ! A11 A(7,10,32) 122.8612 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.7464 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.6364 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.6155 estimate D2E/DX2 ! ! A15 A(5,12,13) 112.0483 estimate D2E/DX2 ! ! A16 A(5,12,44) 109.3492 estimate D2E/DX2 ! ! A17 A(5,12,45) 106.3912 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.4852 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.8916 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.5381 estimate D2E/DX2 ! ! A21 A(4,13,12) 109.9705 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.3811 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.6456 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.7025 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.3553 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.738 estimate D2E/DX2 ! ! A27 A(13,14,15) 110.842 estimate D2E/DX2 ! ! A28 A(13,14,16) 110.6871 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.9144 estimate D2E/DX2 ! ! A30 A(15,14,16) 110.1822 estimate D2E/DX2 ! ! A31 A(15,14,35) 109.1637 estimate D2E/DX2 ! ! A32 A(16,14,35) 107.9651 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.0261 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.9938 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6358 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.641 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.223 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2422 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.7676 estimate D2E/DX2 ! ! A40 A(1,16,14) 121.9315 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.2994 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7482 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.6447 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5961 estimate D2E/DX2 ! ! A45 A(8,18,17) 114.077 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.6649 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.2554 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.2744 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.1706 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5548 estimate D2E/DX2 ! ! A51 A(20,21,22) 121.02 estimate D2E/DX2 ! ! A52 A(20,21,37) 119.9648 estimate D2E/DX2 ! ! A53 A(22,21,37) 119.0103 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.9974 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.4879 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.5137 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1735 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3931 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4333 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.104 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.5095 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.3864 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8892 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.0334 estimate D2E/DX2 ! ! A65 A(24,25,40) 120.0764 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.464 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.4032 estimate D2E/DX2 ! ! A68 A(27,26,31) 117.0867 estimate D2E/DX2 ! ! A69 A(26,27,28) 119.9748 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.5302 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.489 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7774 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8824 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.3401 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.292 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.1115 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.5964 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2213 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6002 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1784 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3415 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.5687 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.085 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8824 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1476 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0551 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 179.5195 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.29 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.6017 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 64.5772 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -56.5987 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -176.9527 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.7072 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 175.3665 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.8801 estimate D2E/DX2 ! ! D11 D(6,5,11,33) 179.5618 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -174.845 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 5.5969 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -91.118 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.0345 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 28.9993 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 82.3132 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -40.5342 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -157.5694 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.3437 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.2026 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1562 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6936 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.6115 estimate D2E/DX2 ! ! D25 D(10,7,11,33) -179.8521 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.1978 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -179.7607 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.4327 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8772 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 52.051 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 173.6328 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -64.7367 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 174.2529 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -64.1653 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 57.4652 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -66.0042 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 55.5776 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 177.2081 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -57.6299 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 64.9424 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -177.1164 estimate D2E/DX2 ! ! D42 D(12,13,14,15) -178.9651 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -56.3928 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 61.5484 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 60.2371 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -177.1906 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -59.2494 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -2.598 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.9438 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 116.274 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.1842 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -122.7223 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.8194 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.8342 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 178.1167 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -61.6986 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.0309 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 55.2515 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 175.4363 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.5683 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.1493 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 57.0355 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 133.4131 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -47.0583 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -103.6311 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 75.8976 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 15.5029 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.9684 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.4679 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.8693 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 178.312 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.0894 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 171.2116 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -8.9622 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -9.4174 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 170.4088 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.4432 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -1.3658 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.3857 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.8053 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.535 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.0959 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.2959 estimate D2E/DX2 ! ! D84 D(21,20,25,40) 179.9268 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.1845 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.8294 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -179.0141 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.6308 estimate D2E/DX2 ! ! D89 D(21,22,23,19) -179.9699 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1117 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.3818 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.5366 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8818 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0445 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8738 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0066 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6336 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.919 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.292 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -177.5972 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 1.5184 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.0075 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.1081 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -1.6927 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 177.48 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.232 estimate D2E/DX2 ! ! D108 D(27,26,31,30) -0.0592 estimate D2E/DX2 ! ! D109 D(26,27,28,3) 179.9786 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0848 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.8715 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.0223 estimate D2E/DX2 ! ! D113 D(3,28,29,30) -179.9876 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.1003 estimate D2E/DX2 ! ! D115 D(27,28,29,30) -0.0939 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.7934 estimate D2E/DX2 ! ! D117 D(28,29,30,31) 0.0267 estimate D2E/DX2 ! ! D118 D(28,29,30,43) 179.9376 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.8589 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.0521 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.2365 estimate D2E/DX2 ! ! D122 D(29,30,31,26) 0.0499 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.6767 estimate D2E/DX2 ! ! D124 D(43,30,31,26) -179.8632 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.954004 7.985444 6.676614 2 9 0 -2.059239 10.787560 2.877136 3 9 0 2.319464 9.575697 -0.093496 4 8 0 1.101754 8.393924 4.379280 5 7 0 1.147949 11.131894 5.070808 6 7 0 2.164333 10.832154 5.921190 7 7 0 2.792707 12.451221 4.447688 8 7 0 -0.473075 7.350254 6.489852 9 7 0 3.709514 4.247798 12.075980 10 6 0 3.114762 11.655263 5.500873 11 6 0 1.548909 12.085806 4.200453 12 6 0 -0.080194 10.375473 5.116792 13 6 0 -0.052953 9.162230 4.151911 14 6 0 -1.335409 8.292948 4.361790 15 6 0 -1.322941 7.073723 3.439749 16 6 0 -1.452748 7.858486 5.792680 17 6 0 -2.179140 7.308187 8.047090 18 6 0 -0.859368 7.034612 7.774875 19 6 0 2.934370 4.726616 11.344256 20 6 0 0.112293 6.450095 8.700522 21 6 0 -0.186559 6.284309 10.061502 22 6 0 0.731530 5.720751 10.929537 23 6 0 1.985984 5.308220 10.453462 24 6 0 2.296939 5.475125 9.096227 25 6 0 1.369863 6.038788 8.235351 26 6 0 0.030886 9.660529 2.718150 27 6 0 1.146515 9.369188 1.931916 28 6 0 1.235140 9.870705 0.641706 29 6 0 0.244882 10.667348 0.085491 30 6 0 -0.872626 10.965413 0.857852 31 6 0 -0.958623 10.461832 2.145543 32 1 0 4.081466 11.684220 5.984009 33 1 0 0.903367 12.476379 3.424120 34 1 0 1.027458 8.033681 5.278748 35 1 0 -2.205545 8.913784 4.124942 36 1 0 -2.729430 7.132683 8.960205 37 1 0 -1.146264 6.612672 10.450146 38 1 0 0.492414 5.599166 11.980863 39 1 0 3.266991 5.158580 8.727324 40 1 0 1.608610 6.162220 7.184525 41 1 0 1.944538 8.763143 2.341688 42 1 0 0.352947 11.042695 -0.925544 43 1 0 -1.677855 11.583692 0.477190 44 1 0 -0.920191 11.033867 4.879969 45 1 0 -0.190364 10.028651 6.147211 46 1 0 -0.427451 6.475676 3.622546 47 1 0 -2.201968 6.446770 3.607845 48 1 0 -1.318997 7.383537 2.391392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805049 0.000000 3 F 8.727701 5.428288 0.000000 4 O 4.679078 4.240024 4.783841 0.000000 5 N 5.413389 3.900874 5.519441 2.824327 0.000000 6 N 5.905235 5.206420 6.146478 3.074333 1.358687 7 N 7.611568 5.364306 5.395827 4.396096 2.198666 8 N 2.567753 5.232849 7.489415 2.832640 4.352264 9 N 9.355513 12.675399 13.357204 9.123046 10.150115 10 C 7.188871 5.865764 6.021134 3.993307 2.080198 11 C 6.574235 4.056519 5.033130 3.723160 1.352122 12 C 4.050193 3.017034 5.791813 2.422284 1.443129 13 C 4.021821 2.879572 4.880860 1.405468 2.483166 14 C 2.841271 2.991858 5.903653 2.439317 3.837888 15 C 3.737499 3.827696 5.657809 2.916298 5.023386 16 C 1.746776 4.177045 7.198991 2.968143 4.242632 17 C 1.713854 6.232884 9.573306 5.039437 5.877798 18 C 2.549070 6.285870 8.858518 4.150156 5.303680 19 C 8.190225 11.548303 12.438403 8.081987 9.141938 20 C 3.981919 7.578983 9.590399 4.840520 6.013871 21 C 4.691490 8.683393 10.965280 6.196602 7.084280 22 C 6.066247 9.914742 11.785135 7.084404 7.986149 23 C 6.770199 10.187625 11.382482 6.870161 7.974362 24 C 6.303065 9.266895 10.063111 5.674279 7.037273 25 C 4.991488 7.938516 9.098415 4.526349 6.000276 26 C 5.233060 2.379937 3.626312 2.347424 2.991278 27 C 6.421928 3.630713 2.349627 2.634907 3.599969 28 C 7.584408 4.085426 1.342874 4.020962 4.605990 29 C 7.801819 3.621699 2.351091 4.933489 5.087703 30 C 6.860783 2.348870 3.609129 4.786563 4.675408 31 C 5.535761 1.361133 4.067479 3.675728 3.666579 32 H 7.978627 6.940095 6.669827 4.720157 3.121622 33 H 6.754741 3.453742 4.774192 4.197395 2.139870 34 H 4.220000 4.783230 5.736558 0.971770 3.107520 35 H 2.816565 2.255984 6.221660 3.357554 4.130447 36 H 2.447943 7.128184 10.650312 6.103571 6.793759 37 H 4.403632 8.695613 11.487348 6.714302 7.390809 38 H 6.760708 10.784628 12.842938 8.121948 8.876354 39 H 7.134238 9.709729 9.910378 5.836196 7.317167 40 H 4.939592 7.307564 8.070113 3.620332 5.420117 41 H 6.587269 4.518318 2.594404 2.235708 3.700491 42 H 8.836035 4.510445 2.590671 5.976442 6.049481 43 H 7.280714 2.557151 4.509577 5.755619 5.412081 44 H 4.081325 2.317205 6.112036 3.362774 2.079238 45 H 3.477451 3.842138 6.741723 2.732669 2.041291 46 H 4.241486 4.670194 5.564588 2.567253 5.124423 47 H 3.514316 4.404176 6.628232 3.911662 5.942440 48 H 4.625869 3.517283 4.921243 3.291294 5.226402 6 7 8 9 10 6 N 0.000000 7 N 2.277595 0.000000 8 N 4.404875 6.391841 0.000000 9 N 9.144549 11.239552 7.637022 0.000000 10 C 1.325704 1.358848 5.690673 9.922515 0.000000 11 C 2.216151 1.319730 5.635177 11.319298 2.080470 12 C 2.427656 3.606936 3.345385 10.017015 3.463109 13 C 3.291710 4.359212 2.987596 10.054783 4.250803 14 C 4.596465 5.860030 2.482124 10.065943 5.692688 15 C 5.696001 6.846312 3.178344 10.387297 6.703130 16 C 4.684281 6.397352 1.305415 8.897521 5.946664 17 C 5.983607 8.007856 2.310285 7.763645 7.307920 18 C 5.196176 7.331267 1.378454 6.865895 6.505014 19 C 8.202451 10.356266 6.485322 1.168561 9.065529 20 C 5.580143 7.828456 2.457642 5.402206 6.807815 21 C 6.584206 8.855605 3.738317 4.835792 7.781080 22 C 7.298144 9.568806 4.880282 3.514585 8.388601 23 C 7.147527 9.367101 5.091864 2.593765 8.129405 24 C 6.228660 8.397655 4.240551 3.518612 7.196493 25 C 5.381717 7.582227 2.857119 4.840666 6.485895 26 C 4.022905 4.290329 4.451638 11.419236 4.607906 27 C 4.369271 4.305576 5.241560 11.649019 4.673071 28 C 5.446167 4.854954 6.593291 12.980071 5.507189 29 C 6.145473 5.357460 7.248063 14.035175 6.207942 30 C 5.905783 5.341275 6.704360 13.855279 6.158961 31 C 4.913807 4.830116 5.365696 12.610286 5.410636 32 H 2.098895 2.146968 6.307375 9.620334 1.081099 33 H 3.244822 2.148937 6.129475 12.265345 3.142833 34 H 3.088150 4.829226 2.045836 8.229745 4.185933 35 H 5.099263 6.131896 3.322481 10.953463 6.141218 36 H 6.846212 8.896272 3.352778 7.713016 8.159368 37 H 7.019653 9.253845 4.084255 5.640438 8.251022 38 H 8.179188 10.439863 5.843773 3.490698 9.248962 39 H 6.424927 8.468934 4.878300 3.498406 7.255346 40 H 4.869613 6.960165 2.495477 5.657309 5.939419 41 H 4.140284 4.330883 5.004835 10.874738 4.440071 42 H 7.085423 6.066959 8.324934 15.049146 7.021517 43 H 6.705547 6.041803 7.451550 14.743508 6.943464 44 H 3.261766 3.997671 4.044829 10.920965 4.129467 45 H 2.498259 4.201897 2.714984 9.153011 3.739984 46 H 5.565969 6.837939 2.998068 9.671529 6.550077 47 H 6.606644 7.855288 3.480132 10.558902 7.679816 48 H 6.040366 6.842213 4.184981 11.353855 6.897444 11 12 13 14 15 11 C 0.000000 12 C 2.533553 0.000000 13 C 3.334009 1.550386 0.000000 14 C 4.767713 2.546076 1.563456 0.000000 15 C 5.826420 3.906206 2.545959 1.528668 0.000000 16 C 5.423593 2.945497 2.520178 1.499991 2.483745 17 C 7.177786 4.732913 4.809425 3.906798 4.692083 18 C 6.640094 4.339801 4.278193 3.668675 4.360017 19 C 10.349449 8.931881 8.962622 8.927741 9.279808 20 C 7.353620 5.318718 5.298381 4.931181 5.488583 21 C 8.427402 6.418652 6.574462 6.151520 6.764773 22 C 9.298527 7.490884 7.641689 7.350084 7.883420 23 C 9.231838 7.643703 7.662911 7.553060 7.953500 24 C 8.260100 6.745374 6.600227 6.599165 6.903245 25 C 7.271787 5.534881 5.334302 5.234903 5.596435 26 C 3.222357 2.505388 1.520198 2.537438 3.007510 27 C 3.562049 3.558210 2.531785 3.636279 3.693363 28 C 4.203547 4.691619 3.805609 4.789161 4.711256 29 C 4.543723 5.050233 4.346246 5.140217 5.159773 30 C 4.276926 4.372019 3.843717 4.431007 4.691932 31 C 3.625971 3.099583 2.556309 3.123744 3.645131 32 H 3.123490 4.447954 5.177880 6.593546 7.545698 33 H 1.082573 2.871644 3.525310 4.836573 5.843405 34 H 4.225441 2.595595 1.926311 2.547778 3.134934 35 H 4.915623 2.763588 2.167050 1.094838 2.152743 36 H 8.092765 5.683833 5.865346 4.943170 5.697115 37 H 8.733717 6.613610 6.882103 6.318796 7.027763 38 H 10.184668 8.381913 8.618894 8.285389 8.855533 39 H 8.451676 7.173253 6.927167 7.075608 7.259042 40 H 6.633033 4.987893 4.577947 4.601639 4.842332 41 H 3.827743 3.794779 2.725096 3.880715 3.838788 42 H 5.366027 6.094475 5.429683 6.194155 6.133280 43 H 4.952455 5.053535 4.691200 5.102586 5.407637 44 H 2.768533 1.093235 2.187509 2.820204 4.233105 45 H 3.323676 1.092788 2.179631 2.740715 4.164695 46 H 5.976080 4.190677 2.763702 2.161793 1.092235 47 H 6.798455 4.713126 3.505424 2.174335 1.092710 48 H 5.797320 4.232507 2.804647 2.170200 1.093185 16 17 18 19 20 16 C 0.000000 17 C 2.431633 0.000000 18 C 2.227098 1.375043 0.000000 19 C 7.737920 6.609372 5.697348 0.000000 20 C 3.590051 2.532580 1.463765 4.233654 0.000000 21 C 4.722723 3.012733 2.498858 3.716458 1.403233 22 C 5.977314 4.393228 3.769493 2.452101 2.425676 23 C 6.328635 5.209487 4.272152 1.425206 2.808451 24 C 5.536604 4.949352 3.760352 2.453613 2.424835 25 C 4.152719 3.773889 2.484587 3.719512 1.402512 26 C 3.860215 6.230195 5.767015 10.352943 6.789867 27 C 4.893249 7.259687 6.604088 10.646222 7.443436 28 C 6.148683 8.547720 7.956914 11.995566 8.826430 29 C 6.583590 8.974793 8.575708 13.010974 9.592787 30 C 5.860210 8.171134 7.955915 12.782037 9.103056 31 C 4.508124 6.801720 6.591287 11.518004 7.759423 32 H 6.730555 7.912089 7.016972 8.857558 7.108435 33 H 5.699675 7.588406 7.186733 11.265538 8.048746 34 H 2.538945 4.297945 3.284646 7.166825 3.879924 35 H 2.112275 4.238146 4.320358 9.801510 5.690173 36 H 3.491407 1.080463 2.216248 6.599355 2.934067 37 H 4.830939 2.706520 2.723494 4.583472 2.161384 38 H 6.868900 5.052972 4.645229 2.670161 3.410163 39 H 6.178800 5.894393 4.631792 2.673119 3.408937 40 H 3.766492 4.050223 2.683374 4.595863 2.149438 41 H 4.926388 7.188409 6.353678 9.915621 7.010141 42 H 7.650768 10.043215 9.655658 14.039394 10.668226 43 H 6.494788 8.708307 8.638302 13.652298 9.858075 44 H 3.346596 5.049386 4.937431 9.819677 6.055874 45 H 2.535532 3.868552 3.472913 8.055111 4.406479 46 H 2.769996 4.830950 4.211983 8.601503 5.106645 47 H 2.706987 4.522108 4.417270 9.444202 5.593851 48 H 3.436892 5.721227 5.414323 10.261780 6.536438 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413778 1.403739 0.000000 24 C 2.784654 2.423193 1.402368 0.000000 25 C 2.411961 2.786980 2.415233 1.385025 0.000000 26 C 8.085231 9.134529 9.088457 7.958170 6.734194 27 C 8.796802 9.718050 9.476968 8.234959 7.132653 28 C 10.179195 11.104738 10.846686 9.587881 8.506773 29 C 10.904952 11.928914 11.800276 10.600164 9.439776 30 C 10.348459 11.468157 11.500053 10.395202 9.150294 31 C 8.983885 10.123883 10.210384 9.153029 7.878510 32 H 8.000064 8.440573 8.063525 7.171004 6.655241 33 H 9.142456 10.099471 10.097832 9.117697 8.050350 34 H 5.235349 6.112989 5.926599 4.767697 3.583063 35 H 6.799499 8.069968 8.403521 7.537268 6.159919 36 H 2.898066 4.224934 5.271965 5.294373 4.304210 37 H 1.086232 2.133413 3.393020 3.870757 3.400817 38 H 2.148109 1.085010 2.156004 3.404823 3.871956 39 H 3.869665 3.405046 2.154744 1.085030 2.148464 40 H 3.393307 3.871599 3.399658 2.144878 1.084652 41 H 8.383419 9.191229 8.816977 7.520575 6.518253 42 H 11.985345 13.000360 12.846509 11.628105 10.487860 43 H 11.052894 12.224188 12.342255 11.287222 10.011174 44 H 7.067164 8.219164 8.502512 7.682862 6.438459 45 H 5.416806 6.502194 6.750019 5.968079 4.765883 46 H 6.446302 7.436751 7.338190 6.195530 4.969827 47 H 6.762984 7.920839 8.105412 7.162862 5.859884 48 H 7.830792 8.936970 8.956942 7.853142 6.571923 26 27 28 29 30 26 C 0.000000 27 C 1.395590 0.000000 28 C 2.409569 1.387089 0.000000 29 C 2.826725 2.430524 1.387309 0.000000 30 C 2.445356 2.788992 2.384907 1.390758 0.000000 31 C 1.396099 2.381410 2.724620 2.394676 1.385329 32 H 5.582863 5.512964 6.319067 7.109565 7.164998 33 H 3.031275 3.455493 3.826413 3.853912 3.467405 34 H 3.193188 3.605418 4.991988 5.875249 5.634687 35 H 2.745599 4.031509 4.988682 5.039518 4.081633 36 H 7.278228 8.331972 9.613116 10.005046 9.153451 37 H 8.393979 9.242048 10.606194 11.216138 10.537236 38 H 10.124501 10.752779 12.139776 12.932425 12.425028 39 H 8.176191 8.270623 9.576521 10.684613 10.619997 40 H 5.888623 6.171554 7.529995 8.517759 8.321898 41 H 2.146879 1.082610 2.149390 3.406648 3.871456 42 H 3.910321 3.405210 2.146648 1.083861 2.165295 43 H 3.411782 3.872638 3.383331 2.165648 1.084235 44 H 2.732044 3.966541 4.895025 4.947600 4.022981 45 H 3.455854 4.471113 5.689252 6.110796 5.414824 46 H 3.342349 3.702433 4.814129 5.525659 5.291451 47 H 4.013158 4.749906 5.686389 6.017253 5.454149 48 H 2.667142 3.198856 3.971275 4.306543 3.921840 31 32 33 34 35 31 C 0.000000 32 H 6.452174 0.000000 33 H 3.026577 4.157025 0.000000 34 H 4.433668 4.811527 4.815871 0.000000 35 H 2.805225 7.117440 4.780018 3.543749 0.000000 36 H 7.788364 8.715649 8.508851 5.336584 5.179435 37 H 9.155199 8.543778 9.378118 5.786855 6.813619 38 H 11.067274 9.266684 10.985572 7.150628 8.943219 39 H 9.449875 7.125526 9.341353 5.017409 8.076641 40 H 7.104132 6.168366 7.382860 2.733512 5.610698 41 H 3.369326 5.134750 4.005473 3.162194 4.519500 42 H 3.389571 7.877521 4.612807 6.928374 6.048599 43 H 2.135244 7.968999 4.017959 6.555628 4.551149 44 H 2.793884 5.163181 2.743301 3.599094 2.591708 45 H 4.097708 4.584329 3.821367 2.493436 3.064874 46 H 4.284054 7.282566 6.149706 2.699471 3.059149 47 H 4.450276 8.518132 6.784766 3.967291 2.520627 48 H 3.109053 7.782530 5.651767 3.776952 2.476453 36 37 38 39 40 36 H 0.000000 37 H 2.235341 0.000000 38 H 4.675075 2.460804 0.000000 39 H 6.317308 4.955736 4.298594 0.000000 40 H 4.786797 4.296105 4.956590 2.477448 0.000000 41 H 8.264935 8.940060 10.248566 7.451047 5.507333 42 H 11.068752 12.299555 14.008098 11.674430 9.548243 43 H 9.637367 11.155872 13.147590 11.567121 9.229385 44 H 5.927977 7.115121 9.052852 8.176407 5.953046 45 H 4.769321 5.576550 7.356495 6.505988 4.388806 46 H 5.849903 6.866701 8.454341 6.437577 4.114790 47 H 5.421849 6.925252 8.836603 7.601185 5.233939 48 H 6.723210 8.097381 9.920844 8.131774 5.747749 41 42 43 44 45 41 H 0.000000 42 H 4.290026 0.000000 43 H 4.955157 2.526756 0.000000 44 H 4.450363 5.943479 4.501203 0.000000 45 H 4.543272 7.165706 6.064645 1.774545 0.000000 46 H 3.535454 6.492442 6.127691 4.754052 4.365063 47 H 4.915511 6.942747 6.038515 4.929778 4.829576 48 H 3.543507 5.214106 4.629714 4.435873 4.730393 46 47 48 46 H 0.000000 47 H 1.774813 0.000000 48 H 1.770538 1.771138 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375730 0.0722916 0.0647902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.1932003684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3604 144. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1139. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2340 1310. Error on total polarization charges = 0.01022 SCF Done: E(RM06L) = -1795.28902753 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58874 -24.54243 -24.53349 -18.99402 -14.28293 Alpha occ. eigenvalues -- -14.21834 -14.21046 -14.19781 -14.18796 -10.15767 Alpha occ. eigenvalues -- -10.15471 -10.15252 -10.14466 -10.13038 -10.11932 Alpha occ. eigenvalues -- -10.11715 -10.11437 -10.11402 -10.10972 -10.10665 Alpha occ. eigenvalues -- -10.10184 -10.09765 -10.09440 -10.09338 -10.09293 Alpha occ. eigenvalues -- -10.08652 -10.08584 -10.08362 -10.08339 -10.08000 Alpha occ. eigenvalues -- -10.06371 -7.94281 -5.85426 -5.85010 -5.84623 Alpha occ. eigenvalues -- -1.21230 -1.20859 -1.04695 -1.01672 -0.94874 Alpha occ. eigenvalues -- -0.87815 -0.87388 -0.84638 -0.84535 -0.81395 Alpha occ. eigenvalues -- -0.79493 -0.78108 -0.76985 -0.74655 -0.73531 Alpha occ. eigenvalues -- -0.72635 -0.70875 -0.70000 -0.64356 -0.63176 Alpha occ. eigenvalues -- -0.61334 -0.59967 -0.59563 -0.58991 -0.57388 Alpha occ. eigenvalues -- -0.56270 -0.55859 -0.52998 -0.52668 -0.50966 Alpha occ. eigenvalues -- -0.50495 -0.50216 -0.48950 -0.47995 -0.46821 Alpha occ. eigenvalues -- -0.45736 -0.44761 -0.43978 -0.43708 -0.42986 Alpha occ. eigenvalues -- -0.42718 -0.42242 -0.41663 -0.41116 -0.40717 Alpha occ. eigenvalues -- -0.40300 -0.40093 -0.39653 -0.39251 -0.39081 Alpha occ. eigenvalues -- -0.38217 -0.37816 -0.37544 -0.36867 -0.35397 Alpha occ. eigenvalues -- -0.35137 -0.34873 -0.34414 -0.33821 -0.33469 Alpha occ. eigenvalues -- -0.33041 -0.32853 -0.32602 -0.31468 -0.31182 Alpha occ. eigenvalues -- -0.30813 -0.30463 -0.28360 -0.27589 -0.26822 Alpha occ. eigenvalues -- -0.26507 -0.25723 -0.25348 -0.25310 -0.24691 Alpha occ. eigenvalues -- -0.23841 -0.22251 -0.21516 Alpha virt. eigenvalues -- -0.09038 -0.06123 -0.04822 -0.04308 -0.02896 Alpha virt. eigenvalues -- -0.02319 -0.01147 0.00058 0.00174 0.01958 Alpha virt. eigenvalues -- 0.05889 0.06794 0.07301 0.08366 0.08944 Alpha virt. eigenvalues -- 0.09947 0.10150 0.11426 0.11542 0.11735 Alpha virt. eigenvalues -- 0.12656 0.12845 0.13191 0.14006 0.14621 Alpha virt. eigenvalues -- 0.14827 0.15046 0.15484 0.16002 0.16282 Alpha virt. eigenvalues -- 0.17086 0.17253 0.17628 0.18561 0.19518 Alpha virt. eigenvalues -- 0.20285 0.20567 0.20898 0.21559 0.21897 Alpha virt. eigenvalues -- 0.22842 0.23796 0.24478 0.24755 0.25649 Alpha virt. eigenvalues -- 0.26794 0.28338 0.28623 0.28886 0.29973 Alpha virt. eigenvalues -- 0.31287 0.31447 0.32442 0.33431 0.34662 Alpha virt. eigenvalues -- 0.36261 0.37034 0.38079 0.38193 0.38978 Alpha virt. eigenvalues -- 0.40216 0.41926 0.43526 0.44908 0.46808 Alpha virt. eigenvalues -- 0.47319 0.48092 0.49053 0.49500 0.50077 Alpha virt. eigenvalues -- 0.50514 0.51533 0.52007 0.52094 0.52739 Alpha virt. eigenvalues -- 0.53559 0.53681 0.53907 0.54558 0.54963 Alpha virt. eigenvalues -- 0.55429 0.55830 0.56112 0.56752 0.57087 Alpha virt. eigenvalues -- 0.57117 0.57444 0.57771 0.58517 0.58589 Alpha virt. eigenvalues -- 0.58678 0.59393 0.59977 0.60369 0.60863 Alpha virt. eigenvalues -- 0.61878 0.62026 0.62802 0.63869 0.63988 Alpha virt. eigenvalues -- 0.64226 0.64748 0.64915 0.65401 0.67235 Alpha virt. eigenvalues -- 0.68604 0.68697 0.69547 0.70323 0.71282 Alpha virt. eigenvalues -- 0.71473 0.72096 0.72732 0.73746 0.74519 Alpha virt. eigenvalues -- 0.75356 0.75674 0.76076 0.76355 0.77001 Alpha virt. eigenvalues -- 0.77534 0.77838 0.78362 0.78729 0.79553 Alpha virt. eigenvalues -- 0.79978 0.80190 0.80284 0.80952 0.81762 Alpha virt. eigenvalues -- 0.81855 0.82690 0.83095 0.83960 0.84441 Alpha virt. eigenvalues -- 0.84671 0.85261 0.85853 0.86352 0.86631 Alpha virt. eigenvalues -- 0.87031 0.87372 0.88090 0.88363 0.89512 Alpha virt. eigenvalues -- 0.90442 0.91168 0.91954 0.92504 0.92926 Alpha virt. eigenvalues -- 0.94268 0.94437 0.95176 0.96990 0.97010 Alpha virt. eigenvalues -- 0.98723 0.99098 1.00609 1.00902 1.01394 Alpha virt. eigenvalues -- 1.03577 1.04074 1.05368 1.07302 1.08830 Alpha virt. eigenvalues -- 1.09017 1.10248 1.10508 1.10925 1.12773 Alpha virt. eigenvalues -- 1.13429 1.13925 1.15627 1.16168 1.16720 Alpha virt. eigenvalues -- 1.17522 1.18964 1.19412 1.20158 1.20310 Alpha virt. eigenvalues -- 1.21073 1.22579 1.23432 1.25711 1.25992 Alpha virt. eigenvalues -- 1.26901 1.27204 1.27849 1.28382 1.29354 Alpha virt. eigenvalues -- 1.30188 1.31587 1.32540 1.33054 1.33285 Alpha virt. eigenvalues -- 1.33598 1.33793 1.34215 1.34394 1.35387 Alpha virt. eigenvalues -- 1.36120 1.37118 1.38334 1.38874 1.39782 Alpha virt. eigenvalues -- 1.41043 1.42313 1.43032 1.44121 1.44905 Alpha virt. eigenvalues -- 1.46088 1.46418 1.47379 1.48447 1.48888 Alpha virt. eigenvalues -- 1.49967 1.51206 1.51748 1.53585 1.53969 Alpha virt. eigenvalues -- 1.54900 1.56252 1.58721 1.61149 1.61319 Alpha virt. eigenvalues -- 1.61800 1.64401 1.65702 1.67492 1.67691 Alpha virt. eigenvalues -- 1.68997 1.72584 1.72854 1.73560 1.73997 Alpha virt. eigenvalues -- 1.75321 1.75770 1.76677 1.77399 1.78303 Alpha virt. eigenvalues -- 1.78603 1.79323 1.80107 1.80876 1.81190 Alpha virt. eigenvalues -- 1.81989 1.82320 1.83144 1.84615 1.85033 Alpha virt. eigenvalues -- 1.85819 1.86393 1.86663 1.88226 1.88477 Alpha virt. eigenvalues -- 1.89313 1.90307 1.90961 1.91459 1.91832 Alpha virt. eigenvalues -- 1.92131 1.92211 1.92590 1.93099 1.93841 Alpha virt. eigenvalues -- 1.94590 1.96043 1.96286 1.96577 1.97549 Alpha virt. eigenvalues -- 1.98116 1.99688 2.01186 2.01212 2.02944 Alpha virt. eigenvalues -- 2.03694 2.04503 2.04979 2.06097 2.06587 Alpha virt. eigenvalues -- 2.07362 2.08002 2.08670 2.09056 2.10808 Alpha virt. eigenvalues -- 2.10888 2.11913 2.13049 2.14650 2.15124 Alpha virt. eigenvalues -- 2.16061 2.17362 2.20596 2.21632 2.22628 Alpha virt. eigenvalues -- 2.23076 2.24596 2.24738 2.26453 2.26744 Alpha virt. eigenvalues -- 2.27195 2.27740 2.28875 2.29971 2.30209 Alpha virt. eigenvalues -- 2.30813 2.32290 2.32958 2.33520 2.34105 Alpha virt. eigenvalues -- 2.36004 2.36135 2.36533 2.37097 2.37740 Alpha virt. eigenvalues -- 2.39700 2.40240 2.40994 2.41644 2.41789 Alpha virt. eigenvalues -- 2.42617 2.44319 2.45066 2.46587 2.47367 Alpha virt. eigenvalues -- 2.48163 2.49252 2.49943 2.50449 2.51160 Alpha virt. eigenvalues -- 2.52544 2.53369 2.53642 2.55392 2.56151 Alpha virt. eigenvalues -- 2.57628 2.58300 2.58863 2.59681 2.61113 Alpha virt. eigenvalues -- 2.61364 2.62023 2.63028 2.63959 2.64393 Alpha virt. eigenvalues -- 2.65350 2.66377 2.66944 2.67291 2.68108 Alpha virt. eigenvalues -- 2.69161 2.71145 2.71465 2.72819 2.73265 Alpha virt. eigenvalues -- 2.74885 2.76816 2.77994 2.78573 2.78889 Alpha virt. eigenvalues -- 2.80230 2.81755 2.82896 2.84729 2.85276 Alpha virt. eigenvalues -- 2.86088 2.86112 2.87705 2.90114 2.92118 Alpha virt. eigenvalues -- 2.93145 2.94487 2.96360 2.96894 2.98355 Alpha virt. eigenvalues -- 3.00077 3.01326 3.06371 3.08521 3.10323 Alpha virt. eigenvalues -- 3.10809 3.11416 3.12516 3.13365 3.17175 Alpha virt. eigenvalues -- 3.18290 3.22240 3.22599 3.24934 3.26751 Alpha virt. eigenvalues -- 3.30698 3.31113 3.31474 3.34534 3.38626 Alpha virt. eigenvalues -- 3.40950 3.42891 3.44184 3.46528 3.49459 Alpha virt. eigenvalues -- 3.49988 3.51336 3.51810 3.52407 3.54445 Alpha virt. eigenvalues -- 3.57349 3.58330 3.65922 3.81261 3.86293 Alpha virt. eigenvalues -- 3.86341 4.02640 4.11972 4.14065 4.14320 Alpha virt. eigenvalues -- 4.17527 4.18619 4.21405 4.22997 4.23220 Alpha virt. eigenvalues -- 4.26731 4.30505 4.33281 4.35015 4.39180 Alpha virt. eigenvalues -- 4.41004 4.46314 4.48660 4.51193 4.52310 Alpha virt. eigenvalues -- 4.53413 4.55737 4.61795 4.72624 4.73299 Alpha virt. eigenvalues -- 4.76881 4.84425 4.95214 5.00305 5.35382 Alpha virt. eigenvalues -- 5.78227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326566 -0.000065 0.000000 -0.000361 -0.000022 -0.000002 2 F -0.000065 9.154358 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.144407 0.000000 -0.000000 -0.000000 4 O -0.000361 0.000018 0.000000 8.280163 -0.002243 0.002636 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.740818 0.275163 6 N -0.000002 -0.000001 -0.000000 0.002636 0.275163 6.829168 7 N -0.000000 -0.000000 0.000000 -0.000071 -0.082476 -0.068773 8 N -0.077882 -0.000000 0.000000 -0.012025 -0.000014 -0.000029 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000346 -0.121136 0.460150 11 C -0.000000 0.000020 -0.000001 0.000871 0.374739 -0.105397 12 C 0.000761 -0.005358 0.000000 -0.056004 0.233549 -0.050287 13 C 0.001845 0.001142 -0.000034 0.217334 -0.052899 -0.001797 14 C -0.060023 -0.006934 0.000000 -0.049687 0.003730 -0.000007 15 C 0.001058 -0.000074 -0.000000 -0.004937 -0.000089 0.000000 16 C 0.292090 0.000245 -0.000000 -0.007419 0.000006 -0.000037 17 C 0.307106 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086315 0.000000 -0.000000 0.000403 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002398 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000247 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000049 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000233 -0.055499 0.003246 -0.050303 -0.003188 0.000033 27 C 0.000003 0.003009 -0.033403 -0.007680 0.000313 0.000043 28 C 0.000000 -0.000076 0.256276 0.000550 -0.000020 0.000001 29 C 0.000000 0.002991 -0.038937 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040084 0.003180 -0.000070 0.000003 0.000001 31 C -0.000013 0.251955 0.000135 0.002235 -0.000767 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005013 -0.046408 33 H -0.000000 -0.000040 -0.000001 0.000027 -0.043056 0.002947 34 H 0.000743 0.000002 0.000000 0.281701 -0.000789 0.002691 35 H -0.004973 0.014095 -0.000000 0.003378 -0.000034 -0.000002 36 H -0.028865 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000028 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000018 -0.000000 -0.000000 0.000126 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000755 0.012174 -0.000058 0.000019 42 H -0.000000 -0.000020 -0.000906 0.000000 0.000000 0.000000 43 H 0.000000 -0.000167 -0.000019 0.000000 0.000000 0.000000 44 H 0.000133 0.012166 -0.000000 0.003197 -0.032672 0.002745 45 H -0.001818 0.000135 -0.000000 -0.002377 -0.034132 0.003797 46 H 0.000109 -0.000006 0.000000 0.011170 -0.000002 -0.000000 47 H 0.001224 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000218 0.000076 -0.000000 0.000064 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077882 -0.000000 -0.000000 -0.000000 0.000761 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005358 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000071 -0.012025 0.000000 0.000346 0.000871 -0.056004 5 N -0.082476 -0.000014 -0.000000 -0.121136 0.374739 0.233549 6 N -0.068773 -0.000029 -0.000000 0.460150 -0.105397 -0.050287 7 N 6.789442 0.000000 0.000000 0.447848 0.502970 0.005949 8 N 0.000000 7.001017 -0.000000 0.000000 -0.000003 -0.005056 9 N 0.000000 -0.000000 6.740748 -0.000000 -0.000000 0.000000 10 C 0.447848 0.000000 -0.000000 4.737555 -0.130328 0.008791 11 C 0.502970 -0.000003 -0.000000 -0.130328 4.730068 -0.035239 12 C 0.005949 -0.005056 0.000000 0.008791 -0.035239 5.068502 13 C 0.000044 -0.001693 -0.000000 0.000240 -0.004381 0.331324 14 C -0.000000 -0.061193 0.000000 0.000006 0.000119 -0.071265 15 C 0.000000 -0.003481 -0.000000 -0.000000 -0.000001 0.004880 16 C -0.000000 0.399778 0.000000 0.000001 -0.000010 -0.006652 17 C 0.000000 -0.110508 -0.000000 0.000000 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0.000003 0.000066 0.000300 0.004823 -0.003277 -0.003795 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004040 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.492976 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.526221 -0.021549 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021549 0.532408 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.552263 -0.027110 -0.027155 47 H 0.000000 -0.000001 -0.000003 -0.027110 0.548581 -0.026091 48 H -0.000001 -0.000003 -0.000003 -0.027155 -0.026091 0.556810 Mulliken charges: 1 1 S 0.326448 2 F -0.331800 3 F -0.333189 4 O -0.623344 5 N -0.259690 6 N -0.306634 7 N -0.526986 8 N -0.541653 9 N -0.532890 10 C 0.186183 11 C 0.262809 12 C -0.113903 13 C 0.311335 14 C -0.141030 15 C -0.372997 16 C 0.071106 17 C -0.414325 18 C 0.304910 19 C 0.274068 20 C 0.072137 21 C -0.164260 22 C -0.138030 23 C 0.057242 24 C -0.134027 25 C -0.150131 26 C -0.049134 27 C -0.216137 28 C 0.420544 29 C -0.216409 30 C -0.205696 31 C 0.368420 32 H 0.169624 33 H 0.185778 34 H 0.360506 35 H 0.152379 36 H 0.213782 37 H 0.161112 38 H 0.185651 39 H 0.184540 40 H 0.165572 41 H 0.186264 42 H 0.185301 43 H 0.189261 44 H 0.176485 45 H 0.167618 46 H 0.145146 47 H 0.147346 48 H 0.140695 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326448 2 F -0.331800 3 F -0.333189 4 O -0.262838 5 N -0.259690 6 N -0.306634 7 N -0.526986 8 N -0.541653 9 N -0.532890 10 C 0.355807 11 C 0.448587 12 C 0.230200 13 C 0.311335 14 C 0.011349 15 C 0.060190 16 C 0.071106 17 C -0.200542 18 C 0.304910 19 C 0.274068 20 C 0.072137 21 C -0.003148 22 C 0.047621 23 C 0.057242 24 C 0.050512 25 C 0.015441 26 C -0.049134 27 C -0.029872 28 C 0.420544 29 C -0.031108 30 C -0.016434 31 C 0.368420 Electronic spatial extent (au): = 99961.7969 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9023 Y= 1.2321 Z= -3.3637 Tot= 11.4757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6398 YY= -183.3673 ZZ= -237.3420 XY= -87.8132 XZ= -84.0463 YZ= -4.8926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8099 YY= 23.0824 ZZ= -30.8923 XY= -87.8132 XZ= -84.0463 YZ= -4.8926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.8496 YYY= -4890.0650 ZZZ= -3977.8957 XYY= -908.5648 XXY= -1656.3357 XXZ= -1198.3397 XZZ= -957.8703 YZZ= -1567.0979 YYZ= -1140.9094 XYZ= -510.8131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.9759 YYYY= -90174.7512 ZZZZ= -60134.8387 XXXY= -2117.8690 XXXZ= -2704.9603 YYYX= -10668.9828 YYYZ= -26029.7677 ZZZX= -12138.3212 ZZZY= -24207.1087 XXYY= -15895.0060 XXZZ= -10790.3200 YYZZ= -21411.1880 XXYZ= -8320.4697 YYXZ= -4469.2368 ZZXY= -5072.7139 N-N= 3.125193200368D+03 E-N=-1.045263922119D+04 KE= 1.783702271654D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001051710 -0.000630614 0.000715697 2 9 0.001476524 -0.000477961 -0.000714967 3 9 0.003147690 -0.000846511 -0.001749158 4 8 0.003290354 -0.000000266 0.000711778 5 7 0.000959671 0.001712964 -0.002015944 6 7 0.000759900 0.001621949 -0.001399442 7 7 0.002668443 0.000097165 0.000969018 8 7 0.002056316 -0.000051085 -0.000811841 9 7 0.001165617 -0.000623161 0.001010761 10 6 0.002898722 -0.000065982 0.001824699 11 6 -0.005391652 -0.002481042 -0.000134476 12 6 -0.002856738 -0.000772734 -0.000026131 13 6 -0.002229946 0.000620010 -0.000936665 14 6 -0.000097139 0.000510727 0.000092824 15 6 0.000097275 0.000206577 -0.000187035 16 6 -0.001729204 0.000454413 0.000499893 17 6 -0.000304135 0.000056257 -0.000088238 18 6 -0.000468852 0.000299638 -0.000044436 19 6 -0.002004578 0.001158420 -0.001917633 20 6 -0.000484950 0.000131569 -0.000361840 21 6 -0.001004171 0.000332511 0.001008723 22 6 -0.000443522 -0.000111810 0.001480998 23 6 0.000013437 -0.000039773 0.000118860 24 6 0.001675529 -0.000408951 -0.000918527 25 6 0.000631065 -0.000122038 -0.000219137 26 6 -0.000231222 0.000217426 0.000558647 27 6 0.000597742 0.000262994 -0.000439112 28 6 -0.003828924 0.000963031 0.002216646 29 6 0.000491889 -0.000099109 -0.000349455 30 6 -0.000217717 0.000055386 -0.000008458 31 6 -0.001092211 0.000385819 0.000397912 32 1 0.000331492 0.000022298 0.000200334 33 1 -0.000123730 -0.000049575 0.000525859 34 1 -0.001425410 -0.001407750 0.000674502 35 1 0.000468697 -0.000433467 0.000125401 36 1 -0.000300802 0.000219200 -0.000035645 37 1 0.000446615 -0.000408808 0.000083363 38 1 -0.000489786 0.000223897 -0.000239060 39 1 -0.000156929 0.000080598 -0.000429823 40 1 0.000403937 -0.000223974 0.000120973 41 1 -0.000006912 -0.000222974 -0.000424825 42 1 -0.000354871 0.000113555 0.000021657 43 1 0.000305224 -0.000061369 -0.000160998 44 1 0.000672354 -0.000358283 0.000562319 45 1 -0.000393735 0.000217392 -0.000370486 46 1 -0.000001369 -0.000411104 0.000083462 47 1 0.000240704 0.000379716 0.000032254 48 1 -0.000212401 -0.000035171 -0.000053248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391652 RMS 0.001103903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531421 RMS 0.000689750 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00387 0.00499 0.00766 Eigenvalues --- 0.01121 0.01245 0.01264 0.01465 0.01619 Eigenvalues --- 0.01679 0.01702 0.01755 0.01755 0.01804 Eigenvalues --- 0.01971 0.02048 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02158 0.02174 0.02175 0.02193 Eigenvalues --- 0.02199 0.02209 0.02211 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02320 Eigenvalues --- 0.02425 0.02474 0.02512 0.04030 0.04274 Eigenvalues --- 0.04724 0.04984 0.05383 0.05571 0.05667 Eigenvalues --- 0.05815 0.05942 0.07327 0.09492 0.12809 Eigenvalues --- 0.15997 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16266 Eigenvalues --- 0.16627 0.17356 0.17936 0.22000 0.22001 Eigenvalues --- 0.22380 0.22962 0.23131 0.23499 0.23678 Eigenvalues --- 0.23944 0.24000 0.24598 0.24867 0.24974 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26538 0.27618 0.29547 Eigenvalues --- 0.30219 0.30348 0.32378 0.33517 0.34259 Eigenvalues --- 0.34441 0.34447 0.34492 0.34501 0.34556 Eigenvalues --- 0.35252 0.35393 0.35396 0.35438 0.35487 Eigenvalues --- 0.35532 0.35681 0.35685 0.35862 0.35938 Eigenvalues --- 0.36497 0.39159 0.41444 0.41686 0.42253 Eigenvalues --- 0.42786 0.43089 0.44726 0.45107 0.45160 Eigenvalues --- 0.46464 0.46651 0.46692 0.46920 0.47146 Eigenvalues --- 0.47660 0.48009 0.48343 0.48493 0.50717 Eigenvalues --- 0.52719 0.53017 0.53549 0.56566 0.57528 Eigenvalues --- 0.61021 0.62975 1.22351 RFO step: Lambda=-7.27670339D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06061839 RMS(Int)= 0.00073203 Iteration 2 RMS(Cart)= 0.00123182 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00048 0.00000 -0.00160 -0.00159 3.29933 R2 3.23871 -0.00102 0.00000 -0.00312 -0.00312 3.23560 R3 2.57217 -0.00169 0.00000 -0.00321 -0.00321 2.56896 R4 2.53766 0.00369 0.00000 0.00651 0.00651 2.54417 R5 2.65595 0.00253 0.00000 0.00564 0.00564 2.66159 R6 1.83638 0.00126 0.00000 0.00236 0.00236 1.83874 R7 2.56755 0.00171 0.00000 0.00288 0.00288 2.57042 R8 2.55514 -0.00272 0.00000 -0.00519 -0.00519 2.54995 R9 2.72712 0.00225 0.00000 0.00574 0.00574 2.73286 R10 2.50522 0.00018 0.00000 0.00033 0.00034 2.50555 R11 2.56785 0.00030 0.00000 0.00089 0.00089 2.56874 R12 2.49393 0.00453 0.00000 0.00745 0.00745 2.50138 R13 2.46688 0.00066 0.00000 0.00106 0.00106 2.46794 R14 2.60490 0.00051 0.00000 0.00113 0.00113 2.60603 R15 2.20826 0.00166 0.00000 0.00136 0.00136 2.20962 R16 2.04298 0.00039 0.00000 0.00108 0.00108 2.04406 R17 2.04577 -0.00032 0.00000 -0.00090 -0.00090 2.04487 R18 2.92980 0.00002 0.00000 0.00007 0.00007 2.92987 R19 2.06591 -0.00086 0.00000 -0.00248 -0.00248 2.06344 R20 2.06507 -0.00038 0.00000 -0.00110 -0.00110 2.06397 R21 2.95450 -0.00076 0.00000 -0.00285 -0.00285 2.95166 R22 2.87276 0.00073 0.00000 0.00239 0.00239 2.87515 R23 2.88876 -0.00004 0.00000 -0.00014 -0.00014 2.88862 R24 2.83457 -0.00011 0.00000 -0.00035 -0.00035 2.83422 R25 2.06894 -0.00064 0.00000 -0.00188 -0.00188 2.06707 R26 2.06403 0.00024 0.00000 0.00068 0.00068 2.06471 R27 2.06492 -0.00040 0.00000 -0.00117 -0.00117 2.06375 R28 2.06582 0.00004 0.00000 0.00011 0.00011 2.06593 R29 2.59845 0.00017 0.00000 0.00032 0.00032 2.59877 R30 2.04178 0.00009 0.00000 0.00025 0.00025 2.04202 R31 2.76611 -0.00033 0.00000 -0.00090 -0.00090 2.76522 R32 2.69325 -0.00134 0.00000 -0.00322 -0.00322 2.69003 R33 2.65173 0.00105 0.00000 0.00231 0.00231 2.65404 R34 2.65036 0.00127 0.00000 0.00280 0.00280 2.65316 R35 2.61437 -0.00036 0.00000 -0.00073 -0.00073 2.61363 R36 2.05268 -0.00049 0.00000 -0.00138 -0.00138 2.05130 R37 2.65268 0.00107 0.00000 0.00239 0.00239 2.65507 R38 2.05037 -0.00015 0.00000 -0.00042 -0.00042 2.04995 R39 2.65009 0.00090 0.00000 0.00200 0.00200 2.65209 R40 2.61732 -0.00047 0.00000 -0.00099 -0.00099 2.61633 R41 2.05041 -0.00002 0.00000 -0.00005 -0.00005 2.05036 R42 2.04970 -0.00006 0.00000 -0.00015 -0.00015 2.04954 R43 2.63728 0.00064 0.00000 0.00141 0.00141 2.63870 R44 2.63825 0.00008 0.00000 0.00022 0.00022 2.63847 R45 2.62122 -0.00017 0.00000 -0.00037 -0.00037 2.62085 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00024 0.00000 -0.00053 -0.00053 2.62110 R48 2.62815 -0.00023 0.00000 -0.00052 -0.00052 2.62763 R49 2.04820 -0.00002 0.00000 -0.00005 -0.00005 2.04816 R50 2.61789 0.00022 0.00000 0.00046 0.00046 2.61835 R51 2.04891 -0.00021 0.00000 -0.00058 -0.00058 2.04833 A1 1.55816 0.00033 0.00000 0.00085 0.00085 1.55901 A2 1.86458 -0.00126 0.00000 -0.00783 -0.00783 1.85675 A3 1.91419 -0.00059 0.00000 -0.00309 -0.00309 1.91110 A4 2.09560 0.00180 0.00000 0.00771 0.00771 2.10331 A5 2.26876 -0.00121 0.00000 -0.00433 -0.00433 2.26443 A6 1.77307 0.00238 0.00000 0.00885 0.00886 1.78192 A7 1.77867 0.00096 0.00000 0.00564 0.00564 1.78431 A8 1.95703 -0.00109 0.00000 -0.00384 -0.00384 1.95319 A9 2.02585 -0.00240 0.00000 -0.00999 -0.00998 2.01586 A10 2.11298 0.00119 0.00000 0.00492 0.00492 2.11790 A11 2.14433 0.00121 0.00000 0.00507 0.00507 2.14940 A12 1.93289 -0.00034 0.00000 -0.00137 -0.00137 1.93152 A13 2.14041 -0.00011 0.00000 -0.00110 -0.00110 2.13931 A14 2.20986 0.00045 0.00000 0.00243 0.00243 2.21229 A15 1.95561 -0.00074 0.00000 -0.00294 -0.00295 1.95267 A16 1.90850 -0.00023 0.00000 -0.00443 -0.00443 1.90407 A17 1.85688 0.00069 0.00000 0.00677 0.00678 1.86366 A18 1.92833 0.00060 0.00000 0.00247 0.00246 1.93079 A19 1.91797 0.00001 0.00000 0.00119 0.00119 1.91916 A20 1.89435 -0.00033 0.00000 -0.00300 -0.00299 1.89135 A21 1.91935 -0.00003 0.00000 -0.00312 -0.00316 1.91619 A22 1.92651 -0.00046 0.00000 -0.00542 -0.00546 1.92105 A23 1.86132 0.00046 0.00000 0.00725 0.00726 1.86857 A24 1.91467 -0.00025 0.00000 -0.00451 -0.00453 1.91014 A25 1.90861 -0.00013 0.00000 0.00121 0.00122 1.90983 A26 1.93274 0.00044 0.00000 0.00492 0.00492 1.93767 A27 1.93456 0.00049 0.00000 0.00146 0.00145 1.93601 A28 1.93186 -0.00109 0.00000 -0.00808 -0.00807 1.92378 A29 1.88346 0.00028 0.00000 0.00325 0.00325 1.88671 A30 1.92304 0.00041 0.00000 0.00097 0.00096 1.92400 A31 1.90527 -0.00038 0.00000 -0.00041 -0.00042 1.90485 A32 1.88435 0.00030 0.00000 0.00299 0.00299 1.88734 A33 1.92032 0.00039 0.00000 0.00318 0.00317 1.92349 A34 1.93721 -0.00043 0.00000 -0.00378 -0.00378 1.93343 A35 1.93096 0.00010 0.00000 0.00100 0.00099 1.93195 A36 1.89614 -0.00007 0.00000 -0.00118 -0.00118 1.89497 A37 1.88885 -0.00001 0.00000 0.00217 0.00216 1.89101 A38 1.88918 0.00001 0.00000 -0.00135 -0.00135 1.88783 A39 1.98562 0.00039 0.00000 0.00168 0.00168 1.98730 A40 2.12811 0.00095 0.00000 0.00373 0.00372 2.13182 A41 2.16943 -0.00133 0.00000 -0.00536 -0.00537 2.16406 A42 1.93292 -0.00022 0.00000 -0.00119 -0.00120 1.93172 A43 2.10565 -0.00024 0.00000 -0.00158 -0.00158 2.10407 A44 2.24442 0.00046 0.00000 0.00282 0.00282 2.24725 A45 1.99102 0.00059 0.00000 0.00251 0.00251 1.99353 A46 2.08855 -0.00019 0.00000 -0.00084 -0.00084 2.08771 A47 2.20357 -0.00040 0.00000 -0.00166 -0.00166 2.20191 A48 2.11664 -0.00038 0.00000 -0.00158 -0.00158 2.11506 A49 2.09737 -0.00014 0.00000 -0.00061 -0.00061 2.09676 A50 2.06917 0.00052 0.00000 0.00219 0.00219 2.07136 A51 2.11220 -0.00032 0.00000 -0.00127 -0.00127 2.11093 A52 2.09378 0.00049 0.00000 0.00270 0.00270 2.09648 A53 2.07712 -0.00017 0.00000 -0.00140 -0.00140 2.07572 A54 2.09435 -0.00057 0.00000 -0.00238 -0.00238 2.09197 A55 2.10291 -0.00030 0.00000 -0.00245 -0.00245 2.10046 A56 2.08591 0.00087 0.00000 0.00483 0.00483 2.09074 A57 2.09742 -0.00043 0.00000 -0.00180 -0.00180 2.09562 A58 2.10126 -0.00078 0.00000 -0.00322 -0.00322 2.09804 A59 2.08450 0.00121 0.00000 0.00502 0.00502 2.08953 A60 2.09621 -0.00088 0.00000 -0.00384 -0.00384 2.09237 A61 2.08583 0.00091 0.00000 0.00484 0.00484 2.09068 A62 2.10114 -0.00003 0.00000 -0.00101 -0.00101 2.10013 A63 2.10991 0.00003 0.00000 0.00028 0.00028 2.11020 A64 2.07752 0.00047 0.00000 0.00287 0.00287 2.08039 A65 2.09573 -0.00050 0.00000 -0.00315 -0.00315 2.09258 A66 2.10249 0.00077 0.00000 0.00304 0.00304 2.10553 A67 2.13634 -0.00011 0.00000 -0.00048 -0.00048 2.13586 A68 2.04355 -0.00065 0.00000 -0.00240 -0.00239 2.04115 A69 2.09396 0.00004 0.00000 0.00024 0.00023 2.09419 A70 2.08620 0.00033 0.00000 0.00211 0.00210 2.08829 A71 2.10293 -0.00037 0.00000 -0.00225 -0.00226 2.10067 A72 2.07306 -0.00061 0.00000 -0.00237 -0.00238 2.07068 A73 2.07489 0.00013 0.00000 0.00055 0.00054 2.07543 A74 2.13524 0.00048 0.00000 0.00183 0.00183 2.13706 A75 2.06458 -0.00033 0.00000 -0.00162 -0.00162 2.06296 A76 2.09634 0.00054 0.00000 0.00315 0.00315 2.09949 A77 2.12226 -0.00021 0.00000 -0.00152 -0.00152 2.12074 A78 2.08080 0.00006 0.00000 0.00026 0.00025 2.08106 A79 2.12232 -0.00032 0.00000 -0.00193 -0.00193 2.12039 A80 2.08005 0.00026 0.00000 0.00168 0.00168 2.08173 A81 2.08290 -0.00049 0.00000 -0.00202 -0.00202 2.08088 A82 2.05196 0.00009 0.00000 0.00031 0.00031 2.05227 A83 2.14824 0.00040 0.00000 0.00170 0.00170 2.14994 A84 3.13954 0.00012 0.00000 0.00679 0.00679 3.14633 A85 3.14417 -0.00013 0.00000 -0.00690 -0.00690 3.13727 D1 -0.00096 -0.00002 0.00000 -0.00164 -0.00165 -0.00261 D2 3.13321 0.00007 0.00000 0.00539 0.00541 3.13861 D3 0.00506 0.00000 0.00000 0.00055 0.00055 0.00561 D4 -3.11719 -0.00006 0.00000 -0.00215 -0.00214 -3.11933 D5 1.12709 0.00067 0.00000 0.04889 0.04890 1.17599 D6 -0.98783 0.00131 0.00000 0.06009 0.06008 -0.92776 D7 -3.08841 0.00076 0.00000 0.05283 0.05283 -3.03557 D8 0.01234 -0.00002 0.00000 -0.00202 -0.00203 0.01032 D9 3.06072 -0.00007 0.00000 0.00053 0.00053 3.06126 D10 -0.01536 0.00011 0.00000 0.00399 0.00397 -0.01139 D11 3.13394 0.00024 0.00000 0.00850 0.00849 -3.14075 D12 -3.05162 -0.00005 0.00000 0.00024 0.00025 -3.05137 D13 0.09768 0.00008 0.00000 0.00476 0.00476 0.10245 D14 -1.59031 0.00015 0.00000 0.00815 0.00815 -1.58216 D15 2.54878 0.00005 0.00000 0.01015 0.01014 2.55892 D16 0.50613 0.00018 0.00000 0.01224 0.01225 0.51838 D17 1.43664 0.00018 0.00000 0.01158 0.01159 1.44822 D18 -0.70746 0.00008 0.00000 0.01358 0.01357 -0.69388 D19 -2.75010 0.00021 0.00000 0.01568 0.01568 -2.73442 D20 -0.00600 -0.00003 0.00000 -0.00039 -0.00039 -0.00639 D21 3.12768 0.00001 0.00000 0.00012 0.00012 3.12779 D22 -0.00273 0.00009 0.00000 0.00264 0.00263 -0.00009 D23 -3.13624 0.00005 0.00000 0.00212 0.00212 -3.13412 D24 0.01067 -0.00010 0.00000 -0.00379 -0.00380 0.00687 D25 -3.13901 -0.00024 0.00000 -0.00855 -0.00856 3.13561 D26 -0.00345 0.00003 0.00000 0.00225 0.00225 -0.00120 D27 -3.13742 -0.00007 0.00000 -0.00501 -0.00499 3.14077 D28 0.00755 -0.00002 0.00000 -0.00183 -0.00182 0.00573 D29 3.13945 -0.00003 0.00000 -0.00139 -0.00139 3.13806 D30 0.90846 0.00088 0.00000 0.07889 0.07888 0.98735 D31 3.03046 0.00011 0.00000 0.06722 0.06722 3.09768 D32 -1.12987 0.00041 0.00000 0.07121 0.07121 -1.05866 D33 3.04129 0.00050 0.00000 0.07291 0.07290 3.11419 D34 -1.11990 -0.00027 0.00000 0.06124 0.06124 -1.05866 D35 1.00296 0.00003 0.00000 0.06523 0.06523 1.06819 D36 -1.15199 0.00047 0.00000 0.07150 0.07150 -1.08049 D37 0.97001 -0.00029 0.00000 0.05983 0.05983 1.02985 D38 3.09286 0.00001 0.00000 0.06383 0.06383 -3.12649 D39 -1.00583 -0.00046 0.00000 -0.02871 -0.02870 -1.03453 D40 1.13346 -0.00036 0.00000 -0.03207 -0.03205 1.10141 D41 -3.09126 -0.00046 0.00000 -0.03108 -0.03107 -3.12234 D42 -3.12353 0.00005 0.00000 -0.01838 -0.01839 3.14127 D43 -0.98424 0.00014 0.00000 -0.02173 -0.02174 -1.00598 D44 1.07422 0.00005 0.00000 -0.02075 -0.02076 1.05346 D45 1.05134 0.00009 0.00000 -0.02009 -0.02010 1.03124 D46 -3.09256 0.00019 0.00000 -0.02345 -0.02345 -3.11601 D47 -1.03410 0.00010 0.00000 -0.02246 -0.02247 -1.05657 D48 -0.04534 0.00006 0.00000 0.01834 0.01835 -0.02699 D49 3.14061 0.00000 0.00000 0.01377 0.01378 -3.12880 D50 2.02936 0.00021 0.00000 0.01938 0.01938 2.04875 D51 -1.06787 0.00016 0.00000 0.01481 0.01481 -1.05306 D52 -2.14191 0.00009 0.00000 0.01769 0.01768 -2.12423 D53 1.04405 0.00003 0.00000 0.01312 0.01311 1.05716 D54 1.00940 -0.00023 0.00000 0.00348 0.00348 1.01288 D55 3.10872 -0.00033 0.00000 0.00165 0.00165 3.11037 D56 -1.07684 -0.00053 0.00000 -0.00187 -0.00188 -1.07872 D57 -1.13500 0.00054 0.00000 0.01206 0.01207 -1.12294 D58 0.96432 0.00044 0.00000 0.01024 0.01024 0.97456 D59 3.06194 0.00024 0.00000 0.00671 0.00671 3.06865 D60 3.08170 0.00017 0.00000 0.00809 0.00810 3.08979 D61 -1.10216 0.00007 0.00000 0.00627 0.00627 -1.09590 D62 0.99546 -0.00014 0.00000 0.00274 0.00274 0.99820 D63 2.32850 -0.00001 0.00000 0.01255 0.01255 2.34105 D64 -0.82132 0.00009 0.00000 0.02037 0.02037 -0.80095 D65 -1.80870 0.00014 0.00000 0.00956 0.00956 -1.79914 D66 1.32466 0.00025 0.00000 0.01738 0.01738 1.34204 D67 0.27058 0.00009 0.00000 0.01142 0.01142 0.28200 D68 -2.87924 0.00020 0.00000 0.01924 0.01924 -2.86001 D69 -0.00817 0.00001 0.00000 0.00056 0.00055 -0.00761 D70 -3.13931 0.00001 0.00000 0.00008 0.00008 -3.13923 D71 3.11213 0.00007 0.00000 0.00346 0.00346 3.11559 D72 -0.01901 0.00007 0.00000 0.00298 0.00299 -0.01603 D73 2.98821 0.00009 0.00000 0.00723 0.00723 2.99544 D74 -0.15642 0.00010 0.00000 0.00774 0.00774 -0.14868 D75 -0.16436 0.00010 0.00000 0.00775 0.00775 -0.15662 D76 2.97419 0.00011 0.00000 0.00825 0.00825 2.98245 D77 3.13187 0.00003 0.00000 0.00163 0.00163 3.13351 D78 -0.02384 0.00010 0.00000 0.00458 0.00458 -0.01926 D79 -0.00673 0.00002 0.00000 0.00114 0.00114 -0.00559 D80 3.12074 0.00009 0.00000 0.00408 0.00409 3.12483 D81 -3.13348 -0.00003 0.00000 -0.00152 -0.00152 -3.13499 D82 0.00167 -0.00004 0.00000 -0.00181 -0.00181 -0.00014 D83 0.00516 -0.00002 0.00000 -0.00103 -0.00103 0.00414 D84 3.14031 -0.00003 0.00000 -0.00133 -0.00133 3.13899 D85 0.00322 -0.00000 0.00000 -0.00019 -0.00019 0.00303 D86 3.13861 0.00002 0.00000 0.00066 0.00066 3.13928 D87 -3.12439 -0.00007 0.00000 -0.00314 -0.00314 -3.12753 D88 0.01101 -0.00005 0.00000 -0.00229 -0.00228 0.00873 D89 -3.14107 -0.00002 0.00000 -0.00100 -0.00100 3.14112 D90 0.00195 -0.00002 0.00000 -0.00088 -0.00088 0.00107 D91 0.00666 -0.00004 0.00000 -0.00182 -0.00182 0.00484 D92 -3.13351 -0.00003 0.00000 -0.00170 -0.00170 -3.13521 D93 3.13953 0.00002 0.00000 0.00110 0.00110 3.14063 D94 -0.00078 0.00005 0.00000 0.00208 0.00208 0.00130 D95 -0.00349 0.00002 0.00000 0.00098 0.00098 -0.00251 D96 3.13939 0.00004 0.00000 0.00195 0.00196 3.14135 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13520 0.00000 0.00000 0.00026 0.00026 -3.13494 D99 3.14018 -0.00002 0.00000 -0.00100 -0.00100 3.13918 D100 0.00510 -0.00002 0.00000 -0.00072 -0.00072 0.00438 D101 -3.09966 -0.00008 0.00000 -0.00430 -0.00430 -3.10396 D102 0.02650 0.00009 0.00000 0.00301 0.00302 0.02952 D103 -0.00013 -0.00001 0.00000 0.00007 0.00007 -0.00006 D104 3.12603 0.00015 0.00000 0.00738 0.00739 3.13342 D105 -0.02954 0.00010 0.00000 0.00497 0.00497 -0.02458 D106 3.09761 0.00009 0.00000 0.00414 0.00414 3.10175 D107 -3.12819 0.00001 0.00000 0.00042 0.00042 -3.12777 D108 -0.00103 0.00000 0.00000 -0.00041 -0.00041 -0.00144 D109 3.14122 -0.00002 0.00000 -0.00114 -0.00114 3.14007 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00020 0.00000 -0.00856 -0.00856 0.00665 D112 -3.12453 -0.00016 0.00000 -0.00717 -0.00716 -3.13169 D113 -3.14138 0.00003 0.00000 0.00115 0.00116 -3.14022 D114 -0.00175 0.00005 0.00000 0.00208 0.00208 0.00033 D115 -0.00164 -0.00000 0.00000 -0.00025 -0.00025 -0.00189 D116 3.13799 0.00001 0.00000 0.00068 0.00068 3.13866 D117 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00038 D118 3.14050 -0.00001 0.00000 -0.00043 -0.00044 3.14007 D119 -3.13913 -0.00002 0.00000 -0.00102 -0.00102 -3.14015 D120 0.00091 -0.00003 0.00000 -0.00138 -0.00138 -0.00047 D121 3.12827 -0.00001 0.00000 -0.00042 -0.00042 3.12785 D122 0.00087 0.00001 0.00000 0.00042 0.00042 0.00129 D123 -0.01181 -0.00000 0.00000 -0.00007 -0.00007 -0.01188 D124 -3.13921 0.00002 0.00000 0.00077 0.00077 -3.13844 Item Value Threshold Converged? Maximum Force 0.004531 0.000002 NO RMS Force 0.000690 0.000001 NO Maximum Displacement 0.289935 0.000006 NO RMS Displacement 0.060818 0.000004 NO Predicted change in Energy=-3.866095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964740 7.982147 6.699421 2 9 0 -1.994876 10.837207 2.881655 3 9 0 2.373364 9.485096 -0.043110 4 8 0 1.080252 8.366749 4.442233 5 7 0 1.121337 11.162168 5.048061 6 7 0 2.188255 10.896116 5.848730 7 7 0 2.697176 12.530178 4.355950 8 7 0 -0.483582 7.349498 6.493505 9 7 0 3.731963 4.232061 12.036457 10 6 0 3.097341 11.746300 5.391879 11 6 0 1.450303 12.128643 4.165724 12 6 0 -0.084935 10.370397 5.145032 13 6 0 -0.057450 9.155327 4.182400 14 6 0 -1.354002 8.306811 4.379020 15 6 0 -1.362184 7.097660 3.443883 16 6 0 -1.469711 7.859849 5.805995 17 6 0 -2.183544 7.298110 8.060842 18 6 0 -0.865239 7.026627 7.778757 19 6 0 2.944191 4.707679 11.315059 20 6 0 0.110387 6.437177 8.696320 21 6 0 -0.187701 6.256314 10.056808 22 6 0 0.734653 5.689930 10.917838 23 6 0 1.991300 5.290569 10.432676 24 6 0 2.302717 5.470613 9.076132 25 6 0 1.370456 6.037183 8.223646 26 6 0 0.059548 9.648758 2.747937 27 6 0 1.173258 9.322014 1.971633 28 6 0 1.287428 9.815891 0.680693 29 6 0 0.327363 10.639284 0.111361 30 6 0 -0.787315 10.972847 0.872725 31 6 0 -0.899673 10.476660 2.161515 32 1 0 4.084357 11.804182 5.830582 33 1 0 0.754600 12.504394 3.426980 34 1 0 0.948796 7.977516 5.324269 35 1 0 -2.214205 8.942704 4.150570 36 1 0 -2.729980 7.120499 8.976016 37 1 0 -1.148984 6.571490 10.450400 38 1 0 0.494955 5.556752 11.967398 39 1 0 3.272919 5.162809 8.700372 40 1 0 1.608624 6.170731 7.174011 41 1 0 1.947666 8.689007 2.385769 42 1 0 0.453367 11.007746 -0.900104 43 1 0 -1.569173 11.613513 0.481384 44 1 0 -0.947555 11.006656 4.936806 45 1 0 -0.153375 10.025393 6.179055 46 1 0 -0.480667 6.477102 3.621642 47 1 0 -2.254408 6.488979 3.605462 48 1 0 -1.352633 7.417670 2.398568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864909 0.000000 3 F 8.730173 5.428073 0.000000 4 O 4.648094 4.242049 4.800118 0.000000 5 N 5.434663 3.809161 5.504558 2.860610 0.000000 6 N 5.980656 5.128898 6.061272 3.098968 1.360209 7 N 7.631104 5.201448 5.359954 4.467218 2.198576 8 N 2.568811 5.243433 7.446493 2.772742 4.381955 9 N 9.348419 12.658399 13.242209 9.044305 10.182310 10 C 7.254471 5.749639 5.930960 4.048684 2.089021 11 C 6.565490 3.896910 5.055162 3.790151 1.349374 12 C 4.051314 2.998110 5.808941 2.422023 1.446167 13 C 4.020458 2.876505 4.885953 1.408452 2.483208 14 C 2.843263 3.009273 5.902275 2.435812 3.837706 15 C 3.734839 3.834137 5.640327 2.927931 5.026081 16 C 1.745932 4.206213 7.184892 2.935831 4.265361 17 C 1.712204 6.275730 9.551039 4.988856 5.910164 18 C 2.546742 6.306997 8.815567 4.088185 5.339091 19 C 8.181792 11.536369 12.335216 8.006173 9.179243 20 C 3.978812 7.589646 9.528300 4.770864 6.054532 21 C 4.686417 8.702488 10.908365 6.130669 7.132218 22 C 6.060925 9.925978 11.714565 7.015573 8.034252 23 C 6.763440 10.181980 11.290798 6.795462 8.014149 24 C 6.301006 9.254253 9.964017 5.599558 7.072116 25 C 4.989997 7.931114 9.012945 4.450863 6.034225 26 C 5.247679 2.377173 3.629114 2.357122 2.950996 27 C 6.424192 3.627812 2.350753 2.650480 3.585146 28 C 7.593987 4.081770 1.346318 4.036350 4.573178 29 C 7.829486 3.620289 2.354173 4.948506 5.027406 30 C 6.901874 2.347851 3.611377 4.798015 4.594805 31 C 5.574916 1.359436 4.068948 3.684224 3.589785 32 H 8.065520 6.825561 6.542622 4.771594 3.131135 33 H 6.707689 3.261367 4.876277 4.272809 2.136345 34 H 4.148111 4.775919 5.754211 0.973022 3.201261 35 H 2.825351 2.290719 6.239145 3.357118 4.105771 36 H 2.445493 7.176039 10.629208 6.051958 6.826168 37 H 4.399633 8.729134 11.445950 6.655112 7.444055 38 H 6.753045 10.799685 12.775469 8.053991 8.926941 39 H 7.131680 9.685346 9.794889 5.762358 7.345815 40 H 4.941875 7.292842 7.978513 3.544614 5.447161 41 H 6.575635 4.517112 2.591222 2.255061 3.726546 42 H 8.865127 4.508290 2.596014 5.992363 5.987545 43 H 7.334741 2.558354 4.510969 5.766217 5.319502 44 H 4.040236 2.312843 6.176019 3.365370 2.077710 45 H 3.514173 3.863032 6.737333 2.699905 2.048486 46 H 4.231844 4.674498 5.533889 2.584686 5.152760 47 H 3.508091 4.415692 6.610981 3.917418 5.942680 48 H 4.627619 3.512703 4.911119 3.316059 5.211680 6 7 8 9 10 6 N 0.000000 7 N 2.271024 0.000000 8 N 4.486975 6.444052 0.000000 9 N 9.223916 11.354282 7.629781 0.000000 10 C 1.325882 1.359318 5.776544 10.050719 0.000000 11 C 2.212737 1.323673 5.656740 11.380265 2.088630 12 C 2.436999 3.609356 3.332136 9.986973 3.475762 13 C 3.293963 4.359783 2.963750 10.014211 4.257780 14 C 4.627324 5.852299 2.478936 10.055197 5.715804 15 C 5.728627 6.842699 3.183639 10.392032 6.729926 16 C 4.754099 6.424761 1.305977 8.890271 6.011152 17 C 6.078792 8.057431 2.312803 7.758827 7.402533 18 C 5.293560 7.395640 1.379051 6.860895 6.608672 19 C 8.291498 10.472903 6.478906 1.169279 9.200527 20 C 5.684051 7.915488 2.457137 5.397673 6.930224 21 C 6.699317 8.954534 3.738947 4.835326 7.917892 22 C 7.410343 9.679817 4.879855 3.515759 8.532182 23 C 7.243860 9.478227 5.087367 2.592771 8.264951 24 C 6.313898 8.501363 4.238354 3.512873 7.320478 25 C 5.469758 7.673216 2.855349 4.834533 6.602655 26 C 3.962602 4.224378 4.428416 11.362388 4.540738 27 C 4.305798 4.277805 5.204158 11.565262 4.612737 28 C 5.356024 4.781450 6.558076 12.888301 5.403475 29 C 6.037076 5.216133 7.225793 13.958930 6.064828 30 C 5.798322 5.167187 6.694332 13.801848 6.009288 31 C 4.827712 4.687196 5.358957 12.568276 5.293710 32 H 2.102407 2.150785 6.414807 9.796636 1.081671 33 H 3.241419 2.153428 6.124510 12.305254 3.150233 34 H 3.213961 4.972043 1.952748 8.174835 4.338727 35 H 5.106977 6.085542 3.320045 10.942316 6.132986 36 H 6.944367 8.947830 3.355832 7.711426 8.258435 37 H 7.142473 9.351002 4.087184 5.640227 8.390385 38 H 8.295430 10.555216 5.842515 3.498256 9.397891 39 H 6.494549 8.572258 4.874748 3.493777 7.370164 40 H 4.941822 7.040525 2.495979 5.648928 6.039805 41 H 4.113553 4.381550 4.957696 10.778862 4.439087 42 H 6.969151 5.914270 8.302175 14.967088 6.864773 43 H 6.591004 5.835604 7.450231 14.700599 6.775466 44 H 3.267587 3.992816 4.001673 10.871894 4.137070 45 H 2.520020 4.209905 2.714467 9.108661 3.761425 46 H 5.622344 6.875873 3.001447 9.674481 6.610623 47 H 6.647733 7.847134 3.495298 10.583572 7.711804 48 H 6.044923 6.809555 4.186694 11.352979 6.891968 11 12 13 14 15 11 C 0.000000 12 C 2.531290 0.000000 13 C 3.333798 1.550422 0.000000 14 C 4.745105 2.540805 1.561949 0.000000 15 C 5.808780 3.903341 2.545924 1.528592 0.000000 16 C 5.425825 2.942334 2.511733 1.499807 2.484364 17 C 7.191025 4.727056 4.797066 3.906588 4.693732 18 C 6.666807 4.327376 4.256486 3.665512 4.363844 19 C 10.412272 8.905685 8.925595 8.918343 9.285057 20 C 7.396922 5.302831 5.271810 4.927377 5.494797 21 C 8.477746 6.407947 6.552092 6.148339 6.768903 22 C 9.357362 7.476884 7.615939 7.346202 7.889133 23 C 9.291212 7.620668 7.628871 7.545562 7.959564 24 C 8.316735 6.720292 6.564764 6.593822 6.913828 25 C 7.319767 5.511150 5.300321 5.230204 5.606966 26 C 3.177129 2.507529 1.521462 2.541530 3.002293 27 C 3.573228 3.571080 2.535728 3.634995 3.680182 28 C 4.185785 4.703316 3.808806 4.788747 4.695151 29 C 4.462852 5.057680 4.350123 5.145904 5.148143 30 C 4.145678 4.371372 3.845781 4.441057 4.685980 31 C 3.502612 3.094586 2.557194 3.135600 3.643628 32 H 3.132932 4.461918 5.185316 6.626793 7.583699 33 H 1.082097 2.865391 3.527937 4.792941 5.806361 34 H 4.338847 2.612777 1.924483 2.510938 3.106546 35 H 4.855827 2.749737 2.167444 1.093845 2.151634 36 H 8.105257 5.677547 5.853349 4.942977 5.698761 37 H 8.782676 6.611416 6.866985 6.317834 7.029479 38 H 10.245416 8.369715 8.594247 8.280395 8.858536 39 H 8.509278 7.143851 6.887934 7.068750 7.270386 40 H 6.676195 4.962066 4.542395 4.599127 4.857855 41 H 3.904703 3.817338 2.732367 3.875582 3.821923 42 H 5.283267 6.102430 5.433621 6.199257 6.120067 43 H 4.791342 5.049546 4.693134 5.115872 5.404829 44 H 2.757380 1.091924 2.188340 2.786662 4.204876 45 H 3.323995 1.092207 2.180102 2.763178 4.184974 46 H 5.997049 4.199413 2.768836 2.164295 1.092595 47 H 6.770863 4.705559 3.502698 2.171091 1.092091 48 H 5.759562 4.227140 2.806957 2.170890 1.093244 16 17 18 19 20 16 C 0.000000 17 C 2.430935 0.000000 18 C 2.225183 1.375210 0.000000 19 C 7.731008 6.602570 5.691634 0.000000 20 C 3.588130 2.531236 1.463289 4.228405 0.000000 21 C 4.720624 3.008756 2.498391 3.713517 1.404456 22 C 5.974839 4.389139 3.768320 2.450440 2.425537 23 C 6.323446 5.204339 4.268137 1.423503 2.804903 24 C 5.534750 4.949455 3.760360 2.450785 2.425865 25 C 4.151349 3.774567 2.485006 3.714977 1.403991 26 C 3.858827 6.227678 5.748039 10.301990 6.760184 27 C 4.881141 7.241738 6.568635 10.570142 7.394145 28 C 6.139759 8.535425 7.924424 11.913372 8.777893 29 C 6.586622 8.981222 8.559355 12.944287 9.560664 30 C 5.873123 8.192813 7.954371 12.736515 9.087728 31 C 4.522707 6.823018 6.592217 11.482326 7.748633 32 H 6.812197 8.035255 7.149749 9.041008 7.267023 33 H 5.672660 7.563780 7.181071 11.305082 8.061766 34 H 2.468821 4.214496 3.196783 7.110766 3.800829 35 H 2.113593 4.242152 4.319120 9.791546 5.687286 36 H 3.490552 1.080593 2.217995 6.594622 2.934765 37 H 4.830448 2.703382 2.724946 4.579903 2.163527 38 H 6.864915 5.046569 4.642776 2.673055 3.409251 39 H 6.176081 5.894192 4.631149 2.674283 3.409639 40 H 3.768386 4.054380 2.686685 4.590483 2.152471 41 H 4.905498 7.155972 6.305574 9.827322 6.947617 42 H 7.653708 10.050535 9.639018 13.968008 10.634805 43 H 6.515472 8.743475 8.647931 13.617251 9.853961 44 H 3.306136 5.004057 4.891226 9.772661 6.011100 45 H 2.561542 3.885973 3.472520 8.015706 4.391069 46 H 2.767959 4.824971 4.210877 8.605183 5.109138 47 H 2.708759 4.528811 4.431168 9.467647 5.613534 48 H 3.437992 5.724164 5.416355 10.262093 6.539378 21 22 23 24 25 21 C 0.000000 22 C 1.383076 0.000000 23 C 2.412879 1.405003 0.000000 24 C 2.789486 2.428745 1.403427 0.000000 25 C 2.415855 2.789892 2.413025 1.384502 0.000000 26 C 8.061601 9.103591 9.043268 7.907893 6.689196 27 C 8.753330 9.665350 9.408028 8.159833 7.065173 28 C 10.136969 11.051165 10.773818 9.507663 8.436923 29 C 10.880609 11.892936 11.743380 10.534909 9.384911 30 C 10.341790 11.451197 11.463056 10.349820 9.113331 31 C 8.980751 10.112221 10.181619 9.117442 7.849324 32 H 8.178649 8.630456 8.245441 7.336343 6.808105 33 H 9.158661 10.126711 10.131558 9.153342 8.075401 34 H 5.162469 6.047058 5.865349 4.711066 3.514125 35 H 6.797577 8.066735 8.395785 7.531213 6.154819 36 H 2.894498 4.221479 5.268870 5.297188 4.307344 37 H 1.085503 2.131604 3.391527 3.874892 3.404628 38 H 2.146103 1.084789 2.159924 3.410988 3.874660 39 H 3.874475 3.411422 2.158644 1.085002 2.147362 40 H 3.397739 3.874433 3.397061 2.142428 1.084570 41 H 8.326021 9.124804 8.735216 7.432704 6.437868 42 H 11.959975 12.962331 12.786057 11.558773 10.430262 43 H 11.058789 12.219494 12.316039 11.251510 9.983963 44 H 7.025493 8.177417 8.456660 7.638460 6.393134 45 H 5.407782 6.483895 6.716508 5.930554 4.733734 46 H 6.445615 7.438489 7.342252 6.205781 4.979823 47 H 6.778295 7.940013 8.128534 7.192544 5.888241 48 H 7.832909 8.939788 8.958423 7.857639 6.576663 26 27 28 29 30 26 C 0.000000 27 C 1.396338 0.000000 28 C 2.410212 1.386895 0.000000 29 C 2.829205 2.431327 1.387026 0.000000 30 C 2.446796 2.788673 2.383272 1.390484 0.000000 31 C 1.396216 2.380400 2.722657 2.394827 1.385571 32 H 5.508869 5.433888 6.188495 6.941288 7.000332 33 H 3.016431 3.524323 3.879955 3.828120 3.353708 34 H 3.197077 3.619147 5.005706 5.886051 5.639356 35 H 2.763303 4.045559 5.006390 5.064895 4.111176 36 H 7.277536 8.315246 9.602973 10.015553 9.180298 37 H 8.382008 9.211280 10.578725 11.208134 10.546782 38 H 10.096165 10.702925 12.089582 12.900614 12.412497 39 H 8.116710 8.184344 9.482015 10.603735 10.560024 40 H 5.838360 6.097940 7.453425 8.455213 8.276899 41 H 2.148785 1.082550 2.147805 3.406156 3.871091 42 H 3.912818 3.406877 2.148277 1.083837 2.164124 43 H 3.413247 3.872045 3.381026 2.163997 1.083929 44 H 2.765735 4.015983 4.952532 5.004528 4.067380 45 H 3.458288 4.467336 5.687864 6.117588 5.427402 46 H 3.333856 3.681239 4.787782 5.504429 5.278476 47 H 4.009232 4.737550 5.671615 6.008270 5.452090 48 H 2.663469 3.192009 3.958848 4.293308 3.909868 31 32 33 34 35 31 C 0.000000 32 H 6.329686 0.000000 33 H 2.906842 4.165918 0.000000 34 H 4.434588 4.973074 4.912234 0.000000 35 H 2.835024 7.119156 4.692870 3.509092 0.000000 36 H 7.813531 8.846798 8.480591 5.253868 5.183761 37 H 9.166140 8.724199 9.388898 5.714438 6.815071 38 H 11.059197 9.464391 11.012533 7.085000 8.939072 39 H 9.402351 7.280245 9.383468 4.972142 8.068261 40 H 7.068077 6.298399 7.408434 2.668594 5.607054 41 H 3.369471 5.112387 4.130945 3.184139 4.527698 42 H 3.389142 7.688988 4.588503 6.940502 6.073685 43 H 2.136236 7.785414 3.856181 6.558520 4.583909 44 H 2.825851 5.172525 2.723991 3.594713 2.546069 45 H 4.111111 4.609109 3.813631 2.477749 3.087716 46 H 4.278318 7.355042 6.155651 2.682079 3.060084 47 H 4.452178 8.566357 6.728388 3.928174 2.513866 48 H 3.101417 7.783384 5.601145 3.764270 2.477407 36 37 38 39 40 36 H 0.000000 37 H 2.230419 0.000000 38 H 4.668392 2.456321 0.000000 39 H 6.320073 4.959859 4.306475 0.000000 40 H 4.792992 4.301132 4.959212 2.472966 0.000000 41 H 8.232372 8.894458 10.184743 7.352862 5.420694 42 H 11.080710 12.291535 13.974537 11.588024 9.482756 43 H 9.679537 11.179438 13.148137 11.515607 9.193125 44 H 5.881706 7.078911 9.011743 8.131874 5.909764 45 H 4.785426 5.582569 7.341254 6.460747 4.353505 46 H 5.843175 6.862033 8.452841 6.450603 4.132594 47 H 5.428428 6.934114 8.851554 7.633359 5.268666 48 H 6.726680 8.098734 9.921648 8.135900 5.755759 41 42 43 44 45 41 H 0.000000 42 H 4.290273 0.000000 43 H 4.954551 2.523119 0.000000 44 H 4.501288 6.002675 4.539325 0.000000 45 H 4.537545 7.172701 6.081946 1.771096 0.000000 46 H 3.509516 6.468797 6.117907 4.739674 4.386098 47 H 4.897468 6.931914 6.040717 4.887714 4.852210 48 H 3.536726 5.199184 4.618180 4.414472 4.746633 46 47 48 46 H 0.000000 47 H 1.773854 0.000000 48 H 1.772259 1.769819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363982 0.0723885 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.4055614203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.017608 -0.008990 0.012573 Rot= 1.000000 0.000391 0.000320 -0.000120 Ang= 0.06 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1355 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2425 2166. Error on total polarization charges = 0.01020 SCF Done: E(RM06L) = -1795.28925569 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000920718 -0.000318864 -0.000422195 2 9 0.000272139 -0.000351257 -0.000028753 3 9 0.000945155 -0.000323925 -0.000547656 4 8 0.002411464 0.002150388 -0.002655415 5 7 0.002760723 0.000703894 0.000997185 6 7 -0.000155952 -0.001187690 0.001202375 7 7 0.000552420 0.001395807 -0.000766033 8 7 -0.000713509 -0.000832408 0.001232363 9 7 -0.000088957 -0.000209626 0.000217301 10 6 -0.002517960 -0.000209855 -0.001208387 11 6 0.000079419 -0.000292758 0.000543853 12 6 -0.000424991 -0.000232339 -0.000544506 13 6 -0.000529066 0.000177342 0.000106379 14 6 0.000616288 0.000048747 -0.000482293 15 6 -0.000158949 -0.000013087 -0.000080595 16 6 -0.002352475 0.001121293 0.000047843 17 6 0.000339404 -0.000023692 -0.000236786 18 6 0.000120316 -0.000219736 0.000814500 19 6 0.000387159 0.000323689 -0.000362257 20 6 0.000095758 -0.000054421 -0.000041177 21 6 -0.000105052 0.000077030 -0.000237126 22 6 0.000336240 -0.000163235 0.000053192 23 6 -0.000450551 -0.000054375 0.000233967 24 6 0.000334760 -0.000180878 0.000159459 25 6 -0.000391903 0.000238387 0.000097595 26 6 -0.000040221 -0.000628101 0.000220045 27 6 -0.000023493 -0.000095800 0.000227286 28 6 -0.001421955 0.000487581 0.001008931 29 6 0.000548026 -0.000137019 -0.000325079 30 6 -0.000096410 -0.000082261 0.000127006 31 6 -0.000620806 -0.000125621 0.000256418 32 1 -0.000247962 -0.000075768 -0.000090303 33 1 0.000269071 0.000212920 -0.000024105 34 1 -0.000613334 -0.001287097 0.000802606 35 1 -0.000156487 0.000121478 -0.000158927 36 1 -0.000002730 0.000076001 -0.000116958 37 1 0.000032239 -0.000062826 -0.000022833 38 1 0.000014448 0.000004772 -0.000084207 39 1 -0.000107567 0.000015593 0.000043348 40 1 0.000052424 -0.000129096 0.000077635 41 1 0.000071051 -0.000117943 0.000040446 42 1 -0.000122139 0.000036014 0.000043182 43 1 0.000031406 0.000003526 -0.000044984 44 1 0.000205644 0.000376666 -0.000030918 45 1 0.000069451 -0.000037908 -0.000171363 46 1 -0.000002651 -0.000026374 0.000019591 47 1 -0.000060629 -0.000103652 0.000006753 48 1 -0.000059975 0.000006487 0.000103600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760723 RMS 0.000669078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370323 RMS 0.000543449 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.28D-04 DEPred=-3.87D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5264D-01 Trust test= 5.90D-01 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00199 0.00310 0.00387 0.00534 0.00782 Eigenvalues --- 0.01024 0.01223 0.01274 0.01304 0.01470 Eigenvalues --- 0.01677 0.01702 0.01755 0.01780 0.01805 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02199 0.02209 0.02210 0.02217 0.02231 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02471 0.02514 0.04201 0.04383 Eigenvalues --- 0.04717 0.05080 0.05370 0.05590 0.05632 Eigenvalues --- 0.05822 0.06539 0.07266 0.09465 0.12640 Eigenvalues --- 0.15437 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16375 Eigenvalues --- 0.17135 0.17549 0.18386 0.21958 0.22070 Eigenvalues --- 0.22377 0.22853 0.23410 0.23503 0.23664 Eigenvalues --- 0.23847 0.24399 0.24494 0.24681 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26315 0.27588 0.29312 0.29553 Eigenvalues --- 0.30185 0.31546 0.33181 0.33912 0.34345 Eigenvalues --- 0.34443 0.34481 0.34487 0.34553 0.35069 Eigenvalues --- 0.35288 0.35393 0.35408 0.35441 0.35496 Eigenvalues --- 0.35533 0.35675 0.35697 0.35928 0.36073 Eigenvalues --- 0.36630 0.38527 0.41424 0.41683 0.42276 Eigenvalues --- 0.42976 0.43072 0.44120 0.45140 0.45277 Eigenvalues --- 0.46435 0.46648 0.46692 0.46925 0.47167 Eigenvalues --- 0.47666 0.48018 0.48360 0.48594 0.50915 Eigenvalues --- 0.52125 0.52974 0.53539 0.55548 0.58129 Eigenvalues --- 0.61412 0.63575 1.22197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.97837958D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15280 -0.15280 Iteration 1 RMS(Cart)= 0.09308690 RMS(Int)= 0.00173230 Iteration 2 RMS(Cart)= 0.00298505 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29933 -0.00093 -0.00024 -0.00308 -0.00332 3.29601 R2 3.23560 0.00005 -0.00048 -0.00188 -0.00236 3.23324 R3 2.56896 -0.00033 -0.00049 -0.00235 -0.00284 2.56612 R4 2.54417 0.00114 0.00099 0.00532 0.00632 2.55049 R5 2.66159 0.00063 0.00086 0.00436 0.00522 2.66681 R6 1.83874 0.00133 0.00036 0.00323 0.00359 1.84234 R7 2.57042 -0.00107 0.00044 0.00022 0.00066 2.57109 R8 2.54995 0.00030 -0.00079 -0.00266 -0.00345 2.54650 R9 2.73286 0.00087 0.00088 0.00503 0.00590 2.73876 R10 2.50555 -0.00002 0.00005 0.00016 0.00021 2.50577 R11 2.56874 0.00009 0.00014 0.00065 0.00078 2.56952 R12 2.50138 -0.00085 0.00114 0.00341 0.00455 2.50593 R13 2.46794 0.00130 0.00016 0.00217 0.00233 2.47027 R14 2.60603 0.00039 0.00017 0.00128 0.00145 2.60748 R15 2.20962 0.00016 0.00021 0.00090 0.00111 2.21072 R16 2.04406 -0.00027 0.00016 0.00009 0.00026 2.04432 R17 2.04487 -0.00008 -0.00014 -0.00070 -0.00084 2.04403 R18 2.92987 0.00044 0.00001 0.00121 0.00122 2.93109 R19 2.06344 0.00006 -0.00038 -0.00133 -0.00171 2.06173 R20 2.06397 -0.00015 -0.00017 -0.00098 -0.00115 2.06282 R21 2.95166 0.00147 -0.00044 0.00236 0.00192 2.95358 R22 2.87515 -0.00139 0.00037 -0.00194 -0.00157 2.87358 R23 2.88862 0.00008 -0.00002 0.00012 0.00009 2.88871 R24 2.83422 0.00163 -0.00005 0.00347 0.00342 2.83764 R25 2.06707 0.00023 -0.00029 -0.00063 -0.00091 2.06616 R26 2.06471 0.00002 0.00010 0.00044 0.00054 2.06525 R27 2.06375 0.00011 -0.00018 -0.00046 -0.00064 2.06311 R28 2.06593 -0.00010 0.00002 -0.00014 -0.00013 2.06581 R29 2.59877 -0.00046 0.00005 -0.00056 -0.00051 2.59826 R30 2.04202 -0.00011 0.00004 -0.00008 -0.00004 2.04198 R31 2.76522 0.00023 -0.00014 -0.00006 -0.00020 2.76502 R32 2.69003 0.00006 -0.00049 -0.00179 -0.00228 2.68775 R33 2.65404 -0.00007 0.00035 0.00125 0.00160 2.65564 R34 2.65316 -0.00015 0.00043 0.00141 0.00184 2.65500 R35 2.61363 0.00028 -0.00011 -0.00002 -0.00013 2.61351 R36 2.05130 -0.00005 -0.00021 -0.00093 -0.00114 2.05016 R37 2.65507 -0.00025 0.00036 0.00100 0.00136 2.65643 R38 2.04995 -0.00008 -0.00006 -0.00042 -0.00049 2.04947 R39 2.65209 -0.00013 0.00031 0.00097 0.00127 2.65336 R40 2.61633 0.00028 -0.00015 -0.00016 -0.00031 2.61602 R41 2.05036 -0.00012 -0.00001 -0.00027 -0.00028 2.05008 R42 2.04954 -0.00008 -0.00002 -0.00026 -0.00028 2.04926 R43 2.63870 -0.00048 0.00022 0.00003 0.00025 2.63894 R44 2.63847 -0.00029 0.00003 -0.00035 -0.00032 2.63815 R45 2.62085 -0.00029 -0.00006 -0.00069 -0.00074 2.62011 R46 2.04572 0.00014 -0.00002 0.00021 0.00019 2.04592 R47 2.62110 -0.00013 -0.00008 -0.00048 -0.00057 2.62053 R48 2.62763 0.00027 -0.00008 0.00016 0.00008 2.62771 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00012 2.04803 R50 2.61835 0.00004 0.00007 0.00034 0.00041 2.61876 R51 2.04833 -0.00001 -0.00009 -0.00035 -0.00044 2.04789 A1 1.55901 0.00069 0.00013 0.00228 0.00242 1.56142 A2 1.85675 -0.00000 -0.00120 -0.00463 -0.00583 1.85092 A3 1.91110 0.00093 -0.00047 0.00090 0.00043 1.91152 A4 2.10331 -0.00015 0.00118 0.00434 0.00551 2.10882 A5 2.26443 -0.00077 -0.00066 -0.00459 -0.00527 2.25916 A6 1.78192 -0.00177 0.00135 -0.00026 0.00109 1.78302 A7 1.78431 -0.00154 0.00086 -0.00141 -0.00054 1.78377 A8 1.95319 0.00082 -0.00059 0.00055 -0.00003 1.95317 A9 2.01586 0.00200 -0.00153 0.00051 -0.00102 2.01485 A10 2.11790 -0.00106 0.00075 -0.00057 0.00018 2.11807 A11 2.14940 -0.00094 0.00077 0.00005 0.00082 2.15022 A12 1.93152 0.00038 -0.00021 0.00028 0.00007 1.93158 A13 2.13931 0.00015 -0.00017 0.00032 0.00014 2.13945 A14 2.21229 -0.00053 0.00037 -0.00068 -0.00032 2.21197 A15 1.95267 0.00143 -0.00045 0.00323 0.00278 1.95544 A16 1.90407 -0.00071 -0.00068 -0.00424 -0.00493 1.89915 A17 1.86366 -0.00044 0.00104 0.00120 0.00224 1.86590 A18 1.93079 0.00007 0.00038 0.00417 0.00455 1.93533 A19 1.91916 -0.00065 0.00018 -0.00294 -0.00276 1.91640 A20 1.89135 0.00024 -0.00046 -0.00170 -0.00216 1.88920 A21 1.91619 -0.00036 -0.00048 -0.00024 -0.00072 1.91547 A22 1.92105 0.00186 -0.00083 0.00890 0.00806 1.92911 A23 1.86857 -0.00108 0.00111 -0.00402 -0.00290 1.86567 A24 1.91014 -0.00054 -0.00069 -0.00253 -0.00323 1.90691 A25 1.90983 0.00130 0.00019 0.00318 0.00336 1.91319 A26 1.93767 -0.00118 0.00075 -0.00526 -0.00450 1.93317 A27 1.93601 -0.00058 0.00022 0.00297 0.00314 1.93915 A28 1.92378 0.00237 -0.00123 0.01089 0.00964 1.93342 A29 1.88671 -0.00074 0.00050 -0.00556 -0.00504 1.88167 A30 1.92400 -0.00077 0.00015 0.00201 0.00210 1.92610 A31 1.90485 0.00051 -0.00006 -0.00374 -0.00381 1.90104 A32 1.88734 -0.00081 0.00046 -0.00715 -0.00667 1.88067 A33 1.92349 0.00001 0.00048 0.00194 0.00242 1.92591 A34 1.93343 0.00006 -0.00058 -0.00201 -0.00258 1.93085 A35 1.93195 -0.00006 0.00015 0.00035 0.00049 1.93244 A36 1.89497 -0.00004 -0.00018 -0.00093 -0.00111 1.89386 A37 1.89101 0.00004 0.00033 0.00157 0.00189 1.89289 A38 1.88783 -0.00001 -0.00021 -0.00091 -0.00112 1.88671 A39 1.98730 -0.00105 0.00026 -0.00181 -0.00156 1.98573 A40 2.13182 -0.00091 0.00057 -0.00062 -0.00008 2.13175 A41 2.16406 0.00196 -0.00082 0.00242 0.00157 2.16564 A42 1.93172 0.00020 -0.00018 -0.00046 -0.00065 1.93108 A43 2.10407 -0.00018 -0.00024 -0.00145 -0.00169 2.10238 A44 2.24725 -0.00002 0.00043 0.00190 0.00233 2.24958 A45 1.99353 -0.00067 0.00038 -0.00056 -0.00018 1.99335 A46 2.08771 0.00055 -0.00013 0.00114 0.00101 2.08872 A47 2.20191 0.00012 -0.00025 -0.00060 -0.00085 2.20106 A48 2.11506 -0.00006 -0.00024 -0.00110 -0.00134 2.11372 A49 2.09676 0.00028 -0.00009 0.00046 0.00036 2.09712 A50 2.07136 -0.00022 0.00033 0.00065 0.00098 2.07234 A51 2.11093 0.00010 -0.00019 -0.00044 -0.00063 2.11030 A52 2.09648 -0.00004 0.00041 0.00147 0.00188 2.09836 A53 2.07572 -0.00006 -0.00021 -0.00102 -0.00123 2.07449 A54 2.09197 0.00006 -0.00036 -0.00124 -0.00161 2.09036 A55 2.10046 -0.00003 -0.00037 -0.00154 -0.00192 2.09855 A56 2.09074 -0.00003 0.00074 0.00279 0.00353 2.09427 A57 2.09562 0.00021 -0.00028 -0.00045 -0.00073 2.09489 A58 2.09804 -0.00012 -0.00049 -0.00224 -0.00273 2.09531 A59 2.08953 -0.00009 0.00077 0.00269 0.00345 2.09298 A60 2.09237 0.00001 -0.00059 -0.00225 -0.00284 2.08954 A61 2.09068 -0.00001 0.00074 0.00282 0.00356 2.09423 A62 2.10013 0.00000 -0.00015 -0.00057 -0.00072 2.09941 A63 2.11020 0.00014 0.00004 0.00061 0.00065 2.11085 A64 2.08039 0.00005 0.00044 0.00199 0.00243 2.08282 A65 2.09258 -0.00018 -0.00048 -0.00260 -0.00308 2.08949 A66 2.10553 -0.00032 0.00046 0.00097 0.00142 2.10695 A67 2.13586 -0.00014 -0.00007 -0.00056 -0.00066 2.13520 A68 2.04115 0.00047 -0.00037 -0.00009 -0.00047 2.04069 A69 2.09419 -0.00025 0.00004 -0.00083 -0.00080 2.09340 A70 2.08829 0.00012 0.00032 0.00168 0.00200 2.09029 A71 2.10067 0.00013 -0.00034 -0.00083 -0.00118 2.09949 A72 2.07068 -0.00022 -0.00036 -0.00206 -0.00242 2.06826 A73 2.07543 -0.00001 0.00008 0.00029 0.00037 2.07581 A74 2.13706 0.00023 0.00028 0.00177 0.00205 2.13912 A75 2.06296 -0.00014 -0.00025 -0.00125 -0.00150 2.06146 A76 2.09949 0.00020 0.00048 0.00259 0.00307 2.10256 A77 2.12074 -0.00006 -0.00023 -0.00134 -0.00157 2.11916 A78 2.08106 -0.00007 0.00004 0.00009 0.00012 2.08118 A79 2.12039 -0.00002 -0.00030 -0.00137 -0.00166 2.11873 A80 2.08173 0.00009 0.00026 0.00128 0.00154 2.08327 A81 2.08088 -0.00021 -0.00031 -0.00180 -0.00211 2.07877 A82 2.05227 0.00045 0.00005 0.00151 0.00155 2.05382 A83 2.14994 -0.00024 0.00026 0.00032 0.00058 2.15052 A84 3.14633 -0.00045 0.00104 -0.01430 -0.01326 3.13307 A85 3.13727 0.00032 -0.00105 0.00880 0.00774 3.14501 D1 -0.00261 0.00011 -0.00025 0.00537 0.00512 0.00251 D2 3.13861 -0.00019 0.00083 -0.00741 -0.00657 3.13204 D3 0.00561 -0.00008 0.00008 -0.00384 -0.00376 0.00186 D4 -3.11933 -0.00004 -0.00033 -0.00346 -0.00379 -3.12312 D5 1.17599 0.00042 0.00747 0.05639 0.06386 1.23985 D6 -0.92776 0.00013 0.00918 0.05404 0.06321 -0.86454 D7 -3.03557 0.00114 0.00807 0.05773 0.06581 -2.96977 D8 0.01032 -0.00002 -0.00031 -0.00262 -0.00294 0.00738 D9 3.06126 0.00004 0.00008 0.00387 0.00399 3.06524 D10 -0.01139 -0.00007 0.00061 0.00154 0.00214 -0.00924 D11 -3.14075 0.00007 0.00130 0.00806 0.00935 -3.13140 D12 -3.05137 -0.00019 0.00004 -0.00640 -0.00634 -3.05771 D13 0.10245 -0.00005 0.00073 0.00013 0.00087 0.10332 D14 -1.58216 0.00035 0.00125 0.01527 0.01651 -1.56565 D15 2.55892 -0.00021 0.00155 0.01079 0.01234 2.57126 D16 0.51838 0.00011 0.00187 0.01432 0.01619 0.53457 D17 1.44822 0.00053 0.00177 0.02371 0.02548 1.47370 D18 -0.69388 -0.00003 0.00207 0.01923 0.02131 -0.67257 D19 -2.73442 0.00029 0.00240 0.02276 0.02516 -2.70926 D20 -0.00639 0.00009 -0.00006 0.00300 0.00295 -0.00344 D21 3.12779 0.00001 0.00002 0.00070 0.00071 3.12851 D22 -0.00009 -0.00012 0.00040 -0.00213 -0.00174 -0.00183 D23 -3.13412 -0.00004 0.00032 0.00022 0.00055 -3.13358 D24 0.00687 0.00010 -0.00058 0.00027 -0.00031 0.00656 D25 3.13561 -0.00005 -0.00131 -0.00658 -0.00789 3.12772 D26 -0.00120 -0.00011 0.00034 -0.00530 -0.00495 -0.00615 D27 3.14077 0.00020 -0.00076 0.00776 0.00700 -3.13541 D28 0.00573 0.00004 -0.00028 0.00226 0.00198 0.00771 D29 3.13806 0.00002 -0.00021 0.00107 0.00086 3.13892 D30 0.98735 -0.00097 0.01205 0.01436 0.02641 1.01376 D31 3.09768 0.00076 0.01027 0.02360 0.03386 3.13155 D32 -1.05866 -0.00021 0.01088 0.01751 0.02838 -1.03027 D33 3.11419 -0.00084 0.01114 0.01411 0.02525 3.13944 D34 -1.05866 0.00089 0.00936 0.02334 0.03270 -1.02596 D35 1.06819 -0.00008 0.00997 0.01725 0.02722 1.09541 D36 -1.08049 -0.00090 0.01092 0.01275 0.02367 -1.05682 D37 1.02985 0.00083 0.00914 0.02198 0.03112 1.06097 D38 -3.12649 -0.00014 0.00975 0.01589 0.02564 -3.10085 D39 -1.03453 0.00063 -0.00439 0.07179 0.06739 -0.96714 D40 1.10141 0.00088 -0.00490 0.08383 0.07896 1.18036 D41 -3.12234 0.00081 -0.00475 0.07809 0.07334 -3.04899 D42 3.14127 0.00025 -0.00281 0.06810 0.06528 -3.07664 D43 -1.00598 0.00051 -0.00332 0.08015 0.07684 -0.92913 D44 1.05346 0.00043 -0.00317 0.07440 0.07123 1.12469 D45 1.03124 -0.00026 -0.00307 0.06917 0.06608 1.09732 D46 -3.11601 -0.00001 -0.00358 0.08122 0.07764 -3.03836 D47 -1.05657 -0.00008 -0.00343 0.07547 0.07203 -0.98454 D48 -0.02699 0.00025 0.00280 -0.01640 -0.01358 -0.04058 D49 -3.12880 0.00009 0.00211 -0.02614 -0.02403 3.13036 D50 2.04875 -0.00009 0.00296 -0.01725 -0.01428 2.03447 D51 -1.05306 -0.00025 0.00226 -0.02699 -0.02472 -1.07778 D52 -2.12423 -0.00066 0.00270 -0.02169 -0.01899 -2.14321 D53 1.05716 -0.00082 0.00200 -0.03143 -0.02943 1.02773 D54 1.01288 0.00101 0.00053 0.01064 0.01117 1.02405 D55 3.11037 0.00100 0.00025 0.00945 0.00970 3.12007 D56 -1.07872 0.00099 -0.00029 0.00722 0.00693 -1.07179 D57 -1.12294 -0.00108 0.00184 -0.00657 -0.00472 -1.12766 D58 0.97456 -0.00108 0.00156 -0.00776 -0.00620 0.96836 D59 3.06865 -0.00110 0.00103 -0.00999 -0.00897 3.05969 D60 3.08979 0.00006 0.00124 0.00324 0.00448 3.09427 D61 -1.09590 0.00005 0.00096 0.00205 0.00300 -1.09290 D62 0.99820 0.00004 0.00042 -0.00019 0.00023 0.99843 D63 2.34105 -0.00009 0.00192 -0.00141 0.00049 2.34154 D64 -0.80095 -0.00042 0.00311 -0.01551 -0.01242 -0.81338 D65 -1.79914 0.00026 0.00146 0.01105 0.01253 -1.78661 D66 1.34204 -0.00007 0.00266 -0.00305 -0.00038 1.34166 D67 0.28200 -0.00006 0.00174 0.00335 0.00511 0.28710 D68 -2.86001 -0.00039 0.00294 -0.01075 -0.00781 -2.86781 D69 -0.00761 0.00004 0.00008 0.00181 0.00189 -0.00572 D70 -3.13923 0.00007 0.00001 0.00308 0.00309 -3.13615 D71 3.11559 -0.00001 0.00053 0.00135 0.00188 3.11747 D72 -0.01603 0.00002 0.00046 0.00262 0.00307 -0.01295 D73 2.99544 0.00005 0.00111 0.00654 0.00765 3.00309 D74 -0.14868 0.00003 0.00118 0.00627 0.00745 -0.14123 D75 -0.15662 0.00001 0.00118 0.00521 0.00639 -0.15022 D76 2.98245 -0.00000 0.00126 0.00494 0.00620 2.98864 D77 3.13351 0.00001 0.00025 0.00144 0.00169 3.13519 D78 -0.01926 0.00002 0.00070 0.00338 0.00408 -0.01518 D79 -0.00559 0.00003 0.00017 0.00171 0.00188 -0.00371 D80 3.12483 0.00004 0.00062 0.00365 0.00427 3.12910 D81 -3.13499 -0.00001 -0.00023 -0.00126 -0.00149 -3.13648 D82 -0.00014 -0.00004 -0.00028 -0.00235 -0.00263 -0.00277 D83 0.00414 -0.00003 -0.00016 -0.00153 -0.00168 0.00245 D84 3.13899 -0.00005 -0.00020 -0.00262 -0.00282 3.13616 D85 0.00303 -0.00001 -0.00003 -0.00032 -0.00035 0.00268 D86 3.13928 -0.00001 0.00010 0.00007 0.00017 3.13945 D87 -3.12753 -0.00001 -0.00048 -0.00225 -0.00273 -3.13025 D88 0.00873 -0.00002 -0.00035 -0.00186 -0.00221 0.00652 D89 3.14112 -0.00002 -0.00015 -0.00136 -0.00151 3.13961 D90 0.00107 -0.00002 -0.00013 -0.00128 -0.00141 -0.00034 D91 0.00484 -0.00002 -0.00028 -0.00173 -0.00201 0.00283 D92 -3.13521 -0.00002 -0.00026 -0.00165 -0.00191 -3.13712 D93 3.14063 0.00003 0.00017 0.00154 0.00170 -3.14085 D94 0.00130 0.00003 0.00032 0.00214 0.00246 0.00376 D95 -0.00251 0.00002 0.00015 0.00146 0.00161 -0.00090 D96 3.14135 0.00003 0.00030 0.00206 0.00236 -3.13948 D97 -0.00014 -0.00000 -0.00000 -0.00004 -0.00005 -0.00018 D98 -3.13494 0.00003 0.00004 0.00104 0.00108 -3.13386 D99 3.13918 -0.00000 -0.00015 -0.00065 -0.00080 3.13839 D100 0.00438 0.00003 -0.00011 0.00044 0.00033 0.00471 D101 -3.10396 -0.00003 -0.00066 -0.00452 -0.00518 -3.10914 D102 0.02952 -0.00005 0.00046 -0.00124 -0.00078 0.02875 D103 -0.00006 0.00011 0.00001 0.00470 0.00471 0.00465 D104 3.13342 0.00008 0.00113 0.00798 0.00911 -3.14065 D105 -0.02458 -0.00003 0.00076 0.00333 0.00408 -0.02050 D106 3.10175 0.00006 0.00063 0.00560 0.00623 3.10797 D107 -3.12777 -0.00017 0.00006 -0.00610 -0.00603 -3.13380 D108 -0.00144 -0.00008 -0.00006 -0.00382 -0.00388 -0.00532 D109 3.14007 -0.00004 -0.00017 -0.00214 -0.00232 3.13776 D110 0.00173 -0.00007 0.00004 -0.00245 -0.00241 -0.00068 D111 0.00665 -0.00001 -0.00131 -0.00546 -0.00676 -0.00011 D112 -3.13169 -0.00004 -0.00109 -0.00576 -0.00686 -3.13854 D113 -3.14022 -0.00005 0.00018 -0.00130 -0.00112 -3.14134 D114 0.00033 0.00000 0.00032 0.00123 0.00155 0.00188 D115 -0.00189 -0.00002 -0.00004 -0.00100 -0.00103 -0.00292 D116 3.13866 0.00003 0.00010 0.00153 0.00164 3.14030 D117 0.00038 0.00005 -0.00001 0.00196 0.00194 0.00233 D118 3.14007 0.00006 -0.00007 0.00204 0.00197 -3.14114 D119 -3.14015 0.00000 -0.00016 -0.00061 -0.00076 -3.14091 D120 -0.00047 0.00001 -0.00021 -0.00052 -0.00073 -0.00120 D121 3.12785 0.00008 -0.00006 0.00271 0.00264 3.13049 D122 0.00129 -0.00001 0.00006 0.00049 0.00055 0.00184 D123 -0.01188 0.00008 -0.00001 0.00262 0.00261 -0.00926 D124 -3.13844 -0.00001 0.00012 0.00041 0.00053 -3.13791 Item Value Threshold Converged? Maximum Force 0.002370 0.000002 NO RMS Force 0.000543 0.000001 NO Maximum Displacement 0.333200 0.000006 NO RMS Displacement 0.093173 0.000004 NO Predicted change in Energy=-3.214566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941519 7.971829 6.651271 2 9 0 -2.007575 10.797270 2.970025 3 9 0 2.290629 9.641668 -0.137465 4 8 0 1.150277 8.318382 4.331716 5 7 0 1.191764 11.111555 5.033436 6 7 0 2.317319 10.829401 5.743815 7 7 0 2.683558 12.563097 4.323801 8 7 0 -0.460384 7.332025 6.496826 9 7 0 3.628039 4.267085 12.164721 10 6 0 3.173455 11.729328 5.279676 11 6 0 1.434380 12.137421 4.194015 12 6 0 0.006331 10.287758 5.162071 13 6 0 -0.000128 9.114690 4.147340 14 6 0 -1.294718 8.263204 4.351969 15 6 0 -1.300448 7.040928 3.433953 16 6 0 -1.432797 7.840036 5.786094 17 6 0 -2.187770 7.304968 8.034935 18 6 0 -0.865917 7.025710 7.779642 19 6 0 2.867065 4.740046 11.412519 20 6 0 0.089860 6.442776 8.721759 21 6 0 -0.239068 6.271862 10.077293 22 6 0 0.664753 5.713492 10.962755 23 6 0 1.932411 5.312678 10.506188 24 6 0 2.275303 5.480175 9.154942 25 6 0 1.360634 6.039090 8.278937 26 6 0 0.065254 9.664397 2.731054 27 6 0 1.157883 9.385520 1.907336 28 6 0 1.219237 9.926650 0.632267 29 6 0 0.226367 10.749405 0.122077 30 6 0 -0.869638 11.032034 0.929821 31 6 0 -0.929509 10.489814 2.203721 32 1 0 4.186638 11.788092 5.654260 33 1 0 0.678474 12.541379 3.534168 34 1 0 1.019880 7.847681 5.175464 35 1 0 -2.152754 8.894898 4.106651 36 1 0 -2.752613 7.142658 8.941710 37 1 0 -1.209274 6.585757 10.447671 38 1 0 0.400164 5.588497 12.007063 39 1 0 3.252561 5.169455 8.800927 40 1 0 1.622859 6.161810 7.233878 41 1 0 1.955652 8.749573 2.269654 42 1 0 0.309635 11.155056 -0.879460 43 1 0 -1.676174 11.668246 0.584667 44 1 0 -0.875345 10.917533 5.034193 45 1 0 0.001290 9.895551 6.180766 46 1 0 -0.424456 6.416612 3.626975 47 1 0 -2.197176 6.440365 3.598655 48 1 0 -1.283769 7.345553 2.384209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.733598 0.000000 3 F 8.732164 5.428303 0.000000 4 O 4.716273 4.239236 4.798444 0.000000 5 N 5.436847 3.819976 5.486920 2.880269 0.000000 6 N 6.053476 5.138059 6.000073 3.108251 1.360560 7 N 7.624851 5.192070 5.347152 4.513160 2.199092 8 N 2.566951 5.180739 7.544292 2.873122 4.376751 9 N 9.342502 12.607375 13.491427 9.160146 10.180247 10 C 7.307050 5.748591 5.872233 4.077552 2.090306 11 C 6.522174 3.891171 5.071850 3.832066 1.347550 12 C 4.033740 3.020015 5.806939 2.424159 1.449290 13 C 4.028348 2.871758 4.887210 1.411216 2.488623 14 C 2.843175 2.973117 5.908460 2.445702 3.841887 15 C 3.729723 3.850373 5.693392 2.905843 5.033833 16 C 1.744174 4.123815 7.224842 3.002716 4.261180 17 C 1.710954 6.154832 9.607515 5.087573 5.909345 18 C 2.544894 6.217754 8.915582 4.198122 5.335712 19 C 8.176402 11.477273 12.560267 8.117242 9.170358 20 C 3.976705 7.512876 9.672753 4.890282 6.051068 21 C 4.683028 8.609309 11.049717 6.255412 7.135153 22 C 6.057572 9.842250 11.886502 7.140859 8.035773 23 C 6.759191 10.119190 11.495905 6.911591 8.007905 24 C 6.300154 9.212369 10.181704 5.708293 7.062104 25 C 4.989319 7.884775 9.202135 4.562891 6.024259 26 C 5.222411 2.374264 3.630594 2.356088 2.943511 27 C 6.427173 3.625255 2.351581 2.648860 3.571113 28 C 7.573746 4.078653 1.349660 4.034502 4.557965 29 C 7.770509 3.619889 2.357036 4.948185 5.018425 30 C 6.811207 2.347860 3.613794 4.797589 4.592968 31 C 5.492643 1.357931 4.070601 3.683611 3.590773 32 H 8.146688 6.823132 6.461120 4.796613 3.132474 33 H 6.610709 3.251928 4.948562 4.323469 2.134401 34 H 4.229196 4.767549 5.749818 0.974923 3.271482 35 H 2.819450 2.220815 6.189818 3.360512 4.118046 36 H 2.443219 7.040760 10.682264 6.153611 6.825311 37 H 4.397103 8.619125 11.559974 6.780440 7.453977 38 H 6.747712 10.704980 12.941856 8.180825 8.930973 39 H 7.130284 9.661302 10.040959 5.857405 7.331400 40 H 4.944608 7.269662 8.178755 3.646461 5.433946 41 H 6.617080 4.515612 2.588873 2.255361 3.714967 42 H 8.798571 4.507328 2.601007 5.992475 5.978493 43 H 7.215836 2.560929 4.512651 5.766350 5.322267 44 H 3.944767 2.357371 6.196553 3.369303 2.076195 45 H 3.547141 3.893263 6.724996 2.688237 2.052379 46 H 4.230919 4.704043 5.651874 2.567718 5.160697 47 H 3.495410 4.406104 6.659379 3.907656 5.946724 48 H 4.620409 3.575112 4.940375 3.265542 5.227757 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 4.529271 6.478466 0.000000 9 N 9.274159 11.454077 7.631126 0.000000 10 C 1.325995 1.359730 5.832882 10.163443 0.000000 11 C 2.211871 1.326081 5.655519 11.414310 2.090354 12 C 2.443864 3.612120 3.276546 9.919797 3.481758 13 C 3.295380 4.373193 2.984932 10.046953 4.264991 14 C 4.644289 5.858033 2.482665 10.061889 5.730552 15 C 5.725053 6.867204 3.189301 10.402427 6.738219 16 C 4.795984 6.433505 1.307212 8.891846 6.049844 17 C 6.161712 8.071572 2.313088 7.752903 7.477243 18 C 5.361497 7.429957 1.379819 6.858176 6.685086 19 C 8.337666 10.558585 6.477214 1.169864 9.303532 20 C 5.750844 7.970422 2.458426 5.395028 7.021690 21 C 6.788616 9.012438 3.740677 4.830218 8.027850 22 C 7.492719 9.750301 4.881608 3.509684 8.647616 23 C 7.298122 9.557965 5.087063 2.592132 8.368394 24 C 6.344429 8.583378 4.240154 3.515715 7.407853 25 C 5.503560 7.743119 2.857220 4.835333 6.682866 26 C 3.937735 4.218391 4.460639 11.437591 4.518886 27 C 4.260006 4.273638 5.281956 11.726636 4.574783 28 C 5.305532 4.766814 6.629198 13.070214 5.354160 29 C 5.998534 5.194396 7.265503 14.093158 6.020498 30 C 5.776876 5.146694 6.696948 13.864221 5.979470 31 C 4.815545 4.674131 5.349996 12.598219 5.275624 32 H 2.102727 2.151744 6.493170 9.963116 1.081807 33 H 3.240250 2.155076 6.100140 12.314638 3.151373 34 H 3.301065 5.072308 2.050141 8.274834 4.440263 35 H 5.138498 6.073941 3.319582 10.943798 6.146421 36 H 7.037246 8.958694 3.356730 7.705157 8.340643 37 H 7.250630 9.401303 4.089856 5.632415 8.507221 38 H 8.388733 10.625039 5.843213 3.491442 9.521486 39 H 6.500431 8.662238 4.875607 3.502908 7.445630 40 H 4.948634 7.111266 2.500509 5.650128 6.100862 41 H 4.065253 4.392304 5.071061 10.990993 4.407065 42 H 6.928536 5.889993 8.343746 15.119742 6.816613 43 H 6.577876 5.812844 7.431997 14.731243 6.750241 44 H 3.271764 3.984763 3.894529 10.740268 4.136673 45 H 2.535151 4.214105 2.623872 8.980014 3.773239 46 H 5.609906 6.922760 3.012527 9.692073 6.625809 47 H 6.651768 7.863540 3.494410 10.584600 7.722865 48 H 6.032577 6.835530 4.194254 11.369311 6.889707 11 12 13 14 15 11 C 0.000000 12 C 2.529370 0.000000 13 C 3.346176 1.551068 0.000000 14 C 4.741570 2.539254 1.562967 0.000000 15 C 5.833628 3.903328 2.549557 1.528642 0.000000 16 C 5.405825 2.907204 2.522459 1.501617 2.487701 17 C 7.157181 4.686625 4.813966 3.908964 4.693196 18 C 6.654147 4.272405 4.278673 3.669360 4.367386 19 C 10.434584 8.833403 8.952158 8.921012 9.290841 20 C 7.398458 5.240443 5.298352 4.932148 5.500148 21 C 8.474560 6.351932 6.580509 6.152981 6.771407 22 C 9.363494 7.416560 7.645920 7.351398 7.893476 23 C 9.309601 7.551211 7.656693 7.549463 7.965848 24 C 8.344871 6.648617 6.592675 6.599913 6.924713 25 C 7.340413 5.440604 5.327390 5.236283 5.617732 26 C 3.182862 2.510358 1.520631 2.537761 3.040033 27 C 3.588636 3.568391 2.536130 3.640203 3.724388 28 C 4.197600 4.703262 3.808132 4.787819 4.746120 29 C 4.468396 5.065873 4.350440 5.136816 5.201200 30 C 4.145521 4.385568 3.845086 4.422466 4.731301 31 C 3.501978 3.109414 2.555850 3.115467 3.680473 32 H 3.135166 4.468582 5.191040 6.645755 7.587717 33 H 1.081654 2.860184 3.546644 4.781743 5.846464 34 H 4.420059 2.642241 1.924257 2.491620 3.011251 35 H 4.836230 2.777700 2.164201 1.093363 2.148524 36 H 8.063447 5.638182 5.869504 4.944372 5.696887 37 H 8.770295 6.566587 6.895774 6.322872 7.029063 38 H 10.247035 8.312164 8.623776 8.284151 8.860014 39 H 8.548799 7.069392 6.913808 7.074056 7.282631 40 H 6.707027 4.891727 4.569497 4.607984 4.874218 41 H 3.930954 3.812079 2.735706 3.890694 3.857103 42 H 5.288690 6.110998 5.433946 6.189071 6.174460 43 H 4.787804 5.068452 4.692805 5.092384 5.447171 44 H 2.743877 1.091019 2.191519 2.772501 4.215394 45 H 3.320679 1.091600 2.178203 2.772849 4.169937 46 H 6.041892 4.186630 2.780370 2.166305 1.092881 47 H 6.782264 4.701292 3.504296 2.169022 1.091753 48 H 5.798770 4.247051 2.808240 2.171240 1.093177 16 17 18 19 20 16 C 0.000000 17 C 2.431783 0.000000 18 C 2.226816 1.374939 0.000000 19 C 7.730162 6.598353 5.688340 0.000000 20 C 3.590118 2.530356 1.463184 4.225204 0.000000 21 C 4.722134 3.005990 2.498085 3.711785 1.405303 22 C 5.976598 4.386550 3.767901 2.449502 2.425782 23 C 6.323880 5.201174 4.266049 1.422294 2.802910 24 C 5.537877 4.950082 3.761302 2.448393 2.427016 25 C 4.154628 3.775336 2.486010 3.711628 1.404963 26 C 3.860793 6.226891 5.772173 10.366639 6.802058 27 C 4.913747 7.284886 6.644430 10.716820 7.499119 28 C 6.160291 8.560398 7.990512 12.076011 8.879907 29 C 6.580147 8.961334 8.584712 13.059852 9.618742 30 C 5.838612 8.130875 7.935407 12.784327 9.093746 31 C 4.484196 6.762360 6.564674 11.501120 7.739667 32 H 6.868958 8.148564 7.261256 9.196400 7.400375 33 H 5.624168 7.476113 7.129642 11.301289 8.028108 34 H 2.527559 4.331297 3.318675 7.209046 3.926181 35 H 2.109881 4.237985 4.317484 9.789641 5.686953 36 H 3.490869 1.080571 2.218942 6.592285 2.935621 37 H 4.832543 2.701114 2.725772 4.577567 2.164940 38 H 6.865102 5.041972 4.641081 2.675622 3.408710 39 H 6.178495 5.894435 4.631476 2.674586 3.410321 40 H 3.774858 4.058251 2.690388 4.585903 2.154720 41 H 4.967313 7.245226 6.425957 10.024917 7.101560 42 H 7.645590 10.026298 9.665064 14.099133 10.697537 43 H 6.462915 8.649070 8.601007 13.633905 9.830396 44 H 3.216690 4.876222 4.762758 9.635872 5.878198 45 H 2.537226 3.865365 3.397711 7.884360 4.287907 46 H 2.775731 4.829965 4.220252 8.617405 5.120745 47 H 2.707073 4.519757 4.426684 9.465415 5.610413 48 H 3.440864 5.722723 5.421032 10.272705 6.547244 21 22 23 24 25 21 C 0.000000 22 C 1.383008 0.000000 23 C 2.412324 1.405725 0.000000 24 C 2.792769 2.432385 1.404100 0.000000 25 C 2.418122 2.791620 2.411483 1.384337 0.000000 26 C 8.097477 9.150407 9.103650 7.978619 6.752768 27 C 8.854069 9.784048 9.546109 8.308318 7.199792 28 C 10.231942 11.170369 10.922073 9.670698 8.579317 29 C 10.925719 11.961308 11.844760 10.656245 9.487254 30 C 10.331171 11.458665 11.500840 10.409919 9.160410 31 C 8.958848 10.103247 10.194326 9.148047 7.871591 32 H 8.341396 8.802531 8.399627 7.463095 6.922879 33 H 9.108304 10.089803 10.121044 9.165346 8.078239 34 H 5.300573 6.178480 5.972903 4.797647 3.608138 35 H 6.796401 8.066340 8.394936 7.533476 6.156907 36 H 2.892360 4.219660 5.267435 5.299930 4.309981 37 H 1.084901 2.130290 3.390330 3.877594 3.406857 38 H 2.144672 1.084533 2.162518 3.415037 3.876140 39 H 3.877613 3.415585 2.161301 1.084853 2.146654 40 H 3.400572 3.876013 3.394829 2.140279 1.084422 41 H 8.480276 9.298076 8.924869 7.628783 6.619082 42 H 12.008209 13.037438 12.899603 11.694330 10.542957 43 H 11.013454 12.191954 12.322813 11.285212 10.005568 44 H 6.886216 8.037524 8.321095 7.514787 6.271138 45 H 5.326520 6.387270 6.590996 5.788990 4.595915 46 H 6.454605 7.449458 7.355071 6.222863 4.996981 47 H 6.770179 7.934037 8.126449 7.197038 5.892714 48 H 7.837586 8.947168 8.968999 7.873338 6.591474 26 27 28 29 30 26 C 0.000000 27 C 1.396468 0.000000 28 C 2.409431 1.386502 0.000000 29 C 2.830187 2.432088 1.386725 0.000000 30 C 2.447222 2.788797 2.381977 1.390524 0.000000 31 C 1.396047 2.380025 2.720980 2.395137 1.385788 32 H 5.480969 5.383786 6.122978 6.882417 6.961169 33 H 3.049272 3.582718 3.943383 3.880456 3.384878 34 H 3.191694 3.614507 5.000250 5.881019 5.633460 35 H 2.721021 4.004749 4.950372 4.997624 4.038067 36 H 7.271300 8.354929 9.621489 9.983430 9.102923 37 H 8.405273 9.294053 10.649009 11.225636 10.510670 38 H 10.137528 10.816470 12.201494 12.958320 12.407650 39 H 8.197975 8.347723 9.669143 10.752494 10.645031 40 H 5.913516 6.243442 7.610401 8.577524 8.347021 41 H 2.150208 1.082653 2.146824 3.406147 3.871311 42 H 3.913770 3.408374 2.149808 1.083773 2.163173 43 H 3.413936 3.871973 3.379175 2.162851 1.083696 44 H 2.785592 4.032160 4.974543 5.036955 4.105972 45 H 3.458039 4.456461 5.680687 6.122698 5.442658 46 H 3.404497 3.778276 4.897997 5.610791 5.364229 47 H 4.033076 4.773984 5.711876 6.043838 5.474346 48 H 2.705033 3.217226 3.999550 4.357058 3.984582 31 32 33 34 35 31 C 0.000000 32 H 6.306085 0.000000 33 H 2.926537 4.167667 0.000000 34 H 4.428571 5.077838 4.984096 0.000000 35 H 2.767892 7.138176 4.651926 3.507796 0.000000 36 H 7.741295 8.974441 8.376160 5.377116 5.177641 37 H 9.125931 8.897018 9.318237 5.861547 6.814016 38 H 11.040672 9.650413 10.964031 7.222098 8.936788 39 H 9.450876 7.387853 9.418595 5.030084 8.070476 40 H 7.109759 6.381474 7.434959 2.728152 5.612893 41 H 3.370006 5.066109 4.196186 3.183208 4.502741 42 H 3.388810 7.623739 4.640911 6.935798 6.002748 43 H 2.137182 7.751626 3.873796 6.552926 4.508099 44 H 2.863118 5.173590 2.702093 3.610516 2.565766 45 H 4.127520 4.623425 3.803086 2.498385 3.153278 46 H 4.344158 7.363754 6.223973 2.555755 3.059249 47 H 4.466638 8.577691 6.745065 3.849197 2.506943 48 H 3.169298 7.768831 5.671809 3.653770 2.474351 36 37 38 39 40 36 H 0.000000 37 H 2.227095 0.000000 38 H 4.663883 2.452860 0.000000 39 H 6.322616 4.962423 4.311737 0.000000 40 H 4.798282 4.304552 4.960541 2.469077 0.000000 41 H 8.322636 9.032099 10.355148 7.560209 5.608101 42 H 11.042286 12.308106 14.037708 11.755770 9.616825 43 H 9.564509 11.105338 13.105177 11.577290 9.242103 44 H 5.748261 6.941292 8.868284 8.016751 5.804872 45 H 4.773387 5.534137 7.256415 6.306504 4.204682 46 H 5.847553 6.867783 8.461185 6.468820 4.155258 47 H 5.417561 6.921423 8.841560 7.640581 5.280635 48 H 6.723057 8.099521 9.925835 8.154015 5.776592 41 42 43 44 45 41 H 0.000000 42 H 4.290995 0.000000 43 H 4.954593 2.520014 0.000000 44 H 4.511903 6.035883 4.582922 0.000000 45 H 4.519911 7.178316 6.105134 1.768493 0.000000 46 H 3.598603 6.580251 6.196942 4.737283 4.336603 47 H 4.934032 6.968926 6.056922 4.883957 4.841370 48 H 3.532456 5.263344 4.698724 4.466347 4.750548 46 47 48 46 H 0.000000 47 H 1.773106 0.000000 48 H 1.773645 1.768773 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2407111 0.0716917 0.0643126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8248689899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.001330 0.006392 -0.000228 Rot= 1.000000 0.000191 0.000424 0.000099 Ang= 0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2123 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2244 848. Error on total polarization charges = 0.01017 SCF Done: E(RM06L) = -1795.28901987 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000258031 0.000650507 -0.000549251 2 9 -0.000349998 0.001201280 0.000295473 3 9 -0.001040416 0.000251011 0.000588980 4 8 -0.001175138 -0.000995020 0.002264145 5 7 0.001627119 -0.000560899 0.001538214 6 7 -0.000304169 -0.002158279 0.001351068 7 7 -0.001175067 0.000747701 -0.000933369 8 7 -0.000062920 -0.000187223 -0.001438446 9 7 -0.000378394 0.000481376 -0.000891673 10 6 -0.003740221 0.000205055 -0.001591147 11 6 0.002732322 0.001327679 0.000408092 12 6 0.002176836 0.000233084 -0.000473932 13 6 -0.001094693 0.000362376 0.000274689 14 6 0.000158034 0.000059532 0.000547294 15 6 0.000353285 0.000041792 0.000328019 16 6 -0.000223010 -0.000926025 0.000270597 17 6 -0.000044554 -0.000057450 -0.000201972 18 6 0.000967376 -0.000329302 -0.000351863 19 6 0.000719504 -0.000976125 0.001904948 20 6 0.000489692 -0.000148016 0.000157724 21 6 0.000686575 -0.000187950 -0.001011900 22 6 0.000762363 -0.000093510 -0.000870981 23 6 0.000138056 0.000146151 -0.000329966 24 6 -0.001057145 0.000189841 0.000810452 25 6 -0.000906797 0.000309551 0.000148149 26 6 -0.000178134 -0.001332130 -0.000653522 27 6 -0.000070101 -0.000078126 0.000444243 28 6 0.000944167 -0.000005210 -0.000465074 29 6 0.000238581 -0.000137952 -0.000105767 30 6 0.000048904 -0.000146136 0.000218038 31 6 0.000138502 -0.000211474 -0.000165693 32 1 -0.000367039 -0.000086615 -0.000137372 33 1 0.000184045 0.000215691 -0.000373094 34 1 0.000578684 0.001295384 -0.000284692 35 1 0.000122224 -0.000054406 0.000038520 36 1 0.000122799 0.000004651 -0.000078143 37 1 -0.000297888 0.000194383 -0.000036488 38 1 0.000362624 -0.000152897 0.000115087 39 1 -0.000000891 -0.000035643 0.000339238 40 1 -0.000301875 0.000213645 -0.000057386 41 1 0.000074659 0.000052646 0.000098695 42 1 0.000112499 -0.000053341 0.000040700 43 1 -0.000198313 0.000061232 0.000062820 44 1 -0.000657864 0.000632479 -0.000798508 45 1 0.000408359 0.000097260 -0.000174359 46 1 -0.000309955 0.000017373 -0.000258739 47 1 -0.000263351 -0.000220945 -0.000014608 48 1 0.000308754 0.000142996 0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.003740221 RMS 0.000767181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003235073 RMS 0.000681444 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.36D-04 DEPred=-3.21D-04 R=-7.34D-01 Trust test=-7.34D-01 RLast= 2.74D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00385 0.00416 0.00576 0.00790 Eigenvalues --- 0.01020 0.01229 0.01276 0.01428 0.01512 Eigenvalues --- 0.01678 0.01703 0.01758 0.01805 0.01850 Eigenvalues --- 0.01975 0.02046 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02173 0.02192 Eigenvalues --- 0.02198 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02317 0.02337 Eigenvalues --- 0.02426 0.02473 0.02516 0.04216 0.04425 Eigenvalues --- 0.04856 0.05334 0.05412 0.05586 0.05625 Eigenvalues --- 0.05852 0.06551 0.07267 0.09488 0.12517 Eigenvalues --- 0.15116 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16056 0.16390 Eigenvalues --- 0.17346 0.17750 0.19190 0.21835 0.22038 Eigenvalues --- 0.22364 0.22742 0.23308 0.23500 0.23724 Eigenvalues --- 0.23766 0.24319 0.24606 0.24914 0.24980 Eigenvalues --- 0.24994 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26277 0.27543 0.28265 0.29223 0.29551 Eigenvalues --- 0.30146 0.31902 0.33603 0.33989 0.34437 Eigenvalues --- 0.34441 0.34487 0.34538 0.34655 0.35088 Eigenvalues --- 0.35268 0.35393 0.35408 0.35442 0.35495 Eigenvalues --- 0.35533 0.35676 0.35697 0.35928 0.36075 Eigenvalues --- 0.36638 0.38419 0.41420 0.41751 0.42291 Eigenvalues --- 0.42970 0.43022 0.43796 0.45143 0.45621 Eigenvalues --- 0.46411 0.46662 0.46700 0.46929 0.47161 Eigenvalues --- 0.47672 0.48023 0.48505 0.48697 0.50996 Eigenvalues --- 0.52062 0.53002 0.53544 0.55304 0.58485 Eigenvalues --- 0.62170 0.63809 1.22220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.29443438D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37970 0.33824 0.28206 Iteration 1 RMS(Cart)= 0.11229451 RMS(Int)= 0.00120299 Iteration 2 RMS(Cart)= 0.00361566 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00057 0.00251 -0.00501 -0.00250 3.29351 R2 3.23324 0.00073 0.00234 -0.00263 -0.00029 3.23294 R3 2.56612 0.00071 0.00267 -0.00357 -0.00091 2.56521 R4 2.55049 -0.00121 -0.00575 0.00813 0.00238 2.55287 R5 2.66681 -0.00040 -0.00483 0.00709 0.00226 2.66907 R6 1.84234 -0.00095 -0.00290 0.00417 0.00128 1.84362 R7 2.57109 -0.00186 -0.00122 0.00017 -0.00106 2.57003 R8 2.54650 0.00156 0.00360 -0.00410 -0.00050 2.54600 R9 2.73876 -0.00105 -0.00528 0.00730 0.00202 2.74078 R10 2.50577 0.00000 -0.00023 0.00032 0.00009 2.50586 R11 2.56952 -0.00022 -0.00073 0.00091 0.00017 2.56969 R12 2.50593 -0.00324 -0.00492 0.00504 0.00011 2.50604 R13 2.47027 -0.00075 -0.00175 0.00260 0.00085 2.47112 R14 2.60748 -0.00070 -0.00122 0.00145 0.00023 2.60771 R15 2.21072 -0.00102 -0.00107 0.00130 0.00023 2.21096 R16 2.04432 -0.00039 -0.00046 0.00012 -0.00034 2.04398 R17 2.04403 0.00018 0.00077 -0.00101 -0.00023 2.04379 R18 2.93109 -0.00029 -0.00078 0.00112 0.00034 2.93143 R19 2.06173 0.00099 0.00176 -0.00152 0.00024 2.06197 R20 2.06282 -0.00020 0.00102 -0.00180 -0.00078 2.06204 R21 2.95358 -0.00058 -0.00039 0.00104 0.00065 2.95423 R22 2.87358 -0.00049 0.00030 -0.00204 -0.00174 2.87184 R23 2.88871 -0.00002 -0.00002 0.00006 0.00004 2.88876 R24 2.83764 -0.00178 -0.00202 0.00215 0.00012 2.83777 R25 2.06616 -0.00014 0.00109 -0.00160 -0.00050 2.06565 R26 2.06525 -0.00030 -0.00053 0.00047 -0.00006 2.06519 R27 2.06311 0.00034 0.00073 -0.00065 0.00008 2.06319 R28 2.06581 0.00004 0.00005 -0.00009 -0.00004 2.06576 R29 2.59826 0.00065 0.00023 -0.00008 0.00015 2.59841 R30 2.04198 -0.00013 -0.00004 -0.00013 -0.00018 2.04181 R31 2.76502 0.00033 0.00038 -0.00009 0.00029 2.76531 R32 2.68775 0.00107 0.00233 -0.00247 -0.00014 2.68760 R33 2.65564 -0.00078 -0.00164 0.00176 0.00012 2.65576 R34 2.65500 -0.00127 -0.00193 0.00176 -0.00017 2.65482 R35 2.61351 0.00056 0.00029 0.00012 0.00041 2.61391 R36 2.05016 0.00031 0.00109 -0.00132 -0.00023 2.04993 R37 2.65643 -0.00107 -0.00152 0.00125 -0.00027 2.65617 R38 2.04947 0.00004 0.00042 -0.00063 -0.00021 2.04926 R39 2.65336 -0.00070 -0.00135 0.00137 0.00002 2.65338 R40 2.61602 0.00065 0.00047 -0.00008 0.00039 2.61641 R41 2.05008 -0.00010 0.00019 -0.00046 -0.00027 2.04981 R42 2.04926 0.00000 0.00022 -0.00037 -0.00015 2.04911 R43 2.63894 -0.00039 -0.00055 0.00027 -0.00029 2.63866 R44 2.63815 0.00054 0.00014 0.00009 0.00023 2.63837 R45 2.62011 -0.00016 0.00056 -0.00111 -0.00055 2.61956 R46 2.04592 0.00006 -0.00009 0.00027 0.00019 2.04610 R47 2.62053 -0.00026 0.00050 -0.00100 -0.00050 2.62003 R48 2.62771 0.00024 0.00010 0.00018 0.00028 2.62799 R49 2.04803 -0.00005 0.00009 -0.00020 -0.00012 2.04792 R50 2.61876 -0.00015 -0.00038 0.00049 0.00011 2.61887 R51 2.04789 0.00016 0.00044 -0.00048 -0.00005 2.04784 A1 1.56142 -0.00106 -0.00174 0.00167 -0.00007 1.56136 A2 1.85092 -0.00007 0.00582 -0.00867 -0.00284 1.84808 A3 1.91152 0.00116 0.00061 0.00170 0.00231 1.91383 A4 2.10882 -0.00067 -0.00559 0.00712 0.00153 2.11035 A5 2.25916 -0.00049 0.00449 -0.00794 -0.00345 2.25572 A6 1.78302 -0.00277 -0.00318 -0.00092 -0.00410 1.77892 A7 1.78377 -0.00167 -0.00125 -0.00243 -0.00368 1.78008 A8 1.95317 -0.00009 0.00110 -0.00107 0.00004 1.95321 A9 2.01485 0.00283 0.00345 0.00124 0.00469 2.01953 A10 2.11807 -0.00147 -0.00150 -0.00114 -0.00264 2.11543 A11 2.15022 -0.00137 -0.00194 -0.00011 -0.00205 2.14817 A12 1.93158 0.00044 0.00035 0.00043 0.00078 1.93236 A13 2.13945 0.00018 0.00022 0.00054 0.00078 2.14022 A14 2.21197 -0.00063 -0.00049 -0.00115 -0.00163 2.21034 A15 1.95544 0.00112 -0.00089 0.00438 0.00349 1.95893 A16 1.89915 -0.00043 0.00430 -0.00793 -0.00363 1.89552 A17 1.86590 -0.00045 -0.00330 0.00321 -0.00010 1.86580 A18 1.93533 -0.00048 -0.00351 0.00484 0.00133 1.93666 A19 1.91640 -0.00022 0.00138 -0.00318 -0.00180 1.91461 A20 1.88920 0.00045 0.00218 -0.00162 0.00056 1.88976 A21 1.91547 -0.00068 0.00134 -0.00368 -0.00235 1.91312 A22 1.92911 -0.00096 -0.00346 0.00593 0.00248 1.93159 A23 1.86567 0.00093 -0.00025 -0.00107 -0.00132 1.86435 A24 1.90691 0.00182 0.00328 -0.00041 0.00288 1.90979 A25 1.91319 -0.00076 -0.00243 0.00366 0.00124 1.91443 A26 1.93317 -0.00040 0.00140 -0.00446 -0.00306 1.93011 A27 1.93915 0.00049 -0.00236 0.00255 0.00021 1.93936 A28 1.93342 -0.00047 -0.00370 0.00759 0.00390 1.93732 A29 1.88167 -0.00004 0.00221 -0.00398 -0.00178 1.87989 A30 1.92610 -0.00088 -0.00157 -0.00109 -0.00264 1.92346 A31 1.90104 -0.00022 0.00248 -0.00478 -0.00230 1.89874 A32 1.88067 0.00116 0.00329 -0.00068 0.00260 1.88327 A33 1.92591 0.00038 -0.00240 0.00431 0.00191 1.92782 A34 1.93085 0.00012 0.00267 -0.00336 -0.00070 1.93015 A35 1.93244 -0.00031 -0.00059 -0.00005 -0.00063 1.93182 A36 1.89386 -0.00017 0.00102 -0.00165 -0.00064 1.89322 A37 1.89289 -0.00015 -0.00178 0.00196 0.00019 1.89308 A38 1.88671 0.00012 0.00108 -0.00124 -0.00017 1.88655 A39 1.98573 0.00122 0.00050 -0.00002 0.00047 1.98620 A40 2.13175 0.00200 -0.00100 0.00346 0.00245 2.13419 A41 2.16564 -0.00323 0.00054 -0.00364 -0.00312 2.16252 A42 1.93108 0.00054 0.00074 0.00001 0.00074 1.93182 A43 2.10238 -0.00021 0.00149 -0.00270 -0.00121 2.10118 A44 2.24958 -0.00033 -0.00224 0.00272 0.00047 2.25006 A45 1.99335 -0.00062 -0.00060 -0.00061 -0.00121 1.99214 A46 2.08872 0.00022 -0.00039 0.00139 0.00100 2.08972 A47 2.20106 0.00039 0.00099 -0.00079 0.00021 2.20127 A48 2.11372 0.00046 0.00128 -0.00125 0.00003 2.11374 A49 2.09712 0.00008 -0.00005 0.00046 0.00041 2.09753 A50 2.07234 -0.00054 -0.00123 0.00079 -0.00043 2.07191 A51 2.11030 0.00034 0.00075 -0.00051 0.00024 2.11054 A52 2.09836 -0.00034 -0.00193 0.00215 0.00023 2.09859 A53 2.07449 0.00000 0.00116 -0.00162 -0.00046 2.07403 A54 2.09036 0.00044 0.00167 -0.00175 -0.00008 2.09028 A55 2.09855 0.00020 0.00188 -0.00218 -0.00030 2.09824 A56 2.09427 -0.00063 -0.00355 0.00393 0.00038 2.09465 A57 2.09489 0.00023 0.00096 -0.00086 0.00010 2.09499 A58 2.09531 0.00076 0.00260 -0.00281 -0.00021 2.09511 A59 2.09298 -0.00100 -0.00356 0.00367 0.00011 2.09309 A60 2.08954 0.00070 0.00284 -0.00308 -0.00024 2.08930 A61 2.09423 -0.00068 -0.00357 0.00394 0.00037 2.09460 A62 2.09941 -0.00002 0.00073 -0.00086 -0.00013 2.09928 A63 2.11085 0.00006 -0.00048 0.00089 0.00041 2.11126 A64 2.08282 -0.00041 -0.00231 0.00262 0.00030 2.08312 A65 2.08949 0.00035 0.00280 -0.00352 -0.00071 2.08878 A66 2.10695 -0.00122 -0.00174 0.00046 -0.00126 2.10569 A67 2.13520 0.00095 0.00054 0.00036 0.00092 2.13612 A68 2.04069 0.00026 0.00097 -0.00067 0.00030 2.04099 A69 2.09340 -0.00001 0.00043 -0.00095 -0.00053 2.09287 A70 2.09029 -0.00004 -0.00183 0.00272 0.00090 2.09119 A71 2.09949 0.00005 0.00137 -0.00175 -0.00037 2.09912 A72 2.06826 0.00011 0.00217 -0.00320 -0.00103 2.06723 A73 2.07581 -0.00014 -0.00038 0.00038 -0.00001 2.07580 A74 2.13912 0.00003 -0.00179 0.00282 0.00103 2.14015 A75 2.06146 0.00004 0.00139 -0.00210 -0.00070 2.06075 A76 2.10256 -0.00015 -0.00279 0.00402 0.00123 2.10379 A77 2.11916 0.00011 0.00140 -0.00193 -0.00052 2.11864 A78 2.08118 0.00010 -0.00015 0.00040 0.00026 2.08144 A79 2.11873 0.00009 0.00158 -0.00217 -0.00059 2.11814 A80 2.08327 -0.00019 -0.00143 0.00176 0.00033 2.08360 A81 2.07877 0.00095 0.00188 -0.00166 0.00021 2.07898 A82 2.05382 -0.00054 -0.00105 0.00112 0.00006 2.05389 A83 2.15052 -0.00042 -0.00084 0.00049 -0.00035 2.15016 A84 3.13307 0.00078 0.00631 0.00065 0.00696 3.14003 A85 3.14501 -0.00021 -0.00286 0.00381 0.00095 3.14597 D1 0.00251 -0.00004 -0.00271 0.00545 0.00274 0.00525 D2 3.13204 -0.00025 0.00255 -0.01168 -0.00915 3.12289 D3 0.00186 0.00005 0.00217 -0.00356 -0.00138 0.00047 D4 -3.12312 -0.00001 0.00296 -0.00521 -0.00225 -3.12537 D5 1.23985 0.00001 -0.05341 0.07157 0.01816 1.25801 D6 -0.86454 -0.00120 -0.05616 0.07067 0.01452 -0.85003 D7 -2.96977 -0.00074 -0.05572 0.07333 0.01761 -2.95216 D8 0.00738 0.00008 0.00239 -0.00283 -0.00043 0.00695 D9 3.06524 0.00008 -0.00262 0.00664 0.00400 3.06924 D10 -0.00924 -0.00011 -0.00245 0.00200 -0.00044 -0.00968 D11 -3.13140 -0.00012 -0.00820 0.01130 0.00312 -3.12829 D12 -3.05771 -0.00011 0.00386 -0.00954 -0.00570 -3.06340 D13 0.10332 -0.00012 -0.00188 -0.00025 -0.00214 0.10118 D14 -1.56565 0.00002 -0.01254 0.02397 0.01143 -1.55422 D15 2.57126 0.00019 -0.01051 0.02047 0.00997 2.58123 D16 0.53457 0.00012 -0.01350 0.02471 0.01122 0.54579 D17 1.47370 0.00011 -0.01907 0.03627 0.01720 1.49090 D18 -0.67257 0.00027 -0.01705 0.03278 0.01574 -0.65684 D19 -2.70926 0.00020 -0.02003 0.03702 0.01698 -2.69228 D20 -0.00344 -0.00005 -0.00172 0.00289 0.00117 -0.00227 D21 3.12851 0.00002 -0.00048 0.00116 0.00068 3.12919 D22 -0.00183 -0.00001 0.00033 -0.00175 -0.00141 -0.00324 D23 -3.13358 -0.00007 -0.00094 0.00003 -0.00091 -3.13449 D24 0.00656 0.00006 0.00126 -0.00023 0.00103 0.00760 D25 3.12772 0.00008 0.00731 -0.00997 -0.00266 3.12506 D26 -0.00615 0.00002 0.00243 -0.00572 -0.00329 -0.00944 D27 -3.13541 0.00018 -0.00293 0.01173 0.00878 -3.12663 D28 0.00771 0.00002 -0.00071 0.00292 0.00220 0.00991 D29 3.13892 0.00004 -0.00014 0.00173 0.00159 3.14051 D30 1.01376 0.00031 -0.03863 0.04210 0.00347 1.01723 D31 3.13155 -0.00015 -0.03997 0.04685 0.00688 3.13843 D32 -1.03027 0.00004 -0.03769 0.04340 0.00571 -1.02456 D33 3.13944 0.00021 -0.03622 0.03842 0.00220 -3.14155 D34 -1.02596 -0.00026 -0.03756 0.04317 0.00561 -1.02035 D35 1.09541 -0.00007 -0.03528 0.03972 0.00444 1.09985 D36 -1.05682 0.00032 -0.03485 0.03742 0.00257 -1.05425 D37 1.06097 -0.00014 -0.03618 0.04217 0.00598 1.06695 D38 -3.10085 0.00004 -0.03391 0.03872 0.00481 -3.09604 D39 -0.96714 -0.00081 -0.03371 -0.04758 -0.08128 -1.04842 D40 1.18036 -0.00192 -0.03994 -0.04182 -0.08176 1.09861 D41 -3.04899 -0.00081 -0.03673 -0.04076 -0.07749 -3.12648 D42 -3.07664 -0.00053 -0.03531 -0.04649 -0.08180 3.12475 D43 -0.92913 -0.00164 -0.04154 -0.04073 -0.08228 -1.01141 D44 1.12469 -0.00053 -0.03833 -0.03967 -0.07801 1.04669 D45 1.09732 -0.00052 -0.03532 -0.04796 -0.08327 1.01405 D46 -3.03836 -0.00163 -0.04155 -0.04220 -0.08375 -3.12212 D47 -0.98454 -0.00052 -0.03834 -0.04114 -0.07948 -1.06402 D48 -0.04058 0.00027 0.00325 0.01299 0.01624 -0.02434 D49 3.13036 0.00057 0.01102 0.00694 0.01796 -3.13486 D50 2.03447 -0.00043 0.00339 0.00997 0.01336 2.04783 D51 -1.07778 -0.00012 0.01116 0.00392 0.01508 -1.06270 D52 -2.14321 0.00109 0.00679 0.00901 0.01580 -2.12742 D53 1.02773 0.00139 0.01456 0.00296 0.01752 1.04524 D54 1.02405 -0.00035 -0.00791 0.01552 0.00760 1.03165 D55 3.12007 -0.00024 -0.00648 0.01407 0.00759 3.12766 D56 -1.07179 -0.00020 -0.00377 0.01029 0.00652 -1.06527 D57 -1.12766 0.00052 -0.00048 0.00481 0.00433 -1.12332 D58 0.96836 0.00064 0.00096 0.00337 0.00433 0.97269 D59 3.05969 0.00067 0.00367 -0.00041 0.00326 3.06295 D60 3.09427 -0.00024 -0.00506 0.00917 0.00410 3.09837 D61 -1.09290 -0.00013 -0.00363 0.00772 0.00410 -1.08880 D62 0.99843 -0.00009 -0.00092 0.00394 0.00303 1.00146 D63 2.34154 0.00000 -0.00384 -0.00502 -0.00885 2.33269 D64 -0.81338 -0.00019 0.00196 -0.02391 -0.02194 -0.83531 D65 -1.78661 -0.00031 -0.01047 0.00275 -0.00773 -1.79434 D66 1.34166 -0.00050 -0.00466 -0.01615 -0.02081 1.32085 D67 0.28710 -0.00038 -0.00639 -0.00406 -0.01046 0.27664 D68 -2.86781 -0.00057 -0.00058 -0.02295 -0.02354 -2.89136 D69 -0.00572 -0.00005 -0.00133 0.00121 -0.00012 -0.00584 D70 -3.13615 -0.00008 -0.00194 0.00247 0.00054 -3.13561 D71 3.11747 0.00002 -0.00214 0.00297 0.00082 3.11830 D72 -0.01295 -0.00000 -0.00275 0.00423 0.00148 -0.01148 D73 3.00309 0.00004 -0.00678 0.01161 0.00482 3.00791 D74 -0.14123 0.00005 -0.00681 0.01171 0.00490 -0.13633 D75 -0.15022 0.00006 -0.00615 0.01027 0.00412 -0.14610 D76 2.98864 0.00007 -0.00617 0.01037 0.00420 2.99285 D77 3.13519 0.00001 -0.00151 0.00239 0.00089 3.13608 D78 -0.01518 -0.00003 -0.00382 0.00525 0.00143 -0.01375 D79 -0.00371 -0.00001 -0.00149 0.00229 0.00081 -0.00290 D80 3.12910 -0.00004 -0.00380 0.00515 0.00135 3.13045 D81 -3.13648 0.00000 0.00135 -0.00203 -0.00068 -3.13716 D82 -0.00277 0.00003 0.00214 -0.00292 -0.00078 -0.00355 D83 0.00245 0.00001 0.00133 -0.00193 -0.00060 0.00185 D84 3.13616 0.00005 0.00213 -0.00283 -0.00070 3.13546 D85 0.00268 -0.00001 0.00027 -0.00057 -0.00029 0.00238 D86 3.13945 -0.00001 -0.00029 0.00009 -0.00020 3.13925 D87 -3.13025 0.00003 0.00258 -0.00341 -0.00083 -3.13108 D88 0.00652 0.00002 0.00202 -0.00275 -0.00073 0.00578 D89 3.13961 0.00001 0.00122 -0.00184 -0.00062 3.13899 D90 -0.00034 0.00002 0.00112 -0.00156 -0.00044 -0.00078 D91 0.00283 0.00001 0.00176 -0.00248 -0.00072 0.00212 D92 -3.13712 0.00002 0.00167 -0.00220 -0.00053 -3.13765 D93 -3.14085 -0.00000 -0.00137 0.00219 0.00082 -3.14003 D94 0.00376 -0.00003 -0.00211 0.00287 0.00076 0.00452 D95 -0.00090 -0.00001 -0.00127 0.00191 0.00064 -0.00026 D96 -3.13948 -0.00003 -0.00202 0.00259 0.00057 -3.13890 D97 -0.00018 -0.00001 0.00004 -0.00015 -0.00011 -0.00030 D98 -3.13386 -0.00004 -0.00074 0.00072 -0.00002 -3.13388 D99 3.13839 0.00002 0.00078 -0.00082 -0.00005 3.13834 D100 0.00471 -0.00001 -0.00000 0.00005 0.00005 0.00475 D101 -3.10914 0.00008 0.00443 -0.00437 0.00006 -3.10908 D102 0.02875 0.00009 -0.00037 0.00259 0.00222 0.03097 D103 0.00465 -0.00020 -0.00294 0.00138 -0.00156 0.00309 D104 -3.14065 -0.00018 -0.00774 0.00835 0.00060 -3.14005 D105 -0.02050 0.00038 -0.00393 0.01046 0.00654 -0.01396 D106 3.10797 -0.00011 -0.00503 0.00546 0.00044 3.10842 D107 -3.13380 0.00070 0.00362 0.00461 0.00823 -3.12557 D108 -0.00532 0.00021 0.00252 -0.00039 0.00213 -0.00320 D109 3.13776 0.00009 0.00176 -0.00118 0.00058 3.13834 D110 -0.00068 0.00005 0.00142 -0.00160 -0.00018 -0.00085 D111 -0.00011 0.00008 0.00661 -0.00819 -0.00159 -0.00169 D112 -3.13854 0.00003 0.00627 -0.00861 -0.00235 -3.14089 D113 -3.14134 0.00006 0.00037 0.00031 0.00068 -3.14067 D114 0.00188 -0.00007 -0.00155 0.00117 -0.00038 0.00150 D115 -0.00292 0.00011 0.00071 0.00073 0.00144 -0.00148 D116 3.14030 -0.00002 -0.00121 0.00159 0.00038 3.14068 D117 0.00233 -0.00011 -0.00118 0.00029 -0.00089 0.00144 D118 -3.14114 -0.00022 -0.00110 -0.00165 -0.00275 3.13929 D119 -3.14091 0.00003 0.00076 -0.00058 0.00017 -3.14073 D120 -0.00120 -0.00009 0.00084 -0.00252 -0.00168 -0.00288 D121 3.13049 -0.00053 -0.00152 -0.00541 -0.00692 3.12357 D122 0.00184 -0.00005 -0.00046 -0.00045 -0.00091 0.00093 D123 -0.00926 -0.00042 -0.00160 -0.00350 -0.00510 -0.01436 D124 -3.13791 0.00006 -0.00054 0.00146 0.00091 -3.13700 Item Value Threshold Converged? Maximum Force 0.003235 0.000002 NO RMS Force 0.000681 0.000001 NO Maximum Displacement 0.437758 0.000006 NO RMS Displacement 0.112753 0.000004 NO Predicted change in Energy=-4.331977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931449 8.027240 6.729857 2 9 0 -1.979218 10.815702 2.879194 3 9 0 2.381634 9.443646 -0.048090 4 8 0 1.133947 8.410537 4.462719 5 7 0 1.131572 11.244657 5.000289 6 7 0 2.246141 11.011018 5.743760 7 7 0 2.612486 12.689217 4.253292 8 7 0 -0.465006 7.348006 6.524219 9 7 0 3.655819 4.085420 12.057338 10 6 0 3.094746 11.904270 5.253491 11 6 0 1.373209 12.236165 4.120688 12 6 0 -0.048019 10.413180 5.144332 13 6 0 -0.018468 9.183455 4.199200 14 6 0 -1.313344 8.333591 4.411247 15 6 0 -1.335478 7.121790 3.479652 16 6 0 -1.438599 7.891183 5.840805 17 6 0 -2.169389 7.316367 8.086604 18 6 0 -0.856374 7.019715 7.806130 19 6 0 2.887273 4.589082 11.333091 20 6 0 0.102090 6.398490 8.720887 21 6 0 -0.212547 6.197786 10.075795 22 6 0 0.693893 5.604291 10.935702 23 6 0 1.949699 5.197011 10.453271 24 6 0 2.278287 5.393032 9.102298 25 6 0 1.361034 5.987232 8.252280 26 6 0 0.084809 9.649061 2.756262 27 6 0 1.195628 9.315841 1.978608 28 6 0 1.292397 9.780925 0.676334 29 6 0 0.319246 10.577780 0.093003 30 6 0 -0.793925 10.915020 0.855293 31 6 0 -0.889644 10.449520 2.157104 32 1 0 4.099625 11.995401 5.643143 33 1 0 0.623105 12.600193 3.431824 34 1 0 0.973766 7.976538 5.321661 35 1 0 -2.170885 8.970907 4.180355 36 1 0 -2.724418 7.144652 8.997586 37 1 0 -1.173504 6.515251 10.466337 38 1 0 0.439991 5.456934 11.979634 39 1 0 3.246055 5.076996 8.727936 40 1 0 1.612542 6.131848 7.207468 41 1 0 1.978909 8.695955 2.396414 42 1 0 0.429842 10.923405 -0.928144 43 1 0 -1.585406 11.536594 0.453363 44 1 0 -0.931136 11.026706 4.959158 45 1 0 -0.075428 10.078539 6.182575 46 1 0 -0.463828 6.487110 3.657789 47 1 0 -2.236038 6.527008 3.644700 48 1 0 -1.325002 7.438742 2.433508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848698 0.000000 3 F 8.727864 5.428495 0.000000 4 O 4.670575 4.240774 4.792853 0.000000 5 N 5.463635 3.789466 5.503855 2.884652 0.000000 6 N 6.056629 5.108576 6.001711 3.104922 1.360001 7 N 7.655234 5.146061 5.393414 4.531781 2.199515 8 N 2.566513 5.253947 7.462594 2.816984 4.478315 9 N 9.344094 12.699948 13.299456 9.096412 10.364770 10 C 7.316149 5.706783 5.888120 4.083652 2.086446 11 C 6.561470 3.846789 5.117988 3.848332 1.347284 12 C 4.064575 3.003732 5.814160 2.423266 1.450357 13 C 4.028215 2.872488 4.885454 1.412411 2.492566 14 C 2.843953 2.991898 5.896674 2.449041 3.846932 15 C 3.732398 3.797359 5.626091 2.953871 5.039514 16 C 1.742850 4.197168 7.189117 2.964260 4.307903 17 C 1.710801 6.276833 9.560877 5.024120 5.987750 18 C 2.545468 6.320205 8.834529 4.132089 5.447459 19 C 8.177299 11.572463 12.383608 8.054792 9.353264 20 C 3.977359 7.613737 9.558465 4.821313 6.195807 21 C 4.683442 8.731400 10.943419 6.181904 7.282741 22 C 6.058293 9.960504 11.757245 7.068817 8.199660 23 C 6.760149 10.216297 11.335743 6.846818 8.184031 24 C 6.301498 9.287557 10.007385 5.651597 7.237607 25 C 4.990473 7.958735 9.049009 4.503859 6.186163 26 C 5.245719 2.374104 3.630701 2.355128 2.945725 27 C 6.423988 3.624953 2.351690 2.644653 3.585386 28 C 7.586924 4.077600 1.350919 4.029861 4.567817 29 C 7.817934 3.619724 2.357882 4.945209 5.018570 30 C 6.886130 2.347543 3.614583 4.796107 4.582269 31 C 5.562956 1.357452 4.071353 3.683508 3.577884 32 H 8.146364 6.781109 6.469395 4.799989 3.128293 33 H 6.665116 3.203418 5.016573 4.344757 2.134502 34 H 4.151661 4.769341 5.741840 0.975599 3.287671 35 H 2.822928 2.265618 6.231264 3.363875 4.092486 36 H 2.442216 7.174026 10.638675 6.087238 6.903411 37 H 4.397472 8.758299 11.479010 6.705212 7.586721 38 H 6.747832 10.834527 12.819126 8.106131 9.093255 39 H 7.131466 9.718230 9.840401 5.810815 7.510421 40 H 4.946562 7.319370 8.012655 3.599323 5.589614 41 H 6.583124 4.515880 2.587823 2.250565 3.740859 42 H 8.850482 4.506772 2.602628 5.989297 5.978457 43 H 7.315858 2.561139 4.513234 5.765592 5.304878 44 H 4.016643 2.338642 6.209110 3.369771 2.074598 45 H 3.558679 3.883317 6.727662 2.683789 2.052920 46 H 4.230692 4.651809 5.529132 2.626855 5.194406 47 H 3.500355 4.364041 6.592903 3.946345 5.952699 48 H 4.624458 3.468500 4.890513 3.332944 5.206544 6 7 8 9 10 6 N 0.000000 7 N 2.274215 0.000000 8 N 4.623537 6.569368 0.000000 9 N 9.476939 11.662633 7.631584 0.000000 10 C 1.326044 1.359821 5.919976 10.379863 0.000000 11 C 2.212998 1.326140 5.748921 11.603249 2.087364 12 C 2.445382 3.612835 3.387220 10.077134 3.480263 13 C 3.294557 4.383516 2.995660 10.061843 4.266903 14 C 4.649101 5.865882 2.481069 10.059933 5.735013 15 C 5.751546 6.868856 3.174631 10.378308 6.756146 16 C 4.829089 6.477083 1.307662 8.892818 6.082846 17 C 6.215808 8.150345 2.312352 7.754921 7.535682 18 C 5.459806 7.536505 1.379942 6.858771 6.781312 19 C 8.537736 10.761563 6.478787 1.169988 9.514019 20 C 5.893696 8.113861 2.459376 5.395478 7.161874 21 C 6.926679 9.166298 3.741716 4.832479 8.170481 22 C 7.654961 9.926317 4.883111 3.512555 8.817106 23 C 7.487994 9.747419 5.088716 2.592202 8.563654 24 C 6.545424 8.766918 4.241942 3.512792 7.607637 25 C 5.684586 7.904090 2.858728 4.833362 6.856371 26 C 3.930831 4.227624 4.449118 11.411233 4.514625 27 C 4.260702 4.308288 5.224237 11.618548 4.586009 28 C 5.301090 4.795355 6.573074 12.944179 5.357930 29 C 5.985956 5.198569 7.239269 14.015305 6.007795 30 C 5.757459 5.128139 6.705855 13.853861 5.953530 31 C 4.797138 4.655659 5.373211 12.616562 5.251597 32 H 2.101079 2.150500 6.573463 10.193462 1.081626 33 H 3.241107 2.154153 6.191313 12.493927 3.148300 34 H 3.317405 5.102564 1.977691 8.228217 4.464334 35 H 5.110421 6.059025 3.322277 10.948302 6.122345 36 H 7.088204 9.040635 3.356165 7.708982 8.398505 37 H 7.362651 9.542196 4.090935 5.635399 8.627471 38 H 8.543779 10.803796 5.844376 3.496946 9.687975 39 H 6.716975 8.852669 4.877071 3.498007 7.662005 40 H 5.133244 7.261276 2.502413 5.646600 6.271827 41 H 4.078683 4.449220 4.982816 10.835244 4.438610 42 H 6.915268 5.893158 8.313961 15.026234 6.802677 43 H 6.553265 5.778434 7.460219 14.752718 6.714182 44 H 3.272757 3.977366 4.024864 10.936442 4.130917 45 H 2.540032 4.214576 2.779263 9.184363 3.774453 46 H 5.671062 6.948702 2.992918 9.658780 6.674978 47 H 6.678498 7.864565 3.478825 10.556885 7.740827 48 H 6.039204 6.810500 4.181117 11.343344 6.886756 11 12 13 14 15 11 C 0.000000 12 C 2.528044 0.000000 13 C 3.355885 1.551248 0.000000 14 C 4.746796 2.542274 1.563310 0.000000 15 C 5.822778 3.906656 2.550045 1.528666 0.000000 16 C 5.453800 2.962981 2.526184 1.501682 2.485486 17 C 7.244508 4.769427 4.819169 3.908428 4.685859 18 C 6.764974 4.387963 4.288800 3.668831 4.354121 19 C 10.620218 8.990928 8.969057 8.920675 9.269452 20 C 7.540294 5.378849 5.311894 4.931640 5.482728 21 C 8.627858 6.489680 6.594411 6.153090 6.754543 22 C 9.533501 7.564114 7.661484 7.351639 7.874886 23 C 9.485971 7.706110 7.673254 7.549281 7.945346 24 C 8.512583 6.802873 6.609293 6.599444 6.903771 25 C 7.491286 5.588720 5.342876 5.235574 5.597890 26 C 3.196051 2.510857 1.519712 2.534614 2.987910 27 C 3.626064 3.573881 2.534282 3.630081 3.670626 28 C 4.230639 4.707384 3.806037 4.778518 4.672828 29 C 4.481442 5.067336 4.349603 5.133123 5.113841 30 C 4.135783 4.382246 3.844654 4.424746 4.644258 31 C 3.488304 3.103737 2.555782 3.120551 3.608558 32 H 3.131961 4.467122 5.191406 6.650312 7.614008 33 H 1.081529 2.857641 3.560137 4.786752 5.818181 34 H 4.443683 2.648153 1.923823 2.487411 3.075093 35 H 4.819343 2.741526 2.162968 1.093097 2.146654 36 H 8.154642 5.717863 5.873959 4.943604 5.690103 37 H 8.915260 6.692108 6.908721 6.323767 7.014833 38 H 10.420744 8.457180 8.638998 8.284312 8.841590 39 H 8.717109 7.222742 6.930336 7.073000 7.260586 40 H 6.844573 5.034262 4.584995 4.607313 4.854629 41 H 3.984104 3.822087 2.734449 3.876827 3.825777 42 H 5.301320 6.112581 5.433053 6.185057 6.082541 43 H 4.763620 5.062688 4.692958 5.098833 5.358301 44 H 2.734195 1.091146 2.192732 2.774736 4.195331 45 H 3.317420 1.091185 2.176740 2.777568 4.199510 46 H 6.053149 4.218617 2.785991 2.167686 1.092852 47 H 6.771093 4.705174 3.504540 2.168571 1.091794 48 H 5.756925 4.222148 2.805125 2.170792 1.093155 16 17 18 19 20 16 C 0.000000 17 C 2.430655 0.000000 18 C 2.227318 1.375019 0.000000 19 C 7.731898 6.599060 5.688789 0.000000 20 C 3.591202 2.530698 1.463337 4.225495 0.000000 21 C 4.722917 3.006216 2.498292 3.711820 1.405366 22 C 5.977907 4.387134 3.768418 2.449385 2.426188 23 C 6.325660 5.201891 4.266574 1.422219 2.803277 24 C 5.540157 4.951028 3.761948 2.448190 2.427396 25 C 4.156704 3.775968 2.486357 3.711553 1.404872 26 C 3.863329 6.239825 5.770654 10.345008 6.792883 27 C 4.887266 7.254575 6.591124 10.616509 7.427321 28 C 6.140131 8.542254 7.942007 11.960991 8.807526 29 C 6.583695 8.984863 8.575210 12.992260 9.589265 30 C 5.866389 8.193538 7.968151 12.780961 9.114245 31 C 4.518416 6.827398 6.608794 11.524260 7.776736 32 H 6.896056 8.195389 7.348326 9.418007 7.535131 33 H 5.677022 7.575210 7.243283 11.477559 8.167421 34 H 2.469069 4.237943 3.230714 7.160563 3.847700 35 H 2.111667 4.242203 4.322190 9.795253 5.692115 36 H 3.489400 1.080478 2.219182 6.593679 2.936404 37 H 4.833116 2.701241 2.726125 4.577259 2.165033 38 H 6.865850 5.042027 4.641227 2.675887 3.408832 39 H 6.180708 5.895178 4.631826 2.674625 3.410412 40 H 3.777895 4.059429 2.691143 4.585393 2.154762 41 H 4.918419 7.175647 6.333533 9.877030 6.985682 42 H 7.648798 10.051488 9.653015 14.017863 10.662367 43 H 6.506543 8.741724 8.660074 13.661671 9.879257 44 H 3.296411 5.008074 4.915976 9.831087 6.052979 45 H 2.599917 3.954693 3.549960 8.089472 4.474070 46 H 2.772572 4.817780 4.200772 8.587354 5.095398 47 H 2.705505 4.511989 4.411772 9.440086 5.590263 48 H 3.439081 5.717120 5.409275 10.250190 6.530686 21 22 23 24 25 21 C 0.000000 22 C 1.383224 0.000000 23 C 2.412332 1.405584 0.000000 24 C 2.792773 2.432346 1.404110 0.000000 25 C 2.417787 2.791501 2.411501 1.384542 0.000000 26 C 8.097857 9.145184 9.085291 7.949673 6.726363 27 C 8.790316 9.708598 9.452688 8.204117 7.103940 28 C 10.171214 11.093110 10.818170 9.551044 8.473002 29 C 10.914361 11.934826 11.787544 10.577657 9.419780 30 C 10.373425 11.490522 11.504099 10.389607 9.145620 31 C 9.013399 10.151237 10.221404 9.156395 7.882178 32 H 8.476766 8.969753 8.601024 7.672959 7.099688 33 H 9.264528 10.259427 10.289202 9.318641 8.216604 34 H 5.212781 6.101094 5.917063 4.761249 3.563123 35 H 6.803051 8.073151 8.400653 7.538026 6.160953 36 H 2.892851 4.220646 5.268747 5.301528 4.311151 37 H 1.084779 2.130098 3.390032 3.877478 3.406572 38 H 2.144591 1.084423 2.162535 3.415037 3.875913 39 H 3.877476 3.415525 2.161418 1.084712 2.146644 40 H 3.400381 3.875817 3.394530 2.139964 1.084344 41 H 8.367569 9.172191 8.783872 7.481163 6.481521 42 H 11.992948 13.004366 12.831140 11.602221 10.464851 43 H 11.089582 12.258338 12.356595 11.290508 10.014991 44 H 7.072115 8.231791 8.512922 7.694432 6.441661 45 H 5.498746 6.572896 6.794799 6.001561 4.804779 46 H 6.429436 7.422109 7.325847 6.193454 4.968838 47 H 6.749955 7.911676 8.102218 7.172894 5.870271 48 H 7.821897 8.929079 8.947940 7.851203 6.571133 26 27 28 29 30 26 C 0.000000 27 C 1.396317 0.000000 28 C 2.408684 1.386212 0.000000 29 C 2.830269 2.432291 1.386462 0.000000 30 C 2.447143 2.788822 2.381373 1.390671 0.000000 31 C 1.396167 2.380220 2.720478 2.395491 1.385844 32 H 5.473403 5.389069 6.119936 6.863306 6.930913 33 H 3.074951 3.636838 3.998618 3.915381 3.389143 34 H 3.188863 3.608179 4.993635 5.876539 5.630972 35 H 2.752469 4.037336 4.992856 5.048686 4.090432 36 H 7.288206 8.327478 9.608745 10.017078 9.178204 37 H 8.417207 9.246493 10.610817 11.240039 10.577061 38 H 10.137587 10.746287 12.132109 12.943324 12.452478 39 H 8.158317 8.229549 9.527434 10.648328 10.601060 40 H 5.875201 6.136172 7.488255 8.488494 8.307825 41 H 2.150702 1.082751 2.146423 3.406090 3.871423 42 H 3.913802 3.408797 2.150259 1.083712 2.162943 43 H 3.414051 3.871985 3.378438 2.162610 1.083672 44 H 2.789767 4.041518 4.983838 5.044249 4.107677 45 H 3.456841 4.457649 5.681391 6.122736 5.440209 46 H 3.333419 3.684448 4.777302 5.482196 5.250651 47 H 3.990346 4.725440 5.643494 5.962615 5.395844 48 H 2.641447 3.175533 3.927373 4.246771 3.854518 31 32 33 34 35 31 C 0.000000 32 H 6.279731 0.000000 33 H 2.922107 4.164361 0.000000 34 H 4.427455 5.101529 5.007258 0.000000 35 H 2.814502 7.113831 4.640947 3.490011 0.000000 36 H 7.815417 9.019402 8.482131 5.280249 5.181440 37 H 9.197956 9.005617 9.473051 5.763143 6.821919 38 H 11.098466 9.813031 11.141128 7.138762 8.943905 39 H 9.441602 7.622916 9.566982 5.017305 8.073801 40 H 7.099958 6.558502 7.554731 2.714256 5.615869 41 H 3.370587 5.091662 4.260675 3.175680 4.525355 42 H 3.388859 7.602519 4.675285 6.931085 6.055807 43 H 2.137417 7.711284 3.857459 6.551617 4.562457 44 H 2.861184 5.168632 2.687800 3.614358 2.523850 45 H 4.123711 4.625626 3.796487 2.502077 3.102688 46 H 4.258411 7.423476 6.213071 2.655850 3.058818 47 H 4.405884 8.604517 6.715920 3.900792 2.502761 48 H 3.054622 7.777626 5.606454 3.730280 2.472756 36 37 38 39 40 36 H 0.000000 37 H 2.226816 0.000000 38 H 4.664171 2.452238 0.000000 39 H 6.324118 4.962168 4.311831 0.000000 40 H 4.799949 4.304564 4.960236 2.468380 0.000000 41 H 8.252473 8.934027 10.232186 7.402073 5.463983 42 H 11.079190 12.322205 14.017601 11.634063 9.515565 43 H 9.674206 11.209068 13.187852 11.555863 9.222586 44 H 5.881761 7.123271 9.065839 8.188508 5.956915 45 H 4.852745 5.679209 7.431742 6.521238 4.413164 46 H 5.835757 6.845491 8.433934 6.438792 4.127680 47 H 5.410489 6.903901 8.819145 7.615456 5.259376 48 H 6.718034 8.087158 9.908142 8.129713 5.755678 41 42 43 44 45 41 H 0.000000 42 H 4.291134 0.000000 43 H 4.954697 2.519084 0.000000 44 H 4.524204 6.043447 4.581511 0.000000 45 H 4.524031 7.178539 6.101626 1.768617 0.000000 46 H 3.526617 6.442836 6.084700 4.745510 4.407239 47 H 4.901870 6.880852 5.975275 4.865989 4.870567 48 H 3.535222 5.150054 4.558638 4.405397 4.752417 46 47 48 46 H 0.000000 47 H 1.772708 0.000000 48 H 1.773722 1.768681 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363552 0.0710511 0.0644729 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.7138676729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.048347 0.000644 -0.004154 Rot= 0.999999 -0.000309 -0.000695 0.001286 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1440 982. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3515 3366. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28936498 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000400835 0.000853119 -0.000430550 2 9 -0.000901643 0.000444542 0.000527827 3 9 -0.001693999 0.000533110 0.000878656 4 8 -0.002364006 0.000150545 0.001075216 5 7 -0.000362230 -0.001680991 0.001423254 6 7 -0.000182069 -0.001056641 0.000239543 7 7 -0.001536581 -0.000589816 -0.000288016 8 7 -0.000420625 0.000582014 0.000108791 9 7 -0.000752598 0.000707779 -0.000835919 10 6 -0.001547938 0.000411741 -0.000797855 11 6 0.002318164 0.001785894 0.000161897 12 6 0.001698892 0.000082603 -0.000527444 13 6 0.000626050 -0.000024458 0.000227343 14 6 0.000720916 0.000054305 0.000275146 15 6 0.000106186 -0.000221906 0.000265275 16 6 0.000432185 -0.000352347 -0.000419581 17 6 0.000048387 -0.000195730 -0.000095168 18 6 0.000577781 -0.000139590 -0.000266343 19 6 0.001324209 -0.001349041 0.001627034 20 6 0.000476508 -0.000128038 0.000195748 21 6 0.000759334 -0.000246245 -0.000958042 22 6 0.000544609 0.000087866 -0.001151403 23 6 0.000004282 0.000206724 -0.000094061 24 6 -0.001275298 0.000310852 0.000803986 25 6 -0.000726481 0.000228277 0.000161763 26 6 0.000103808 -0.000059907 -0.000688342 27 6 -0.000157967 -0.000166237 0.000237869 28 6 0.001751073 -0.000441360 -0.001058968 29 6 0.000058841 -0.000132751 -0.000025783 30 6 0.000082644 -0.000145714 0.000234271 31 6 0.000843306 0.000112893 -0.000395616 32 1 -0.000133884 -0.000028465 -0.000063362 33 1 -0.000028862 0.000058058 -0.000433413 34 1 0.000959145 -0.000109414 -0.000558779 35 1 -0.000343071 0.000444564 -0.000153434 36 1 0.000081482 -0.000103706 -0.000029352 37 1 -0.000335212 0.000290489 0.000000584 38 1 0.000371993 -0.000180287 0.000174555 39 1 0.000083805 -0.000061059 0.000323781 40 1 -0.000298742 0.000241190 -0.000167006 41 1 -0.000076040 0.000259675 0.000139487 42 1 0.000180319 -0.000069428 0.000022432 43 1 -0.000223020 0.000058447 0.000074890 44 1 -0.000466329 0.000308231 -0.000608309 45 1 0.000029641 -0.000448050 0.000705934 46 1 0.000106625 0.000174763 -0.000052715 47 1 -0.000174051 -0.000354756 0.000059142 48 1 0.000111298 -0.000101742 0.000155037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364006 RMS 0.000668935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504875 RMS 0.000469846 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.45D-04 DEPred=-4.33D-04 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 4.2426D-01 7.6938D-01 Trust test= 7.97D-01 RLast= 2.56D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00218 0.00385 0.00463 0.00615 0.00776 Eigenvalues --- 0.01083 0.01236 0.01324 0.01447 0.01519 Eigenvalues --- 0.01679 0.01708 0.01775 0.01805 0.01850 Eigenvalues --- 0.01979 0.02049 0.02053 0.02124 0.02132 Eigenvalues --- 0.02156 0.02170 0.02173 0.02175 0.02195 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02316 0.02352 Eigenvalues --- 0.02435 0.02481 0.02516 0.04234 0.04457 Eigenvalues --- 0.04941 0.05317 0.05391 0.05607 0.05623 Eigenvalues --- 0.05897 0.06762 0.07352 0.09570 0.12477 Eigenvalues --- 0.15649 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16053 0.16202 0.16487 Eigenvalues --- 0.17574 0.18724 0.19595 0.21826 0.22024 Eigenvalues --- 0.22362 0.22822 0.23215 0.23520 0.23723 Eigenvalues --- 0.23756 0.24303 0.24607 0.24926 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25148 Eigenvalues --- 0.26508 0.27328 0.28005 0.29273 0.29555 Eigenvalues --- 0.30085 0.31708 0.33666 0.34276 0.34438 Eigenvalues --- 0.34487 0.34520 0.34588 0.34777 0.35276 Eigenvalues --- 0.35353 0.35399 0.35424 0.35495 0.35530 Eigenvalues --- 0.35570 0.35693 0.35826 0.35932 0.36283 Eigenvalues --- 0.36814 0.40075 0.41440 0.42019 0.42290 Eigenvalues --- 0.42966 0.43045 0.44143 0.45142 0.46109 Eigenvalues --- 0.46501 0.46662 0.46725 0.46935 0.47177 Eigenvalues --- 0.47692 0.48021 0.48491 0.49027 0.50976 Eigenvalues --- 0.52885 0.53041 0.53558 0.56240 0.58810 Eigenvalues --- 0.63103 0.64388 1.22693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.01257727D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59436 0.21316 0.25795 -0.06546 Iteration 1 RMS(Cart)= 0.03498106 RMS(Int)= 0.00011252 Iteration 2 RMS(Cart)= 0.00032061 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29351 -0.00009 0.00155 -0.00096 0.00058 3.29409 R2 3.23294 0.00068 0.00037 0.00112 0.00148 3.23443 R3 2.56521 0.00112 0.00070 0.00087 0.00157 2.56678 R4 2.55287 -0.00197 -0.00175 -0.00122 -0.00297 2.54989 R5 2.66907 -0.00107 -0.00155 -0.00075 -0.00231 2.66676 R6 1.84362 -0.00060 -0.00106 -0.00019 -0.00125 1.84237 R7 2.57003 -0.00098 0.00049 -0.00150 -0.00101 2.56902 R8 2.54600 0.00131 0.00053 0.00148 0.00201 2.54801 R9 2.74078 -0.00184 -0.00158 -0.00169 -0.00327 2.73751 R10 2.50586 0.00005 -0.00006 0.00002 -0.00004 2.50582 R11 2.56969 -0.00037 -0.00016 -0.00037 -0.00053 2.56916 R12 2.50604 -0.00250 -0.00043 -0.00259 -0.00303 2.50302 R13 2.47112 -0.00061 -0.00072 -0.00014 -0.00087 2.47026 R14 2.60771 -0.00073 -0.00030 -0.00062 -0.00092 2.60680 R15 2.21096 -0.00132 -0.00022 -0.00049 -0.00071 2.21024 R16 2.04398 -0.00015 0.00016 -0.00046 -0.00030 2.04367 R17 2.04379 0.00031 0.00020 0.00035 0.00055 2.04434 R18 2.93143 -0.00105 -0.00037 -0.00121 -0.00158 2.92985 R19 2.06197 0.00065 0.00007 0.00116 0.00123 2.06319 R20 2.06204 0.00081 0.00047 0.00068 0.00115 2.06319 R21 2.95423 -0.00131 -0.00082 -0.00099 -0.00181 2.95241 R22 2.87184 0.00017 0.00116 -0.00095 0.00021 2.87205 R23 2.88876 0.00013 -0.00005 0.00021 0.00016 2.88892 R24 2.83777 -0.00126 -0.00073 -0.00121 -0.00194 2.83582 R25 2.06565 0.00056 0.00026 0.00068 0.00094 2.06659 R26 2.06519 -0.00003 -0.00004 -0.00015 -0.00019 2.06500 R27 2.06319 0.00035 0.00002 0.00058 0.00059 2.06378 R28 2.06576 -0.00018 0.00005 -0.00023 -0.00018 2.06559 R29 2.59841 0.00028 0.00006 0.00022 0.00028 2.59869 R30 2.04181 -0.00005 0.00010 -0.00016 -0.00007 2.04174 R31 2.76531 0.00011 -0.00014 0.00037 0.00024 2.76554 R32 2.68760 0.00114 0.00029 0.00141 0.00170 2.68930 R33 2.65576 -0.00086 -0.00021 -0.00099 -0.00119 2.65457 R34 2.65482 -0.00122 -0.00010 -0.00147 -0.00157 2.65326 R35 2.61391 0.00037 -0.00019 0.00056 0.00037 2.61429 R36 2.04993 0.00038 0.00022 0.00050 0.00072 2.05066 R37 2.65617 -0.00097 0.00000 -0.00126 -0.00126 2.65491 R38 2.04926 0.00011 0.00015 0.00008 0.00023 2.04949 R39 2.65338 -0.00070 -0.00012 -0.00086 -0.00098 2.65240 R40 2.61641 0.00046 -0.00016 0.00067 0.00050 2.61691 R41 2.04981 -0.00002 0.00016 -0.00013 0.00003 2.04984 R42 2.04911 0.00012 0.00010 0.00008 0.00019 2.04930 R43 2.63866 -0.00031 0.00016 -0.00059 -0.00043 2.63823 R44 2.63837 0.00007 -0.00002 0.00011 0.00009 2.63846 R45 2.61956 0.00005 0.00034 -0.00014 0.00020 2.61976 R46 2.04610 -0.00015 -0.00012 -0.00005 -0.00017 2.04593 R47 2.62003 -0.00014 0.00028 -0.00023 0.00004 2.62008 R48 2.62799 0.00026 -0.00016 0.00040 0.00024 2.62823 R49 2.04792 -0.00002 0.00007 -0.00007 -0.00000 2.04792 R50 2.61887 -0.00023 -0.00009 -0.00019 -0.00028 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3.12864 D26 -0.00944 0.00018 0.00243 0.00286 0.00530 -0.00414 D27 -3.12663 -0.00014 -0.00524 0.00092 -0.00430 -3.13093 D28 0.00991 -0.00002 -0.00139 0.00032 -0.00107 0.00884 D29 3.14051 0.00001 -0.00090 0.00016 -0.00074 3.13977 D30 1.01723 0.00023 -0.00133 -0.00739 -0.00871 1.00851 D31 3.13843 -0.00044 -0.00491 -0.00761 -0.01252 3.12591 D32 -1.02456 0.00005 -0.00312 -0.00669 -0.00980 -1.03436 D33 -3.14155 0.00024 -0.00098 -0.00695 -0.00793 3.13370 D34 -1.02035 -0.00042 -0.00456 -0.00717 -0.01173 -1.03208 D35 1.09985 0.00006 -0.00277 -0.00625 -0.00902 1.09083 D36 -1.05425 0.00024 -0.00092 -0.00628 -0.00721 -1.06145 D37 1.06695 -0.00043 -0.00450 -0.00651 -0.01101 1.05595 D38 -3.09604 0.00006 -0.00271 -0.00558 -0.00829 -3.10433 D39 -1.04842 0.00027 0.01812 0.00511 0.02323 -1.02518 D40 1.09861 0.00011 0.01587 0.00231 0.01817 1.11678 D41 -3.12648 -0.00018 0.01528 0.00292 0.01820 -3.10828 D42 3.12475 0.00060 0.01941 0.00603 0.02544 -3.13299 D43 -1.01141 0.00044 0.01716 0.00322 0.02038 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D62 1.00146 0.00011 -0.00109 -0.00136 -0.00245 0.99900 D63 2.33269 -0.00027 0.00432 -0.00839 -0.00408 2.32861 D64 -0.83531 0.00007 0.01262 -0.00631 0.00631 -0.82900 D65 -1.79434 -0.00021 0.00135 -0.00991 -0.00855 -1.80290 D66 1.32085 0.00013 0.00965 -0.00782 0.00183 1.32268 D67 0.27664 0.00006 0.00401 -0.00831 -0.00430 0.27234 D68 -2.89136 0.00041 0.01231 -0.00623 0.00609 -2.88527 D69 -0.00584 -0.00016 -0.00028 -0.00335 -0.00364 -0.00947 D70 -3.13561 -0.00018 -0.00081 -0.00317 -0.00398 -3.13959 D71 3.11830 -0.00001 -0.00047 -0.00034 -0.00082 3.11748 D72 -0.01148 -0.00003 -0.00099 -0.00016 -0.00115 -0.01263 D73 3.00791 -0.00003 -0.00296 0.00073 -0.00222 3.00569 D74 -0.13633 -0.00001 -0.00292 0.00106 -0.00185 -0.13818 D75 -0.14610 -0.00001 -0.00240 0.00053 -0.00187 -0.14797 D76 2.99285 0.00001 -0.00236 0.00086 -0.00150 2.99135 D77 3.13608 -0.00001 -0.00058 0.00008 -0.00050 3.13558 D78 -0.01375 -0.00006 -0.00107 -0.00098 -0.00205 -0.01580 D79 -0.00290 -0.00003 -0.00062 -0.00025 -0.00086 -0.00377 D80 3.13045 -0.00008 -0.00110 -0.00132 -0.00242 3.12803 D81 -3.13716 0.00001 0.00046 0.00008 0.00055 -3.13661 D82 -0.00355 0.00003 0.00070 0.00039 0.00109 -0.00246 D83 0.00185 0.00003 0.00050 0.00041 0.00091 0.00276 D84 3.13546 0.00005 0.00074 0.00071 0.00146 3.13691 D85 0.00238 -0.00001 0.00017 -0.00020 -0.00003 0.00236 D86 3.13925 -0.00001 0.00009 -0.00033 -0.00024 3.13901 D87 -3.13108 0.00005 0.00066 0.00086 0.00152 -3.12957 D88 0.00578 0.00005 0.00057 0.00073 0.00130 0.00708 D89 3.13899 0.00003 0.00048 0.00039 0.00086 3.13985 D90 -0.00078 0.00003 0.00039 0.00050 0.00089 0.00011 D91 0.00212 0.00003 0.00056 0.00051 0.00106 0.00318 D92 -3.13765 0.00004 0.00047 0.00062 0.00109 -3.13656 D93 -3.14003 -0.00003 -0.00059 -0.00022 -0.00081 -3.14084 D94 0.00452 -0.00004 -0.00064 -0.00062 -0.00126 0.00326 D95 -0.00026 -0.00003 -0.00050 -0.00034 -0.00084 -0.00110 D96 -3.13890 -0.00004 -0.00056 -0.00073 -0.00129 -3.14019 D97 -0.00030 -0.00000 0.00005 -0.00012 -0.00007 -0.00037 D98 -3.13388 -0.00002 -0.00018 -0.00042 -0.00060 -3.13448 D99 3.13834 0.00001 0.00011 0.00027 0.00038 3.13871 D100 0.00475 -0.00001 -0.00013 -0.00003 -0.00016 0.00460 D101 -3.10908 -0.00001 0.00069 0.00070 0.00139 -3.10769 D102 0.03097 -0.00006 -0.00055 -0.00008 -0.00063 0.03033 D103 0.00309 -0.00011 -0.00027 -0.00267 -0.00294 0.00015 D104 -3.14005 -0.00016 -0.00151 -0.00345 -0.00497 3.13817 D105 -0.01396 0.00001 -0.00311 0.00197 -0.00114 -0.01510 D106 3.10842 0.00002 -0.00111 -0.00027 -0.00137 3.10704 D107 -3.12557 0.00012 -0.00215 0.00544 0.00330 -3.12227 D108 -0.00320 0.00012 -0.00014 0.00321 0.00307 -0.00013 D109 3.13834 0.00006 0.00013 0.00139 0.00152 3.13986 D110 -0.00085 0.00003 0.00055 0.00036 0.00091 0.00006 D111 -0.00169 0.00010 0.00139 0.00217 0.00356 0.00186 D112 -3.14089 0.00007 0.00180 0.00114 0.00295 -3.13794 D113 -3.14067 0.00002 0.00002 0.00057 0.00059 -3.14008 D114 0.00150 -0.00003 -0.00001 -0.00096 -0.00097 0.00053 D115 -0.00148 0.00006 -0.00040 0.00160 0.00120 -0.00028 D116 3.14068 -0.00000 -0.00042 0.00007 -0.00036 3.14033 D117 0.00144 -0.00005 -0.00002 -0.00113 -0.00114 0.00029 D118 3.13929 -0.00004 0.00071 -0.00188 -0.00117 3.13812 D119 -3.14073 0.00001 0.00001 0.00042 0.00043 -3.14030 D120 -0.00288 0.00001 0.00073 -0.00034 0.00040 -0.00248 D121 3.12357 -0.00004 0.00227 -0.00351 -0.00124 3.12233 D122 0.00093 -0.00005 0.00029 -0.00131 -0.00103 -0.00009 D123 -0.01436 -0.00004 0.00156 -0.00277 -0.00121 -0.01558 D124 -3.13700 -0.00005 -0.00042 -0.00058 -0.00100 -3.13800 Item Value Threshold Converged? Maximum Force 0.002505 0.000002 NO RMS Force 0.000470 0.000001 NO Maximum Displacement 0.157757 0.000006 NO RMS Displacement 0.035050 0.000004 NO Predicted change in Energy=-1.008015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940008 8.019734 6.709290 2 9 0 -1.973472 10.842509 2.900134 3 9 0 2.356956 9.463069 -0.068459 4 8 0 1.123139 8.383066 4.434126 5 7 0 1.135731 11.200312 5.022632 6 7 0 2.243412 10.942100 5.767292 7 7 0 2.633043 12.642903 4.305841 8 7 0 -0.470941 7.346413 6.509432 9 7 0 3.676717 4.153008 12.063514 10 6 0 3.100895 11.836897 5.295699 11 6 0 1.391783 12.204319 4.159819 12 6 0 -0.050179 10.377766 5.147358 13 6 0 -0.026116 9.162975 4.184302 14 6 0 -1.320473 8.312594 4.390285 15 6 0 -1.332020 7.094713 3.466321 16 6 0 -1.447011 7.877394 5.820862 17 6 0 -2.175389 7.318383 8.070537 18 6 0 -0.860458 7.026362 7.793467 19 6 0 2.899714 4.642432 11.339139 20 6 0 0.101911 6.418151 8.713058 21 6 0 -0.208733 6.228299 10.069796 22 6 0 0.701758 5.646430 10.933678 23 6 0 1.958278 5.239628 10.454649 24 6 0 2.282324 5.426307 9.101796 25 6 0 1.361579 6.008924 8.247115 26 6 0 0.074970 9.649282 2.747933 27 6 0 1.179242 9.316499 1.961228 28 6 0 1.276561 9.800902 0.665946 29 6 0 0.310055 10.618027 0.099810 30 6 0 -0.795578 10.957210 0.872373 31 6 0 -0.891642 10.472391 2.166928 32 1 0 4.104622 11.911919 5.691261 33 1 0 0.650018 12.584937 3.470436 34 1 0 0.974206 7.946187 5.292882 35 1 0 -2.179009 8.947067 4.153004 36 1 0 -2.729402 7.150133 8.982740 37 1 0 -1.170314 6.546934 10.458911 38 1 0 0.451456 5.507224 11.979722 39 1 0 3.251531 5.111608 8.729994 40 1 0 1.610151 6.146787 7.200586 41 1 0 1.957652 8.683316 2.367811 42 1 0 0.421619 10.978302 -0.916155 43 1 0 -1.581341 11.595106 0.484614 44 1 0 -0.928397 11.000576 4.966091 45 1 0 -0.084541 10.026825 6.180641 46 1 0 -0.455573 6.468760 3.651071 47 1 0 -2.228373 6.493252 3.632131 48 1 0 -1.319714 7.405079 2.418321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838587 0.000000 3 F 8.722323 5.428444 0.000000 4 O 4.670925 4.241579 4.791867 0.000000 5 N 5.438064 3.781556 5.516214 2.878085 0.000000 6 N 6.024568 5.100257 6.021330 3.095319 1.359466 7 N 7.629492 5.141732 5.414986 4.521336 2.199273 8 N 2.567020 5.244742 7.466317 2.814718 4.432213 9 N 9.348815 12.674447 13.308768 9.089648 10.280813 10 C 7.284331 5.698836 5.912926 4.072195 2.083668 11 C 6.540257 3.842691 5.130726 3.840494 1.348347 12 C 4.043644 2.994171 5.816848 2.421611 1.448627 13 C 4.021608 2.874390 4.884164 1.411190 2.490668 14 C 2.843667 3.007895 5.893002 2.445021 3.843399 15 C 3.736059 3.844218 5.631370 2.936717 5.036650 16 C 1.743159 4.195202 7.188090 2.963851 4.283633 17 C 1.711586 6.260455 9.559555 5.023676 5.943283 18 C 2.546911 6.304482 8.837374 4.130432 5.392973 19 C 8.181933 11.550139 12.396226 8.051569 9.274464 20 C 3.979123 7.594224 9.564089 4.817992 6.128384 21 C 4.686374 8.706853 10.946722 6.178808 7.211266 22 C 6.061393 9.934481 11.762374 7.064765 8.122463 23 C 6.763868 10.194196 11.346022 6.842906 8.106365 24 C 6.302595 9.268639 10.019711 5.645643 7.161941 25 C 4.991183 7.942060 9.059286 4.498031 6.115456 26 C 5.238116 2.375515 3.629628 2.354827 2.950452 27 C 6.418248 3.626273 2.351196 2.643799 3.594835 28 C 7.581162 4.079124 1.349346 4.029017 4.578088 29 C 7.810202 3.620318 2.356278 4.943931 5.025433 30 C 6.877277 2.347851 3.613321 4.795183 4.584070 31 C 5.553771 1.358284 4.070513 3.683044 3.577032 32 H 8.112478 6.773275 6.498122 4.787738 3.125342 33 H 6.649777 3.200625 5.018314 4.336850 2.135982 34 H 4.163255 4.775221 5.740811 0.974939 3.269321 35 H 2.823767 2.281366 6.217876 3.361742 4.101325 36 H 2.443182 7.155639 10.636960 6.087042 6.857526 37 H 4.400070 8.731102 11.479155 6.702935 7.518304 38 H 6.752199 10.806686 12.823351 8.102940 9.015574 39 H 7.132713 9.702121 9.856382 5.804048 7.435957 40 H 4.945023 7.306576 8.024616 3.590463 5.523284 41 H 6.578438 4.516550 2.588990 2.248604 3.749520 42 H 8.843137 4.507656 2.600009 5.987729 5.985686 43 H 7.305878 2.560255 4.512389 5.764553 5.303957 44 H 3.996341 2.320635 6.205172 3.367958 2.074540 45 H 3.530096 3.872354 6.732754 2.685284 2.051126 46 H 4.234458 4.690160 5.541761 2.601936 5.176969 47 H 3.507916 4.417786 6.598441 3.930296 5.950387 48 H 4.627695 3.532063 4.892577 3.314734 5.216842 6 7 8 9 10 6 N 0.000000 7 N 2.276045 0.000000 8 N 4.565901 6.522526 0.000000 9 N 9.369554 11.547687 7.632086 0.000000 10 C 1.326023 1.359541 5.864777 10.255585 0.000000 11 C 2.214145 1.324539 5.708737 11.511426 2.084775 12 C 2.441997 3.610911 3.349834 10.023501 3.475677 13 C 3.289666 4.381301 2.983957 10.044537 4.261837 14 C 4.638073 5.864213 2.479111 10.057460 5.726166 15 C 5.734158 6.870876 3.172591 10.375587 6.744306 16 C 4.797345 6.453852 1.307204 8.893500 6.052843 17 C 6.161337 8.102127 2.311488 7.759550 7.480365 18 C 5.391883 7.477541 1.379457 6.861153 6.713598 19 C 8.435759 10.655793 6.480656 1.169611 9.398083 20 C 5.807726 8.036027 2.458820 5.397747 7.073545 21 C 6.836994 9.079979 3.741005 4.835129 8.074776 22 C 7.557272 9.828974 4.882531 3.515284 8.710025 23 C 7.387206 9.647364 5.089635 2.592725 8.452473 24 C 6.445496 8.671993 4.241183 3.512462 7.500140 25 C 5.591366 7.820482 2.857717 4.834169 6.760277 26 C 3.935740 4.234689 4.444109 11.400073 4.520287 27 C 4.273308 4.321541 5.224032 11.617022 4.600419 28 C 5.316094 4.813092 6.574543 12.944652 5.376624 29 C 5.996936 5.214124 7.238555 14.009322 6.022599 30 C 5.761589 5.136701 6.702214 13.839806 5.960047 31 C 4.797063 4.659343 5.367129 12.599481 5.252755 32 H 2.100103 2.149249 6.515293 10.049349 1.081465 33 H 3.242432 2.152591 6.159073 12.413675 3.146100 34 H 3.288076 5.077907 1.981962 8.217860 4.434009 35 H 5.113109 6.069465 3.321497 10.947543 6.126520 36 H 7.031856 8.988866 3.355059 7.714421 8.339807 37 H 7.278894 9.459737 4.089825 5.639091 8.537311 38 H 8.446495 10.703536 5.844442 3.499033 9.579167 39 H 6.617291 8.756487 4.876684 3.494574 7.552919 40 H 5.044837 7.185080 2.499548 5.647470 6.182900 41 H 4.091483 4.459871 4.983814 10.839074 4.452483 42 H 6.927388 5.910207 8.314243 15.021721 6.819299 43 H 6.554528 5.784522 7.455389 14.734414 6.717763 44 H 3.271958 3.977061 3.993003 10.884378 4.128349 45 H 2.535340 4.212363 2.728007 9.124527 3.769149 46 H 5.636814 6.934574 2.990106 9.654415 6.646063 47 H 6.659431 7.868002 3.477831 10.556280 7.728072 48 H 6.035063 6.828017 4.178641 11.338873 6.889274 11 12 13 14 15 11 C 0.000000 12 C 2.528000 0.000000 13 C 3.355714 1.550411 0.000000 14 C 4.749207 2.540028 1.562350 0.000000 15 C 5.831648 3.904797 2.549233 1.528751 0.000000 16 C 5.435081 2.942212 2.519919 1.500653 2.483883 17 C 7.203527 4.735115 4.808817 3.906864 4.686161 18 C 6.714702 4.346303 4.276367 3.667104 4.353302 19 C 10.535589 8.940585 8.954747 8.920013 9.268361 20 C 7.474991 5.330655 5.297176 4.929346 5.481071 21 C 8.555834 6.440000 6.579112 6.151186 6.754134 22 C 9.453423 7.512153 7.645258 7.349410 7.873702 23 C 9.404931 7.655175 7.658181 7.547837 7.943811 24 C 8.435500 6.752414 6.593432 6.596146 6.899684 25 C 7.422252 5.539705 5.327306 5.232154 5.593782 26 C 3.202443 2.510696 1.519825 2.536004 3.003585 27 C 3.635723 3.576198 2.533479 3.627219 3.675333 28 C 4.242268 4.709147 3.805620 4.778111 4.687243 29 C 4.491117 5.066087 4.348938 5.136324 5.142329 30 C 4.140909 4.377999 3.844505 4.432292 4.683505 31 C 3.490734 3.098384 2.556072 3.129207 3.645691 32 H 3.128947 4.462267 5.185617 6.639227 7.596902 33 H 1.081820 2.859012 3.560420 4.793941 5.837042 34 H 4.426047 2.642559 1.926180 2.492887 3.062681 35 H 4.833249 2.750920 2.163919 1.093591 2.149451 36 H 8.111074 5.683837 5.863813 4.942372 5.690925 37 H 8.845841 6.643987 6.893735 6.322050 7.015877 38 H 10.338577 8.405653 8.623292 8.283078 8.841884 39 H 8.640122 7.174189 6.915191 7.069838 7.255887 40 H 6.781419 4.987346 4.568668 4.601855 4.847646 41 H 3.991111 3.824713 2.732224 3.869618 3.814751 42 H 5.311295 6.111418 5.432360 6.188634 6.112578 43 H 4.766313 5.056438 4.692726 5.108543 5.404284 44 H 2.735380 1.091796 2.191366 2.776783 4.203331 45 H 3.317338 1.091793 2.176010 2.769745 4.185812 46 H 6.047163 4.205180 2.779849 2.166613 1.092752 47 H 6.782350 4.704242 3.504604 2.170043 1.092107 48 H 5.780808 4.230394 2.807540 2.170766 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429828 0.000000 18 C 2.226987 1.375169 0.000000 19 C 7.733717 6.603117 5.691556 0.000000 20 C 3.590730 2.531669 1.463462 4.228142 0.000000 21 C 4.722953 3.008830 2.498664 3.713307 1.404735 22 C 5.977901 4.389872 3.769039 2.450189 2.426216 23 C 6.326594 5.205038 4.268440 1.423119 2.805024 24 C 5.538980 4.951228 3.761513 2.449761 2.426742 25 C 4.155245 3.775713 2.485644 3.713997 1.404042 26 C 3.859910 6.231157 5.762998 10.337144 6.784073 27 C 4.885182 7.250495 6.589394 10.618481 7.426188 28 C 6.139290 8.538549 7.941440 11.965011 8.807883 29 C 6.582461 8.977615 8.571028 12.989865 9.584901 30 C 5.864910 8.182817 7.959731 12.770465 9.104113 31 C 4.515936 6.815304 6.598032 11.510528 7.763750 32 H 6.864024 8.136343 7.275985 9.284168 7.438712 33 H 5.664186 7.541913 7.201937 11.404429 8.112629 34 H 2.479070 4.246111 3.234964 7.153991 3.846218 35 H 2.112290 4.242604 4.322112 9.796114 5.691405 36 H 3.488683 1.080441 2.218703 6.597585 2.936810 37 H 4.833031 2.703635 2.725886 4.578981 2.164057 38 H 6.866837 5.046023 4.642589 2.674356 3.409262 39 H 6.179719 5.895440 4.631611 2.674236 3.409905 40 H 3.774239 4.057064 2.688693 4.588428 2.153137 41 H 4.915771 7.173992 6.334428 9.884379 6.988341 42 H 7.648190 10.044904 9.649822 14.017005 10.659218 43 H 6.504996 8.728659 8.649418 13.646987 9.866179 44 H 3.279308 4.975050 4.877812 9.782442 6.008320 45 H 2.570179 3.908838 3.493714 8.031661 4.412531 46 H 2.770413 4.817811 4.199321 8.584859 5.092844 47 H 2.704980 4.514764 4.412722 9.440380 5.590320 48 H 3.437523 5.717275 5.408006 10.247769 6.528304 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.412782 1.404919 0.000000 24 C 2.790265 2.429492 1.403591 0.000000 25 C 2.415817 2.790051 2.412690 1.384809 0.000000 26 C 8.086612 9.133570 9.076639 7.942135 6.719269 27 C 8.787055 9.705785 9.453359 8.205980 7.105327 28 C 10.168676 11.091273 10.820752 9.555742 8.477054 29 C 10.905938 11.926563 11.784164 10.577314 9.419560 30 C 10.358550 11.475027 11.493236 10.382089 9.139238 31 C 8.996333 10.133347 10.207359 9.144913 7.871989 32 H 8.371389 8.849790 8.474440 7.550874 6.992999 33 H 9.203035 10.190463 10.219802 9.253250 8.158856 34 H 5.212426 6.097679 5.910812 4.750663 3.553946 35 H 6.803096 8.072828 8.400773 7.535900 6.158749 36 H 2.895728 4.223759 5.271706 5.301240 4.310409 37 H 1.085162 2.130954 3.390746 3.875342 3.404700 38 H 2.145604 1.084545 2.160548 3.411903 3.874582 39 H 3.874983 3.412272 2.159474 1.084728 2.147153 40 H 3.398139 3.874469 3.396036 2.141380 1.084443 41 H 8.369044 9.174640 8.789536 7.487328 6.486439 42 H 11.985449 12.997149 12.829221 11.603716 10.466316 43 H 11.070790 12.238555 12.341905 11.279975 10.006130 44 H 7.024269 8.181465 8.464378 7.647566 6.397319 45 H 5.437808 6.511336 6.734799 5.941378 4.743955 46 H 6.427968 7.419703 7.322986 6.188150 4.963578 47 H 6.752235 7.912987 8.102245 7.169519 5.866891 48 H 7.820751 8.926953 8.945221 7.845958 6.566081 26 27 28 29 30 26 C 0.000000 27 C 1.396089 0.000000 28 C 2.408626 1.386316 0.000000 29 C 2.829538 2.431941 1.386484 0.000000 30 C 2.446682 2.788808 2.381894 1.390800 0.000000 31 C 1.396214 2.380537 2.721203 2.395467 1.385695 32 H 5.479125 5.404369 6.140693 6.880205 6.938668 33 H 3.077461 3.638746 4.001071 3.917324 3.389568 34 H 3.191540 3.608284 4.993989 5.877740 5.633764 35 H 2.747317 4.027184 4.982928 5.041421 4.088654 36 H 7.278947 8.322997 9.604341 10.008548 9.165782 37 H 8.404432 9.241294 10.605549 11.228369 10.559008 38 H 10.125429 10.742927 12.129221 12.933392 12.435057 39 H 8.152673 8.233571 9.535138 10.651433 10.596809 40 H 5.869444 6.138700 7.494355 8.491364 8.305057 41 H 2.149901 1.082660 2.146911 3.406100 3.871331 42 H 3.913055 3.408066 2.149475 1.083711 2.163527 43 H 3.413534 3.872113 3.379298 2.163362 1.083833 44 H 2.784415 4.038249 4.979187 5.035950 4.096101 45 H 3.457089 4.461519 5.684672 6.122232 5.435889 46 H 3.348559 3.692940 4.797336 5.514894 5.289891 47 H 4.005960 4.730167 5.658919 5.994554 5.440229 48 H 2.662749 3.179189 3.943530 4.284236 3.909259 31 32 33 34 35 31 C 0.000000 32 H 6.281387 0.000000 33 H 2.922106 4.161647 0.000000 34 H 4.431105 5.068061 4.994438 0.000000 35 H 2.815746 7.116221 4.658690 3.499121 0.000000 36 H 7.801926 8.956134 8.446483 5.288239 5.182495 37 H 9.178445 8.907216 9.413282 5.765824 6.822211 38 H 11.079157 9.690742 11.069842 7.136921 8.944796 39 H 9.432800 7.497059 9.501656 5.003477 8.071576 40 H 7.092780 6.460433 7.502376 2.698444 5.611333 41 H 3.370404 5.106729 4.260087 3.172785 4.513141 42 H 3.389100 7.621949 4.677138 6.931899 6.048599 43 H 2.136904 7.716199 3.856665 6.554761 4.563596 44 H 2.848797 5.166014 2.690460 3.613307 2.538118 45 H 4.118231 4.619758 3.798516 2.497623 3.108695 46 H 4.292073 7.388216 6.217924 2.631084 3.060093 47 H 4.446033 8.585383 6.739429 3.889168 2.508974 48 H 3.107225 7.774778 5.640720 3.717253 2.474921 36 37 38 39 40 36 H 0.000000 37 H 2.230176 0.000000 38 H 4.668930 2.454384 0.000000 39 H 6.323846 4.960043 4.307861 0.000000 40 H 4.797343 4.302068 4.959008 2.470792 0.000000 41 H 8.250843 8.933879 10.234502 7.410033 5.469045 42 H 11.071221 12.311109 14.008470 11.639360 9.520380 43 H 9.658881 11.186581 13.165565 11.548970 9.218140 44 H 5.848333 7.075629 9.015095 8.143630 5.915781 45 H 4.808576 5.620689 7.371800 6.464359 4.355108 46 H 5.836202 6.845703 8.432893 6.432724 4.119459 47 H 5.414013 6.908494 8.822472 7.610946 5.252445 48 H 6.718914 8.087633 9.907537 8.123639 5.747823 41 42 43 44 45 41 H 0.000000 42 H 4.290780 0.000000 43 H 4.954738 2.520803 0.000000 44 H 4.522171 6.035218 4.567652 0.000000 45 H 4.529155 7.178162 6.094640 1.770710 0.000000 46 H 3.517765 6.478039 6.129701 4.742382 4.381348 47 H 4.890572 6.915565 6.029464 4.877023 4.855621 48 H 3.518177 5.188342 4.622121 4.424009 4.749132 46 47 48 46 H 0.000000 47 H 1.773070 0.000000 48 H 1.772881 1.769300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369335 0.0714833 0.0647011 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.6760007758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.003551 0.000064 0.002603 Rot= 1.000000 0.000109 -0.000020 -0.000189 Ang= 0.03 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2254 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1356 730. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28947032 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014008 0.000038099 -0.000224504 2 9 -0.000513542 -0.000028644 0.000220250 3 9 -0.000719952 0.000249015 0.000383692 4 8 -0.000782437 0.000084050 0.000279115 5 7 -0.000654786 -0.001112140 0.000409768 6 7 -0.000048017 0.000178569 -0.000302753 7 7 -0.000618672 -0.000502288 0.000209558 8 7 -0.000226797 -0.000089627 -0.000133245 9 7 -0.000491811 0.000169925 -0.000263846 10 6 0.000273977 0.000221550 -0.000155973 11 6 0.000544393 0.000744310 0.000091306 12 6 0.000673011 0.000246315 -0.000088183 13 6 0.000428475 -0.000009185 0.000320772 14 6 0.000426985 -0.000001669 0.000046760 15 6 0.000005208 -0.000034426 0.000071783 16 6 -0.000157724 0.000021743 0.000025437 17 6 0.000112937 0.000103862 0.000166701 18 6 0.000121847 -0.000134763 -0.000119686 19 6 0.000869988 -0.000292142 0.000422532 20 6 0.000135582 -0.000053901 0.000100123 21 6 0.000274174 -0.000099490 -0.000297248 22 6 0.000094615 0.000067555 -0.000503019 23 6 -0.000149596 -0.000015017 0.000072493 24 6 -0.000489221 0.000121539 0.000237026 25 6 -0.000161322 0.000052748 0.000079998 26 6 0.000077199 -0.000024965 -0.000196048 27 6 -0.000076148 -0.000146679 0.000027516 28 6 0.000752714 -0.000234423 -0.000514177 29 6 -0.000001545 -0.000016011 0.000011373 30 6 0.000022280 -0.000071950 0.000077012 31 6 0.000432572 0.000003342 -0.000210313 32 1 0.000043391 0.000018507 0.000015473 33 1 -0.000083231 -0.000022740 -0.000143656 34 1 0.000181599 0.000159461 -0.000187324 35 1 -0.000191941 0.000273824 -0.000181385 36 1 0.000031634 -0.000021036 0.000022441 37 1 -0.000139297 0.000110047 0.000011144 38 1 0.000114316 -0.000067839 0.000080660 39 1 0.000061618 -0.000029714 0.000096584 40 1 -0.000074842 0.000057665 -0.000035440 41 1 -0.000054680 0.000111674 0.000081199 42 1 0.000069465 -0.000033427 0.000002001 43 1 -0.000092336 0.000022638 0.000033083 44 1 -0.000043891 0.000088899 -0.000256836 45 1 -0.000012248 -0.000098708 0.000199794 46 1 0.000022289 0.000107826 -0.000010125 47 1 -0.000047353 -0.000104749 0.000020129 48 1 0.000075125 -0.000007630 0.000008040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112140 RMS 0.000271189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846666 RMS 0.000157381 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.05D-04 DEPred=-1.01D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 7.1352D-01 2.5509D-01 Trust test= 1.05D+00 RLast= 8.50D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00216 0.00385 0.00580 0.00614 0.00761 Eigenvalues --- 0.01065 0.01231 0.01299 0.01492 0.01586 Eigenvalues --- 0.01683 0.01730 0.01804 0.01819 0.01883 Eigenvalues --- 0.02033 0.02049 0.02063 0.02124 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02174 0.02200 Eigenvalues --- 0.02206 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02258 0.02327 0.02430 Eigenvalues --- 0.02450 0.02494 0.02515 0.04273 0.04468 Eigenvalues --- 0.04977 0.05338 0.05379 0.05594 0.05618 Eigenvalues --- 0.05889 0.06972 0.07283 0.09539 0.12495 Eigenvalues --- 0.15607 0.15886 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.16073 0.16282 Eigenvalues --- 0.17386 0.18721 0.20651 0.21739 0.21983 Eigenvalues --- 0.22374 0.22810 0.23238 0.23516 0.23688 Eigenvalues --- 0.23779 0.23895 0.24577 0.24938 0.24948 Eigenvalues --- 0.24985 0.24995 0.24999 0.25000 0.25155 Eigenvalues --- 0.26499 0.27588 0.29101 0.29528 0.29811 Eigenvalues --- 0.30169 0.32450 0.33382 0.34120 0.34438 Eigenvalues --- 0.34489 0.34505 0.34576 0.34775 0.35218 Eigenvalues --- 0.35392 0.35402 0.35432 0.35483 0.35532 Eigenvalues --- 0.35657 0.35672 0.35901 0.35939 0.36409 Eigenvalues --- 0.37634 0.38301 0.41419 0.41630 0.42278 Eigenvalues --- 0.43060 0.43097 0.43894 0.45142 0.45280 Eigenvalues --- 0.46398 0.46667 0.46700 0.46932 0.47168 Eigenvalues --- 0.47646 0.48009 0.48471 0.48883 0.51152 Eigenvalues --- 0.52035 0.52982 0.53522 0.55360 0.58370 Eigenvalues --- 0.62494 0.64028 1.22073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.59579075D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80027 0.15586 0.07348 0.09496 -0.12457 Iteration 1 RMS(Cart)= 0.02934187 RMS(Int)= 0.00015751 Iteration 2 RMS(Cart)= 0.00025788 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29409 -0.00012 -0.00030 -0.00085 -0.00116 3.29294 R2 3.23443 0.00026 -0.00074 0.00205 0.00130 3.23573 R3 2.56678 0.00052 -0.00076 0.00212 0.00137 2.56815 R4 2.54989 -0.00085 0.00149 -0.00335 -0.00186 2.54803 R5 2.66676 -0.00061 0.00122 -0.00270 -0.00148 2.66528 R6 1.84237 -0.00026 0.00059 -0.00105 -0.00046 1.84191 R7 2.56902 -0.00004 0.00063 -0.00128 -0.00065 2.56837 R8 2.54801 0.00035 -0.00113 0.00228 0.00115 2.54916 R9 2.73751 -0.00071 0.00145 -0.00409 -0.00264 2.73487 R10 2.50582 0.00011 0.00005 0.00023 0.00028 2.50610 R11 2.56916 -0.00024 0.00023 -0.00093 -0.00070 2.56846 R12 2.50302 -0.00055 0.00166 -0.00359 -0.00193 2.50109 R13 2.47026 -0.00018 0.00034 -0.00069 -0.00035 2.46990 R14 2.60680 -0.00017 0.00036 -0.00108 -0.00072 2.60607 R15 2.21024 -0.00056 0.00033 -0.00104 -0.00071 2.20954 R16 2.04367 0.00005 0.00022 -0.00023 -0.00001 2.04366 R17 2.04434 0.00014 -0.00024 0.00082 0.00059 2.04493 R18 2.92985 -0.00022 0.00035 -0.00214 -0.00179 2.92806 R19 2.06319 0.00013 -0.00062 0.00151 0.00089 2.06409 R20 2.06319 0.00022 -0.00037 0.00151 0.00114 2.06433 R21 2.95241 -0.00028 0.00004 -0.00237 -0.00234 2.95008 R22 2.87205 0.00002 0.00028 -0.00045 -0.00017 2.87189 R23 2.88892 -0.00003 -0.00005 0.00007 0.00002 2.88894 R24 2.83582 -0.00022 0.00044 -0.00208 -0.00164 2.83419 R25 2.06659 0.00035 -0.00043 0.00186 0.00143 2.06802 R26 2.06500 -0.00005 0.00014 -0.00030 -0.00016 2.06484 R27 2.06378 0.00010 -0.00029 0.00087 0.00058 2.06436 R28 2.06559 -0.00001 0.00005 -0.00023 -0.00018 2.06540 R29 2.59869 0.00003 -0.00004 0.00031 0.00027 2.59896 R30 2.04174 0.00001 0.00005 -0.00010 -0.00005 2.04169 R31 2.76554 0.00001 -0.00018 0.00033 0.00016 2.76570 R32 2.68930 0.00040 -0.00080 0.00247 0.00167 2.69097 R33 2.65457 -0.00032 0.00057 -0.00176 -0.00119 2.65337 R34 2.65326 -0.00035 0.00072 -0.00226 -0.00154 2.65172 R35 2.61429 0.00004 -0.00019 0.00056 0.00037 2.61466 R36 2.05066 0.00016 -0.00034 0.00105 0.00071 2.05137 R37 2.65491 -0.00028 0.00060 -0.00186 -0.00126 2.65365 R38 2.04949 0.00006 -0.00010 0.00031 0.00021 2.04970 R39 2.65240 -0.00025 0.00048 -0.00146 -0.00098 2.65142 R40 2.61691 0.00007 -0.00025 0.00073 0.00048 2.61739 R41 2.04984 0.00003 -0.00001 0.00002 0.00001 2.04985 R42 2.04930 0.00002 -0.00006 0.00019 0.00013 2.04943 R43 2.63823 -0.00009 0.00028 -0.00072 -0.00044 2.63779 R44 2.63846 -0.00006 -0.00001 -0.00007 -0.00008 2.63838 R45 2.61976 0.00008 -0.00008 0.00017 0.00009 2.61985 R46 2.04593 -0.00007 0.00002 -0.00031 -0.00030 2.04563 R47 2.62008 -0.00002 -0.00007 -0.00016 -0.00023 2.61985 R48 2.62823 0.00009 -0.00012 0.00055 0.00043 2.62866 R49 2.04792 -0.00001 -0.00000 -0.00006 -0.00006 2.04785 R50 2.61858 -0.00010 0.00012 -0.00045 -0.00033 2.61825 R51 2.04815 0.00007 -0.00014 0.00045 0.00031 2.04846 A1 1.56006 -0.00010 0.00044 -0.00129 -0.00085 1.55921 A2 1.85374 0.00019 -0.00215 0.00560 0.00344 1.85718 A3 1.91475 -0.00023 -0.00066 0.00082 0.00016 1.91491 A4 2.10832 0.00046 0.00146 0.00087 0.00232 2.11065 A5 2.25668 -0.00023 -0.00074 -0.00146 -0.00221 2.25448 A6 1.77615 0.00013 0.00187 -0.00299 -0.00112 1.77503 A7 1.77874 0.00029 0.00112 -0.00147 -0.00035 1.77839 A8 1.95381 0.00013 -0.00060 0.00115 0.00054 1.95435 A9 2.02246 -0.00020 -0.00206 0.00318 0.00111 2.02357 A10 2.11403 0.00011 0.00101 -0.00157 -0.00055 2.11347 A11 2.14667 0.00009 0.00104 -0.00160 -0.00056 2.14612 A12 1.93261 0.00001 -0.00025 0.00047 0.00021 1.93283 A13 2.14070 -0.00002 -0.00026 0.00061 0.00034 2.14104 A14 2.20969 0.00001 0.00050 -0.00099 -0.00050 2.20919 A15 1.95920 0.00015 -0.00049 0.00213 0.00163 1.96083 A16 1.89684 -0.00013 -0.00080 -0.00165 -0.00245 1.89440 A17 1.86478 0.00005 0.00112 0.00013 0.00125 1.86603 A18 1.93512 -0.00005 0.00069 -0.00142 -0.00073 1.93439 A19 1.91400 -0.00012 0.00027 -0.00192 -0.00166 1.91235 A20 1.89144 0.00010 -0.00080 0.00285 0.00206 1.89349 A21 1.91314 -0.00017 -0.00032 -0.00113 -0.00145 1.91169 A22 1.92895 0.00011 -0.00002 -0.00044 -0.00047 1.92848 A23 1.86500 0.00008 0.00075 0.00066 0.00140 1.86641 A24 1.90892 0.00003 -0.00061 -0.00058 -0.00120 1.90772 A25 1.91492 0.00027 0.00010 0.00346 0.00356 1.91849 A26 1.93250 -0.00032 0.00014 -0.00190 -0.00176 1.93074 A27 1.93927 0.00006 0.00028 -0.00003 0.00025 1.93951 A28 1.93199 0.00000 0.00017 -0.00312 -0.00295 1.92904 A29 1.88179 -0.00011 -0.00005 -0.00053 -0.00058 1.88121 A30 1.92250 -0.00014 0.00049 -0.00252 -0.00203 1.92047 A31 1.90194 0.00007 -0.00070 0.00326 0.00256 1.90450 A32 1.88483 0.00012 -0.00025 0.00322 0.00297 1.88780 A33 1.92634 -0.00013 0.00068 -0.00199 -0.00131 1.92502 A34 1.93176 0.00009 -0.00084 0.00216 0.00132 1.93309 A35 1.93177 0.00001 0.00017 -0.00012 0.00005 1.93182 A36 1.89352 0.00002 -0.00021 0.00025 0.00004 1.89356 A37 1.89201 -0.00000 0.00053 -0.00150 -0.00097 1.89104 A38 1.88723 0.00001 -0.00033 0.00120 0.00087 1.88810 A39 1.98693 0.00007 -0.00000 0.00074 0.00074 1.98767 A40 2.13460 0.00037 0.00027 0.00242 0.00270 2.13730 A41 2.16155 -0.00044 -0.00029 -0.00311 -0.00340 2.15815 A42 1.93257 -0.00000 -0.00035 0.00096 0.00061 1.93318 A43 2.10159 0.00005 -0.00028 0.00016 -0.00011 2.10147 A44 2.24893 -0.00004 0.00062 -0.00114 -0.00052 2.24841 A45 1.99136 -0.00009 0.00052 -0.00153 -0.00102 1.99034 A46 2.08937 0.00002 -0.00005 0.00018 0.00013 2.08950 A47 2.20240 0.00007 -0.00047 0.00137 0.00090 2.20331 A48 2.11489 0.00007 -0.00047 0.00130 0.00084 2.11573 A49 2.09738 0.00004 -0.00005 0.00022 0.00017 2.09755 A50 2.07091 -0.00011 0.00052 -0.00152 -0.00100 2.06991 A51 2.11113 0.00006 -0.00031 0.00083 0.00052 2.11165 A52 2.09740 -0.00009 0.00062 -0.00150 -0.00088 2.09651 A53 2.07462 0.00004 -0.00031 0.00066 0.00035 2.07497 A54 2.09151 0.00017 -0.00059 0.00183 0.00125 2.09275 A55 2.09946 0.00006 -0.00059 0.00153 0.00094 2.10040 A56 2.09221 -0.00023 0.00118 -0.00336 -0.00219 2.09002 A57 2.09584 0.00020 -0.00042 0.00171 0.00129 2.09712 A58 2.09686 0.00014 -0.00082 0.00203 0.00121 2.09807 A59 2.09049 -0.00034 0.00124 -0.00374 -0.00250 2.08799 A60 2.09131 0.00024 -0.00095 0.00280 0.00184 2.09316 A61 2.09216 -0.00024 0.00118 -0.00334 -0.00216 2.09001 A62 2.09971 -0.00000 -0.00023 0.00054 0.00032 2.10002 A63 2.11102 -0.00002 0.00008 -0.00020 -0.00011 2.11091 A64 2.08157 -0.00009 0.00073 -0.00183 -0.00110 2.08047 A65 2.09057 0.00011 -0.00081 0.00202 0.00121 2.09179 A66 2.10470 0.00004 0.00067 -0.00090 -0.00023 2.10447 A67 2.13633 -0.00014 -0.00016 -0.00019 -0.00036 2.13597 A68 2.04163 0.00010 -0.00045 0.00115 0.00069 2.04233 A69 2.09294 -0.00003 0.00001 -0.00032 -0.00031 2.09263 A70 2.09034 -0.00008 0.00045 -0.00099 -0.00054 2.08980 A71 2.09990 0.00011 -0.00046 0.00130 0.00084 2.10075 A72 2.06832 0.00015 -0.00054 0.00121 0.00067 2.06899 A73 2.07540 -0.00009 0.00016 -0.00075 -0.00059 2.07481 A74 2.13946 -0.00007 0.00038 -0.00046 -0.00008 2.13938 A75 2.06130 0.00004 -0.00033 0.00046 0.00013 2.06143 A76 2.10245 -0.00010 0.00070 -0.00137 -0.00067 2.10178 A77 2.11943 0.00006 -0.00037 0.00091 0.00054 2.11997 A78 2.08143 -0.00001 0.00003 -0.00002 0.00001 2.08144 A79 2.11898 0.00008 -0.00043 0.00106 0.00063 2.11961 A80 2.08277 -0.00007 0.00041 -0.00104 -0.00063 2.08213 A81 2.07992 0.00001 -0.00051 0.00084 0.00033 2.08025 A82 2.05350 0.00003 0.00016 0.00005 0.00020 2.05370 A83 2.14960 -0.00003 0.00036 -0.00080 -0.00044 2.14916 A84 3.14495 -0.00030 -0.00083 -0.01468 -0.01552 3.12943 A85 3.13953 0.00016 0.00061 0.00527 0.00588 3.14541 D1 -0.00100 0.00008 0.00107 0.00048 0.00155 0.00055 D2 3.12605 0.00007 0.00025 0.00414 0.00439 3.13044 D3 0.00581 -0.00009 -0.00105 -0.00123 -0.00228 0.00353 D4 -3.12257 -0.00002 -0.00084 0.00036 -0.00048 -3.12305 D5 1.24194 -0.00016 0.01040 -0.00996 0.00044 1.24238 D6 -0.86335 -0.00016 0.01138 -0.00822 0.00316 -0.86019 D7 -2.96726 0.00012 0.01077 -0.00606 0.00471 -2.96255 D8 0.00897 -0.00003 -0.00072 -0.00018 -0.00090 0.00806 D9 3.06964 -0.00002 -0.00007 0.00232 0.00227 3.07191 D10 -0.01093 0.00003 0.00083 0.00052 0.00135 -0.00958 D11 -3.13307 -0.00003 0.00215 -0.00402 -0.00187 -3.13494 D12 -3.06267 -0.00003 -0.00005 -0.00241 -0.00245 -3.06513 D13 0.09837 -0.00009 0.00127 -0.00695 -0.00567 0.09270 D14 -1.55177 0.00009 0.00051 0.01584 0.01635 -1.53542 D15 2.58452 0.00014 0.00053 0.01739 0.01792 2.60244 D16 0.54698 0.00006 0.00127 0.01482 0.01609 0.56307 D17 1.49132 0.00012 0.00136 0.01904 0.02039 1.51172 D18 -0.65557 0.00017 0.00138 0.02059 0.02196 -0.63360 D19 -2.69311 0.00009 0.00212 0.01801 0.02014 -2.67297 D20 -0.00454 0.00002 0.00044 -0.00025 0.00019 -0.00435 D21 3.12925 0.00000 -0.00001 0.00059 0.00059 3.12984 D22 -0.00166 -0.00000 0.00002 0.00056 0.00058 -0.00108 D23 -3.13529 0.00001 0.00048 -0.00031 0.00017 -3.13511 D24 0.00745 -0.00002 -0.00050 -0.00063 -0.00113 0.00632 D25 3.12864 0.00004 -0.00190 0.00415 0.00226 3.13090 D26 -0.00414 -0.00005 -0.00078 0.00042 -0.00036 -0.00450 D27 -3.13093 -0.00005 0.00006 -0.00336 -0.00330 -3.13422 D28 0.00884 -0.00002 -0.00005 -0.00143 -0.00148 0.00736 D29 3.13977 -0.00000 -0.00007 0.00013 0.00006 3.13983 D30 1.00851 0.00013 0.01220 0.00960 0.02180 1.03031 D31 3.12591 0.00017 0.01157 0.00798 0.01955 -3.13772 D32 -1.03436 -0.00004 0.01142 0.00745 0.01887 -1.01550 D33 3.13370 0.00003 0.01132 0.00795 0.01927 -3.13022 D34 -1.03208 0.00008 0.01069 0.00633 0.01702 -1.01506 D35 1.09083 -0.00013 0.01054 0.00580 0.01634 1.10716 D36 -1.06145 0.00005 0.01093 0.00936 0.02030 -1.04116 D37 1.05595 0.00010 0.01031 0.00774 0.01805 1.07400 D38 -3.10433 -0.00012 0.01016 0.00721 0.01737 -3.08697 D39 -1.02518 0.00001 -0.00265 0.00339 0.00074 -1.02445 D40 1.11678 -0.00013 -0.00170 -0.00205 -0.00375 1.11303 D41 -3.10828 -0.00004 -0.00193 -0.00024 -0.00217 -3.11045 D42 -3.13299 0.00013 -0.00185 0.00545 0.00361 -3.12939 D43 -0.99103 -0.00001 -0.00089 0.00002 -0.00088 -0.99191 D44 1.06710 0.00008 -0.00113 0.00183 0.00070 1.06779 D45 1.03792 -0.00002 -0.00166 0.00273 0.00107 1.03899 D46 -3.10330 -0.00016 -0.00071 -0.00270 -0.00341 -3.10671 D47 -1.04518 -0.00007 -0.00094 -0.00089 -0.00183 -1.04701 D48 -0.01761 -0.00006 -0.00017 -0.01289 -0.01307 -0.03068 D49 -3.12357 -0.00014 -0.00204 -0.01502 -0.01706 -3.14063 D50 2.05522 -0.00007 -0.00007 -0.01199 -0.01205 2.04317 D51 -1.05074 -0.00014 -0.00194 -0.01411 -0.01604 -1.06678 D52 -2.11925 -0.00006 -0.00068 -0.01167 -0.01235 -2.13160 D53 1.05798 -0.00014 -0.00255 -0.01379 -0.01634 1.04164 D54 1.02258 -0.00004 0.00224 -0.00897 -0.00673 1.01584 D55 3.11904 -0.00003 0.00188 -0.00856 -0.00668 3.11235 D56 -1.07201 0.00004 0.00103 -0.00573 -0.00470 -1.07670 D57 -1.12485 0.00001 0.00148 -0.00321 -0.00173 -1.12659 D58 0.97161 0.00002 0.00112 -0.00280 -0.00168 0.96992 D59 3.06375 0.00010 0.00027 0.00003 0.00030 3.06405 D60 3.09359 -0.00009 0.00192 -0.00761 -0.00569 3.08790 D61 -1.09314 -0.00009 0.00156 -0.00719 -0.00564 -1.09878 D62 0.99900 -0.00001 0.00071 -0.00436 -0.00365 0.99535 D63 2.32861 -0.00011 0.00278 -0.02035 -0.01757 2.31104 D64 -0.82900 -0.00012 0.00187 -0.01628 -0.01441 -0.84341 D65 -1.80290 -0.00013 0.00361 -0.02428 -0.02067 -1.82356 D66 1.32268 -0.00014 0.00270 -0.02021 -0.01751 1.30517 D67 0.27234 -0.00006 0.00289 -0.01986 -0.01697 0.25537 D68 -2.88527 -0.00006 0.00198 -0.01579 -0.01380 -2.89907 D69 -0.00947 0.00008 0.00086 0.00177 0.00262 -0.00685 D70 -3.13959 0.00006 0.00087 0.00010 0.00097 -3.13861 D71 3.11748 0.00000 0.00061 0.00002 0.00063 3.11812 D72 -0.01263 -0.00002 0.00063 -0.00165 -0.00102 -0.01365 D73 3.00569 -0.00001 0.00136 -0.00100 0.00036 3.00605 D74 -0.13818 -0.00002 0.00134 -0.00111 0.00023 -0.13795 D75 -0.14797 0.00001 0.00135 0.00074 0.00209 -0.14588 D76 2.99135 0.00001 0.00133 0.00063 0.00196 2.99331 D77 3.13558 -0.00002 0.00031 -0.00109 -0.00077 3.13481 D78 -0.01580 -0.00003 0.00104 -0.00296 -0.00192 -0.01772 D79 -0.00377 -0.00001 0.00033 -0.00098 -0.00065 -0.00442 D80 3.12803 -0.00002 0.00106 -0.00285 -0.00179 3.12624 D81 -3.13661 0.00002 -0.00031 0.00117 0.00086 -3.13576 D82 -0.00246 0.00002 -0.00049 0.00152 0.00103 -0.00143 D83 0.00276 0.00001 -0.00033 0.00107 0.00073 0.00349 D84 3.13691 0.00001 -0.00051 0.00141 0.00090 3.13782 D85 0.00236 0.00000 -0.00002 0.00006 0.00004 0.00240 D86 3.13901 0.00000 0.00014 -0.00027 -0.00012 3.13888 D87 -3.12957 0.00002 -0.00074 0.00192 0.00118 -3.12839 D88 0.00708 0.00001 -0.00058 0.00159 0.00101 0.00810 D89 3.13985 0.00000 -0.00031 0.00075 0.00043 3.14028 D90 0.00011 0.00000 -0.00031 0.00080 0.00049 0.00060 D91 0.00318 0.00001 -0.00047 0.00106 0.00059 0.00377 D92 -3.13656 0.00001 -0.00046 0.00111 0.00065 -3.13591 D93 -3.14084 -0.00001 0.00031 -0.00066 -0.00035 -3.14119 D94 0.00326 -0.00001 0.00055 -0.00130 -0.00075 0.00251 D95 -0.00110 -0.00000 0.00031 -0.00072 -0.00041 -0.00151 D96 -3.14019 -0.00001 0.00055 -0.00135 -0.00081 -3.14100 D97 -0.00037 -0.00000 0.00001 -0.00023 -0.00021 -0.00058 D98 -3.13448 -0.00000 0.00018 -0.00056 -0.00037 -3.13486 D99 3.13871 0.00000 -0.00022 0.00041 0.00019 3.13890 D100 0.00460 0.00000 -0.00005 0.00008 0.00003 0.00462 D101 -3.10769 -0.00004 -0.00097 -0.00238 -0.00336 -3.11104 D102 0.03033 -0.00008 0.00038 -0.00564 -0.00526 0.02507 D103 0.00015 0.00002 0.00080 -0.00040 0.00041 0.00055 D104 3.13817 -0.00002 0.00216 -0.00366 -0.00150 3.13667 D105 -0.01510 -0.00008 0.00068 -0.00216 -0.00148 -0.01658 D106 3.10704 0.00006 0.00095 0.00350 0.00445 3.11149 D107 -3.12227 -0.00015 -0.00115 -0.00417 -0.00532 -3.12759 D108 -0.00013 -0.00001 -0.00087 0.00148 0.00061 0.00048 D109 3.13986 -0.00001 -0.00054 0.00077 0.00023 3.14010 D110 0.00006 -0.00002 -0.00021 -0.00071 -0.00092 -0.00087 D111 0.00186 0.00004 -0.00191 0.00406 0.00215 0.00401 D112 -3.13794 0.00002 -0.00158 0.00257 0.00099 -3.13695 D113 -3.14008 -0.00002 -0.00004 -0.00072 -0.00076 -3.14084 D114 0.00053 0.00000 0.00052 -0.00076 -0.00024 0.00029 D115 -0.00028 -0.00001 -0.00036 0.00077 0.00040 0.00012 D116 3.14033 0.00001 0.00019 0.00074 0.00092 3.14125 D117 0.00029 0.00002 0.00031 0.00029 0.00060 0.00089 D118 3.13812 0.00005 0.00036 0.00142 0.00178 3.13990 D119 -3.14030 -0.00000 -0.00024 0.00032 0.00008 -3.14023 D120 -0.00248 0.00003 -0.00020 0.00145 0.00126 -0.00122 D121 3.12233 0.00013 0.00058 0.00414 0.00471 3.12704 D122 -0.00009 -0.00001 0.00031 -0.00144 -0.00113 -0.00123 D123 -0.01558 0.00010 0.00054 0.00302 0.00356 -0.01202 D124 -3.13800 -0.00004 0.00027 -0.00256 -0.00229 -3.14029 Item Value Threshold Converged? Maximum Force 0.000847 0.000002 NO RMS Force 0.000157 0.000001 NO Maximum Displacement 0.114471 0.000006 NO RMS Displacement 0.029384 0.000004 NO Predicted change in Energy=-3.810776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930497 8.058956 6.724020 2 9 0 -1.982158 10.809876 2.881395 3 9 0 2.388805 9.464480 -0.043208 4 8 0 1.123820 8.386486 4.453288 5 7 0 1.124750 11.218642 5.017081 6 7 0 2.250221 10.965797 5.735828 7 7 0 2.586789 12.691381 4.289386 8 7 0 -0.474019 7.345645 6.509467 9 7 0 3.652743 4.095066 12.052723 10 6 0 3.085079 11.878911 5.258376 11 6 0 1.349569 12.238518 4.163268 12 6 0 -0.048773 10.382833 5.153985 13 6 0 -0.021639 9.167297 4.193477 14 6 0 -1.317571 8.320696 4.395718 15 6 0 -1.325811 7.098055 3.478004 16 6 0 -1.446418 7.890035 5.826553 17 6 0 -2.165924 7.351460 8.082978 18 6 0 -0.858251 7.035605 7.797135 19 6 0 2.892285 4.598631 11.321121 20 6 0 0.101569 6.414885 8.711143 21 6 0 -0.200422 6.233169 10.070293 22 6 0 0.707513 5.638531 10.928463 23 6 0 1.953211 5.209828 10.442281 24 6 0 2.267944 5.389193 9.086780 25 6 0 1.350370 5.984799 8.237247 26 6 0 0.085878 9.646166 2.755170 27 6 0 1.199721 9.320157 1.979615 28 6 0 1.300374 9.794724 0.680902 29 6 0 0.327529 10.594103 0.100757 30 6 0 -0.788179 10.925783 0.862425 31 6 0 -0.887058 10.451901 2.160625 32 1 0 4.095723 11.962480 5.634098 33 1 0 0.589442 12.617332 3.492662 34 1 0 0.970743 7.950060 5.311271 35 1 0 -2.173967 8.957152 4.152594 36 1 0 -2.715463 7.195723 9.000063 37 1 0 -1.153527 6.569587 10.466277 38 1 0 0.464322 5.505606 11.977114 39 1 0 3.229441 5.058235 8.709109 40 1 0 1.592491 6.117129 7.188425 41 1 0 1.983158 8.701576 2.398419 42 1 0 0.442113 10.946093 -0.917737 43 1 0 -1.580509 11.548662 0.463320 44 1 0 -0.934901 10.996866 4.978513 45 1 0 -0.069939 10.031580 6.188154 46 1 0 -0.447683 6.476027 3.667459 47 1 0 -2.220727 6.494336 3.645392 48 1 0 -1.311528 7.402958 2.428528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820029 0.000000 3 F 8.721574 5.428509 0.000000 4 O 4.658432 4.241552 4.793822 0.000000 5 N 5.416852 3.792245 5.502858 2.887728 0.000000 6 N 6.022133 5.107361 5.972471 3.092981 1.359122 7 N 7.604423 5.137877 5.405872 4.549644 2.199104 8 N 2.566930 5.238157 7.458067 2.804338 4.447852 9 N 9.351285 12.686766 13.294348 9.086426 10.326487 10 C 7.275117 5.698225 5.866946 4.085552 2.082563 11 C 6.507315 3.845078 5.144874 3.869524 1.348958 12 C 4.021163 3.014135 5.813430 2.418956 1.447230 13 C 4.011674 2.874588 4.883447 1.410406 2.490090 14 C 2.844474 2.988456 5.894873 2.442955 3.840458 15 C 3.746328 3.816326 5.638907 2.934608 5.035201 16 C 1.742547 4.181680 7.186231 2.956086 4.283197 17 C 1.712276 6.249070 9.552241 5.006829 5.931556 18 C 2.548141 6.298633 8.826878 4.115191 5.399888 19 C 8.186085 11.557194 12.372468 8.040053 9.310728 20 C 3.980584 7.592353 9.548305 4.802243 6.145655 21 C 4.688747 8.706382 10.928328 6.159637 7.221217 22 C 6.063902 9.936420 11.740621 7.046450 8.139789 23 C 6.767097 10.198759 11.324191 6.829868 8.137874 24 C 6.303496 9.271137 9.998963 5.635782 7.200821 25 C 4.991774 7.941805 9.041707 4.487513 6.149268 26 C 5.231589 2.376326 3.628692 2.355360 2.944177 27 C 6.415506 3.627234 2.350864 2.645101 3.582746 28 C 7.578419 4.080162 1.348361 4.030534 4.567367 29 C 7.804443 3.621210 2.354917 4.944915 5.019548 30 C 6.867789 2.348459 3.612313 4.795630 4.583256 31 C 5.543140 1.359007 4.069786 3.683188 3.576955 32 H 8.111300 6.771005 6.433146 4.797317 3.124210 33 H 6.603820 3.202136 5.067599 4.371318 2.136993 34 H 4.150589 4.775193 5.742370 0.974698 3.285407 35 H 2.826894 2.255066 6.219407 3.360279 4.091847 36 H 2.443723 7.144084 10.629279 6.068869 6.840706 37 H 4.402309 8.729096 11.462015 6.681576 7.516515 38 H 6.755693 10.809841 12.800955 8.083463 9.028677 39 H 7.133704 9.705895 9.834872 5.798526 7.484078 40 H 4.944066 7.304143 8.008457 3.584775 5.564077 41 H 6.577825 4.516849 2.590003 2.249495 3.732276 42 H 8.837789 4.508775 2.597997 5.988675 5.980163 43 H 7.293619 2.560120 4.511745 5.764772 5.306984 44 H 3.957336 2.351514 6.213929 3.365751 2.071916 45 H 3.515848 3.898330 6.722863 2.672294 2.051294 46 H 4.244125 4.664200 5.544868 2.595574 5.175561 47 H 3.525586 4.389133 6.608730 3.926693 5.949186 48 H 4.637095 3.501703 4.904265 3.316308 5.214931 6 7 8 9 10 6 N 0.000000 7 N 2.276645 0.000000 8 N 4.596248 6.547839 0.000000 9 N 9.438070 11.631951 7.637022 0.000000 10 C 1.326170 1.359169 5.897703 10.347639 0.000000 11 C 2.214483 1.323519 5.724537 11.569957 2.083404 12 C 2.442081 3.608755 3.353010 10.041405 3.474215 13 C 3.282498 4.385460 2.981086 10.049694 4.258938 14 C 4.639137 5.861588 2.475932 10.059309 5.726115 15 C 5.731073 6.874014 3.158579 10.360007 6.744053 16 C 4.809749 6.456204 1.307017 8.897664 6.063697 17 C 6.170484 8.092860 2.310522 7.760145 7.486603 18 C 5.418301 7.494024 1.379075 6.863372 6.741866 19 C 8.494030 10.725261 6.483063 1.169236 9.476103 20 C 5.846366 8.069861 2.458656 5.399866 7.118884 21 C 6.869571 9.104720 3.740580 4.832017 8.113166 22 C 7.597577 9.866698 4.882395 3.510074 8.760426 23 C 7.441109 9.707378 5.091187 2.593188 8.522364 24 C 6.505974 8.742917 4.241298 3.519836 7.578973 25 C 5.645987 7.879885 2.857537 4.840440 6.828137 26 C 3.912816 4.228677 4.438538 11.400952 4.499599 27 C 4.233298 4.315570 5.217247 11.609754 4.566406 28 C 5.275026 4.802774 6.566478 12.935921 5.336879 29 C 5.965646 5.200716 7.229560 14.005143 5.987975 30 C 5.743130 5.123652 6.693666 13.842082 5.935905 31 C 4.784212 4.649140 5.360210 12.604473 5.235483 32 H 2.099906 2.148588 6.554691 10.163226 1.081459 33 H 3.243077 2.151661 6.166259 12.461439 3.145029 34 H 3.303329 5.112336 1.971884 8.215915 4.461960 35 H 5.110256 6.052105 3.322895 10.954564 6.116943 36 H 7.037521 8.972547 3.354045 7.712772 8.341388 37 H 7.299952 9.466800 4.089051 5.633852 8.560195 38 H 8.482734 10.735054 5.844775 3.487315 9.624387 39 H 6.685698 8.843748 4.877118 3.505229 7.645262 40 H 5.104138 7.253540 2.498139 5.656392 6.257080 41 H 4.041821 4.456307 4.977648 10.826496 4.414639 42 H 6.894895 5.895744 8.304570 15.015909 6.782314 43 H 6.543207 5.771564 7.446178 14.739649 6.698457 44 H 3.274064 3.968448 3.985931 10.896135 4.125114 45 H 2.541752 4.211658 2.735100 9.137491 3.772434 46 H 5.631596 6.944454 2.972195 9.633022 6.648502 47 H 6.659824 7.869580 3.461017 10.532680 7.729614 48 H 6.026451 6.828403 4.166386 11.323041 6.882757 11 12 13 14 15 11 C 0.000000 12 C 2.525954 0.000000 13 C 3.363557 1.549464 0.000000 14 C 4.745208 2.537169 1.561113 0.000000 15 C 5.835375 3.902499 2.548437 1.528763 0.000000 16 C 5.430779 2.935950 2.515618 1.499787 2.481424 17 C 7.183742 4.717049 4.798275 3.905766 4.687835 18 C 6.719357 4.341132 4.269705 3.664979 4.344813 19 C 10.582188 8.952116 8.953602 8.918401 9.249538 20 C 7.493688 5.331096 5.291527 4.926354 5.467164 21 C 8.565023 6.435277 6.571000 6.148707 6.743353 22 C 9.473116 7.511656 7.638318 7.346546 7.859641 23 C 9.444198 7.663811 7.655662 7.545625 7.925816 24 C 8.485142 6.765389 6.592472 6.592093 6.877039 25 C 7.463666 5.550388 5.325672 5.227970 5.572404 26 C 3.209352 2.512990 1.519737 2.533364 3.001370 27 C 3.647961 3.572763 2.533036 3.629495 3.682556 28 C 4.254577 4.708985 3.805202 4.777683 4.689632 29 C 4.500296 5.071622 4.348339 5.130441 5.134363 30 C 4.145939 4.388508 3.843925 4.421639 4.667097 31 C 3.493577 3.109291 2.555708 3.118175 3.629914 32 H 3.127443 4.461237 5.180840 6.640777 7.596341 33 H 1.082130 2.856623 3.573136 4.786783 5.842160 34 H 4.455591 2.642449 1.927681 2.492386 3.059566 35 H 4.814850 2.748054 2.162949 1.094350 2.151902 36 H 8.083863 5.662263 5.852099 4.941626 5.695069 37 H 8.839128 6.631876 6.883116 6.320204 7.010344 38 H 10.352389 8.402720 8.615634 8.281150 8.830365 39 H 8.703738 7.192839 6.916997 7.065714 7.230190 40 H 6.832422 5.002892 4.569317 4.596018 4.821403 41 H 4.003259 3.814250 2.730996 3.876735 3.832239 42 H 5.320757 6.117519 5.431730 6.182394 6.103727 43 H 4.769788 5.070277 4.692019 5.094374 5.381551 44 H 2.724909 1.092269 2.190354 2.765497 4.195839 45 H 3.314474 1.092397 2.174409 2.774263 4.186609 46 H 6.056587 4.199050 2.775094 2.165611 1.092667 47 H 6.783128 4.702514 3.504441 2.171237 1.092415 48 H 5.785620 4.231113 2.809226 2.170741 1.092963 16 17 18 19 20 16 C 0.000000 17 C 2.428828 0.000000 18 C 2.226922 1.375310 0.000000 19 C 7.736147 6.606748 5.694195 0.000000 20 C 3.590709 2.532447 1.463544 4.230705 0.000000 21 C 4.723033 3.010513 2.498778 3.714986 1.404104 22 C 5.978141 4.391759 3.769437 2.451286 2.426191 23 C 6.328186 5.207703 4.270198 1.424002 2.806703 24 C 5.538933 4.951494 3.761244 2.450932 2.426175 25 C 4.154924 3.775696 2.485136 3.716079 1.403229 26 C 3.855557 6.222686 5.755676 10.330975 6.776063 27 C 4.883261 7.242539 6.580119 10.602892 7.413502 28 C 6.135995 8.530855 7.931782 11.947713 8.794613 29 C 6.575988 8.969276 8.561730 12.977683 9.573697 30 C 5.855904 8.173760 7.951641 12.765696 9.096275 31 C 4.507224 6.806063 6.591066 11.509079 7.757845 32 H 6.880202 8.152713 7.314005 9.381725 7.496484 33 H 5.651470 7.509491 7.195830 11.440604 8.120401 34 H 2.472203 4.228399 3.218845 7.144417 3.830320 35 H 2.114287 4.245731 4.325058 9.800582 5.693993 36 H 3.487651 1.080413 2.218538 6.601442 2.937491 37 H 4.832846 2.704882 2.725561 4.580832 2.163260 38 H 6.867738 5.048729 4.643525 2.673563 3.409538 39 H 6.179958 5.895836 4.631514 2.673484 3.409411 40 H 3.772646 4.055796 2.687055 4.590695 2.151784 41 H 4.916573 7.166024 6.324175 9.862823 6.972790 42 H 7.641433 10.036738 9.640117 14.002974 10.647213 43 H 6.493674 8.718853 8.641422 13.645536 9.859596 44 H 3.260862 4.943896 4.862313 9.788434 6.000112 45 H 2.571316 3.894426 3.490863 8.039843 4.413091 46 H 2.767414 4.818251 4.187591 8.559121 5.073870 47 H 2.702775 4.519937 4.402985 9.415594 5.573258 48 H 3.435406 5.718868 5.400217 10.228123 6.514935 21 22 23 24 25 21 C 0.000000 22 C 1.383617 0.000000 23 C 2.413242 1.404252 0.000000 24 C 2.787906 2.426708 1.403072 0.000000 25 C 2.413855 2.788514 2.413747 1.385061 0.000000 26 C 8.077223 9.124159 9.069714 7.935522 6.712504 27 C 8.772056 9.689093 9.438182 8.191787 7.092621 28 C 10.153705 11.074202 10.804259 9.539585 8.462647 29 C 10.894408 11.913913 11.772018 10.564323 9.407145 30 C 10.351373 11.468097 11.487429 10.374668 9.130976 31 C 8.990663 10.128483 10.204523 9.140934 7.866793 32 H 8.423876 8.916423 8.561968 7.646560 7.074321 33 H 9.200361 10.198468 10.248326 9.292875 8.190274 34 H 5.193036 6.079910 5.899270 4.742914 3.545096 35 H 6.806918 8.076421 8.404535 7.537049 6.159564 36 H 2.897815 4.226149 5.274495 5.301454 4.310362 37 H 1.085537 2.131654 3.391363 3.873345 3.402947 38 H 2.146439 1.084657 2.158700 3.408905 3.873153 39 H 3.872628 3.409164 2.157691 1.084733 2.147576 40 H 3.396051 3.873000 3.397190 2.142400 1.084510 41 H 8.349772 9.152659 8.769089 7.469080 6.470951 42 H 11.973358 12.983571 12.815544 11.588924 10.452421 43 H 11.065850 12.234538 12.338868 11.274472 9.999028 44 H 7.011311 8.173811 8.466627 7.653893 6.400205 45 H 5.432859 6.509520 6.740923 5.951428 4.753157 46 H 6.412207 7.399869 7.298340 6.158318 4.935308 47 H 6.740118 7.896209 8.078950 7.139903 5.839306 48 H 7.810220 8.912835 8.926846 7.823055 6.545082 26 27 28 29 30 26 C 0.000000 27 C 1.395856 0.000000 28 C 2.408249 1.386362 0.000000 29 C 2.828939 2.431824 1.386364 0.000000 30 C 2.446197 2.788888 2.382079 1.391026 0.000000 31 C 1.396173 2.380810 2.721456 2.395517 1.385520 32 H 5.452742 5.359472 6.086649 6.832980 6.906237 33 H 3.102467 3.678738 4.047041 3.958166 3.417211 34 H 3.192713 3.609644 4.995174 5.878278 5.633912 35 H 2.744892 4.029315 4.982491 5.035323 4.076901 36 H 7.269860 8.314360 9.596364 10.000322 9.156906 37 H 8.394202 9.226421 10.591350 11.217587 10.551962 38 H 10.115913 10.725745 12.111975 12.921277 12.429135 39 H 8.147422 8.220087 9.518810 10.638170 10.589610 40 H 5.863253 6.127427 7.480501 8.478118 8.295120 41 H 2.149231 1.082503 2.147332 3.406174 3.871264 42 H 3.912412 3.407680 2.148932 1.083677 2.164026 43 H 3.413051 3.872346 3.379812 2.164080 1.083997 44 H 2.794573 4.044917 4.991099 5.054548 4.119316 45 H 3.458063 4.453084 5.680113 6.126240 5.447830 46 H 3.341667 3.694839 4.794682 5.502806 5.271099 47 H 4.005864 4.739150 5.663825 5.988834 5.425386 48 H 2.662972 3.191167 3.949275 4.276498 3.890613 31 32 33 34 35 31 C 0.000000 32 H 6.258991 0.000000 33 H 2.939977 4.160359 0.000000 34 H 4.431389 5.096001 5.023560 0.000000 35 H 2.803275 7.108858 4.633450 3.499424 0.000000 36 H 7.792540 8.969055 8.405219 5.269187 5.185924 37 H 9.172089 8.943593 9.393852 5.743893 6.826739 38 H 11.074995 9.752545 11.071505 7.117955 8.949685 39 H 9.429732 7.607544 9.556195 5.000967 8.072187 40 H 7.086409 6.546008 7.544363 2.696278 5.609654 41 H 3.370211 5.056288 4.298018 3.174030 4.519307 42 H 3.389282 7.570235 4.718725 6.932259 6.042186 43 H 2.136493 7.689461 3.876553 6.554499 4.547401 44 H 2.870500 5.164241 2.675311 3.609049 2.525442 45 H 4.131022 4.624726 3.792963 2.486900 3.118466 46 H 4.274480 7.389951 6.230716 2.624276 3.061274 47 H 4.432327 8.587961 6.738802 3.883267 2.514936 48 H 3.089984 7.765519 5.651174 3.717296 2.476232 36 37 38 39 40 36 H 0.000000 37 H 2.231921 0.000000 38 H 4.672297 2.456038 0.000000 39 H 6.324191 4.958047 4.304170 0.000000 40 H 4.796235 4.299959 4.957648 2.472517 0.000000 41 H 8.241743 8.914847 10.211390 7.392696 5.456752 42 H 11.063378 12.300229 13.995592 11.623779 9.505374 43 H 9.649465 11.181800 13.163104 11.543582 9.208502 44 H 5.813084 7.054371 9.005119 8.156374 5.923112 45 H 4.790378 5.609091 7.367628 6.478834 4.368884 46 H 5.839303 6.836000 8.415690 6.399188 4.085134 47 H 5.423026 6.904277 8.809351 7.576803 5.218812 48 H 6.723024 8.082381 9.895913 8.097149 5.722176 41 42 43 44 45 41 H 0.000000 42 H 4.290637 0.000000 43 H 4.954819 2.522183 0.000000 44 H 4.521096 6.055123 4.594372 0.000000 45 H 4.510677 7.182772 6.112044 1.772897 0.000000 46 H 3.531645 6.465079 6.105852 4.732255 4.374763 47 H 4.909123 6.908763 6.006802 4.868607 4.858356 48 H 3.541506 5.179436 4.595787 4.422720 4.752471 46 47 48 46 H 0.000000 47 H 1.773276 0.000000 48 H 1.772112 1.770026 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369282 0.0713476 0.0647795 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3893910902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.007984 0.007227 -0.008599 Rot= 1.000000 -0.000246 0.000125 0.000331 Ang= -0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3150 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3458. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2602 2479. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28948151 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000246299 -0.000048164 0.000214380 2 9 0.000260832 0.000377361 0.000129537 3 9 -0.000060505 0.000032643 0.000063545 4 8 0.000270898 0.000166223 -0.000658368 5 7 -0.000478789 -0.000253040 -0.000041825 6 7 0.000029300 0.000504329 -0.000533231 7 7 -0.000053484 -0.000257922 0.000301892 8 7 0.000009603 -0.000315611 0.000208773 9 7 0.000516557 -0.000025491 -0.000207075 10 6 0.001041214 -0.000001713 0.000296196 11 6 -0.000467672 0.000182658 -0.000190633 12 6 -0.000042460 0.000358333 -0.000053160 13 6 0.000519120 -0.000346477 0.000290764 14 6 -0.000472446 -0.000248287 0.000014160 15 6 -0.000067610 0.000014701 -0.000068730 16 6 -0.000273503 0.000046360 -0.000047398 17 6 -0.000028861 -0.000100624 0.000235716 18 6 -0.000259522 0.000219717 0.000035431 19 6 -0.001146261 0.000104829 0.000424030 20 6 -0.000152736 0.000066880 -0.000004550 21 6 -0.000115932 -0.000028541 0.000355810 22 6 -0.000304126 0.000079255 0.000330088 23 6 0.000589385 -0.000012208 -0.000485523 24 6 0.000064292 0.000076606 -0.000296571 25 6 0.000401092 -0.000179713 -0.000124485 26 6 -0.000028092 0.000075839 0.000100102 27 6 0.000014885 0.000163183 0.000082483 28 6 0.000272298 -0.000134234 -0.000223382 29 6 -0.000251865 0.000113517 0.000152618 30 6 -0.000004321 0.000066339 -0.000074154 31 6 0.000058164 -0.000212383 -0.000129303 32 1 0.000062895 0.000012754 0.000045306 33 1 -0.000063025 -0.000131218 0.000114811 34 1 -0.000151025 0.000087834 -0.000027752 35 1 0.000185875 -0.000459344 0.000135468 36 1 -0.000042160 -0.000052050 0.000029959 37 1 0.000089903 -0.000060977 0.000032572 38 1 -0.000101246 0.000038714 0.000006745 39 1 0.000045668 0.000016735 -0.000112940 40 1 0.000071686 -0.000049756 0.000005183 41 1 0.000013199 -0.000030536 0.000036674 42 1 0.000013923 0.000000033 -0.000015954 43 1 0.000034510 -0.000020480 0.000004335 44 1 -0.000071002 -0.000037109 -0.000163448 45 1 -0.000269682 0.000090895 -0.000117012 46 1 0.000026503 0.000023883 0.000030690 47 1 0.000095994 0.000105518 -0.000009326 48 1 -0.000027768 -0.000019262 -0.000092449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146261 RMS 0.000245004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088102 RMS 0.000209248 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-05 DEPred=-3.81D-05 R= 2.93D-01 Trust test= 2.93D-01 RLast= 9.69D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00380 0.00427 0.00698 0.00786 Eigenvalues --- 0.01052 0.01235 0.01305 0.01493 0.01605 Eigenvalues --- 0.01689 0.01734 0.01804 0.01851 0.02010 Eigenvalues --- 0.02047 0.02051 0.02104 0.02125 0.02133 Eigenvalues --- 0.02155 0.02171 0.02173 0.02175 0.02201 Eigenvalues --- 0.02208 0.02217 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02259 0.02327 0.02432 Eigenvalues --- 0.02471 0.02512 0.03645 0.04288 0.04463 Eigenvalues --- 0.05015 0.05331 0.05409 0.05590 0.05626 Eigenvalues --- 0.05908 0.07115 0.07767 0.09523 0.12525 Eigenvalues --- 0.15524 0.15977 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16060 0.16172 0.17159 Eigenvalues --- 0.18080 0.18762 0.20804 0.21524 0.21973 Eigenvalues --- 0.22379 0.22825 0.23296 0.23506 0.23675 Eigenvalues --- 0.23818 0.23938 0.24567 0.24922 0.24973 Eigenvalues --- 0.24993 0.24997 0.25000 0.25144 0.25393 Eigenvalues --- 0.26621 0.27630 0.29512 0.29580 0.29981 Eigenvalues --- 0.30769 0.33096 0.33959 0.34382 0.34452 Eigenvalues --- 0.34477 0.34563 0.34648 0.35161 0.35250 Eigenvalues --- 0.35393 0.35431 0.35469 0.35520 0.35550 Eigenvalues --- 0.35665 0.35692 0.35928 0.36279 0.37154 Eigenvalues --- 0.38034 0.39234 0.41439 0.41749 0.42267 Eigenvalues --- 0.43097 0.43259 0.43951 0.45152 0.46171 Eigenvalues --- 0.46602 0.46664 0.46790 0.46938 0.47169 Eigenvalues --- 0.47667 0.48020 0.48658 0.50240 0.51539 Eigenvalues --- 0.52016 0.53006 0.53643 0.55261 0.58521 Eigenvalues --- 0.63167 0.64616 1.22099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.14028481D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.23710 0.89542 -0.66751 -0.17208 -0.10068 RFO-DIIS coefs: -0.19226 Iteration 1 RMS(Cart)= 0.02967946 RMS(Int)= 0.00021240 Iteration 2 RMS(Cart)= 0.00034307 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29294 0.00014 -0.00206 0.00086 -0.00119 3.29175 R2 3.23573 -0.00011 0.00056 -0.00061 -0.00004 3.23569 R3 2.56815 -0.00004 0.00023 -0.00028 -0.00005 2.56810 R4 2.54803 -0.00009 0.00040 0.00015 0.00055 2.54858 R5 2.66528 -0.00017 0.00070 -0.00025 0.00045 2.66573 R6 1.84191 -0.00004 0.00058 -0.00009 0.00049 1.84241 R7 2.56837 0.00034 -0.00104 0.00109 0.00005 2.56842 R8 2.54916 -0.00012 0.00031 -0.00067 -0.00036 2.54880 R9 2.73487 0.00011 -0.00056 0.00074 0.00019 2.73506 R10 2.50610 0.00007 0.00019 0.00005 0.00024 2.50633 R11 2.56846 0.00006 -0.00029 0.00018 -0.00011 2.56835 R12 2.50109 0.00049 -0.00107 0.00150 0.00043 2.50152 R13 2.46990 0.00023 0.00022 0.00020 0.00042 2.47032 R14 2.60607 0.00022 -0.00046 0.00056 0.00010 2.60617 R15 2.20954 0.00022 -0.00028 0.00026 -0.00002 2.20952 R16 2.04366 0.00008 -0.00022 0.00036 0.00013 2.04379 R17 2.04493 -0.00008 0.00023 -0.00022 0.00001 2.04494 R18 2.92806 0.00014 -0.00169 0.00121 -0.00048 2.92758 R19 2.06409 0.00006 0.00074 -0.00058 0.00016 2.06424 R20 2.06433 -0.00014 0.00066 -0.00058 0.00008 2.06442 R21 2.95008 0.00108 -0.00229 0.00277 0.00048 2.95055 R22 2.87189 0.00004 -0.00061 0.00034 -0.00027 2.87162 R23 2.88894 -0.00002 0.00021 -0.00022 -0.00001 2.88893 R24 2.83419 0.00068 -0.00160 0.00196 0.00036 2.83455 R25 2.06802 -0.00044 0.00054 -0.00064 -0.00010 2.06792 R26 2.06484 0.00001 0.00001 0.00002 0.00004 2.06488 R27 2.06436 -0.00014 0.00043 -0.00045 -0.00001 2.06435 R28 2.06540 0.00008 -0.00028 0.00027 -0.00001 2.06539 R29 2.59896 -0.00018 0.00037 -0.00039 -0.00002 2.59894 R30 2.04169 0.00006 -0.00014 0.00016 0.00002 2.04171 R31 2.76570 -0.00010 0.00021 -0.00028 -0.00007 2.76562 R32 2.69097 -0.00032 0.00097 -0.00096 0.00001 2.69098 R33 2.65337 0.00028 -0.00066 0.00069 0.00002 2.65339 R34 2.65172 0.00042 -0.00114 0.00114 -0.00001 2.65171 R35 2.61466 -0.00028 0.00052 -0.00057 -0.00005 2.61461 R36 2.05137 -0.00008 0.00028 -0.00029 -0.00001 2.05136 R37 2.65365 0.00034 -0.00099 0.00095 -0.00003 2.65362 R38 2.04970 0.00003 -0.00001 0.00002 0.00001 2.04972 R39 2.65142 0.00026 -0.00058 0.00061 0.00003 2.65146 R40 2.61739 -0.00028 0.00058 -0.00062 -0.00004 2.61735 R41 2.04985 0.00007 -0.00018 0.00019 0.00001 2.04986 R42 2.04943 0.00000 0.00006 -0.00006 0.00000 2.04943 R43 2.63779 0.00005 -0.00038 0.00030 -0.00008 2.63771 R44 2.63838 -0.00007 0.00014 -0.00021 -0.00008 2.63831 R45 2.61985 0.00012 -0.00030 0.00025 -0.00005 2.61980 R46 2.04563 0.00004 -0.00014 0.00008 -0.00006 2.04558 R47 2.61985 0.00014 -0.00051 0.00034 -0.00016 2.61968 R48 2.62866 -0.00013 0.00043 -0.00032 0.00011 2.62877 R49 2.04785 0.00002 -0.00011 0.00007 -0.00005 2.04781 R50 2.61825 -0.00001 -0.00014 0.00007 -0.00008 2.61818 R51 2.04846 -0.00004 0.00016 -0.00015 0.00001 2.04847 A1 1.55921 0.00039 -0.00083 0.00129 0.00046 1.55967 A2 1.85718 -0.00032 0.00269 -0.00338 -0.00069 1.85649 A3 1.91491 -0.00032 0.00168 -0.00194 -0.00026 1.91465 A4 2.11065 0.00046 0.00206 0.00108 0.00313 2.11377 A5 2.25448 -0.00014 -0.00341 0.00081 -0.00262 2.25186 A6 1.77503 0.00066 -0.00328 0.00394 0.00066 1.77569 A7 1.77839 0.00047 -0.00239 0.00283 0.00044 1.77883 A8 1.95435 0.00005 0.00008 0.00003 0.00011 1.95446 A9 2.02357 -0.00071 0.00354 -0.00432 -0.00078 2.02279 A10 2.11347 0.00034 -0.00195 0.00224 0.00028 2.11376 A11 2.14612 0.00036 -0.00157 0.00206 0.00049 2.14661 A12 1.93283 -0.00011 0.00046 -0.00049 -0.00004 1.93279 A13 2.14104 -0.00012 0.00081 -0.00091 -0.00011 2.14093 A14 2.20919 0.00022 -0.00124 0.00140 0.00015 2.20934 A15 1.96083 0.00001 0.00256 -0.00113 0.00142 1.96225 A16 1.89440 -0.00003 -0.00306 0.00021 -0.00285 1.89154 A17 1.86603 0.00017 0.00106 0.00125 0.00231 1.86834 A18 1.93439 -0.00008 0.00050 -0.00059 -0.00009 1.93430 A19 1.91235 -0.00003 -0.00249 0.00141 -0.00109 1.91126 A20 1.89349 -0.00003 0.00144 -0.00110 0.00034 1.89384 A21 1.91169 0.00044 -0.00223 0.00217 -0.00007 1.91162 A22 1.92848 -0.00005 -0.00064 0.00190 0.00124 1.92972 A23 1.86641 -0.00028 0.00100 -0.00147 -0.00046 1.86595 A24 1.90772 -0.00009 -0.00174 0.00105 -0.00070 1.90702 A25 1.91849 -0.00049 0.00320 -0.00265 0.00055 1.91904 A26 1.93074 0.00048 0.00049 -0.00104 -0.00054 1.93019 A27 1.93951 -0.00033 0.00125 -0.00075 0.00047 1.93999 A28 1.92904 0.00055 -0.00365 0.00512 0.00147 1.93051 A29 1.88121 -0.00000 0.00034 -0.00139 -0.00105 1.88016 A30 1.92047 0.00000 -0.00200 0.00146 -0.00055 1.91991 A31 1.90450 0.00007 0.00197 -0.00223 -0.00026 1.90424 A32 1.88780 -0.00029 0.00230 -0.00242 -0.00012 1.88768 A33 1.92502 -0.00006 0.00021 -0.00021 0.00000 1.92503 A34 1.93309 -0.00006 0.00033 -0.00052 -0.00019 1.93290 A35 1.93182 0.00008 0.00001 0.00027 0.00028 1.93210 A36 1.89356 0.00005 -0.00050 0.00030 -0.00020 1.89335 A37 1.89104 0.00001 -0.00039 0.00040 0.00000 1.89104 A38 1.88810 -0.00002 0.00032 -0.00021 0.00011 1.88821 A39 1.98767 -0.00041 0.00108 -0.00128 -0.00020 1.98747 A40 2.13730 -0.00018 0.00293 -0.00132 0.00159 2.13889 A41 2.15815 0.00059 -0.00392 0.00255 -0.00140 2.15675 A42 1.93318 -0.00027 0.00092 -0.00116 -0.00025 1.93294 A43 2.10147 0.00013 -0.00092 0.00063 -0.00029 2.10119 A44 2.24841 0.00014 0.00005 0.00047 0.00052 2.24894 A45 1.99034 0.00024 -0.00126 0.00113 -0.00013 1.99022 A46 2.08950 -0.00009 0.00023 -0.00012 0.00012 2.08961 A47 2.20331 -0.00016 0.00102 -0.00102 0.00001 2.20332 A48 2.11573 -0.00014 0.00081 -0.00088 -0.00007 2.11566 A49 2.09755 -0.00006 0.00005 -0.00001 0.00004 2.09758 A50 2.06991 0.00019 -0.00086 0.00089 0.00003 2.06994 A51 2.11165 -0.00008 0.00047 -0.00047 0.00000 2.11165 A52 2.09651 0.00011 -0.00038 0.00062 0.00024 2.09676 A53 2.07497 -0.00004 -0.00009 -0.00015 -0.00024 2.07473 A54 2.09275 -0.00017 0.00072 -0.00075 -0.00003 2.09272 A55 2.10040 -0.00003 0.00042 -0.00053 -0.00011 2.10029 A56 2.09002 0.00019 -0.00114 0.00128 0.00014 2.09016 A57 2.09712 -0.00039 0.00075 -0.00092 -0.00017 2.09695 A58 2.09807 0.00009 0.00076 -0.00063 0.00013 2.09820 A59 2.08799 0.00030 -0.00151 0.00154 0.00004 2.08803 A60 2.09316 -0.00017 0.00104 -0.00104 -0.00000 2.09315 A61 2.09001 0.00018 -0.00113 0.00125 0.00012 2.09013 A62 2.10002 -0.00002 0.00009 -0.00021 -0.00012 2.09990 A63 2.11091 -0.00009 0.00014 -0.00018 -0.00004 2.11087 A64 2.08047 0.00013 -0.00062 0.00088 0.00026 2.08072 A65 2.09179 -0.00004 0.00048 -0.00070 -0.00022 2.09157 A66 2.10447 -0.00005 -0.00075 0.00074 -0.00002 2.10445 A67 2.13597 0.00011 0.00030 -0.00031 -0.00002 2.13596 A68 2.04233 -0.00006 0.00044 -0.00040 0.00004 2.04236 A69 2.09263 0.00004 -0.00043 0.00024 -0.00019 2.09244 A70 2.08980 -0.00005 0.00031 -0.00018 0.00013 2.08992 A71 2.10075 0.00001 0.00013 -0.00006 0.00007 2.10082 A72 2.06899 0.00004 -0.00025 0.00005 -0.00021 2.06879 A73 2.07481 0.00007 -0.00038 0.00027 -0.00010 2.07471 A74 2.13938 -0.00011 0.00063 -0.00032 0.00031 2.13969 A75 2.06143 0.00006 -0.00043 0.00020 -0.00022 2.06121 A76 2.10178 -0.00004 0.00041 -0.00007 0.00033 2.10211 A77 2.11997 -0.00001 0.00002 -0.00013 -0.00011 2.11986 A78 2.08144 -0.00002 0.00020 -0.00018 0.00002 2.08145 A79 2.11961 -0.00000 -0.00003 -0.00008 -0.00011 2.11950 A80 2.08213 0.00003 -0.00017 0.00026 0.00009 2.08222 A81 2.08025 -0.00005 0.00023 -0.00051 -0.00027 2.07997 A82 2.05370 -0.00006 0.00016 0.00004 0.00019 2.05390 A83 2.14916 0.00010 -0.00041 0.00046 0.00005 2.14921 A84 3.12943 0.00109 0.00255 0.01272 0.01526 3.14469 A85 3.14541 -0.00024 -0.00451 0.00282 -0.00169 3.14372 D1 0.00055 0.00000 -0.00425 0.00582 0.00157 0.00212 D2 3.13044 0.00000 -0.00052 0.00077 0.00026 3.13070 D3 0.00353 0.00002 0.00387 -0.00515 -0.00129 0.00224 D4 -3.12305 0.00002 0.00050 -0.00115 -0.00066 -3.12370 D5 1.24238 0.00022 0.01846 -0.00383 0.01463 1.25701 D6 -0.86019 0.00009 0.02248 -0.00773 0.01475 -0.84543 D7 -2.96255 -0.00029 0.02164 -0.00665 0.01499 -2.94756 D8 0.00806 -0.00003 0.00062 -0.00202 -0.00141 0.00666 D9 3.07191 -0.00004 0.00412 -0.00260 0.00157 3.07348 D10 -0.00958 0.00001 0.00010 0.00109 0.00119 -0.00839 D11 -3.13494 0.00002 -0.00004 0.00145 0.00140 -3.13354 D12 -3.06513 -0.00001 -0.00421 0.00174 -0.00244 -3.06757 D13 0.09270 0.00000 -0.00435 0.00209 -0.00223 0.09047 D14 -1.53542 0.00005 0.01836 -0.00350 0.01485 -1.52057 D15 2.60244 0.00017 0.01818 -0.00214 0.01604 2.61848 D16 0.56307 0.00013 0.01748 -0.00162 0.01587 0.57895 D17 1.51172 0.00004 0.02301 -0.00434 0.01866 1.53038 D18 -0.63360 0.00015 0.02282 -0.00298 0.01984 -0.61376 D19 -2.67297 0.00011 0.02212 -0.00245 0.01968 -2.65329 D20 -0.00435 0.00005 -0.00119 0.00244 0.00125 -0.00309 D21 3.12984 -0.00001 0.00076 -0.00045 0.00030 3.13014 D22 -0.00108 -0.00004 0.00127 -0.00184 -0.00058 -0.00166 D23 -3.13511 0.00002 -0.00072 0.00110 0.00038 -3.13473 D24 0.00632 0.00002 -0.00078 0.00039 -0.00038 0.00593 D25 3.13090 0.00000 -0.00061 -0.00001 -0.00060 3.13029 D26 -0.00450 -0.00002 0.00337 -0.00476 -0.00139 -0.00588 D27 -3.13422 -0.00001 -0.00048 0.00039 -0.00008 -3.13431 D28 0.00736 0.00004 -0.00031 0.00067 0.00036 0.00773 D29 3.13983 0.00001 -0.00010 0.00037 0.00026 3.14009 D30 1.03031 -0.00007 0.01982 0.00224 0.02205 1.05236 D31 -3.13772 0.00009 0.01650 0.00659 0.02310 -3.11462 D32 -1.01550 0.00031 0.01803 0.00429 0.02233 -0.99317 D33 -3.13022 -0.00015 0.01802 0.00129 0.01930 -3.11091 D34 -1.01506 -0.00000 0.01471 0.00564 0.02036 -0.99470 D35 1.10716 0.00022 0.01624 0.00334 0.01958 1.12674 D36 -1.04116 -0.00026 0.01853 0.00045 0.01898 -1.02218 D37 1.07400 -0.00010 0.01522 0.00481 0.02003 1.09403 D38 -3.08697 0.00012 0.01675 0.00251 0.01926 -3.06771 D39 -1.02445 0.00015 0.00291 0.00032 0.00323 -1.02122 D40 1.11303 0.00030 -0.00136 0.00523 0.00387 1.11690 D41 -3.11045 0.00026 -0.00043 0.00436 0.00393 -3.10652 D42 -3.12939 -0.00030 0.00722 -0.00424 0.00298 -3.12641 D43 -0.99191 -0.00015 0.00295 0.00067 0.00362 -0.98829 D44 1.06779 -0.00019 0.00388 -0.00020 0.00368 1.07147 D45 1.03899 0.00007 0.00406 -0.00096 0.00310 1.04209 D46 -3.10671 0.00022 -0.00021 0.00395 0.00374 -3.10297 D47 -1.04701 0.00018 0.00072 0.00308 0.00380 -1.04321 D48 -0.03068 0.00017 0.01162 0.00139 0.01301 -0.01767 D49 -3.14063 0.00030 0.01271 0.00043 0.01314 -3.12749 D50 2.04317 0.00026 0.01127 0.00169 0.01296 2.05613 D51 -1.06678 0.00039 0.01236 0.00073 0.01309 -1.05369 D52 -2.13160 0.00014 0.01151 0.00059 0.01210 -2.11950 D53 1.04164 0.00027 0.01260 -0.00037 0.01223 1.05386 D54 1.01584 0.00022 -0.00439 0.00459 0.00019 1.01604 D55 3.11235 0.00020 -0.00466 0.00448 -0.00018 3.11217 D56 -1.07670 0.00020 -0.00404 0.00405 0.00001 -1.07669 D57 -1.12659 -0.00025 0.00081 -0.00242 -0.00161 -1.12819 D58 0.96992 -0.00027 0.00054 -0.00252 -0.00198 0.96794 D59 3.06405 -0.00027 0.00116 -0.00295 -0.00179 3.06226 D60 3.08790 0.00006 -0.00200 0.00101 -0.00098 3.08692 D61 -1.09878 0.00004 -0.00226 0.00090 -0.00136 -1.10013 D62 0.99535 0.00004 -0.00164 0.00048 -0.00116 0.99419 D63 2.31104 -0.00002 -0.01034 -0.00278 -0.01313 2.29791 D64 -0.84341 -0.00003 -0.00619 -0.00836 -0.01456 -0.85797 D65 -1.82356 -0.00006 -0.01267 0.00075 -0.01192 -1.83548 D66 1.30517 -0.00007 -0.00852 -0.00483 -0.01334 1.29183 D67 0.25537 -0.00016 -0.01007 -0.00256 -0.01262 0.24275 D68 -2.89907 -0.00017 -0.00592 -0.00813 -0.01405 -2.91313 D69 -0.00685 -0.00003 -0.00289 0.00372 0.00082 -0.00603 D70 -3.13861 0.00000 -0.00310 0.00403 0.00093 -3.13769 D71 3.11812 -0.00004 0.00083 -0.00072 0.00011 3.11823 D72 -0.01365 -0.00001 0.00061 -0.00040 0.00022 -0.01343 D73 3.00605 0.00000 0.00344 -0.00133 0.00211 3.00816 D74 -0.13795 -0.00000 0.00391 -0.00194 0.00197 -0.13598 D75 -0.14588 -0.00003 0.00366 -0.00166 0.00200 -0.14388 D76 2.99331 -0.00004 0.00412 -0.00227 0.00186 2.99516 D77 3.13481 -0.00000 0.00048 -0.00047 0.00001 3.13482 D78 -0.01772 0.00000 -0.00004 0.00013 0.00009 -0.01762 D79 -0.00442 0.00000 0.00001 0.00013 0.00015 -0.00427 D80 3.12624 0.00001 -0.00050 0.00073 0.00023 3.12647 D81 -3.13576 -0.00000 -0.00022 0.00024 0.00002 -3.13574 D82 -0.00143 -0.00001 -0.00000 -0.00011 -0.00012 -0.00155 D83 0.00349 -0.00001 0.00024 -0.00036 -0.00012 0.00338 D84 3.13782 -0.00001 0.00045 -0.00071 -0.00026 3.13756 D85 0.00240 -0.00000 -0.00030 0.00018 -0.00012 0.00228 D86 3.13888 0.00001 -0.00022 0.00031 0.00010 3.13898 D87 -3.12839 -0.00001 0.00021 -0.00042 -0.00021 -3.12860 D88 0.00810 0.00000 0.00029 -0.00028 0.00001 0.00810 D89 3.14028 0.00002 0.00016 0.00006 0.00022 3.14050 D90 0.00060 0.00001 0.00034 -0.00028 0.00006 0.00066 D91 0.00377 0.00001 0.00007 -0.00007 0.00000 0.00377 D92 -3.13591 -0.00000 0.00025 -0.00041 -0.00015 -3.13607 D93 -3.14119 -0.00002 0.00009 -0.00028 -0.00019 -3.14138 D94 0.00251 -0.00001 -0.00013 0.00011 -0.00002 0.00248 D95 -0.00151 -0.00001 -0.00009 0.00006 -0.00003 -0.00154 D96 -3.14100 0.00000 -0.00031 0.00044 0.00013 -3.14087 D97 -0.00058 0.00001 -0.00020 0.00026 0.00006 -0.00051 D98 -3.13486 0.00001 -0.00041 0.00061 0.00020 -3.13466 D99 3.13890 -0.00000 0.00002 -0.00012 -0.00010 3.13880 D100 0.00462 0.00000 -0.00019 0.00022 0.00003 0.00466 D101 -3.11104 0.00001 -0.00154 -0.00029 -0.00183 -3.11287 D102 0.02507 0.00006 -0.00058 0.00021 -0.00037 0.02471 D103 0.00055 -0.00012 -0.00257 0.00061 -0.00196 -0.00140 D104 3.13667 -0.00006 -0.00161 0.00112 -0.00049 3.13618 D105 -0.01658 0.00023 0.00355 0.00075 0.00429 -0.01229 D106 3.11149 -0.00005 0.00232 -0.00047 0.00185 3.11334 D107 -3.12759 0.00036 0.00461 -0.00020 0.00442 -3.12317 D108 0.00048 0.00008 0.00339 -0.00142 0.00197 0.00246 D109 3.14010 0.00004 0.00115 -0.00052 0.00063 3.14072 D110 -0.00087 0.00007 0.00007 0.00057 0.00064 -0.00023 D111 0.00401 -0.00002 0.00017 -0.00103 -0.00085 0.00317 D112 -3.13695 0.00001 -0.00090 0.00006 -0.00084 -3.13778 D113 -3.14084 0.00006 0.00069 0.00011 0.00080 -3.14004 D114 0.00029 -0.00001 -0.00048 0.00053 0.00005 0.00034 D115 0.00012 0.00002 0.00177 -0.00099 0.00079 0.00091 D116 3.14125 -0.00004 0.00060 -0.00057 0.00004 3.14129 D117 0.00089 -0.00006 -0.00101 0.00020 -0.00081 0.00008 D118 3.13990 -0.00011 -0.00169 0.00027 -0.00142 3.13848 D119 -3.14023 0.00000 0.00017 -0.00022 -0.00005 -3.14028 D120 -0.00122 -0.00005 -0.00051 -0.00015 -0.00066 -0.00189 D121 3.12704 -0.00027 -0.00281 -0.00019 -0.00300 3.12404 D122 -0.00123 0.00001 -0.00161 0.00102 -0.00059 -0.00181 D123 -0.01202 -0.00022 -0.00215 -0.00025 -0.00240 -0.01443 D124 -3.14029 0.00006 -0.00095 0.00095 0.00001 -3.14028 Item Value Threshold Converged? Maximum Force 0.001088 0.000002 NO RMS Force 0.000209 0.000001 NO Maximum Displacement 0.161230 0.000006 NO RMS Displacement 0.029720 0.000004 NO Predicted change in Energy=-4.489073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.918312 8.079142 6.731940 2 9 0 -1.955669 10.832968 2.895089 3 9 0 2.386785 9.436782 -0.048050 4 8 0 1.138389 8.390147 4.459352 5 7 0 1.116726 11.239803 5.001324 6 7 0 2.265561 11.000316 5.686969 7 7 0 2.531070 12.748997 4.254327 8 7 0 -0.470669 7.338548 6.515452 9 7 0 3.638642 4.049730 12.045517 10 6 0 3.070803 11.934367 5.198918 11 6 0 1.299263 12.274445 4.155533 12 6 0 -0.039832 10.383859 5.157836 13 6 0 -0.009318 9.167753 4.198561 14 6 0 -1.304296 8.319289 4.401055 15 6 0 -1.308812 7.093095 3.488078 16 6 0 -1.437867 7.893274 5.833047 17 6 0 -2.159747 7.366724 8.091663 18 6 0 -0.856258 7.035317 7.804389 19 6 0 2.870994 4.561456 11.327223 20 6 0 0.097756 6.405243 8.718014 21 6 0 -0.205220 6.227345 10.077462 22 6 0 0.697085 5.623870 10.935357 23 6 0 1.937921 5.182027 10.448555 24 6 0 2.253601 5.357377 9.092730 25 6 0 1.341682 5.961957 8.243477 26 6 0 0.097538 9.644793 2.759748 27 6 0 1.205215 9.307476 1.980279 28 6 0 1.304428 9.778710 0.680269 29 6 0 0.336771 10.586054 0.102691 30 6 0 -0.771964 10.930397 0.869012 31 6 0 -0.869551 10.459854 2.168481 32 1 0 4.089471 12.032439 5.548779 33 1 0 0.514152 12.647426 3.510939 34 1 0 0.979978 7.943669 5.311473 35 1 0 -2.160564 8.953836 4.152779 36 1 0 -2.710021 7.219375 9.009707 37 1 0 -1.154527 6.573582 10.474092 38 1 0 0.453069 5.493967 11.984203 39 1 0 3.211285 5.016189 8.714461 40 1 0 1.584600 6.090924 7.194419 41 1 0 1.984290 8.681739 2.396500 42 1 0 0.449999 10.935078 -0.916949 43 1 0 -1.559478 11.561053 0.472583 44 1 0 -0.937472 10.984629 4.994898 45 1 0 -0.040674 10.032586 6.192262 46 1 0 -0.430176 6.473073 3.681812 47 1 0 -2.203080 6.488666 3.656320 48 1 0 -1.292927 7.393659 2.437381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819923 0.000000 3 F 8.715246 5.428472 0.000000 4 O 4.660279 4.241166 4.792767 0.000000 5 N 5.409837 3.747179 5.510001 2.900817 0.000000 6 N 6.041338 5.063732 5.945567 3.096860 1.359149 7 N 7.592225 5.064535 5.431577 4.580520 2.199100 8 N 2.566380 5.246258 7.459704 2.814688 4.475733 9 N 9.352214 12.690112 13.298189 9.090675 10.376794 10 C 7.285768 5.637919 5.851195 4.103983 2.083238 11 C 6.482776 3.776395 5.187017 3.899481 1.348765 12 C 4.009385 2.998692 5.821226 2.418878 1.447329 13 C 4.008158 2.874067 4.883379 1.410643 2.491142 14 C 2.845302 3.001800 5.887903 2.444407 3.840712 15 C 3.753054 3.841446 5.626234 2.935049 5.036698 16 C 1.741917 4.188260 7.183153 2.961590 4.291499 17 C 1.712253 6.249870 9.550447 5.011864 5.940220 18 C 2.547899 6.303339 8.828655 4.123524 5.424715 19 C 8.185769 11.564144 12.385480 8.051612 9.364549 20 C 3.980339 7.597878 9.553730 4.812376 6.182641 21 C 4.688555 8.709897 10.933662 6.168156 7.255305 22 C 6.063677 9.940710 11.748558 7.055897 8.180926 23 C 6.766794 10.205294 11.335040 6.841187 8.187999 24 C 6.303176 9.279591 10.010651 5.648857 7.255000 25 C 4.991470 7.950127 9.050750 4.500782 6.198211 26 C 5.227325 2.376076 3.628725 2.355029 2.933848 27 C 6.410192 3.627008 2.350946 2.644194 3.587259 28 C 7.572502 4.079844 1.348651 4.029534 4.565253 29 C 7.799174 3.621289 2.355017 4.944198 5.003231 30 C 6.863701 2.348540 3.612421 4.795087 4.553997 31 C 5.539889 1.358980 4.069817 3.682879 3.546634 32 H 8.132494 6.710031 6.400084 4.812695 3.124931 33 H 6.559411 3.125947 5.146008 4.406085 2.136761 34 H 4.151235 4.775456 5.738726 0.974960 3.313516 35 H 2.826897 2.270441 6.209555 3.360777 4.084886 36 H 2.443523 7.142524 10.627195 6.073441 6.846529 37 H 4.402426 8.730720 11.465351 6.688383 7.542108 38 H 6.755413 10.812906 12.808597 8.092027 9.067286 39 H 7.133304 9.715833 9.849012 5.812610 7.543734 40 H 4.943998 7.314692 8.018206 3.600850 5.616006 41 H 6.572265 4.516598 2.589965 2.248540 3.752528 42 H 8.832179 4.508802 2.598272 5.987918 5.963500 43 H 7.290383 2.560393 4.511826 5.764326 5.270176 44 H 3.922103 2.338573 6.235210 3.365612 2.069996 45 H 3.519659 3.896045 6.722279 2.662850 2.053114 46 H 4.251301 4.685590 5.534502 2.596178 5.182251 47 H 3.535620 4.417425 6.593983 3.927582 5.950079 48 H 4.642736 3.532361 4.887944 3.315517 5.212777 6 7 8 9 10 6 N 0.000000 7 N 2.276147 0.000000 8 N 4.645630 6.587570 0.000000 9 N 9.519828 11.730584 7.634420 0.000000 10 C 1.326295 1.359113 5.949523 10.457813 0.000000 11 C 2.214143 1.323747 5.750213 11.634881 2.083904 12 C 2.444348 3.608288 3.361942 10.054476 3.475890 13 C 3.278524 4.391126 2.987778 10.053680 4.259343 14 C 4.646005 5.861217 2.475371 10.054828 5.731218 15 C 5.733903 6.879030 3.150829 10.342588 6.748771 16 C 4.836365 6.467060 1.307237 8.895985 6.087746 17 C 6.210387 8.105417 2.310460 7.762520 7.522632 18 C 5.472699 7.531472 1.379126 6.863309 6.797865 19 C 8.581255 10.824844 6.483217 1.169227 9.589362 20 C 5.916191 8.129498 2.458749 5.399869 7.196823 21 C 6.939916 9.161230 3.740742 4.836374 8.191618 22 C 7.675407 9.938164 4.882554 3.516124 8.852324 23 C 7.525459 9.796904 5.091285 2.593229 8.627642 24 C 6.591063 8.838732 4.241350 3.513862 7.686767 25 C 5.724889 7.961902 2.857567 4.836129 6.923069 26 C 3.886694 4.218047 4.443752 11.404808 4.475713 27 C 4.210652 4.332811 5.220445 11.613547 4.554186 28 C 5.242437 4.806365 6.569225 12.939807 5.308967 29 C 5.922500 5.170043 7.233378 14.009175 5.938385 30 C 5.695978 5.067317 6.698839 13.845984 5.875620 31 C 4.743499 4.599473 5.366359 12.608304 5.184991 32 H 2.100243 2.148878 6.615281 10.302159 1.081529 33 H 3.242763 2.151953 6.179090 12.510868 3.145503 34 H 3.337186 5.158936 1.979927 8.220620 4.506649 35 H 5.111986 6.035311 3.323721 10.953372 6.111069 36 H 7.077607 8.981057 3.354133 7.718051 8.376824 37 H 7.362712 9.508147 4.089458 5.640361 8.626638 38 H 8.559215 10.802987 5.844913 3.498208 9.714493 39 H 6.772730 8.952754 4.877066 3.494655 7.761440 40 H 5.180564 7.339610 2.498337 5.649665 6.351113 41 H 4.035108 4.504784 4.979633 10.830323 4.428730 42 H 6.849252 5.862017 8.308022 15.020019 6.728374 43 H 6.491161 5.696084 7.451934 14.743582 6.626998 44 H 3.276985 3.961341 3.977926 10.897011 4.124305 45 H 2.551576 4.212878 2.747215 9.142895 3.779522 46 H 5.637693 6.963043 2.963141 9.611422 6.662146 47 H 6.666879 7.871564 3.449374 10.509650 7.736220 48 H 6.019188 6.826704 4.160505 11.305684 6.876500 11 12 13 14 15 11 C 0.000000 12 C 2.524302 0.000000 13 C 3.371315 1.549210 0.000000 14 C 4.741525 2.536540 1.561366 0.000000 15 C 5.839001 3.902247 2.549054 1.528757 0.000000 16 C 5.431445 2.934864 2.517259 1.499978 2.481092 17 C 7.179387 4.712164 4.798364 3.906376 4.689558 18 C 6.738611 4.345518 4.273942 3.664970 4.340355 19 C 10.648647 8.968535 8.962812 8.917745 9.237542 20 C 7.530431 5.340710 5.297960 4.925998 5.459285 21 C 8.596518 6.442568 6.576158 6.148642 6.737018 22 C 9.516237 7.521987 7.644771 7.346286 7.851383 23 C 9.503283 7.678689 7.664214 7.544974 7.914650 24 C 8.551754 6.782974 6.602473 6.591158 6.864082 25 C 7.520678 5.566236 5.335136 5.227085 5.560433 26 C 3.210518 2.513149 1.519595 2.532980 3.003240 27 C 3.680147 3.578493 2.532861 3.624129 3.673863 28 C 4.278572 4.714006 3.804941 4.772797 4.682451 29 C 4.494729 5.073185 4.348277 5.129060 5.135130 30 C 4.110678 4.385059 3.843754 4.424544 4.676815 31 C 3.456136 3.103297 2.555533 3.123364 3.642712 32 H 3.128092 4.463384 5.179728 6.648118 7.601649 33 H 1.082135 2.853578 3.585383 4.778266 5.845880 34 H 4.493746 2.649178 1.927605 2.487541 3.047426 35 H 4.795503 2.748201 2.162340 1.094297 2.151665 36 H 8.074100 5.655155 5.851247 4.942221 5.698044 37 H 8.856924 6.635008 6.886473 6.320736 7.007003 38 H 10.391294 8.411497 8.621295 8.280997 8.823014 39 H 8.781909 7.213266 6.928283 7.064447 7.215254 40 H 6.895808 5.021527 4.580678 4.595020 4.807613 41 H 4.058447 3.823514 2.730953 3.868385 3.815738 42 H 5.314624 6.119378 5.431653 6.180701 6.103975 43 H 4.716508 5.064258 4.691886 5.099710 5.396174 44 H 2.714985 1.092351 2.190128 2.755222 4.189563 45 H 3.312042 1.092442 2.173421 2.782184 4.190631 46 H 6.072173 4.198246 2.775870 2.165620 1.092686 47 H 6.781656 4.701779 3.504872 2.171088 1.092408 48 H 5.787362 4.232307 2.810128 2.170929 1.092957 16 17 18 19 20 16 C 0.000000 17 C 2.428933 0.000000 18 C 2.227229 1.375297 0.000000 19 C 7.736489 6.606568 5.694099 0.000000 20 C 3.591017 2.532406 1.463504 4.230647 0.000000 21 C 4.723324 3.010275 2.498706 3.714860 1.404116 22 C 5.978443 4.391540 3.769353 2.451156 2.426180 23 C 6.328484 5.207564 4.270097 1.424006 2.806642 24 C 5.539245 4.951490 3.761187 2.451046 2.426129 25 C 4.155243 3.775768 2.485123 3.716139 1.403225 26 C 3.856223 6.222079 5.759123 10.340890 6.782007 27 C 4.881564 7.241444 6.582752 10.614372 7.419332 28 C 6.134018 8.529183 7.933968 11.959578 8.800095 29 C 6.575514 8.967741 8.564298 12.988772 9.579149 30 C 5.857405 8.172662 7.954760 12.775318 9.101663 31 C 4.509918 6.805597 6.594777 11.518044 7.763500 32 H 6.911220 8.202920 7.383714 9.523166 7.592311 33 H 5.639550 7.484557 7.197743 11.490514 8.139525 34 H 2.473975 4.233226 3.226685 7.155736 3.840520 35 H 2.114329 4.246615 4.326221 9.802155 5.695323 36 H 3.487647 1.080424 2.218808 6.601754 2.937943 37 H 4.833339 2.704719 2.725707 4.580536 2.163414 38 H 6.867971 5.048355 4.643376 2.673493 3.409496 39 H 6.180192 5.895835 4.631415 2.673781 3.409332 40 H 3.773208 4.056211 2.687327 4.590660 2.151939 41 H 4.913521 7.164998 6.326506 9.875261 6.978752 42 H 7.640619 10.034890 9.642415 14.014422 10.652511 43 H 6.496304 8.717976 8.644778 13.654547 9.864884 44 H 3.241815 4.916620 4.847360 9.790807 5.992000 45 H 2.580279 3.899362 3.499679 8.048535 4.422240 46 H 2.767711 4.820458 4.182500 8.544256 5.064251 47 H 2.701225 4.521630 4.395365 9.396974 5.560714 48 H 3.435283 5.720403 5.396653 10.217089 6.508249 21 22 23 24 25 21 C 0.000000 22 C 1.383590 0.000000 23 C 2.413183 1.404235 0.000000 24 C 2.787892 2.426733 1.403090 0.000000 25 C 2.413884 2.788553 2.413744 1.385043 0.000000 26 C 8.082051 9.130601 9.078604 7.945892 6.721790 27 C 8.777295 9.696420 9.448168 8.203009 7.102026 28 C 10.158664 11.081444 10.814352 9.550843 8.471783 29 C 10.898998 11.920560 11.781515 10.575165 9.416184 30 C 10.355455 11.473824 11.495864 10.384707 9.139783 31 C 8.994857 10.134062 10.212589 9.150660 7.875672 32 H 8.523641 9.032899 8.692820 7.777304 7.187663 33 H 9.211632 10.221829 10.290278 9.344886 8.232692 34 H 5.202414 6.090121 5.910493 4.754884 3.557339 35 H 6.808744 8.078255 8.406005 7.538069 6.160428 36 H 2.897975 4.226363 5.274887 5.302026 4.310975 37 H 1.085532 2.131475 3.391211 3.873326 3.403056 38 H 2.146357 1.084664 2.158775 3.408987 3.873200 39 H 3.872618 3.409231 2.157786 1.084737 2.147491 40 H 3.396175 3.873040 3.397106 2.142251 1.084511 41 H 8.355547 9.160760 8.779847 7.480869 6.480532 42 H 11.977860 12.990271 12.825216 11.599888 10.461378 43 H 11.069605 12.239766 12.346813 11.284153 10.007667 44 H 7.000028 8.166919 8.466430 7.657750 6.401175 45 H 5.440746 6.517517 6.749726 5.961040 4.763236 46 H 6.404321 7.389572 7.284469 6.142106 4.920316 47 H 6.729844 7.883096 8.061615 7.120138 5.821062 48 H 7.804757 8.905498 8.916759 7.811400 6.534652 26 27 28 29 30 26 C 0.000000 27 C 1.395816 0.000000 28 C 2.408059 1.386337 0.000000 29 C 2.828985 2.431932 1.386277 0.000000 30 C 2.446159 2.788911 2.381893 1.391084 0.000000 31 C 1.396131 2.380766 2.721198 2.395544 1.385480 32 H 5.423567 5.336530 6.044680 6.770130 6.837271 33 H 3.123085 3.738416 4.106917 3.987089 3.403243 34 H 3.191210 3.606598 4.992063 5.875996 5.632522 35 H 2.741711 4.021602 4.974426 5.030311 4.076534 36 H 7.268220 8.312766 9.594036 9.997620 9.154161 37 H 8.397089 9.229703 10.594257 11.220065 10.553945 38 H 10.121578 10.732524 12.118694 12.927227 12.433944 39 H 8.159534 8.233387 9.532363 10.651235 10.601660 40 H 5.874321 6.138191 7.490821 8.488573 8.305701 41 H 2.149246 1.082472 2.147326 3.406215 3.871257 42 H 3.912437 3.407839 2.149033 1.083653 2.163994 43 H 3.413045 3.872374 3.379621 2.164071 1.084002 44 H 2.803980 4.061019 5.009629 5.071119 4.129561 45 H 3.457114 4.451833 5.679420 6.126309 5.447737 46 H 3.344921 3.688300 4.790130 5.505900 5.281705 47 H 4.007221 4.729828 5.655429 5.988966 5.435637 48 H 2.665505 3.179992 3.939818 4.277626 3.903806 31 32 33 34 35 31 C 0.000000 32 H 6.204139 0.000000 33 H 2.915871 4.160999 0.000000 34 H 4.430614 5.142305 5.058087 0.000000 35 H 2.805751 7.105600 4.605287 3.496572 0.000000 36 H 7.790404 9.020903 8.372304 5.274242 5.186522 37 H 9.174284 9.030910 9.389439 5.752033 6.829108 38 H 11.079610 9.868623 11.089270 7.127693 8.951702 39 H 9.441216 7.747291 9.622211 5.012903 8.072841 40 H 7.097214 6.654631 7.596157 2.709929 5.610177 41 H 3.370178 5.059233 4.373781 3.170245 4.509808 42 H 3.389237 7.500373 4.747888 6.929837 6.036762 43 H 2.136518 7.609244 3.835590 6.553561 4.550025 44 H 2.875524 5.164770 2.659745 3.608916 2.515798 45 H 4.130424 4.633744 3.786121 2.486181 3.133229 46 H 4.286915 7.404008 6.248487 2.609019 3.061085 47 H 4.445480 8.597152 6.733113 3.871488 2.515024 48 H 3.106944 7.756886 5.658633 3.705268 2.475790 36 37 38 39 40 36 H 0.000000 37 H 2.231823 0.000000 38 H 4.672237 2.455681 0.000000 39 H 6.324797 4.958033 4.304328 0.000000 40 H 4.797128 4.300236 4.957696 2.472183 0.000000 41 H 8.240726 8.918743 10.219128 7.406645 5.467366 42 H 11.060319 12.302559 14.001622 11.637096 9.515641 43 H 9.646574 11.183427 13.167280 11.555257 9.219035 44 H 5.782538 7.037472 8.996185 8.165145 5.928497 45 H 4.793492 5.615999 7.374919 6.488525 4.379787 46 H 5.843041 6.831534 8.406454 6.380462 4.067403 47 H 5.426755 6.898455 8.797624 7.554358 5.198351 48 H 6.725622 8.079629 9.889345 8.083441 5.710226 41 42 43 44 45 41 H 0.000000 42 H 4.290750 0.000000 43 H 4.954816 2.522031 0.000000 44 H 4.537805 6.072682 4.601140 0.000000 45 H 4.509221 7.183044 6.112094 1.773220 0.000000 46 H 3.515662 6.467828 6.120622 4.726065 4.373123 47 H 4.891910 6.908270 6.023248 4.858728 4.864809 48 H 3.521501 5.179862 4.615047 4.422930 4.757226 46 47 48 46 H 0.000000 47 H 1.773156 0.000000 48 H 1.772125 1.770086 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2373839 0.0709297 0.0647123 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.3719883765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.024652 0.004600 -0.002828 Rot= 1.000000 -0.000059 -0.000208 0.000646 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2913 2733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3089 1479. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28952776 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017208 0.000156645 0.000280839 2 9 0.000059742 0.000248436 0.000116927 3 9 -0.000216121 0.000078323 0.000158981 4 8 -0.000204717 -0.000284965 -0.000071696 5 7 -0.000313149 -0.000114324 0.000150880 6 7 0.000007888 0.000102002 -0.000418062 7 7 -0.000160024 -0.000163448 0.000085881 8 7 0.000198596 -0.000092079 0.000006533 9 7 0.000092685 -0.000018390 0.000249498 10 6 0.000557769 -0.000030583 0.000252887 11 6 -0.000109117 0.000379152 -0.000255619 12 6 0.000001592 0.000421143 0.000184060 13 6 0.000595334 -0.000191932 0.000249408 14 6 -0.000569275 -0.000327289 -0.000085812 15 6 0.000003393 0.000037070 -0.000078366 16 6 0.000141218 -0.000146405 -0.000022824 17 6 -0.000119116 -0.000133448 0.000164310 18 6 -0.000199395 0.000273566 -0.000138339 19 6 -0.000224460 0.000082702 -0.000582158 20 6 -0.000162041 0.000066010 0.000030610 21 6 -0.000147527 0.000008266 0.000369741 22 6 -0.000321124 0.000103906 0.000205726 23 6 0.000087635 0.000014347 0.000114882 24 6 0.000179215 -0.000000014 -0.000265133 25 6 0.000397651 -0.000199665 -0.000088851 26 6 -0.000047097 0.000141814 0.000041966 27 6 -0.000074471 0.000104095 0.000014312 28 6 0.000516572 -0.000206585 -0.000347832 29 6 -0.000345392 0.000155246 0.000220152 30 6 -0.000006331 0.000073000 -0.000119921 31 6 0.000178023 -0.000342477 -0.000256624 32 1 -0.000008010 -0.000004198 0.000018197 33 1 -0.000040211 -0.000123305 0.000176464 34 1 0.000057165 0.000270072 -0.000159887 35 1 0.000104881 -0.000290767 0.000063590 36 1 -0.000035765 -0.000073737 0.000017085 37 1 0.000086809 -0.000045285 0.000003122 38 1 -0.000092830 0.000037309 -0.000001163 39 1 0.000051412 0.000009779 -0.000090295 40 1 0.000050874 -0.000010243 -0.000004532 41 1 0.000021422 -0.000020245 0.000022590 42 1 0.000031191 -0.000008205 -0.000027903 43 1 0.000032587 -0.000015840 0.000013377 44 1 0.000080583 -0.000124263 -0.000036802 45 1 -0.000257840 0.000081486 -0.000095882 46 1 0.000013174 0.000009781 0.000021674 47 1 0.000099197 0.000114627 -0.000009096 48 1 -0.000009803 -0.000001084 -0.000076896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595334 RMS 0.000190558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561145 RMS 0.000123453 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.63D-05 DEPred=-4.49D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-02 DXNew= 7.1352D-01 2.8320D-01 Trust test= 1.03D+00 RLast= 9.44D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00380 0.00405 0.00707 0.00778 Eigenvalues --- 0.01047 0.01241 0.01338 0.01496 0.01648 Eigenvalues --- 0.01703 0.01734 0.01804 0.01883 0.02041 Eigenvalues --- 0.02049 0.02073 0.02124 0.02133 0.02155 Eigenvalues --- 0.02157 0.02173 0.02174 0.02200 0.02208 Eigenvalues --- 0.02216 0.02219 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02323 0.02429 0.02460 Eigenvalues --- 0.02507 0.02678 0.04130 0.04438 0.04907 Eigenvalues --- 0.05059 0.05400 0.05486 0.05617 0.05635 Eigenvalues --- 0.05900 0.07121 0.08135 0.09550 0.12523 Eigenvalues --- 0.15652 0.15982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16068 0.16306 0.17910 Eigenvalues --- 0.18003 0.18788 0.20868 0.21801 0.22043 Eigenvalues --- 0.22379 0.22876 0.23346 0.23511 0.23720 Eigenvalues --- 0.23864 0.24457 0.24662 0.24924 0.24983 Eigenvalues --- 0.24996 0.24999 0.25071 0.25347 0.25700 Eigenvalues --- 0.26709 0.28477 0.29559 0.29721 0.30157 Eigenvalues --- 0.30660 0.32888 0.33899 0.34429 0.34461 Eigenvalues --- 0.34515 0.34582 0.34641 0.35171 0.35333 Eigenvalues --- 0.35392 0.35435 0.35467 0.35525 0.35599 Eigenvalues --- 0.35678 0.35869 0.35935 0.36302 0.36989 Eigenvalues --- 0.38362 0.38848 0.41441 0.41972 0.42275 Eigenvalues --- 0.43122 0.43226 0.44203 0.45155 0.46383 Eigenvalues --- 0.46656 0.46670 0.46927 0.47072 0.47214 Eigenvalues --- 0.47769 0.48061 0.49145 0.50434 0.51516 Eigenvalues --- 0.52075 0.53265 0.53898 0.55392 0.58863 Eigenvalues --- 0.63067 0.66369 1.22553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.14779782D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52318 0.06827 0.71568 -0.79353 -0.21394 RFO-DIIS coefs: -0.13531 -0.16435 Iteration 1 RMS(Cart)= 0.04543070 RMS(Int)= 0.00060058 Iteration 2 RMS(Cart)= 0.00090898 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29175 0.00029 -0.00309 0.00130 -0.00179 3.28996 R2 3.23569 -0.00009 0.00132 -0.00090 0.00042 3.23611 R3 2.56810 0.00008 0.00099 -0.00044 0.00055 2.56865 R4 2.54858 -0.00028 -0.00052 0.00036 -0.00016 2.54842 R5 2.66573 -0.00015 -0.00001 0.00003 0.00002 2.66575 R6 1.84241 -0.00027 0.00048 -0.00019 0.00029 1.84270 R7 2.56842 0.00010 -0.00155 0.00111 -0.00044 2.56798 R8 2.54880 0.00007 0.00097 -0.00079 0.00019 2.54898 R9 2.73506 -0.00001 -0.00199 0.00119 -0.00080 2.73425 R10 2.50633 0.00000 0.00040 -0.00001 0.00039 2.50672 R11 2.56835 0.00014 -0.00070 0.00042 -0.00028 2.56807 R12 2.50152 0.00013 -0.00222 0.00178 -0.00044 2.50108 R13 2.47032 -0.00002 0.00019 0.00020 0.00039 2.47071 R14 2.60617 0.00004 -0.00084 0.00062 -0.00022 2.60595 R15 2.20952 0.00022 -0.00069 0.00045 -0.00024 2.20928 R16 2.04379 0.00000 -0.00026 0.00030 0.00005 2.04384 R17 2.04494 -0.00012 0.00055 -0.00047 0.00008 2.04502 R18 2.92758 0.00036 -0.00282 0.00210 -0.00073 2.92686 R19 2.06424 -0.00013 0.00142 -0.00102 0.00040 2.06465 R20 2.06442 -0.00012 0.00129 -0.00086 0.00044 2.06485 R21 2.95055 0.00056 -0.00306 0.00324 0.00018 2.95073 R22 2.87162 0.00023 -0.00093 0.00072 -0.00021 2.87141 R23 2.88893 -0.00005 0.00025 -0.00030 -0.00005 2.88888 R24 2.83455 0.00024 -0.00229 0.00210 -0.00019 2.83436 R25 2.06792 -0.00026 0.00118 -0.00096 0.00022 2.06814 R26 2.06488 0.00001 -0.00008 0.00006 -0.00002 2.06486 R27 2.06435 -0.00014 0.00077 -0.00068 0.00009 2.06444 R28 2.06539 0.00007 -0.00039 0.00035 -0.00004 2.06535 R29 2.59894 -0.00002 0.00049 -0.00035 0.00014 2.59907 R30 2.04171 0.00004 -0.00017 0.00019 0.00002 2.04172 R31 2.76562 -0.00007 0.00030 -0.00035 -0.00004 2.76558 R32 2.69098 -0.00032 0.00193 -0.00149 0.00044 2.69142 R33 2.65339 0.00024 -0.00133 0.00104 -0.00030 2.65310 R34 2.65171 0.00042 -0.00204 0.00168 -0.00036 2.65135 R35 2.61461 -0.00023 0.00073 -0.00074 -0.00001 2.61460 R36 2.05136 -0.00009 0.00068 -0.00050 0.00018 2.05154 R37 2.65362 0.00039 -0.00174 0.00145 -0.00029 2.65333 R38 2.04972 0.00002 0.00011 -0.00002 0.00010 2.04982 R39 2.65146 0.00020 -0.00112 0.00088 -0.00024 2.65121 R40 2.61735 -0.00025 0.00087 -0.00084 0.00003 2.61738 R41 2.04986 0.00007 -0.00018 0.00024 0.00006 2.04991 R42 2.04943 0.00001 0.00014 -0.00007 0.00007 2.04950 R43 2.63771 0.00008 -0.00070 0.00045 -0.00025 2.63746 R44 2.63831 -0.00007 0.00009 -0.00026 -0.00017 2.63814 R45 2.61980 0.00013 -0.00028 0.00031 0.00003 2.61983 R46 2.04558 0.00004 -0.00030 0.00016 -0.00014 2.04544 R47 2.61968 0.00018 -0.00068 0.00049 -0.00019 2.61950 R48 2.62877 -0.00018 0.00071 -0.00052 0.00019 2.62895 R49 2.04781 0.00003 -0.00017 0.00010 -0.00006 2.04774 R50 2.61818 -0.00001 -0.00035 0.00011 -0.00024 2.61793 R51 2.04847 -0.00004 0.00034 -0.00023 0.00010 2.04857 A1 1.55967 0.00013 -0.00113 0.00137 0.00024 1.55991 A2 1.85649 -0.00011 0.00458 -0.00387 0.00072 1.85721 A3 1.91465 -0.00012 0.00196 -0.00185 0.00010 1.91475 A4 2.11377 0.00009 0.00406 0.00064 0.00468 2.11846 A5 2.25186 0.00003 -0.00547 0.00106 -0.00444 2.24742 A6 1.77569 0.00031 -0.00426 0.00405 -0.00020 1.77549 A7 1.77883 0.00024 -0.00286 0.00286 0.00000 1.77883 A8 1.95446 -0.00012 0.00055 -0.00043 0.00012 1.95458 A9 2.02279 -0.00035 0.00453 -0.00446 0.00007 2.02287 A10 2.11376 0.00015 -0.00251 0.00225 -0.00027 2.11349 A11 2.14661 0.00019 -0.00201 0.00219 0.00019 2.14679 A12 1.93279 -0.00009 0.00063 -0.00060 0.00003 1.93282 A13 2.14093 -0.00013 0.00102 -0.00125 -0.00024 2.14069 A14 2.20934 0.00022 -0.00161 0.00182 0.00021 2.20954 A15 1.96225 0.00002 0.00420 -0.00106 0.00314 1.96539 A16 1.89154 -0.00002 -0.00528 0.00062 -0.00465 1.88689 A17 1.86834 0.00013 0.00235 0.00128 0.00364 1.87198 A18 1.93430 0.00004 -0.00005 0.00017 0.00013 1.93443 A19 1.91126 -0.00011 -0.00389 0.00086 -0.00304 1.90821 A20 1.89384 -0.00005 0.00274 -0.00189 0.00086 1.89469 A21 1.91162 0.00019 -0.00281 0.00210 -0.00072 1.91091 A22 1.92972 -0.00013 -0.00029 0.00103 0.00072 1.93044 A23 1.86595 -0.00009 0.00108 -0.00143 -0.00034 1.86561 A24 1.90702 -0.00004 -0.00244 0.00108 -0.00136 1.90566 A25 1.91904 -0.00010 0.00488 -0.00186 0.00303 1.92207 A26 1.93019 0.00018 -0.00032 -0.00096 -0.00127 1.92892 A27 1.93999 -0.00017 0.00156 -0.00108 0.00045 1.94044 A28 1.93051 -0.00011 -0.00438 0.00401 -0.00038 1.93013 A29 1.88016 0.00015 -0.00030 -0.00068 -0.00097 1.87919 A30 1.91991 0.00028 -0.00332 0.00240 -0.00094 1.91897 A31 1.90424 -0.00007 0.00317 -0.00250 0.00067 1.90491 A32 1.88768 -0.00009 0.00356 -0.00236 0.00121 1.88889 A33 1.92503 -0.00003 -0.00049 0.00008 -0.00041 1.92461 A34 1.93290 -0.00006 0.00104 -0.00094 0.00010 1.93300 A35 1.93210 0.00005 0.00011 0.00031 0.00041 1.93251 A36 1.89335 0.00004 -0.00055 0.00030 -0.00024 1.89311 A37 1.89104 0.00001 -0.00096 0.00063 -0.00033 1.89071 A38 1.88821 0.00000 0.00083 -0.00035 0.00047 1.88869 A39 1.98747 -0.00010 0.00133 -0.00118 0.00014 1.98761 A40 2.13889 0.00002 0.00481 -0.00133 0.00345 2.14234 A41 2.15675 0.00008 -0.00602 0.00249 -0.00355 2.15320 A42 1.93294 -0.00021 0.00120 -0.00142 -0.00022 1.93271 A43 2.10119 0.00011 -0.00106 0.00071 -0.00035 2.10083 A44 2.24894 0.00010 -0.00010 0.00068 0.00059 2.24953 A45 1.99022 0.00029 -0.00195 0.00166 -0.00029 1.98993 A46 2.08961 -0.00021 0.00036 -0.00050 -0.00014 2.08947 A47 2.20332 -0.00008 0.00160 -0.00117 0.00043 2.20374 A48 2.11566 -0.00006 0.00131 -0.00102 0.00030 2.11596 A49 2.09758 -0.00013 0.00014 -0.00028 -0.00014 2.09744 A50 2.06994 0.00019 -0.00145 0.00130 -0.00015 2.06979 A51 2.11165 -0.00012 0.00081 -0.00076 0.00005 2.11170 A52 2.09676 0.00010 -0.00083 0.00092 0.00009 2.09685 A53 2.07473 0.00002 0.00001 -0.00016 -0.00014 2.07459 A54 2.09272 -0.00013 0.00141 -0.00107 0.00034 2.09306 A55 2.10029 -0.00004 0.00095 -0.00085 0.00011 2.10040 A56 2.09016 0.00017 -0.00236 0.00192 -0.00045 2.08971 A57 2.09695 -0.00008 0.00131 -0.00086 0.00045 2.09740 A58 2.09820 -0.00021 0.00163 -0.00147 0.00016 2.09836 A59 2.08803 0.00029 -0.00294 0.00233 -0.00061 2.08742 A60 2.09315 -0.00019 0.00212 -0.00166 0.00046 2.09361 A61 2.09013 0.00017 -0.00235 0.00189 -0.00046 2.08967 A62 2.09990 0.00002 0.00023 -0.00023 0.00000 2.09991 A63 2.11087 -0.00005 0.00006 -0.00014 -0.00008 2.11079 A64 2.08072 0.00007 -0.00120 0.00112 -0.00007 2.08065 A65 2.09157 -0.00003 0.00114 -0.00098 0.00016 2.09173 A66 2.10445 0.00001 -0.00116 0.00087 -0.00029 2.10417 A67 2.13596 0.00012 0.00025 -0.00010 0.00015 2.13611 A68 2.04236 -0.00012 0.00090 -0.00072 0.00017 2.04254 A69 2.09244 0.00007 -0.00066 0.00041 -0.00025 2.09219 A70 2.08992 -0.00005 0.00003 -0.00011 -0.00008 2.08984 A71 2.10082 -0.00003 0.00064 -0.00030 0.00034 2.10115 A72 2.06879 0.00006 0.00007 -0.00003 0.00004 2.06883 A73 2.07471 0.00008 -0.00073 0.00046 -0.00026 2.07444 A74 2.13969 -0.00014 0.00066 -0.00043 0.00023 2.13992 A75 2.06121 0.00008 -0.00040 0.00026 -0.00014 2.06107 A76 2.10211 -0.00007 0.00010 -0.00005 0.00005 2.10216 A77 2.11986 -0.00000 0.00030 -0.00021 0.00009 2.11996 A78 2.08145 -0.00004 0.00021 -0.00027 -0.00006 2.08139 A79 2.11950 0.00001 0.00030 -0.00016 0.00013 2.11964 A80 2.08222 0.00002 -0.00051 0.00044 -0.00007 2.08215 A81 2.07997 -0.00005 0.00042 -0.00068 -0.00026 2.07972 A82 2.05390 -0.00010 0.00027 -0.00012 0.00015 2.05404 A83 2.14921 0.00015 -0.00070 0.00075 0.00005 2.14926 A84 3.14469 -0.00029 0.00595 -0.01242 -0.00647 3.13822 A85 3.14372 -0.00012 -0.00414 0.00180 -0.00234 3.14137 D1 0.00212 -0.00008 -0.00376 0.00249 -0.00126 0.00086 D2 3.13070 0.00001 0.00108 0.00101 0.00211 3.13281 D3 0.00224 0.00010 0.00321 -0.00171 0.00150 0.00374 D4 -3.12370 0.00005 0.00040 0.00018 0.00058 -3.12312 D5 1.25701 -0.00007 0.02341 -0.00577 0.01764 1.27465 D6 -0.84543 -0.00005 0.02845 -0.00912 0.01933 -0.82610 D7 -2.94756 -0.00014 0.02833 -0.00766 0.02067 -2.92690 D8 0.00666 0.00001 -0.00007 -0.00124 -0.00131 0.00534 D9 3.07348 -0.00002 0.00602 -0.00309 0.00303 3.07651 D10 -0.00839 -0.00001 0.00086 0.00038 0.00124 -0.00714 D11 -3.13354 0.00002 -0.00083 0.00215 0.00131 -3.13223 D12 -3.06757 0.00002 -0.00656 0.00245 -0.00405 -3.07161 D13 0.09047 0.00005 -0.00824 0.00423 -0.00398 0.08649 D14 -1.52057 0.00021 0.03279 0.00191 0.03468 -1.48589 D15 2.61848 0.00016 0.03378 0.00196 0.03573 2.65421 D16 0.57895 0.00017 0.03201 0.00318 0.03520 0.61415 D17 1.53038 0.00016 0.04075 -0.00048 0.04026 1.57064 D18 -0.61376 0.00012 0.04173 -0.00043 0.04131 -0.57245 D19 -2.65329 0.00012 0.03996 0.00080 0.04078 -2.61251 D20 -0.00309 -0.00000 -0.00078 0.00179 0.00103 -0.00207 D21 3.13014 -0.00001 0.00117 -0.00067 0.00050 3.13065 D22 -0.00166 -0.00001 0.00129 -0.00160 -0.00033 -0.00199 D23 -3.13473 0.00000 -0.00070 0.00091 0.00021 -3.13452 D24 0.00593 0.00001 -0.00125 0.00068 -0.00056 0.00537 D25 3.13029 -0.00003 0.00056 -0.00121 -0.00063 3.12966 D26 -0.00588 0.00004 0.00319 -0.00254 0.00065 -0.00523 D27 -3.13431 -0.00005 -0.00183 -0.00100 -0.00281 -3.13712 D28 0.00773 0.00004 -0.00066 0.00120 0.00054 0.00827 D29 3.14009 0.00002 0.00005 0.00034 0.00039 3.14048 D30 1.05236 0.00004 0.03570 0.00009 0.03578 1.08814 D31 -3.11462 -0.00004 0.03202 0.00335 0.03537 -3.07925 D32 -0.99317 0.00010 0.03317 0.00167 0.03484 -0.95834 D33 -3.11091 0.00005 0.03180 0.00027 0.03207 -3.07884 D34 -0.99470 -0.00003 0.02813 0.00353 0.03166 -0.96304 D35 1.12674 0.00011 0.02927 0.00185 0.03113 1.15787 D36 -1.02218 -0.00006 0.03268 -0.00141 0.03127 -0.99091 D37 1.09403 -0.00014 0.02900 0.00184 0.03086 1.12489 D38 -3.06771 -0.00000 0.03015 0.00017 0.03032 -3.03738 D39 -1.02122 0.00001 0.00623 -0.00048 0.00574 -1.01547 D40 1.11690 0.00017 -0.00004 0.00463 0.00460 1.12150 D41 -3.10652 0.00009 0.00163 0.00363 0.00527 -3.10125 D42 -3.12641 -0.00011 0.01148 -0.00442 0.00705 -3.11935 D43 -0.98829 0.00005 0.00521 0.00069 0.00591 -0.98238 D44 1.07147 -0.00003 0.00688 -0.00031 0.00658 1.07805 D45 1.04209 -0.00007 0.00719 -0.00221 0.00498 1.04707 D46 -3.10297 0.00009 0.00093 0.00291 0.00384 -3.09914 D47 -1.04321 0.00001 0.00260 0.00191 0.00451 -1.03870 D48 -0.01767 0.00001 0.01516 0.00128 0.01643 -0.00124 D49 -3.12749 0.00004 0.01584 -0.00083 0.01501 -3.11248 D50 2.05613 0.00013 0.01509 0.00195 0.01704 2.07317 D51 -1.05369 0.00016 0.01577 -0.00016 0.01561 -1.03808 D52 -2.11950 0.00012 0.01503 0.00146 0.01649 -2.10301 D53 1.05386 0.00015 0.01571 -0.00065 0.01507 1.06893 D54 1.01604 -0.00002 -0.00792 0.00563 -0.00228 1.01375 D55 3.11217 -0.00003 -0.00824 0.00545 -0.00279 3.10938 D56 -1.07669 -0.00004 -0.00646 0.00460 -0.00186 -1.07856 D57 -1.12819 0.00004 -0.00107 -0.00040 -0.00147 -1.12966 D58 0.96794 0.00003 -0.00140 -0.00057 -0.00197 0.96597 D59 3.06226 0.00002 0.00038 -0.00143 -0.00104 3.06121 D60 3.08692 0.00002 -0.00536 0.00257 -0.00278 3.08413 D61 -1.10013 0.00001 -0.00568 0.00239 -0.00329 -1.10343 D62 0.99419 0.00000 -0.00390 0.00154 -0.00236 0.99182 D63 2.29791 -0.00002 -0.02493 -0.00164 -0.02658 2.27133 D64 -0.85797 0.00008 -0.01953 -0.00331 -0.02285 -0.88082 D65 -1.83548 -0.00012 -0.02828 0.00137 -0.02690 -1.86238 D66 1.29183 -0.00002 -0.02289 -0.00029 -0.02317 1.26865 D67 0.24275 -0.00009 -0.02423 -0.00169 -0.02591 0.21684 D68 -2.91313 0.00001 -0.01883 -0.00336 -0.02218 -2.93531 D69 -0.00603 -0.00010 -0.00218 0.00070 -0.00148 -0.00751 D70 -3.13769 -0.00008 -0.00292 0.00162 -0.00131 -3.13900 D71 3.11823 -0.00005 0.00092 -0.00141 -0.00048 3.11774 D72 -0.01343 -0.00002 0.00017 -0.00048 -0.00031 -0.01374 D73 3.00816 -0.00001 0.00437 -0.00133 0.00304 3.01120 D74 -0.13598 0.00001 0.00477 -0.00143 0.00334 -0.13264 D75 -0.14388 -0.00003 0.00514 -0.00229 0.00285 -0.14103 D76 2.99516 -0.00002 0.00554 -0.00239 0.00315 2.99832 D77 3.13482 0.00001 0.00013 0.00004 0.00017 3.13499 D78 -0.01762 0.00001 -0.00105 0.00084 -0.00022 -0.01784 D79 -0.00427 -0.00000 -0.00027 0.00015 -0.00012 -0.00439 D80 3.12647 -0.00000 -0.00145 0.00094 -0.00051 3.12597 D81 -3.13574 -0.00001 0.00019 -0.00036 -0.00018 -3.13591 D82 -0.00155 -0.00000 0.00048 -0.00042 0.00006 -0.00149 D83 0.00338 -0.00000 0.00058 -0.00047 0.00011 0.00349 D84 3.13756 0.00001 0.00088 -0.00053 0.00035 3.13792 D85 0.00228 0.00000 -0.00036 0.00031 -0.00005 0.00223 D86 3.13898 0.00001 -0.00028 0.00038 0.00010 3.13908 D87 -3.12860 0.00000 0.00081 -0.00049 0.00032 -3.12827 D88 0.00810 0.00000 0.00089 -0.00041 0.00048 0.00859 D89 3.14050 0.00001 0.00056 -0.00014 0.00042 3.14091 D90 0.00066 0.00000 0.00069 -0.00045 0.00024 0.00091 D91 0.00377 0.00000 0.00047 -0.00021 0.00026 0.00403 D92 -3.13607 -0.00000 0.00060 -0.00052 0.00009 -3.13598 D93 -3.14138 -0.00001 -0.00025 -0.00017 -0.00043 3.14138 D94 0.00248 -0.00001 -0.00064 0.00017 -0.00046 0.00202 D95 -0.00154 -0.00001 -0.00038 0.00013 -0.00025 -0.00179 D96 -3.14087 -0.00000 -0.00077 0.00048 -0.00029 -3.14115 D97 -0.00051 0.00001 -0.00026 0.00033 0.00007 -0.00044 D98 -3.13466 -0.00000 -0.00054 0.00038 -0.00017 -3.13482 D99 3.13880 0.00001 0.00012 -0.00002 0.00011 3.13891 D100 0.00466 -0.00001 -0.00017 0.00003 -0.00013 0.00453 D101 -3.11287 -0.00001 -0.00335 -0.00062 -0.00398 -3.11686 D102 0.02471 0.00001 -0.00272 0.00014 -0.00258 0.02213 D103 -0.00140 -0.00003 -0.00401 0.00138 -0.00263 -0.00403 D104 3.13618 -0.00001 -0.00338 0.00215 -0.00123 3.13496 D105 -0.01229 0.00016 0.00528 0.00278 0.00806 -0.00423 D106 3.11334 -0.00002 0.00458 -0.00043 0.00414 3.11748 D107 -3.12317 0.00018 0.00597 0.00072 0.00668 -3.11649 D108 0.00246 0.00001 0.00526 -0.00250 0.00277 0.00523 D109 3.14072 0.00001 0.00187 -0.00084 0.00103 -3.14143 D110 -0.00023 0.00003 0.00021 0.00048 0.00069 0.00046 D111 0.00317 -0.00001 0.00123 -0.00162 -0.00038 0.00278 D112 -3.13778 0.00001 -0.00043 -0.00029 -0.00072 -3.13851 D113 -3.14004 0.00002 0.00094 0.00000 0.00094 -3.13910 D114 0.00034 -0.00000 -0.00077 0.00057 -0.00020 0.00014 D115 0.00091 0.00000 0.00261 -0.00133 0.00128 0.00219 D116 3.14129 -0.00002 0.00090 -0.00076 0.00014 3.14143 D117 0.00008 -0.00003 -0.00145 0.00026 -0.00119 -0.00111 D118 3.13848 -0.00006 -0.00212 0.00002 -0.00210 3.13637 D119 -3.14028 -0.00000 0.00027 -0.00032 -0.00004 -3.14032 D120 -0.00189 -0.00003 -0.00039 -0.00056 -0.00095 -0.00284 D121 3.12404 -0.00015 -0.00324 -0.00149 -0.00472 3.11931 D122 -0.00181 0.00002 -0.00255 0.00169 -0.00086 -0.00267 D123 -0.01443 -0.00012 -0.00259 -0.00124 -0.00383 -0.01826 D124 -3.14028 0.00005 -0.00190 0.00193 0.00003 -3.14025 Item Value Threshold Converged? Maximum Force 0.000561 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.247146 0.000006 NO RMS Displacement 0.045605 0.000004 NO Predicted change in Energy=-3.976659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.898280 8.121257 6.746764 2 9 0 -1.916583 10.863378 2.908549 3 9 0 2.391146 9.391167 -0.048290 4 8 0 1.155034 8.392843 4.472188 5 7 0 1.100847 11.269083 4.984073 6 7 0 2.286011 11.041668 5.608834 7 7 0 2.438191 12.838438 4.219675 8 7 0 -0.468501 7.328642 6.520139 9 7 0 3.603970 3.984858 12.045968 10 6 0 3.042860 12.011472 5.112588 11 6 0 1.216108 12.333418 4.163501 12 6 0 -0.028899 10.383619 5.166178 13 6 0 0.006669 9.168024 4.207052 14 6 0 -1.288073 8.318450 4.407116 15 6 0 -1.285510 7.086338 3.502182 16 6 0 -1.428211 7.900206 5.840667 17 6 0 -2.147623 7.397805 8.105328 18 6 0 -0.852575 7.038982 7.812521 19 6 0 2.846256 4.506022 11.324127 20 6 0 0.094006 6.393903 8.723364 21 6 0 -0.205497 6.224691 10.084528 22 6 0 0.689930 5.607137 10.939599 23 6 0 1.920235 5.141752 10.448464 24 6 0 2.232241 5.308545 9.090842 25 6 0 1.327411 5.927363 8.244241 26 6 0 0.116090 9.641096 2.767241 27 6 0 1.216661 9.286670 1.985543 28 6 0 1.316456 9.750437 0.682875 29 6 0 0.356901 10.567101 0.105119 30 6 0 -0.743606 10.930380 0.874730 31 6 0 -0.841755 10.467389 2.176730 32 1 0 4.073936 12.127085 5.417995 33 1 0 0.391701 12.703748 3.568255 34 1 0 0.988333 7.933121 5.315819 35 1 0 -2.143415 8.950879 4.149890 36 1 0 -2.696306 7.265641 9.026640 37 1 0 -1.146406 6.589170 10.485063 38 1 0 0.448707 5.483982 11.989958 39 1 0 3.181986 4.949425 8.709087 40 1 0 1.567747 6.049744 7.193762 41 1 0 1.988943 8.652633 2.401678 42 1 0 0.470420 10.909604 -0.916661 43 1 0 -1.523807 11.570676 0.479151 44 1 0 -0.942714 10.965083 5.022854 45 1 0 -0.000253 10.029938 6.199629 46 1 0 -0.405776 6.470395 3.703744 47 1 0 -2.178481 6.480109 3.671138 48 1 0 -1.265879 7.379642 2.449520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818179 0.000000 3 F 8.704220 5.428336 0.000000 4 O 4.655836 4.240677 4.791591 0.000000 5 N 5.385991 3.684736 5.524140 2.921938 0.000000 6 N 6.058099 4.998512 5.893917 3.096345 1.358917 7 N 7.557506 4.958222 5.486476 4.633959 2.199015 8 N 2.565818 5.256889 7.454921 2.821788 4.511033 9 N 9.352573 12.699723 13.303014 9.098888 10.449685 10 C 7.287074 5.547250 5.824551 4.131402 2.083044 11 C 6.429910 3.680989 5.270364 3.953119 1.348864 12 C 3.981191 2.981678 5.833717 2.417956 1.446905 13 C 3.998073 2.873888 4.882976 1.410654 2.493078 14 C 2.847034 3.019501 5.876905 2.445106 3.840059 15 C 3.768209 3.875136 5.606771 2.933278 5.038458 16 C 1.740971 4.197167 7.175671 2.964553 4.298746 17 C 1.712474 6.250607 9.542295 5.009726 5.939830 18 C 2.547954 6.309284 8.823086 4.125682 5.450663 19 C 8.186689 11.572492 12.385622 8.057088 9.433012 20 C 3.980512 7.604653 9.549992 4.816018 6.226026 21 C 4.689212 8.714350 10.929003 6.168491 7.291574 22 C 6.064315 9.945840 11.745072 7.057186 8.227683 23 C 6.767431 10.213153 11.334069 6.846239 8.250766 24 C 6.303039 9.289223 10.010834 5.657317 7.326228 25 C 4.991200 7.959733 9.049615 4.509622 6.262108 26 C 5.218519 2.376068 3.628437 2.354653 2.921375 27 C 6.400012 3.627005 2.350917 2.643129 3.596465 28 C 7.562339 4.079805 1.348567 4.028401 4.566517 29 C 7.790366 3.621565 2.354677 4.943249 4.985020 30 C 6.856718 2.348784 3.612175 4.794334 4.517015 31 C 5.533429 1.359272 4.069474 3.682396 3.506792 32 H 8.150097 6.616691 6.340134 4.833126 3.124694 33 H 6.475038 3.024955 5.296260 4.470311 2.136748 34 H 4.145933 4.777017 5.733013 0.975113 3.354304 35 H 2.828754 2.291295 6.195224 3.360810 4.073717 36 H 2.443503 7.140218 10.618586 6.070126 6.840195 37 H 4.403548 8.733017 11.459362 6.686144 7.563902 38 H 6.756377 10.816861 12.804631 8.091800 9.109067 39 H 7.133082 9.727100 9.851200 5.823827 7.625283 40 H 4.943316 7.326300 8.018130 3.614887 5.687022 41 H 6.561027 4.516353 2.590278 2.247200 3.781969 42 H 8.823327 4.509119 2.597866 5.986859 5.945194 43 H 7.284960 2.560570 4.511686 5.763607 5.222461 44 H 3.857907 2.330033 6.269636 3.364550 2.066412 45 H 3.512974 3.898481 6.720365 2.645528 2.055596 46 H 4.265899 4.713085 5.516469 2.592767 5.190044 47 H 3.559628 4.456813 6.571902 3.925882 5.950803 48 H 4.656289 3.573589 4.864064 3.313394 5.210864 6 7 8 9 10 6 N 0.000000 7 N 2.276247 0.000000 8 N 4.712152 6.640696 0.000000 9 N 9.642214 11.874165 7.635490 0.000000 10 C 1.326499 1.358967 6.019946 10.621353 0.000000 11 C 2.214113 1.323513 5.782683 11.727473 2.083611 12 C 2.446994 3.606735 3.370362 10.073401 3.476849 13 C 3.266640 4.402772 2.993239 10.062524 4.257188 14 C 4.651250 5.860927 2.473112 10.053068 5.735250 15 C 5.730478 6.889658 3.135966 10.320973 6.751677 16 C 4.870110 6.477870 1.307444 8.897109 6.117440 17 C 6.258381 8.107310 2.310208 7.762582 7.561980 18 C 5.543325 7.574389 1.379010 6.863712 6.869476 19 C 8.700179 10.957596 6.483294 1.169101 9.744416 20 C 6.008902 8.204294 2.458527 5.400282 7.300036 21 C 7.031551 9.226442 3.740688 4.834888 8.292095 22 C 7.778088 10.025244 4.882333 3.513897 8.972505 23 C 7.639687 9.914891 5.091197 2.593335 8.770685 24 C 6.707904 8.970506 4.240674 3.516611 7.836635 25 C 5.832701 8.074275 2.856819 4.838303 7.054531 26 C 3.839897 4.210072 4.446733 11.412849 4.436814 27 C 4.165546 4.370187 5.218831 11.619837 4.531883 28 C 5.183858 4.827317 6.566948 12.945829 5.264514 29 C 5.851287 5.140069 7.233352 14.016178 5.863047 30 C 5.621628 4.995315 6.702152 13.854178 5.784939 31 C 4.678895 4.533601 5.371802 12.617034 5.108198 32 H 2.100292 2.148874 6.698769 10.509365 1.081554 33 H 3.242666 2.151885 6.192361 12.578129 3.145290 34 H 3.381256 5.231229 1.984476 8.229535 4.571141 35 H 5.110747 6.009085 3.324916 10.956361 6.098481 36 H 7.124834 8.973630 3.354047 7.718378 8.413129 37 H 7.442032 9.547658 4.089865 5.637813 8.707170 38 H 8.659232 10.882250 5.844909 3.493736 9.830360 39 H 6.894183 9.107391 4.876292 3.499034 7.926328 40 H 5.286512 7.462521 2.497130 5.652775 6.484554 41 H 4.010186 4.585618 4.975309 10.835533 4.443149 42 H 6.774652 5.828763 8.307277 15.026677 6.647060 43 H 6.411569 5.594298 7.456679 14.752288 6.520544 44 H 3.282362 3.947793 3.961115 10.895871 4.121623 45 H 2.568976 4.213537 2.760250 9.149486 3.790603 46 H 5.636633 6.993304 2.944929 9.583771 6.676936 47 H 6.670396 7.876731 3.429409 10.478588 7.741845 48 H 6.000635 6.830230 4.148295 11.284139 6.863746 11 12 13 14 15 11 C 0.000000 12 C 2.521333 0.000000 13 C 3.388858 1.548825 0.000000 14 C 4.738169 2.535078 1.561460 0.000000 15 C 5.850409 3.901284 2.549506 1.528728 0.000000 16 C 5.427585 2.929223 2.516931 1.499879 2.480173 17 C 7.156324 4.694964 4.792829 3.906813 4.693529 18 C 6.754691 4.343751 4.274404 3.663807 4.332286 19 C 10.733129 8.985155 8.969408 8.914725 9.214790 20 C 7.571612 5.346636 5.300986 4.923822 5.444564 21 C 8.625315 6.443449 6.576697 6.147260 6.725782 22 C 9.562177 7.527542 7.646826 7.344185 7.836171 23 C 9.576879 7.692778 7.669930 7.542051 7.893608 24 C 8.640605 6.802362 6.610610 6.587066 6.838732 25 C 7.596207 5.583213 5.342765 5.223178 5.536941 26 C 3.226171 2.515405 1.519482 2.531849 3.005231 27 C 3.745153 3.587639 2.532441 3.615959 3.660944 28 C 4.335506 4.723442 3.804546 4.764885 4.670775 29 C 4.508722 5.079057 4.348095 5.125383 5.133542 30 C 4.077377 4.384778 3.843590 4.426780 4.687624 31 C 3.415278 3.099121 2.555461 3.129179 3.658585 32 H 3.127860 4.465013 5.173499 6.654226 7.602837 33 H 1.082178 2.848379 3.613538 4.770343 5.862824 34 H 4.554375 2.657460 1.928215 2.481178 3.029304 35 H 4.767405 2.748957 2.161777 1.094414 2.152217 36 H 8.039868 5.633828 5.844105 4.942826 5.704572 37 H 8.862280 6.628515 6.884293 6.320753 7.001940 38 H 10.428667 8.414186 8.622134 8.279499 8.810074 39 H 8.891027 7.238263 6.938842 7.059654 7.185874 40 H 6.985033 5.044090 4.591413 4.590004 4.779474 41 H 4.153247 3.835421 2.730277 3.856461 3.792945 42 H 5.328353 6.125921 5.431446 6.176486 6.101379 43 H 4.654390 5.060838 4.691731 5.105043 5.413390 44 H 2.696543 1.092565 2.190042 2.739174 4.180265 45 H 3.306262 1.092672 2.171016 2.792987 4.194388 46 H 6.100567 4.194529 2.775001 2.165291 1.092678 47 H 6.784311 4.700344 3.505277 2.171171 1.092455 48 H 5.799818 4.234882 2.811869 2.171182 1.092936 16 17 18 19 20 16 C 0.000000 17 C 2.428714 0.000000 18 C 2.227391 1.375369 0.000000 19 C 7.736917 6.607716 5.694612 0.000000 20 C 3.591105 2.532724 1.463481 4.231187 0.000000 21 C 4.723636 3.010860 2.498758 3.715323 1.403959 22 C 5.978611 4.392185 3.769365 2.451542 2.426072 23 C 6.328740 5.208409 4.270380 1.424238 2.806949 24 C 5.538885 4.951712 3.760931 2.451248 2.425920 25 C 4.154844 3.775892 2.484837 3.716557 1.403034 26 C 3.855064 6.217068 5.758834 10.346164 6.783816 27 C 4.876434 7.234500 6.579324 10.616936 7.417997 28 C 6.128570 8.522179 7.930229 11.961622 8.798305 29 C 6.572325 8.962166 8.562389 12.992294 9.579083 30 C 5.857574 8.168960 7.955363 12.780821 9.103971 31 C 4.512072 6.802641 6.596684 11.524504 7.767069 32 H 6.951170 8.264118 7.476165 9.719577 7.722349 33 H 5.616934 7.428744 7.186904 11.549074 8.153399 34 H 2.473102 4.231093 3.228304 7.162168 3.844526 35 H 2.115221 4.249418 4.328566 9.804247 5.697442 36 H 3.487286 1.080433 2.219190 6.604085 2.939004 37 H 4.834112 2.705450 2.726013 4.580927 2.163408 38 H 6.868387 5.049158 4.643526 2.673570 3.409458 39 H 6.179713 5.896085 4.631172 2.673529 3.409155 40 H 3.772378 4.056131 2.686896 4.591032 2.151753 41 H 4.906091 7.156633 6.321021 9.876207 6.975411 42 H 7.636934 10.029117 9.640055 14.017395 10.651917 43 H 6.498257 8.715537 8.646683 13.660904 9.868301 44 H 3.209049 4.866099 4.817119 9.786817 5.971955 45 H 2.589146 3.894999 3.503383 8.054610 4.427062 46 H 2.766980 4.823699 4.171927 8.514970 5.045020 47 H 2.699340 4.528262 4.384224 9.365535 5.540453 48 H 3.434708 5.724157 5.389680 10.194410 6.494774 21 22 23 24 25 21 C 0.000000 22 C 1.383585 0.000000 23 C 2.413285 1.404083 0.000000 24 C 2.787346 2.426063 1.402962 0.000000 25 C 2.413476 2.788168 2.413964 1.385058 0.000000 26 C 8.081951 9.131789 9.082964 7.952172 6.727306 27 C 8.774497 9.694923 9.449676 8.206227 7.104119 28 C 10.155703 11.079704 10.815324 9.553166 8.472914 29 C 10.897771 11.920491 11.784023 10.578872 9.418830 30 C 10.356324 11.475780 11.500463 10.390631 9.144889 31 C 8.996587 10.136863 10.218248 9.157952 7.882374 32 H 8.656114 9.189631 8.873495 7.960787 7.346265 33 H 9.208509 10.236579 10.337189 9.411461 8.286121 34 H 5.204282 6.093123 5.916437 4.763036 3.565627 35 H 6.812309 8.081374 8.408016 7.538301 6.160519 36 H 2.899454 4.228077 5.276830 5.303293 4.312010 37 H 1.085626 2.131460 3.391260 3.872868 3.402799 38 H 2.146461 1.084716 2.158407 3.408319 3.872867 39 H 3.872103 3.408536 2.157415 1.084767 2.147532 40 H 3.395810 3.872694 3.397319 2.142392 1.084549 41 H 8.350847 9.157433 8.779622 7.482449 6.480761 42 H 11.976286 12.989813 12.827164 11.602845 10.463235 43 H 11.071620 12.242770 12.352315 11.290856 10.013644 44 H 6.973904 8.147452 8.458421 7.656715 6.396047 45 H 5.441917 6.519573 6.755385 5.969480 4.772237 46 H 6.388653 7.369083 7.257194 6.109817 4.890291 47 H 6.714870 7.862594 8.032609 7.085212 5.788789 48 H 7.794335 8.890917 8.896211 7.786748 6.512531 26 27 28 29 30 26 C 0.000000 27 C 1.395681 0.000000 28 C 2.407782 1.386356 0.000000 29 C 2.828845 2.432012 1.386177 0.000000 30 C 2.446002 2.788967 2.381792 1.391182 0.000000 31 C 1.396041 2.380699 2.720938 2.395473 1.385351 32 H 5.373191 5.292798 5.972731 6.669074 6.729195 33 H 3.177644 3.855122 4.231151 4.069372 3.418894 34 H 3.189551 3.602078 4.987431 5.872644 5.630847 35 H 2.737423 4.010893 4.962882 5.022342 4.074870 36 H 7.261711 8.304994 9.586182 9.990758 9.148606 37 H 8.394816 9.225098 10.589721 11.217268 10.553050 38 H 10.121796 10.730261 12.116342 12.926558 12.435158 39 H 8.168049 8.238946 9.536770 10.656812 10.609394 40 H 5.882109 6.142190 7.493325 8.492439 8.312228 41 H 2.149017 1.082400 2.147485 3.406307 3.871243 42 H 3.912262 3.407870 2.148945 1.083619 2.164110 43 H 3.412902 3.872476 3.379626 2.164285 1.084056 44 H 2.821666 4.087203 5.041293 5.102108 4.153045 45 H 3.456302 4.448803 5.678593 6.128552 5.451415 46 H 3.347048 3.676400 4.780209 5.505885 5.292345 47 H 4.009231 4.716461 5.642637 5.987333 5.448274 48 H 2.669263 3.164654 3.925578 4.276626 3.919245 31 32 33 34 35 31 C 0.000000 32 H 6.117549 0.000000 33 H 2.908446 4.160881 0.000000 34 H 4.430081 5.207756 5.115548 0.000000 35 H 2.808466 7.095902 4.566087 3.493289 0.000000 36 H 7.785359 9.082518 8.300769 5.271839 5.189259 37 H 9.173974 9.143066 9.359277 5.751904 6.834187 38 H 11.081475 10.023162 11.092941 7.129770 8.955732 39 H 9.450403 7.946424 9.713051 5.022830 8.072038 40 H 7.105765 6.809434 7.668321 2.722040 5.608428 41 H 3.369984 5.051453 4.508172 3.164037 4.496841 42 H 3.389163 7.388874 4.831111 6.926145 6.028157 43 H 2.136402 7.485754 3.807308 6.552558 4.552096 44 H 2.891075 5.164606 2.630491 3.606600 2.502153 45 H 4.133184 4.648439 3.771872 2.480940 3.155780 46 H 4.300908 7.416510 6.285620 2.584936 3.061247 47 H 4.463014 8.604218 6.734249 3.852912 2.516969 48 H 3.128655 7.737163 5.687289 3.688289 2.475906 36 37 38 39 40 36 H 0.000000 37 H 2.233114 0.000000 38 H 4.674042 2.455715 0.000000 39 H 6.326137 4.957604 4.303566 0.000000 40 H 4.797916 4.300032 4.957402 2.472383 0.000000 41 H 8.231976 8.912318 10.215076 7.410837 5.469598 42 H 11.053319 12.299577 14.000667 11.641793 9.518473 43 H 9.641974 11.183744 13.169561 11.563620 9.226289 44 H 5.726365 7.001844 8.973241 8.172490 5.930919 45 H 4.785607 5.614045 7.375309 6.498895 4.391909 46 H 5.849117 6.822678 8.388355 6.343410 4.031373 47 H 5.437518 6.892506 8.780498 7.513889 5.160264 48 H 6.731837 8.075213 9.876907 8.054293 5.683828 41 42 43 44 45 41 H 0.000000 42 H 4.290828 0.000000 43 H 4.954846 2.522350 0.000000 44 H 4.562082 6.105561 4.620569 0.000000 45 H 4.503143 7.185885 6.117104 1.774127 0.000000 46 H 3.491735 6.467027 6.136845 4.714931 4.366262 47 H 4.868143 6.905433 6.044109 4.844507 4.872292 48 H 3.495234 5.177504 4.638281 4.425141 4.763318 46 47 48 46 H 0.000000 47 H 1.773032 0.000000 48 H 1.771887 1.770410 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2380227 0.0703941 0.0647227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.7405797797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.035347 0.006800 -0.002958 Rot= 0.999999 -0.000055 -0.000202 0.000984 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3596 3349. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1274 223. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28956433 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225532 0.000066991 0.000353966 2 9 -0.000015463 0.000019038 0.000065683 3 9 -0.000110786 0.000047189 0.000123147 4 8 -0.000385080 -0.000767776 0.000188531 5 7 -0.000330855 0.000300798 0.000019583 6 7 0.000074669 -0.000025965 -0.000409466 7 7 0.000018617 -0.000035516 -0.000036467 8 7 0.000341118 -0.000035033 -0.000078572 9 7 0.000397143 -0.000250086 0.000195438 10 6 0.000515892 -0.000160874 0.000386285 11 6 -0.000233614 0.000256064 -0.000395423 12 6 -0.000204220 0.000400681 0.000530511 13 6 0.000768387 -0.000047355 0.000132590 14 6 -0.000857303 -0.000459412 -0.000243081 15 6 0.000046316 0.000089712 -0.000128656 16 6 0.000581047 -0.000135472 0.000058142 17 6 -0.000126382 0.000014586 0.000155747 18 6 -0.000301246 0.000272194 -0.000250936 19 6 -0.000808838 0.000518224 -0.000380491 20 6 -0.000229316 0.000075135 -0.000004801 21 6 -0.000221421 0.000070102 0.000515820 22 6 -0.000383056 0.000056009 0.000480882 23 6 0.000321412 -0.000119628 -0.000146256 24 6 0.000313463 -0.000044960 -0.000386648 25 6 0.000538951 -0.000256185 -0.000157127 26 6 -0.000058080 0.000351298 0.000156133 27 6 -0.000136536 0.000095300 -0.000103622 28 6 0.000519272 -0.000248907 -0.000342841 29 6 -0.000491222 0.000198052 0.000295688 30 6 -0.000006132 0.000126081 -0.000210390 31 6 0.000329930 -0.000347401 -0.000256287 32 1 -0.000022498 -0.000002161 0.000012313 33 1 -0.000087116 -0.000224352 0.000280786 34 1 0.000155179 0.000480185 -0.000183558 35 1 0.000061239 -0.000212375 0.000039704 36 1 -0.000027822 -0.000067506 0.000020605 37 1 0.000137942 -0.000090603 -0.000022983 38 1 -0.000131347 0.000061905 -0.000033202 39 1 0.000031183 0.000018699 -0.000123400 40 1 0.000047257 -0.000010851 0.000007564 41 1 0.000039018 -0.000041493 -0.000025826 42 1 0.000026553 -0.000005679 -0.000049956 43 1 0.000068418 -0.000021791 0.000012627 44 1 0.000275484 -0.000242246 0.000139103 45 1 -0.000307906 0.000163443 -0.000135464 46 1 -0.000008960 -0.000027837 0.000022895 47 1 0.000124790 0.000176581 -0.000021434 48 1 -0.000022549 0.000023199 -0.000066854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857303 RMS 0.000264693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597907 RMS 0.000165193 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.66D-05 DEPred=-3.98D-05 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 7.1352D-01 4.7847D-01 Trust test= 9.19D-01 RLast= 1.59D-01 DXMaxT set to 4.78D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00387 0.00442 0.00759 0.00796 Eigenvalues --- 0.01073 0.01237 0.01360 0.01535 0.01680 Eigenvalues --- 0.01709 0.01755 0.01816 0.01926 0.02048 Eigenvalues --- 0.02058 0.02074 0.02125 0.02134 0.02155 Eigenvalues --- 0.02173 0.02174 0.02194 0.02207 0.02209 Eigenvalues --- 0.02216 0.02221 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02264 0.02342 0.02435 0.02492 Eigenvalues --- 0.02552 0.03035 0.04107 0.04436 0.05021 Eigenvalues --- 0.05138 0.05402 0.05537 0.05613 0.05639 Eigenvalues --- 0.05909 0.07139 0.07866 0.09590 0.12543 Eigenvalues --- 0.15656 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16030 0.16085 0.16348 0.17890 Eigenvalues --- 0.18138 0.18981 0.20774 0.22013 0.22230 Eigenvalues --- 0.22393 0.22990 0.23323 0.23504 0.23707 Eigenvalues --- 0.23942 0.24491 0.24845 0.24946 0.24984 Eigenvalues --- 0.24997 0.25002 0.25197 0.25493 0.25895 Eigenvalues --- 0.26857 0.28848 0.29564 0.29822 0.30537 Eigenvalues --- 0.30812 0.32742 0.33783 0.34427 0.34463 Eigenvalues --- 0.34528 0.34585 0.34667 0.35149 0.35374 Eigenvalues --- 0.35392 0.35435 0.35463 0.35524 0.35605 Eigenvalues --- 0.35677 0.35926 0.36080 0.36385 0.36688 Eigenvalues --- 0.38516 0.38615 0.41444 0.42132 0.42272 Eigenvalues --- 0.43071 0.43215 0.44494 0.45163 0.46451 Eigenvalues --- 0.46677 0.46681 0.46923 0.47155 0.47358 Eigenvalues --- 0.47882 0.48167 0.49347 0.51116 0.51470 Eigenvalues --- 0.52025 0.53377 0.54465 0.56071 0.59443 Eigenvalues --- 0.62951 0.66863 1.23573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.59072119D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93792 0.58021 0.03007 0.22300 -0.57052 RFO-DIIS coefs: -0.08700 0.01432 -0.12801 Iteration 1 RMS(Cart)= 0.02991232 RMS(Int)= 0.00033542 Iteration 2 RMS(Cart)= 0.00050337 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28996 0.00048 -0.00177 0.00117 -0.00060 3.28936 R2 3.23611 -0.00017 0.00109 -0.00082 0.00026 3.23637 R3 2.56865 0.00005 0.00099 -0.00044 0.00054 2.56919 R4 2.54842 -0.00017 -0.00099 0.00049 -0.00050 2.54792 R5 2.66575 -0.00003 -0.00059 0.00028 -0.00031 2.66544 R6 1.84270 -0.00041 -0.00001 -0.00015 -0.00016 1.84254 R7 2.56798 0.00013 -0.00085 0.00066 -0.00019 2.56779 R8 2.54898 -0.00008 0.00082 -0.00061 0.00022 2.54920 R9 2.73425 0.00004 -0.00201 0.00120 -0.00081 2.73345 R10 2.50672 -0.00006 0.00031 -0.00008 0.00022 2.50694 R11 2.56807 0.00032 -0.00059 0.00052 -0.00008 2.56800 R12 2.50108 0.00030 -0.00165 0.00133 -0.00031 2.50076 R13 2.47071 -0.00010 -0.00010 0.00022 0.00012 2.47083 R14 2.60595 0.00001 -0.00068 0.00050 -0.00019 2.60576 R15 2.20928 0.00049 -0.00059 0.00047 -0.00011 2.20917 R16 2.04384 -0.00002 -0.00008 0.00011 0.00004 2.04388 R17 2.04502 -0.00017 0.00049 -0.00050 -0.00001 2.04501 R18 2.92686 0.00058 -0.00219 0.00218 -0.00001 2.92685 R19 2.06465 -0.00038 0.00103 -0.00101 0.00002 2.06467 R20 2.06485 -0.00019 0.00110 -0.00086 0.00024 2.06509 R21 2.95073 0.00047 -0.00246 0.00294 0.00048 2.95121 R22 2.87141 0.00038 -0.00027 0.00053 0.00026 2.87166 R23 2.88888 -0.00010 0.00014 -0.00027 -0.00013 2.88875 R24 2.83436 0.00014 -0.00183 0.00176 -0.00006 2.83430 R25 2.06814 -0.00018 0.00100 -0.00085 0.00015 2.06829 R26 2.06486 0.00001 -0.00008 0.00006 -0.00002 2.06484 R27 2.06444 -0.00020 0.00056 -0.00062 -0.00006 2.06438 R28 2.06535 0.00007 -0.00025 0.00028 0.00003 2.06537 R29 2.59907 0.00002 0.00036 -0.00026 0.00009 2.59916 R30 2.04172 0.00004 -0.00008 0.00013 0.00005 2.04177 R31 2.76558 -0.00005 0.00015 -0.00021 -0.00006 2.76552 R32 2.69142 -0.00050 0.00150 -0.00141 0.00009 2.69151 R33 2.65310 0.00038 -0.00104 0.00098 -0.00006 2.65304 R34 2.65135 0.00060 -0.00150 0.00152 0.00002 2.65137 R35 2.61460 -0.00025 0.00044 -0.00058 -0.00014 2.61446 R36 2.05154 -0.00016 0.00058 -0.00051 0.00006 2.05160 R37 2.65333 0.00052 -0.00125 0.00130 0.00005 2.65338 R38 2.04982 -0.00001 0.00014 -0.00006 0.00009 2.04990 R39 2.65121 0.00034 -0.00086 0.00082 -0.00003 2.65118 R40 2.61738 -0.00028 0.00055 -0.00067 -0.00013 2.61726 R41 2.04991 0.00006 -0.00006 0.00017 0.00010 2.05002 R42 2.04950 0.00000 0.00013 -0.00007 0.00006 2.04956 R43 2.63746 0.00020 -0.00045 0.00039 -0.00006 2.63740 R44 2.63814 -0.00016 0.00003 -0.00026 -0.00023 2.63791 R45 2.61983 0.00016 -0.00007 0.00023 0.00016 2.61999 R46 2.04544 0.00004 -0.00027 0.00019 -0.00008 2.04536 R47 2.61950 0.00026 -0.00040 0.00045 0.00006 2.61955 R48 2.62895 -0.00027 0.00047 -0.00049 -0.00003 2.62893 R49 2.04774 0.00005 -0.00010 0.00010 0.00000 2.04774 R50 2.61793 0.00004 -0.00030 0.00013 -0.00017 2.61777 R51 2.04857 -0.00007 0.00027 -0.00023 0.00004 2.04861 A1 1.55991 0.00003 -0.00087 0.00103 0.00016 1.56007 A2 1.85721 -0.00011 0.00362 -0.00302 0.00060 1.85781 A3 1.91475 0.00002 0.00077 -0.00088 -0.00012 1.91463 A4 2.11846 -0.00004 0.00296 -0.00008 0.00287 2.12132 A5 2.24742 0.00001 -0.00339 0.00075 -0.00266 2.24476 A6 1.77549 0.00024 -0.00196 0.00226 0.00031 1.77580 A7 1.77883 0.00016 -0.00108 0.00152 0.00044 1.77927 A8 1.95458 -0.00026 0.00033 -0.00045 -0.00012 1.95446 A9 2.02287 -0.00029 0.00200 -0.00250 -0.00050 2.02237 A10 2.11349 0.00013 -0.00111 0.00122 0.00011 2.11360 A11 2.14679 0.00016 -0.00089 0.00127 0.00039 2.14718 A12 1.93282 -0.00013 0.00028 -0.00041 -0.00013 1.93269 A13 2.14069 -0.00026 0.00054 -0.00119 -0.00065 2.14004 A14 2.20954 0.00038 -0.00077 0.00156 0.00078 2.21033 A15 1.96539 -0.00040 0.00228 -0.00084 0.00144 1.96683 A16 1.88689 0.00006 -0.00337 0.00051 -0.00285 1.88404 A17 1.87198 0.00027 0.00197 0.00095 0.00293 1.87491 A18 1.93443 0.00020 -0.00055 0.00066 0.00011 1.93454 A19 1.90821 0.00004 -0.00227 0.00054 -0.00175 1.90646 A20 1.89469 -0.00018 0.00203 -0.00186 0.00018 1.89487 A21 1.91091 0.00010 -0.00173 0.00160 -0.00014 1.91076 A22 1.93044 -0.00023 -0.00098 0.00079 -0.00021 1.93023 A23 1.86561 0.00007 0.00139 -0.00139 -0.00000 1.86561 A24 1.90566 0.00007 -0.00197 0.00114 -0.00084 1.90482 A25 1.92207 -0.00005 0.00322 -0.00110 0.00212 1.92419 A26 1.92892 0.00004 0.00018 -0.00106 -0.00088 1.92804 A27 1.94044 -0.00016 0.00086 -0.00096 -0.00011 1.94033 A28 1.93013 -0.00043 -0.00410 0.00298 -0.00112 1.92901 A29 1.87919 0.00026 0.00015 -0.00034 -0.00019 1.87900 A30 1.91897 0.00050 -0.00225 0.00237 0.00010 1.91908 A31 1.90491 -0.00016 0.00275 -0.00227 0.00048 1.90539 A32 1.88889 -0.00003 0.00284 -0.00196 0.00089 1.88978 A33 1.92461 0.00003 -0.00077 0.00038 -0.00039 1.92422 A34 1.93300 -0.00010 0.00095 -0.00093 0.00001 1.93301 A35 1.93251 0.00001 0.00017 0.00012 0.00029 1.93280 A36 1.89311 0.00003 -0.00024 0.00020 -0.00004 1.89307 A37 1.89071 0.00001 -0.00081 0.00062 -0.00019 1.89052 A38 1.88869 0.00002 0.00070 -0.00037 0.00032 1.88901 A39 1.98761 0.00003 0.00098 -0.00088 0.00009 1.98770 A40 2.14234 -0.00003 0.00336 -0.00125 0.00209 2.14443 A41 2.15320 -0.00000 -0.00425 0.00212 -0.00215 2.15105 A42 1.93271 -0.00018 0.00072 -0.00107 -0.00036 1.93236 A43 2.10083 0.00010 -0.00051 0.00051 0.00000 2.10084 A44 2.24953 0.00008 -0.00020 0.00055 0.00036 2.24989 A45 1.98993 0.00038 -0.00115 0.00137 0.00022 1.99015 A46 2.08947 -0.00028 0.00008 -0.00048 -0.00041 2.08906 A47 2.20374 -0.00010 0.00108 -0.00089 0.00019 2.20393 A48 2.11596 -0.00009 0.00094 -0.00081 0.00013 2.11608 A49 2.09744 -0.00016 0.00005 -0.00030 -0.00025 2.09719 A50 2.06979 0.00025 -0.00099 0.00112 0.00013 2.06991 A51 2.11170 -0.00013 0.00055 -0.00063 -0.00008 2.11162 A52 2.09685 0.00011 -0.00068 0.00079 0.00011 2.09696 A53 2.07459 0.00002 0.00012 -0.00015 -0.00003 2.07455 A54 2.09306 -0.00022 0.00109 -0.00102 0.00007 2.09313 A55 2.10040 -0.00005 0.00080 -0.00077 0.00003 2.10043 A56 2.08971 0.00026 -0.00188 0.00178 -0.00010 2.08961 A57 2.09740 -0.00028 0.00095 -0.00090 0.00004 2.09745 A58 2.09836 -0.00016 0.00131 -0.00126 0.00005 2.09841 A59 2.08742 0.00044 -0.00226 0.00216 -0.00010 2.08732 A60 2.09361 -0.00028 0.00167 -0.00155 0.00012 2.09373 A61 2.08967 0.00025 -0.00187 0.00174 -0.00013 2.08954 A62 2.09991 0.00003 0.00020 -0.00019 0.00001 2.09992 A63 2.11079 -0.00006 -0.00007 -0.00008 -0.00014 2.11064 A64 2.08065 0.00008 -0.00096 0.00092 -0.00004 2.08061 A65 2.09173 -0.00002 0.00103 -0.00084 0.00019 2.09191 A66 2.10417 0.00021 -0.00058 0.00069 0.00011 2.10428 A67 2.13611 0.00002 -0.00000 0.00003 0.00002 2.13613 A68 2.04254 -0.00023 0.00059 -0.00066 -0.00008 2.04246 A69 2.09219 0.00011 -0.00036 0.00037 0.00001 2.09219 A70 2.08984 -0.00002 -0.00021 0.00004 -0.00017 2.08967 A71 2.10115 -0.00010 0.00058 -0.00041 0.00017 2.10132 A72 2.06883 0.00005 0.00031 -0.00012 0.00019 2.06902 A73 2.07444 0.00013 -0.00056 0.00048 -0.00008 2.07436 A74 2.13992 -0.00017 0.00025 -0.00036 -0.00012 2.13980 A75 2.06107 0.00009 -0.00013 0.00022 0.00008 2.06115 A76 2.10216 -0.00008 -0.00023 0.00001 -0.00022 2.10194 A77 2.11996 -0.00001 0.00036 -0.00023 0.00014 2.12010 A78 2.08139 -0.00006 0.00011 -0.00027 -0.00016 2.08123 A79 2.11964 0.00001 0.00038 -0.00018 0.00019 2.11983 A80 2.08215 0.00005 -0.00048 0.00045 -0.00003 2.08212 A81 2.07972 -0.00018 0.00032 -0.00065 -0.00032 2.07939 A82 2.05404 -0.00009 0.00013 -0.00011 0.00002 2.05407 A83 2.14926 0.00026 -0.00044 0.00071 0.00026 2.14952 A84 3.13822 0.00030 0.00435 -0.00470 -0.00034 3.13788 A85 3.14137 0.00003 -0.00228 0.00227 -0.00001 3.14136 D1 0.00086 -0.00003 -0.00216 0.00108 -0.00108 -0.00021 D2 3.13281 0.00007 0.00296 0.00038 0.00339 3.13620 D3 0.00374 0.00005 0.00147 -0.00032 0.00116 0.00490 D4 -3.12312 0.00003 0.00037 0.00040 0.00077 -3.12235 D5 1.27465 -0.00021 0.01150 -0.00575 0.00575 1.28040 D6 -0.82610 -0.00022 0.01570 -0.00868 0.00701 -0.81908 D7 -2.92690 -0.00018 0.01520 -0.00699 0.00820 -2.91870 D8 0.00534 0.00005 -0.00027 0.00002 -0.00025 0.00509 D9 3.07651 -0.00005 0.00350 -0.00272 0.00086 3.07737 D10 -0.00714 -0.00004 0.00098 -0.00066 0.00032 -0.00682 D11 -3.13223 0.00001 -0.00129 0.00168 0.00037 -3.13186 D12 -3.07161 0.00007 -0.00363 0.00239 -0.00119 -3.07280 D13 0.08649 0.00012 -0.00590 0.00473 -0.00114 0.08535 D14 -1.48589 0.00021 0.02161 0.00407 0.02566 -1.46023 D15 2.65421 0.00017 0.02316 0.00343 0.02658 2.68079 D16 0.61415 0.00021 0.02144 0.00485 0.02630 0.64045 D17 1.57064 0.00009 0.02651 0.00068 0.02717 1.59781 D18 -0.57245 0.00006 0.02806 0.00004 0.02810 -0.54435 D19 -2.61251 0.00009 0.02634 0.00146 0.02782 -2.58469 D20 -0.00207 -0.00004 -0.00054 0.00064 0.00011 -0.00195 D21 3.13065 -0.00002 0.00073 -0.00070 0.00003 3.13067 D22 -0.00199 0.00002 0.00111 -0.00103 0.00007 -0.00193 D23 -3.13452 0.00000 -0.00019 0.00034 0.00016 -3.13436 D24 0.00537 0.00001 -0.00121 0.00098 -0.00023 0.00515 D25 3.12966 -0.00004 0.00120 -0.00152 -0.00030 3.12936 D26 -0.00523 0.00001 0.00220 -0.00153 0.00067 -0.00456 D27 -3.13712 -0.00009 -0.00307 -0.00080 -0.00384 -3.14095 D28 0.00827 0.00003 -0.00105 0.00130 0.00026 0.00853 D29 3.14048 0.00004 -0.00019 0.00069 0.00051 3.14098 D30 1.08814 0.00020 0.02823 -0.00010 0.02812 1.11626 D31 -3.07925 0.00002 0.02468 0.00257 0.02725 -3.05200 D32 -0.95834 0.00008 0.02568 0.00129 0.02696 -0.93137 D33 -3.07884 0.00014 0.02510 0.00044 0.02553 -3.05331 D34 -0.96304 -0.00004 0.02155 0.00311 0.02466 -0.93838 D35 1.15787 0.00003 0.02255 0.00183 0.02438 1.18225 D36 -0.99091 0.00007 0.02582 -0.00111 0.02471 -0.96620 D37 1.12489 -0.00010 0.02227 0.00156 0.02384 1.14873 D38 -3.03738 -0.00004 0.02327 0.00028 0.02355 -3.01383 D39 -1.01547 -0.00011 0.00731 -0.00087 0.00644 -1.00903 D40 1.12150 0.00013 0.00215 0.00357 0.00572 1.12722 D41 -3.10125 0.00002 0.00336 0.00268 0.00604 -3.09521 D42 -3.11935 -0.00013 0.01136 -0.00406 0.00729 -3.11206 D43 -0.98238 0.00011 0.00619 0.00037 0.00656 -0.97582 D44 1.07805 -0.00001 0.00741 -0.00052 0.00689 1.08494 D45 1.04707 -0.00014 0.00852 -0.00276 0.00576 1.05283 D46 -3.09914 0.00010 0.00336 0.00167 0.00503 -3.09410 D47 -1.03870 -0.00002 0.00458 0.00078 0.00536 -1.03335 D48 -0.00124 -0.00009 0.00781 -0.00011 0.00769 0.00645 D49 -3.11248 -0.00013 0.00787 -0.00240 0.00546 -3.10702 D50 2.07317 0.00004 0.00829 0.00038 0.00868 2.08185 D51 -1.03808 -0.00000 0.00836 -0.00191 0.00645 -1.03162 D52 -2.10301 0.00012 0.00805 0.00039 0.00845 -2.09456 D53 1.06893 0.00008 0.00811 -0.00190 0.00622 1.07515 D54 1.01375 -0.00011 -0.00720 0.00569 -0.00151 1.01224 D55 3.10938 -0.00012 -0.00740 0.00559 -0.00181 3.10757 D56 -1.07856 -0.00016 -0.00579 0.00459 -0.00121 -1.07976 D57 -1.12966 0.00019 -0.00099 0.00091 -0.00008 -1.12974 D58 0.96597 0.00018 -0.00119 0.00082 -0.00037 0.96559 D59 3.06121 0.00014 0.00041 -0.00019 0.00023 3.06144 D60 3.08413 0.00001 -0.00478 0.00326 -0.00151 3.08262 D61 -1.10343 0.00001 -0.00497 0.00316 -0.00181 -1.10523 D62 0.99182 -0.00003 -0.00337 0.00216 -0.00121 0.99062 D63 2.27133 0.00005 -0.01804 0.00086 -0.01719 2.25414 D64 -0.88082 0.00016 -0.01236 0.00008 -0.01230 -0.89312 D65 -1.86238 -0.00010 -0.02133 0.00330 -0.01803 -1.88041 D66 1.26865 0.00001 -0.01565 0.00252 -0.01313 1.25552 D67 0.21684 -0.00001 -0.01761 0.00075 -0.01685 0.19999 D68 -2.93531 0.00010 -0.01193 -0.00003 -0.01196 -2.94727 D69 -0.00751 -0.00006 -0.00059 -0.00047 -0.00106 -0.00858 D70 -3.13900 -0.00006 -0.00150 0.00018 -0.00132 -3.14032 D71 3.11774 -0.00003 0.00063 -0.00126 -0.00063 3.11712 D72 -0.01374 -0.00004 -0.00029 -0.00061 -0.00089 -0.01463 D73 3.01120 -0.00002 0.00215 -0.00101 0.00114 3.01234 D74 -0.13264 0.00001 0.00233 -0.00063 0.00170 -0.13094 D75 -0.14103 -0.00001 0.00311 -0.00168 0.00142 -0.13960 D76 2.99832 0.00002 0.00329 -0.00130 0.00199 3.00030 D77 3.13499 0.00003 -0.00023 0.00059 0.00035 3.13534 D78 -0.01784 0.00004 -0.00123 0.00133 0.00010 -0.01774 D79 -0.00439 -0.00000 -0.00042 0.00022 -0.00020 -0.00459 D80 3.12597 0.00001 -0.00141 0.00096 -0.00046 3.12551 D81 -3.13591 -0.00004 0.00041 -0.00090 -0.00049 -3.13640 D82 -0.00149 -0.00002 0.00065 -0.00073 -0.00008 -0.00156 D83 0.00349 -0.00001 0.00059 -0.00053 0.00006 0.00355 D84 3.13792 0.00001 0.00083 -0.00036 0.00047 3.13839 D85 0.00223 0.00001 -0.00018 0.00033 0.00015 0.00238 D86 3.13908 0.00000 -0.00014 0.00027 0.00012 3.13920 D87 -3.12827 0.00000 0.00081 -0.00040 0.00040 -3.12787 D88 0.00859 -0.00000 0.00084 -0.00047 0.00037 0.00896 D89 3.14091 -0.00001 0.00056 -0.00043 0.00013 3.14105 D90 0.00091 -0.00001 0.00061 -0.00057 0.00004 0.00094 D91 0.00403 -0.00001 0.00052 -0.00036 0.00017 0.00420 D92 -3.13598 -0.00001 0.00057 -0.00050 0.00007 -3.13591 D93 3.14138 0.00000 -0.00039 0.00011 -0.00027 3.14111 D94 0.00202 0.00000 -0.00067 0.00028 -0.00039 0.00164 D95 -0.00179 0.00000 -0.00044 0.00026 -0.00018 -0.00197 D96 -3.14115 -0.00000 -0.00072 0.00043 -0.00029 -3.14144 D97 -0.00044 0.00001 -0.00017 0.00030 0.00013 -0.00031 D98 -3.13482 -0.00001 -0.00040 0.00012 -0.00028 -3.13511 D99 3.13891 0.00001 0.00011 0.00013 0.00024 3.13915 D100 0.00453 -0.00001 -0.00013 -0.00005 -0.00017 0.00435 D101 -3.11686 -0.00002 -0.00260 -0.00051 -0.00311 -3.11996 D102 0.02213 -0.00001 -0.00266 0.00014 -0.00251 0.01962 D103 -0.00403 0.00002 -0.00267 0.00168 -0.00099 -0.00502 D104 3.13496 0.00003 -0.00272 0.00233 -0.00040 3.13456 D105 -0.00423 0.00005 0.00244 0.00260 0.00504 0.00081 D106 3.11748 0.00000 0.00341 -0.00038 0.00302 3.12050 D107 -3.11649 -0.00000 0.00252 0.00036 0.00288 -3.11360 D108 0.00523 -0.00005 0.00348 -0.00262 0.00086 0.00609 D109 -3.14143 -0.00001 0.00127 -0.00089 0.00038 -3.14105 D110 0.00046 0.00001 0.00021 0.00015 0.00036 0.00082 D111 0.00278 -0.00002 0.00132 -0.00155 -0.00022 0.00257 D112 -3.13851 -0.00000 0.00026 -0.00050 -0.00024 -3.13874 D113 -3.13910 0.00000 0.00055 -0.00011 0.00044 -3.13865 D114 0.00014 0.00001 -0.00047 0.00046 -0.00001 0.00013 D115 0.00219 -0.00002 0.00162 -0.00115 0.00046 0.00265 D116 3.14143 -0.00001 0.00059 -0.00059 0.00001 3.14144 D117 -0.00111 -0.00000 -0.00087 0.00026 -0.00061 -0.00171 D118 3.13637 -0.00000 -0.00092 0.00001 -0.00091 3.13547 D119 -3.14032 -0.00001 0.00017 -0.00031 -0.00014 -3.14046 D120 -0.00284 -0.00001 0.00011 -0.00056 -0.00044 -0.00329 D121 3.11931 -0.00001 -0.00078 -0.00128 -0.00206 3.11726 D122 -0.00267 0.00004 -0.00173 0.00167 -0.00006 -0.00273 D123 -0.01826 -0.00001 -0.00073 -0.00103 -0.00176 -0.02002 D124 -3.14025 0.00004 -0.00168 0.00191 0.00024 -3.14001 Item Value Threshold Converged? Maximum Force 0.000598 0.000002 NO RMS Force 0.000165 0.000001 NO Maximum Displacement 0.185290 0.000006 NO RMS Displacement 0.029990 0.000004 NO Predicted change in Energy=-2.236028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886056 8.146889 6.753495 2 9 0 -1.892017 10.878896 2.920336 3 9 0 2.394863 9.371335 -0.048672 4 8 0 1.165275 8.387385 4.477144 5 7 0 1.092169 11.282230 4.974345 6 7 0 2.302955 11.060928 5.550020 7 7 0 2.374910 12.891089 4.198975 8 7 0 -0.468220 7.320501 6.521601 9 7 0 3.583089 3.950482 12.045992 10 6 0 3.025589 12.054523 5.049538 11 6 0 1.159954 12.367091 4.175455 12 6 0 -0.017955 10.376895 5.175066 13 6 0 0.018291 9.164351 4.212116 14 6 0 -1.277722 8.315448 4.408750 15 6 0 -1.270824 7.080507 3.507820 16 6 0 -1.422831 7.901838 5.843115 17 6 0 -2.140846 7.418011 8.112333 18 6 0 -0.851539 7.041332 7.816407 19 6 0 2.829339 4.477854 11.324608 20 6 0 0.090246 6.388223 8.726445 21 6 0 -0.206681 6.227181 10.089130 22 6 0 0.684432 5.602358 10.943305 23 6 0 1.907784 5.121328 10.449809 24 6 0 2.217167 5.280094 9.090643 25 6 0 1.316700 5.906153 8.244823 26 6 0 0.129390 9.638958 2.772794 27 6 0 1.225452 9.276442 1.988531 28 6 0 1.325085 9.738645 0.685203 29 6 0 0.369790 10.561849 0.109602 30 6 0 -0.725676 10.934002 0.882134 31 6 0 -0.823513 10.472335 2.184533 32 1 0 4.065203 12.180552 5.319944 33 1 0 0.307881 12.736558 3.619969 34 1 0 0.994804 7.920848 5.316170 35 1 0 -2.131690 8.947472 4.145702 36 1 0 -2.688335 7.296455 9.035842 37 1 0 -1.141912 6.604016 10.491619 38 1 0 0.445325 5.485461 11.994908 39 1 0 3.161693 4.909101 8.707143 40 1 0 1.554997 6.022607 7.193174 41 1 0 1.994024 8.636961 2.403087 42 1 0 0.483121 10.902786 -0.912724 43 1 0 -1.501996 11.580350 0.488708 44 1 0 -0.942693 10.945153 5.049919 45 1 0 0.033822 10.019218 6.206374 46 1 0 -0.391194 6.466248 3.714849 47 1 0 -2.163718 6.473912 3.675664 48 1 0 -1.247292 7.370157 2.454214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810934 0.000000 3 F 8.698094 5.428176 0.000000 4 O 4.653267 4.240084 4.791978 0.000000 5 N 5.368613 3.645134 5.529849 2.938142 0.000000 6 N 6.071721 4.954409 5.848805 3.097291 1.358815 7 N 7.530655 4.887792 5.516481 4.671610 2.198875 8 N 2.565661 5.259133 7.454639 2.826014 4.530354 9 N 9.352550 12.698713 13.307081 9.100516 10.486534 10 C 7.288389 5.486206 5.795607 4.151663 2.083315 11 C 6.389569 3.620025 5.323796 3.991129 1.348979 12 C 3.961107 2.974546 5.841257 2.417701 1.446477 13 C 3.991123 2.873611 4.883160 1.410492 2.493916 14 C 2.848330 3.027210 5.871234 2.445013 3.839021 15 C 3.778961 3.893428 5.597660 2.929522 5.038741 16 C 1.740652 4.198291 7.172681 2.966467 4.301980 17 C 1.712612 6.244715 9.538874 5.008465 5.935616 18 C 2.547802 6.307219 8.821990 4.126751 5.462649 19 C 8.186734 11.571358 12.388963 8.058617 9.468006 20 C 3.980428 7.603053 9.550544 4.817561 6.247672 21 C 4.689433 8.710362 10.928346 6.167912 7.307637 22 C 6.064447 9.942232 11.745395 7.056828 8.249586 23 C 6.767396 10.211809 11.336574 6.847713 8.282671 24 C 6.302670 9.290031 10.014834 5.660928 7.364453 25 C 4.990802 7.960791 9.052733 4.513851 6.296717 26 C 5.212021 2.375985 3.628314 2.354633 2.911033 27 C 6.394159 3.626946 2.350898 2.643338 3.599449 28 C 7.555896 4.079919 1.348300 4.028679 4.564388 29 C 7.782923 3.621674 2.354420 4.943330 4.970564 30 C 6.848951 2.348969 3.611937 4.794272 4.491326 31 C 5.526048 1.359559 4.069072 3.682168 3.479772 32 H 8.163669 6.552931 6.285202 4.848506 3.124956 33 H 6.409780 2.963098 5.398069 4.514995 2.136471 34 H 4.144643 4.777427 5.731109 0.975030 3.380120 35 H 2.830298 2.299861 6.185637 3.360584 4.065834 36 H 2.443653 7.132140 10.614727 6.068127 6.831865 37 H 4.404096 8.727060 11.457075 6.684118 7.570807 38 H 6.756752 10.812038 12.804239 8.090505 9.127390 39 H 7.132690 9.729624 9.857172 5.828982 7.670299 40 H 4.942554 7.329570 8.022698 3.622275 5.727220 41 H 6.556020 4.516097 2.590579 2.247403 3.797651 42 H 8.815738 4.509346 2.597439 5.986923 5.930640 43 H 7.276801 2.560658 4.511545 5.763417 5.190328 44 H 3.809083 2.332538 6.293792 3.363596 2.063975 45 H 3.511502 3.904606 6.717132 2.633116 2.057472 46 H 4.275775 4.728126 5.510511 2.587365 5.194263 47 H 3.576823 4.477524 6.560976 3.922492 5.950402 48 H 4.666120 3.597803 4.851231 3.308697 5.208498 6 7 8 9 10 6 N 0.000000 7 N 2.275959 0.000000 8 N 4.755436 6.671539 0.000000 9 N 9.715700 11.956999 7.634726 0.000000 10 C 1.326618 1.358927 6.065034 10.720851 0.000000 11 C 2.214033 1.323346 5.798571 11.775239 2.083822 12 C 2.448492 3.605514 3.370080 10.073526 3.477550 13 C 3.256790 4.409354 2.995028 10.062893 4.254199 14 C 4.654182 5.858517 2.471710 10.050268 5.736705 15 C 5.725926 6.894341 3.128041 10.308147 6.751066 16 C 4.893590 6.482180 1.307508 8.896524 6.137018 17 C 6.291554 8.103148 2.310327 7.762787 7.587490 18 C 5.589677 7.597068 1.378910 6.863575 6.915184 19 C 8.772673 11.034657 6.482547 1.169041 9.839763 20 C 6.067942 8.246511 2.458123 5.400178 7.364974 21 C 7.089915 9.261004 3.740456 4.834773 8.354817 22 C 7.842392 10.073197 4.881812 3.513805 9.046985 23 C 7.709924 9.983001 5.090440 2.593324 8.858985 24 C 6.779485 9.048787 4.239640 3.516774 7.929500 25 C 5.899692 8.141131 2.855839 4.838394 7.136708 26 C 3.802547 4.201513 4.448138 11.413982 4.405279 27 C 4.126695 4.390101 5.219478 11.622256 4.508658 28 C 5.135280 4.835972 6.567107 12.948704 5.225172 29 C 5.795201 5.115549 7.233417 14.018305 5.803819 30 C 5.565777 4.944214 6.702780 13.855206 5.717937 31 C 4.631171 4.487567 5.373123 12.617491 5.052441 32 H 2.100479 2.149075 6.753961 10.639840 1.081573 33 H 3.242399 2.152147 6.193179 12.606347 3.145596 34 H 3.409698 5.277889 1.988447 8.231253 4.613291 35 H 5.109293 5.988689 3.325516 10.956422 6.088366 36 H 7.157875 8.962793 3.354236 7.719281 8.436750 37 H 7.493368 9.565181 4.090019 5.637637 8.757416 38 H 8.721995 10.924431 5.844573 3.493470 9.901945 39 H 6.967770 9.200801 4.875215 3.499206 8.028304 40 H 5.352015 7.537475 2.495786 5.653026 6.568244 41 H 3.984249 4.633345 4.975728 10.838534 4.443823 42 H 6.715941 5.801869 8.307045 15.029060 6.583252 43 H 6.353293 5.523995 7.457265 14.752755 6.443992 44 H 3.285991 3.939196 3.940694 10.879024 4.120432 45 H 2.581651 4.214023 2.763057 9.139365 3.798869 46 H 5.633593 7.011725 2.934882 9.567233 6.684655 47 H 6.671213 7.877383 3.419178 10.462117 7.743362 48 H 5.984150 6.829731 4.141624 11.270713 6.851022 11 12 13 14 15 11 C 0.000000 12 C 2.519439 0.000000 13 C 3.400336 1.548822 0.000000 14 C 4.734185 2.534525 1.561714 0.000000 15 C 5.856825 3.900713 2.549560 1.528659 0.000000 16 C 5.421287 2.923332 2.516133 1.499844 2.480180 17 C 7.133560 4.678589 4.787825 3.907289 4.698125 18 C 6.757688 4.335611 4.272555 3.662941 4.329117 19 C 10.776701 8.984577 8.969547 8.912024 9.202571 20 C 7.589641 5.341676 5.300116 4.922197 5.437445 21 C 8.633524 6.434576 6.573954 6.146113 6.721175 22 C 9.580789 7.520779 7.644634 7.342432 7.829072 23 C 9.613940 7.691058 7.669748 7.539512 7.882458 24 C 8.689206 6.804770 6.612301 6.583900 6.824623 25 C 7.637280 5.585002 5.344571 5.220267 5.523910 26 C 3.236083 2.517374 1.519619 2.531401 3.007746 27 C 3.786693 3.593197 2.532614 3.612042 3.655375 28 C 4.372397 4.729692 3.804818 4.760766 4.666006 29 C 4.518232 5.083649 4.348239 5.122820 5.134126 30 C 4.056514 4.386400 3.843687 4.427031 4.694768 31 C 3.389397 3.098600 2.555494 3.131391 3.668198 32 H 3.128118 4.466133 5.167421 6.657038 7.600489 33 H 1.082173 2.844733 3.632515 4.762618 5.873313 34 H 4.593211 2.660405 1.928422 2.478608 3.018174 35 H 4.746535 2.751493 2.161912 1.094491 2.152566 36 H 8.008998 5.614769 5.838081 4.943497 5.710954 37 H 8.854691 6.615408 6.879938 6.320502 7.001222 38 H 10.440851 8.405415 8.619074 8.278135 8.804544 39 H 8.953478 7.244481 6.942146 7.056046 7.169042 40 H 7.036701 5.050422 4.595511 4.586331 4.763009 41 H 4.213174 3.841783 2.730246 3.851022 3.781827 42 H 5.337777 6.130973 5.431594 6.173570 6.101423 43 H 4.614872 5.060893 4.691705 5.106526 5.423750 44 H 2.684719 1.092575 2.190128 2.727397 4.173875 45 H 3.302319 1.092799 2.169816 2.802576 4.197656 46 H 6.118674 4.191026 2.773934 2.164940 1.092668 47 H 6.784257 4.699551 3.505340 2.171095 1.092423 48 H 5.807483 4.237308 2.812659 2.171338 1.092949 16 17 18 19 20 16 C 0.000000 17 C 2.428782 0.000000 18 C 2.227269 1.375417 0.000000 19 C 7.736367 6.608023 5.694537 0.000000 20 C 3.590825 2.532858 1.463448 4.231145 0.000000 21 C 4.723572 3.011112 2.498790 3.715370 1.403927 22 C 5.978302 4.392402 3.769262 2.451638 2.425924 23 C 6.328180 5.208642 4.270255 1.424288 2.806858 24 C 5.538011 4.951773 3.760663 2.451314 2.425774 25 C 4.154033 3.775962 2.484638 3.716610 1.403046 26 C 3.854068 6.212668 5.757422 10.346991 6.783418 27 C 4.874500 7.230953 6.578279 10.618909 7.418220 28 C 6.126088 8.518232 7.928887 11.963930 8.798393 29 C 6.569804 8.957160 8.560405 12.993873 9.578480 30 C 5.855884 8.163374 7.953167 12.781441 9.102914 31 C 4.511303 6.797284 6.594739 11.524673 7.766051 32 H 6.978510 8.306279 7.537789 9.844536 7.807407 33 H 5.595735 7.380009 7.168678 11.572614 8.150142 34 H 2.474468 4.231273 3.230126 7.163871 3.846705 35 H 2.115902 4.251293 4.329692 9.804386 5.698242 36 H 3.487334 1.080458 2.219444 6.605126 2.939579 37 H 4.834444 2.705820 2.726228 4.580968 2.163474 38 H 6.868293 5.049497 4.643540 2.673593 3.409386 39 H 6.178753 5.896215 4.630966 2.673492 3.409100 40 H 3.771157 4.056015 2.686565 4.591182 2.151764 41 H 4.903987 7.153913 6.320387 9.878737 6.976105 42 H 7.634114 10.023997 9.637939 14.019158 10.651254 43 H 6.496721 8.709354 8.644128 13.660990 9.866799 44 H 3.181424 4.822311 4.785560 9.768618 5.945538 45 H 2.595590 3.889491 3.499125 8.044747 4.420189 46 H 2.766714 4.827525 4.167183 8.499057 5.035272 47 H 2.699209 4.536063 4.380585 9.349931 5.531554 48 H 3.434843 5.728441 5.386823 10.181759 6.487996 21 22 23 24 25 21 C 0.000000 22 C 1.383511 0.000000 23 C 2.413289 1.404107 0.000000 24 C 2.787291 2.426002 1.402946 0.000000 25 C 2.413548 2.788163 2.413979 1.384992 0.000000 26 C 8.079723 9.130139 9.083403 7.954478 6.729534 27 C 8.773181 9.694306 9.451126 8.209403 7.106924 28 C 10.154335 11.079167 10.816962 9.556459 8.475607 29 C 10.895533 11.919088 11.784930 10.581533 9.420933 30 C 10.353371 11.473534 11.500552 10.392623 9.146571 31 C 8.993579 10.134429 10.218026 9.159665 7.884012 32 H 8.742811 9.291094 8.989027 8.077731 7.448306 33 H 9.191670 10.230828 10.353653 9.443119 8.310320 34 H 5.205114 6.093961 5.918200 4.765962 3.569260 35 H 6.813954 8.082557 8.408240 7.537550 6.159854 36 H 2.900235 4.228940 5.277763 5.304023 4.312650 37 H 1.085660 2.131401 3.391276 3.872843 3.402921 38 H 2.146451 1.084761 2.158405 3.408278 3.872907 39 H 3.872102 3.408496 2.157363 1.084822 2.147523 40 H 3.395868 3.872721 3.397416 2.142471 1.084580 41 H 8.350173 9.157464 8.781619 7.486104 6.483977 42 H 11.974051 12.988475 12.828175 11.605556 10.465270 43 H 11.068078 12.239912 12.351886 11.292417 10.014933 44 H 6.942234 8.119420 8.438067 7.642320 6.379952 45 H 5.432603 6.509259 6.745947 5.961988 4.766377 46 H 6.381430 7.358930 7.242499 6.091770 4.873528 47 H 6.709949 7.854309 8.018457 7.066778 5.771731 48 H 7.789814 8.883768 8.884890 7.772582 6.499886 26 27 28 29 30 26 C 0.000000 27 C 1.395650 0.000000 28 C 2.407833 1.386442 0.000000 29 C 2.828801 2.432036 1.386207 0.000000 30 C 2.445991 2.788999 2.381865 1.391169 0.000000 31 C 1.395920 2.380511 2.720802 2.395271 1.385262 32 H 5.332757 5.253223 5.912020 6.589684 6.648350 33 H 3.216316 3.933946 4.316832 4.129875 3.437032 34 H 3.188982 3.600558 4.985913 5.871447 5.630260 35 H 2.734138 4.003999 4.954825 5.015348 4.071124 36 H 7.256215 8.300763 9.581493 9.984623 9.141484 37 H 8.390908 9.222190 10.586678 11.213205 10.548186 38 H 10.119226 10.728827 12.114990 12.924238 12.431878 39 H 8.172080 8.243934 9.541967 10.661425 10.613285 40 H 5.886434 6.146898 7.497698 8.496260 8.315798 41 H 2.148846 1.082357 2.147629 3.406377 3.871235 42 H 3.912216 3.407833 2.148837 1.083620 2.164181 43 H 3.412840 3.872523 3.379775 2.164405 1.084077 44 H 2.835631 4.105794 5.064506 5.126038 4.173446 45 H 3.455893 4.445435 5.677094 6.130086 5.455382 46 H 3.350307 3.672997 4.778383 5.509161 5.300658 47 H 4.011363 4.710315 5.636762 5.987211 5.455656 48 H 2.672864 3.156778 3.918706 4.277740 3.929950 31 32 33 34 35 31 C 0.000000 32 H 6.053788 0.000000 33 H 2.909851 4.161312 0.000000 34 H 4.429844 5.250946 5.151701 0.000000 35 H 2.807618 7.087533 4.537077 3.492695 0.000000 36 H 7.778446 9.125381 8.240371 5.271749 5.191260 37 H 9.169130 9.217267 9.323601 5.751945 6.836820 38 H 11.078011 10.123384 11.078669 7.130118 8.957487 39 H 9.453882 8.072388 9.761796 5.026402 8.070631 40 H 7.109422 6.908719 7.707154 2.727687 5.606566 41 H 3.369700 5.035362 4.596800 3.161852 4.489391 42 H 3.389038 7.301380 4.892723 6.924803 6.020644 43 H 2.136319 7.395593 3.797008 6.552126 4.549963 44 H 2.906579 5.165089 2.611096 3.601556 2.494404 45 H 4.137093 4.659308 3.761454 2.473682 3.175602 46 H 4.310162 7.422201 6.309872 2.569257 3.061279 47 H 4.472919 8.606326 6.732951 3.842024 2.518027 48 H 3.142582 7.718478 5.707522 3.677098 2.476128 36 37 38 39 40 36 H 0.000000 37 H 2.233872 0.000000 38 H 4.674997 2.455680 0.000000 39 H 6.326953 4.957631 4.303516 0.000000 40 H 4.798331 4.300127 4.957474 2.472543 0.000000 41 H 8.228905 8.910180 10.214374 7.416300 5.474717 42 H 11.047069 12.295495 13.998422 11.646495 9.522114 43 H 9.633933 11.178184 13.165575 11.567118 9.229495 44 H 5.678719 6.963997 8.942466 8.164263 5.921440 45 H 4.778019 5.604398 7.364198 6.492358 4.388695 46 H 5.854832 6.819616 8.379802 6.322239 4.010389 47 H 5.448239 6.893349 8.774620 7.491623 5.138618 48 H 6.737942 8.074525 9.871265 8.037106 5.668021 41 42 43 44 45 41 H 0.000000 42 H 4.290850 0.000000 43 H 4.954850 2.522656 0.000000 44 H 4.577966 6.130893 4.639067 0.000000 45 H 4.496444 7.187775 6.122709 1.774352 0.000000 46 H 3.481663 6.470064 6.147837 4.706076 4.360266 47 H 4.856444 6.904635 6.055598 4.834405 4.878818 48 H 3.480451 5.177844 4.653365 4.428438 4.768383 46 47 48 46 H 0.000000 47 H 1.772974 0.000000 48 H 1.771766 1.770602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386545 0.0701091 0.0647432 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.8671580863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.016711 0.003790 -0.001769 Rot= 1.000000 -0.000014 -0.000038 0.000500 Ang= -0.06 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2990 2934. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1152. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28958543 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000333118 -0.000010187 0.000334657 2 9 -0.000018915 -0.000060209 0.000022444 3 9 0.000055354 -0.000017185 0.000034825 4 8 -0.000265751 -0.000914238 0.000188789 5 7 -0.000125326 0.000705572 0.000032068 6 7 0.000096796 -0.000226923 -0.000250469 7 7 0.000161981 0.000174725 -0.000170580 8 7 0.000353133 -0.000028618 -0.000088059 9 7 0.000489090 -0.000317851 0.000266804 10 6 0.000210245 -0.000270489 0.000297321 11 6 -0.000239361 0.000109966 -0.000380576 12 6 -0.000273312 0.000257191 0.000575935 13 6 0.000677818 0.000034018 0.000013285 14 6 -0.000994976 -0.000516767 -0.000327310 15 6 0.000082066 0.000117091 -0.000126574 16 6 0.000733574 -0.000063954 0.000083038 17 6 -0.000085243 0.000112110 0.000086927 18 6 -0.000304810 0.000208070 -0.000228590 19 6 -0.000928821 0.000616270 -0.000464037 20 6 -0.000234150 0.000072252 -0.000022560 21 6 -0.000256221 0.000107827 0.000505720 22 6 -0.000323805 0.000011044 0.000582255 23 6 0.000306919 -0.000128743 -0.000143805 24 6 0.000420167 -0.000099934 -0.000386078 25 6 0.000506960 -0.000238447 -0.000157991 26 6 -0.000077407 0.000333177 0.000230389 27 6 -0.000138998 0.000099639 -0.000136058 28 6 0.000329327 -0.000177579 -0.000191952 29 6 -0.000478296 0.000172723 0.000277303 30 6 -0.000016675 0.000147718 -0.000230516 31 6 0.000338415 -0.000257390 -0.000143412 32 1 -0.000048166 -0.000001330 -0.000000623 33 1 -0.000048174 -0.000240412 0.000286880 34 1 0.000139423 0.000550646 -0.000105613 35 1 0.000071079 -0.000195180 0.000071805 36 1 -0.000012437 -0.000051081 0.000006843 37 1 0.000147436 -0.000112778 -0.000045694 38 1 -0.000131685 0.000071267 -0.000061854 39 1 0.000000544 0.000024610 -0.000115773 40 1 0.000034897 -0.000022702 0.000027957 41 1 0.000061137 -0.000069839 -0.000044410 42 1 0.000011874 0.000002060 -0.000053468 43 1 0.000087356 -0.000024207 0.000006217 44 1 0.000294881 -0.000263268 0.000176738 45 1 -0.000312900 0.000214087 -0.000163035 46 1 -0.000039819 -0.000061501 0.000008080 47 1 0.000107173 0.000185003 -0.000032696 48 1 -0.000029278 0.000043746 -0.000044545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994976 RMS 0.000277832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622724 RMS 0.000172542 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.11D-05 DEPred=-2.24D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.0469D-01 3.3649D-01 Trust test= 9.44D-01 RLast= 1.12D-01 DXMaxT set to 4.78D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00388 0.00487 0.00736 0.00799 Eigenvalues --- 0.01044 0.01227 0.01319 0.01534 0.01682 Eigenvalues --- 0.01744 0.01799 0.01833 0.01920 0.02048 Eigenvalues --- 0.02058 0.02082 0.02125 0.02134 0.02156 Eigenvalues --- 0.02172 0.02174 0.02192 0.02205 0.02209 Eigenvalues --- 0.02217 0.02230 0.02235 0.02242 0.02248 Eigenvalues --- 0.02256 0.02277 0.02333 0.02435 0.02490 Eigenvalues --- 0.02540 0.03011 0.04079 0.04436 0.04904 Eigenvalues --- 0.05030 0.05385 0.05458 0.05621 0.05647 Eigenvalues --- 0.05906 0.07138 0.07884 0.09599 0.12599 Eigenvalues --- 0.15644 0.15985 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16039 0.16077 0.16350 0.17949 Eigenvalues --- 0.18175 0.19130 0.20658 0.22011 0.22333 Eigenvalues --- 0.22535 0.23187 0.23354 0.23517 0.23699 Eigenvalues --- 0.24032 0.24482 0.24830 0.24973 0.24996 Eigenvalues --- 0.25000 0.25022 0.25212 0.25469 0.25956 Eigenvalues --- 0.26905 0.28816 0.29575 0.29735 0.30316 Eigenvalues --- 0.31071 0.33008 0.33683 0.34420 0.34465 Eigenvalues --- 0.34525 0.34568 0.34674 0.35076 0.35376 Eigenvalues --- 0.35399 0.35422 0.35454 0.35519 0.35558 Eigenvalues --- 0.35676 0.35922 0.36000 0.36312 0.36650 Eigenvalues --- 0.38463 0.39132 0.41449 0.42207 0.42281 Eigenvalues --- 0.43016 0.43179 0.44574 0.45158 0.46391 Eigenvalues --- 0.46679 0.46687 0.46922 0.47156 0.47368 Eigenvalues --- 0.47927 0.48299 0.49285 0.50621 0.51512 Eigenvalues --- 0.51934 0.53340 0.54040 0.56566 0.58901 Eigenvalues --- 0.62747 0.64580 1.23717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.45587118D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34372 -2.00000 0.47540 0.01308 0.18738 RFO-DIIS coefs: -0.12905 -0.01119 0.17780 -0.05713 Iteration 1 RMS(Cart)= 0.01394384 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28936 0.00049 0.00137 0.00018 0.00155 3.29091 R2 3.23637 -0.00019 0.00003 -0.00022 -0.00019 3.23618 R3 2.56919 0.00001 0.00044 -0.00002 0.00041 2.56961 R4 2.54792 0.00003 -0.00107 0.00042 -0.00065 2.54727 R5 2.66544 0.00011 -0.00086 0.00036 -0.00050 2.66494 R6 1.84254 -0.00038 -0.00088 0.00010 -0.00078 1.84176 R7 2.56779 0.00004 0.00031 -0.00034 -0.00003 2.56776 R8 2.54920 -0.00011 0.00026 0.00001 0.00027 2.54947 R9 2.73345 0.00019 -0.00082 0.00065 -0.00017 2.73328 R10 2.50694 -0.00008 -0.00006 -0.00003 -0.00009 2.50685 R11 2.56800 0.00036 0.00014 0.00022 0.00037 2.56837 R12 2.50076 0.00030 -0.00008 -0.00001 -0.00009 2.50068 R13 2.47083 -0.00006 -0.00044 0.00033 -0.00011 2.47072 R14 2.60576 0.00003 -0.00016 0.00018 0.00002 2.60578 R15 2.20917 0.00062 0.00003 0.00024 0.00027 2.20944 R16 2.04388 -0.00005 0.00006 -0.00016 -0.00010 2.04378 R17 2.04501 -0.00019 -0.00008 -0.00025 -0.00033 2.04468 R18 2.92685 0.00062 0.00064 0.00085 0.00150 2.92834 R19 2.06467 -0.00041 -0.00036 -0.00029 -0.00064 2.06402 R20 2.06509 -0.00024 0.00001 -0.00034 -0.00032 2.06477 R21 2.95121 0.00048 0.00033 0.00157 0.00190 2.95311 R22 2.87166 0.00028 0.00108 -0.00069 0.00040 2.87206 R23 2.88875 -0.00011 -0.00016 -0.00015 -0.00031 2.88844 R24 2.83430 0.00010 -0.00024 0.00069 0.00045 2.83475 R25 2.06829 -0.00019 -0.00010 -0.00019 -0.00028 2.06800 R26 2.06484 0.00000 -0.00002 -0.00002 -0.00004 2.06480 R27 2.06438 -0.00020 -0.00022 -0.00011 -0.00033 2.06405 R28 2.06537 0.00005 0.00012 -0.00002 0.00010 2.06547 R29 2.59916 0.00003 0.00006 -0.00015 -0.00009 2.59907 R30 2.04177 0.00002 0.00009 -0.00007 0.00002 2.04179 R31 2.76552 0.00001 -0.00012 0.00024 0.00011 2.76563 R32 2.69151 -0.00054 -0.00030 -0.00043 -0.00073 2.69078 R33 2.65304 0.00040 0.00021 0.00025 0.00046 2.65350 R34 2.65137 0.00061 0.00045 0.00038 0.00084 2.65221 R35 2.61446 -0.00017 -0.00030 0.00007 -0.00023 2.61423 R36 2.05160 -0.00018 -0.00005 -0.00021 -0.00026 2.05134 R37 2.65338 0.00050 0.00045 0.00025 0.00069 2.65407 R38 2.04990 -0.00004 0.00007 -0.00012 -0.00005 2.04986 R39 2.65118 0.00035 0.00022 0.00019 0.00041 2.65159 R40 2.61726 -0.00022 -0.00031 0.00003 -0.00029 2.61697 R41 2.05002 0.00003 0.00016 -0.00007 0.00008 2.05010 R42 2.04956 -0.00002 0.00006 -0.00011 -0.00006 2.04950 R43 2.63740 0.00021 0.00025 0.00000 0.00025 2.63765 R44 2.63791 -0.00017 -0.00014 -0.00023 -0.00037 2.63754 R45 2.61999 0.00011 0.00032 -0.00006 0.00026 2.62025 R46 2.04536 0.00007 -0.00001 0.00017 0.00016 2.04552 R47 2.61955 0.00026 0.00036 0.00016 0.00052 2.62007 R48 2.62893 -0.00027 -0.00031 -0.00009 -0.00040 2.62853 R49 2.04774 0.00005 0.00009 0.00005 0.00013 2.04788 R50 2.61777 0.00007 -0.00004 0.00010 0.00006 2.61782 R51 2.04861 -0.00008 -0.00004 -0.00010 -0.00013 2.04848 A1 1.56007 -0.00003 -0.00014 0.00013 -0.00001 1.56007 A2 1.85781 -0.00020 0.00056 -0.00111 -0.00055 1.85726 A3 1.91463 0.00016 -0.00066 0.00075 0.00008 1.91472 A4 2.12132 -0.00021 -0.00061 -0.00072 -0.00133 2.11999 A5 2.24476 0.00004 0.00097 -0.00042 0.00055 2.24531 A6 1.77580 0.00003 0.00138 -0.00131 0.00007 1.77586 A7 1.77927 -0.00005 0.00133 -0.00120 0.00013 1.77940 A8 1.95446 -0.00028 -0.00056 0.00015 -0.00041 1.95406 A9 2.02237 -0.00005 -0.00167 0.00154 -0.00013 2.02224 A10 2.11360 0.00002 0.00089 -0.00074 0.00014 2.11375 A11 2.14718 0.00003 0.00079 -0.00080 -0.00001 2.14717 A12 1.93269 -0.00009 -0.00039 0.00023 -0.00017 1.93252 A13 2.14004 -0.00027 -0.00092 -0.00050 -0.00141 2.13862 A14 2.21033 0.00036 0.00132 0.00028 0.00160 2.21192 A15 1.96683 -0.00058 -0.00154 -0.00075 -0.00229 1.96454 A16 1.88404 0.00013 0.00091 -0.00022 0.00069 1.88473 A17 1.87491 0.00030 0.00103 0.00093 0.00196 1.87687 A18 1.93454 0.00022 -0.00038 0.00015 -0.00024 1.93431 A19 1.90646 0.00015 0.00070 0.00057 0.00129 1.90775 A20 1.89487 -0.00022 -0.00067 -0.00068 -0.00135 1.89352 A21 1.91076 0.00008 0.00070 0.00079 0.00148 1.91224 A22 1.93023 -0.00028 -0.00251 0.00128 -0.00123 1.92900 A23 1.86561 0.00014 0.00099 -0.00083 0.00015 1.86576 A24 1.90482 0.00019 -0.00011 0.00091 0.00080 1.90562 A25 1.92419 -0.00016 -0.00030 -0.00128 -0.00158 1.92261 A26 1.92804 0.00003 0.00126 -0.00090 0.00036 1.92840 A27 1.94033 -0.00013 -0.00090 0.00002 -0.00088 1.93945 A28 1.92901 -0.00048 -0.00319 0.00134 -0.00185 1.92715 A29 1.87900 0.00027 0.00170 -0.00058 0.00111 1.88011 A30 1.91908 0.00052 0.00127 0.00111 0.00238 1.92146 A31 1.90539 -0.00019 0.00058 -0.00093 -0.00035 1.90503 A32 1.88978 0.00001 0.00064 -0.00107 -0.00043 1.88936 A33 1.92422 0.00011 -0.00038 0.00070 0.00032 1.92454 A34 1.93301 -0.00011 -0.00003 -0.00029 -0.00033 1.93268 A35 1.93280 -0.00004 0.00012 -0.00042 -0.00029 1.93250 A36 1.89307 0.00001 0.00028 -0.00000 0.00028 1.89335 A37 1.89052 0.00001 -0.00002 0.00024 0.00022 1.89073 A38 1.88901 0.00003 0.00005 -0.00023 -0.00018 1.88883 A39 1.98770 0.00008 0.00019 -0.00032 -0.00013 1.98757 A40 2.14443 -0.00010 -0.00023 -0.00088 -0.00112 2.14331 A41 2.15105 0.00003 0.00009 0.00117 0.00126 2.15230 A42 1.93236 -0.00009 -0.00045 0.00017 -0.00028 1.93208 A43 2.10084 0.00006 0.00056 -0.00011 0.00045 2.10129 A44 2.24989 0.00003 -0.00011 -0.00010 -0.00021 2.24968 A45 1.99015 0.00033 0.00096 -0.00013 0.00083 1.99098 A46 2.08906 -0.00021 -0.00078 0.00035 -0.00043 2.08863 A47 2.20393 -0.00012 -0.00017 -0.00021 -0.00038 2.20355 A48 2.11608 -0.00010 -0.00006 -0.00026 -0.00032 2.11576 A49 2.09719 -0.00011 -0.00041 0.00020 -0.00020 2.09699 A50 2.06991 0.00022 0.00047 0.00006 0.00052 2.07044 A51 2.11162 -0.00011 -0.00023 -0.00001 -0.00024 2.11137 A52 2.09696 0.00009 0.00007 -0.00002 0.00005 2.09701 A53 2.07455 0.00002 0.00017 0.00003 0.00019 2.07475 A54 2.09313 -0.00023 -0.00024 -0.00030 -0.00054 2.09259 A55 2.10043 -0.00005 -0.00002 -0.00018 -0.00019 2.10024 A56 2.08961 0.00028 0.00026 0.00047 0.00074 2.09035 A57 2.09745 -0.00030 -0.00043 -0.00020 -0.00063 2.09682 A58 2.09841 -0.00016 -0.00006 -0.00036 -0.00042 2.09799 A59 2.08732 0.00046 0.00049 0.00056 0.00105 2.08837 A60 2.09373 -0.00030 -0.00025 -0.00046 -0.00071 2.09302 A61 2.08954 0.00027 0.00022 0.00041 0.00064 2.09017 A62 2.09992 0.00004 0.00003 0.00004 0.00007 2.09999 A63 2.11064 -0.00003 -0.00023 0.00015 -0.00008 2.11057 A64 2.08061 0.00006 -0.00006 0.00007 0.00001 2.08062 A65 2.09191 -0.00003 0.00029 -0.00022 0.00007 2.09198 A66 2.10428 0.00024 0.00050 0.00026 0.00076 2.10504 A67 2.13613 -0.00003 -0.00005 -0.00033 -0.00038 2.13575 A68 2.04246 -0.00022 -0.00044 0.00006 -0.00038 2.04207 A69 2.09219 0.00010 0.00043 -0.00007 0.00035 2.09255 A70 2.08967 0.00002 -0.00035 0.00022 -0.00013 2.08954 A71 2.10132 -0.00012 -0.00008 -0.00015 -0.00023 2.10110 A72 2.06902 0.00000 0.00045 -0.00020 0.00025 2.06927 A73 2.07436 0.00015 0.00017 0.00022 0.00039 2.07475 A74 2.13980 -0.00015 -0.00062 -0.00002 -0.00063 2.13917 A75 2.06115 0.00008 0.00040 0.00008 0.00048 2.06163 A76 2.10194 -0.00005 -0.00063 0.00007 -0.00057 2.10137 A77 2.12010 -0.00002 0.00023 -0.00014 0.00009 2.12018 A78 2.08123 -0.00007 -0.00021 -0.00016 -0.00037 2.08086 A79 2.11983 -0.00000 0.00026 -0.00009 0.00017 2.12000 A80 2.08212 0.00007 -0.00005 0.00025 0.00020 2.08232 A81 2.07939 -0.00018 -0.00013 -0.00028 -0.00041 2.07898 A82 2.05407 -0.00007 -0.00032 0.00019 -0.00012 2.05394 A83 2.14952 0.00025 0.00044 0.00012 0.00056 2.15008 A84 3.13788 0.00033 0.00495 -0.00249 0.00246 3.14033 A85 3.14136 0.00003 -0.00072 -0.00035 -0.00107 3.14029 D1 -0.00021 0.00001 -0.00229 0.00378 0.00148 0.00127 D2 3.13620 0.00007 0.00454 -0.00019 0.00436 3.14056 D3 0.00490 0.00000 0.00193 -0.00359 -0.00166 0.00324 D4 -3.12235 0.00001 0.00148 -0.00104 0.00044 -3.12191 D5 1.28040 -0.00019 -0.01379 -0.00285 -0.01664 1.26376 D6 -0.81908 -0.00030 -0.01251 -0.00529 -0.01780 -0.83688 D7 -2.91870 -0.00026 -0.01319 -0.00443 -0.01762 -2.93632 D8 0.00509 0.00005 0.00126 0.00053 0.00180 0.00688 D9 3.07737 -0.00010 -0.00238 -0.00497 -0.00740 3.06996 D10 -0.00682 -0.00004 -0.00083 -0.00099 -0.00182 -0.00865 D11 -3.13186 -0.00002 -0.00137 -0.00161 -0.00298 -3.13483 D12 -3.07280 0.00013 0.00332 0.00503 0.00832 -3.06448 D13 0.08535 0.00016 0.00278 0.00441 0.00717 0.09252 D14 -1.46023 0.00018 0.00355 0.00745 0.01102 -1.44921 D15 2.68079 0.00019 0.00442 0.00791 0.01233 2.69312 D16 0.64045 0.00022 0.00421 0.00833 0.01253 0.65298 D17 1.59781 0.00001 -0.00099 0.00086 -0.00012 1.59769 D18 -0.54435 0.00001 -0.00012 0.00132 0.00119 -0.54316 D19 -2.58469 0.00004 -0.00033 0.00174 0.00139 -2.58330 D20 -0.00195 -0.00005 -0.00133 0.00006 -0.00128 -0.00323 D21 3.13067 -0.00002 -0.00060 -0.00036 -0.00096 3.12971 D22 -0.00193 0.00002 0.00086 -0.00062 0.00025 -0.00168 D23 -3.13436 -0.00000 0.00011 -0.00019 -0.00008 -3.13444 D24 0.00515 0.00001 0.00002 0.00093 0.00095 0.00610 D25 3.12936 -0.00002 0.00057 0.00157 0.00213 3.13148 D26 -0.00456 -0.00001 0.00197 -0.00284 -0.00087 -0.00543 D27 -3.14095 -0.00008 -0.00492 0.00115 -0.00376 3.13847 D28 0.00853 0.00002 -0.00043 -0.00002 -0.00045 0.00808 D29 3.14098 0.00004 -0.00000 0.00092 0.00092 -3.14128 D30 1.11626 0.00021 0.00743 0.00108 0.00852 1.12477 D31 -3.05200 0.00003 0.00470 0.00371 0.00842 -3.04358 D32 -0.93137 0.00008 0.00599 0.00238 0.00838 -0.92300 D33 -3.05331 0.00013 0.00726 0.00038 0.00764 -3.04567 D34 -0.93838 -0.00005 0.00453 0.00301 0.00754 -0.93084 D35 1.18225 0.00001 0.00582 0.00167 0.00750 1.18974 D36 -0.96620 0.00009 0.00665 0.00000 0.00664 -0.95956 D37 1.14873 -0.00008 0.00392 0.00263 0.00655 1.15527 D38 -3.01383 -0.00003 0.00521 0.00129 0.00650 -3.00733 D39 -1.00903 -0.00016 0.00376 -0.00033 0.00343 -1.00560 D40 1.12722 0.00008 0.00254 0.00204 0.00458 1.13179 D41 -3.09521 -0.00003 0.00253 0.00116 0.00368 -3.09153 D42 -3.11206 -0.00020 0.00455 -0.00268 0.00186 -3.11020 D43 -0.97582 0.00003 0.00333 -0.00031 0.00301 -0.97281 D44 1.08494 -0.00007 0.00332 -0.00120 0.00211 1.08706 D45 1.05283 -0.00014 0.00419 -0.00112 0.00308 1.05591 D46 -3.09410 0.00009 0.00297 0.00125 0.00422 -3.08988 D47 -1.03335 -0.00001 0.00296 0.00037 0.00333 -1.03002 D48 0.00645 -0.00009 0.00043 -0.00028 0.00015 0.00661 D49 -3.10702 -0.00013 -0.00008 0.00019 0.00010 -3.10692 D50 2.08185 -0.00001 0.00167 -0.00052 0.00115 2.08300 D51 -1.03162 -0.00004 0.00116 -0.00006 0.00110 -1.03053 D52 -2.09456 0.00014 0.00214 -0.00080 0.00135 -2.09322 D53 1.07515 0.00011 0.00163 -0.00034 0.00129 1.07644 D54 1.01224 -0.00012 -0.00160 0.00380 0.00220 1.01444 D55 3.10757 -0.00011 -0.00152 0.00406 0.00254 3.11011 D56 -1.07976 -0.00018 -0.00140 0.00331 0.00191 -1.07786 D57 -1.12974 0.00022 0.00219 0.00131 0.00350 -1.12624 D58 0.96559 0.00023 0.00227 0.00157 0.00384 0.96944 D59 3.06144 0.00016 0.00239 0.00082 0.00321 3.06465 D60 3.08262 0.00001 0.00030 0.00251 0.00281 3.08543 D61 -1.10523 0.00003 0.00039 0.00277 0.00316 -1.10208 D62 0.99062 -0.00004 0.00050 0.00202 0.00252 0.99314 D63 2.25414 0.00009 0.00122 0.00241 0.00362 2.25776 D64 -0.89312 0.00016 0.00871 -0.00194 0.00677 -0.88635 D65 -1.88041 -0.00005 -0.00123 0.00411 0.00288 -1.87753 D66 1.25552 0.00002 0.00627 -0.00024 0.00602 1.26154 D67 0.19999 0.00003 0.00059 0.00299 0.00358 0.20357 D68 -2.94727 0.00010 0.00809 -0.00136 0.00673 -2.94054 D69 -0.00858 -0.00001 -0.00130 0.00285 0.00155 -0.00702 D70 -3.14032 -0.00004 -0.00176 0.00184 0.00008 -3.14024 D71 3.11712 -0.00002 -0.00079 0.00003 -0.00076 3.11635 D72 -0.01463 -0.00005 -0.00125 -0.00099 -0.00224 -0.01687 D73 3.01234 -0.00002 -0.00198 -0.00007 -0.00205 3.01029 D74 -0.13094 0.00001 -0.00132 0.00022 -0.00110 -0.13204 D75 -0.13960 0.00000 -0.00149 0.00099 -0.00049 -0.14010 D76 3.00030 0.00003 -0.00083 0.00128 0.00045 3.00075 D77 3.13534 0.00004 0.00027 0.00079 0.00106 3.13640 D78 -0.01774 0.00005 0.00015 0.00115 0.00130 -0.01645 D79 -0.00459 0.00001 -0.00037 0.00050 0.00013 -0.00446 D80 3.12551 0.00002 -0.00050 0.00086 0.00037 3.12588 D81 -3.13640 -0.00005 -0.00051 -0.00090 -0.00141 -3.13781 D82 -0.00156 -0.00002 0.00002 -0.00090 -0.00088 -0.00244 D83 0.00355 -0.00002 0.00013 -0.00061 -0.00049 0.00306 D84 3.13839 0.00001 0.00066 -0.00062 0.00005 3.13843 D85 0.00238 0.00001 0.00032 0.00000 0.00032 0.00271 D86 3.13920 0.00000 0.00013 -0.00006 0.00007 3.13928 D87 -3.12787 -0.00000 0.00044 -0.00035 0.00009 -3.12778 D88 0.00896 -0.00001 0.00025 -0.00041 -0.00016 0.00880 D89 3.14105 -0.00002 0.00001 -0.00042 -0.00041 3.14064 D90 0.00094 -0.00002 -0.00002 -0.00041 -0.00043 0.00051 D91 0.00420 -0.00001 0.00019 -0.00035 -0.00016 0.00404 D92 -3.13591 -0.00001 0.00017 -0.00035 -0.00018 -3.13609 D93 3.14111 0.00001 -0.00025 0.00031 0.00006 3.14117 D94 0.00164 0.00001 -0.00037 0.00035 -0.00003 0.00161 D95 -0.00197 0.00001 -0.00022 0.00030 0.00008 -0.00189 D96 -3.14144 0.00000 -0.00035 0.00034 -0.00000 -3.14144 D97 -0.00031 0.00001 0.00016 0.00022 0.00038 0.00007 D98 -3.13511 -0.00001 -0.00037 0.00022 -0.00015 -3.13526 D99 3.13915 0.00001 0.00029 0.00018 0.00047 3.13962 D100 0.00435 -0.00001 -0.00025 0.00018 -0.00007 0.00429 D101 -3.11996 -0.00000 -0.00027 0.00076 0.00049 -3.11947 D102 0.01962 0.00000 -0.00073 0.00076 0.00003 0.01965 D103 -0.00502 0.00003 0.00023 0.00031 0.00054 -0.00448 D104 3.13456 0.00004 -0.00023 0.00031 0.00008 3.13464 D105 0.00081 -0.00001 0.00001 -0.00225 -0.00223 -0.00142 D106 3.12050 -0.00001 -0.00033 -0.00065 -0.00098 3.11952 D107 -3.11360 -0.00005 -0.00050 -0.00180 -0.00230 -3.11590 D108 0.00609 -0.00005 -0.00085 -0.00020 -0.00105 0.00504 D109 -3.14105 -0.00002 -0.00014 -0.00030 -0.00044 -3.14149 D110 0.00082 -0.00000 0.00041 -0.00033 0.00008 0.00091 D111 0.00257 -0.00002 0.00032 -0.00030 0.00002 0.00259 D112 -3.13874 -0.00001 0.00087 -0.00033 0.00054 -3.13820 D113 -3.13865 0.00000 0.00010 0.00018 0.00028 -3.13837 D114 0.00013 0.00001 0.00010 0.00017 0.00027 0.00040 D115 0.00265 -0.00001 -0.00045 0.00021 -0.00024 0.00241 D116 3.14144 -0.00001 -0.00046 0.00020 -0.00025 3.14118 D117 -0.00171 -0.00000 -0.00015 -0.00008 -0.00024 -0.00195 D118 3.13547 0.00000 0.00013 0.00016 0.00029 3.13576 D119 -3.14046 -0.00001 -0.00015 -0.00008 -0.00022 -3.14069 D120 -0.00329 -0.00000 0.00014 0.00017 0.00031 -0.00298 D121 3.11726 0.00003 0.00048 0.00166 0.00214 3.11939 D122 -0.00273 0.00003 0.00082 0.00009 0.00091 -0.00183 D123 -0.02002 0.00003 0.00020 0.00142 0.00162 -0.01840 D124 -3.14001 0.00003 0.00054 -0.00015 0.00039 -3.13962 Item Value Threshold Converged? Maximum Force 0.000623 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.073229 0.000006 NO RMS Displacement 0.013943 0.000004 NO Predicted change in Energy=-8.893376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891816 8.132676 6.745832 2 9 0 -1.887430 10.883080 2.933958 3 9 0 2.392843 9.385950 -0.049795 4 8 0 1.163346 8.373459 4.471537 5 7 0 1.093498 11.271555 4.975766 6 7 0 2.312016 11.041438 5.531284 7 7 0 2.371650 12.878375 4.188808 8 7 0 -0.470224 7.314154 6.518913 9 7 0 3.587745 3.977171 12.055788 10 6 0 3.031377 12.034695 5.025573 11 6 0 1.154299 12.359616 4.180434 12 6 0 -0.013830 10.364186 5.182035 13 6 0 0.019089 9.155913 4.212348 14 6 0 -1.279454 8.307946 4.404249 15 6 0 -1.272462 7.077076 3.498045 16 6 0 -1.425418 7.891497 5.837955 17 6 0 -2.145809 7.410116 8.107480 18 6 0 -0.855251 7.036368 7.813520 19 6 0 2.830414 4.498493 11.333523 20 6 0 0.087465 6.388618 8.726515 21 6 0 -0.210609 6.231542 10.089665 22 6 0 0.681764 5.612972 10.946877 23 6 0 1.907591 5.134950 10.455564 24 6 0 2.218383 5.289518 9.096011 25 6 0 1.316311 5.908972 8.247291 26 6 0 0.130934 9.639983 2.776017 27 6 0 1.224930 9.279527 1.987694 28 6 0 1.325155 9.751028 0.687602 29 6 0 0.371776 10.582153 0.119592 30 6 0 -0.721533 10.952235 0.895787 31 6 0 -0.819609 10.480489 2.194583 32 1 0 4.075340 12.155051 5.281193 33 1 0 0.295404 12.733103 3.638654 34 1 0 0.997987 7.914860 5.315471 35 1 0 -2.132648 8.941406 4.142775 36 1 0 -2.694017 7.287844 9.030482 37 1 0 -1.147592 6.606349 10.489596 38 1 0 0.441811 5.499038 11.998588 39 1 0 3.164724 4.920780 8.714690 40 1 0 1.555004 6.022661 7.195459 41 1 0 1.991916 8.634517 2.396810 42 1 0 0.485547 10.930468 -0.900269 43 1 0 -1.496056 11.604058 0.508087 44 1 0 -0.940338 10.930691 5.065297 45 1 0 0.044017 10.002826 6.211553 46 1 0 -0.395129 6.459588 3.705103 47 1 0 -2.167508 6.472418 3.660184 48 1 0 -1.244960 7.371599 2.445834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806651 0.000000 3 F 8.699360 5.428160 0.000000 4 O 4.655613 4.239054 4.793667 0.000000 5 N 5.372935 3.633982 5.522687 2.942463 0.000000 6 N 6.084069 4.940296 5.821995 3.092025 1.358801 7 N 7.534196 4.867815 5.492107 4.672708 2.198828 8 N 2.566238 5.253342 7.459049 2.825318 4.526317 9 N 9.351394 12.683726 13.312694 9.095379 10.466901 10 C 7.298580 5.467700 5.760464 4.147426 2.083324 11 C 6.389002 3.603606 5.317096 3.996783 1.349121 12 C 3.963320 2.972117 5.841324 2.419410 1.446389 13 C 3.992359 2.872665 4.884003 1.410226 2.492610 14 C 2.848410 3.026996 5.872510 2.444605 3.839338 15 C 3.779513 3.896415 5.599333 2.925997 5.037369 16 C 1.741474 4.194785 7.174825 2.966662 4.302686 17 C 1.712513 6.236470 9.541719 5.009852 5.933924 18 C 2.547439 6.298628 8.826232 4.126911 5.457773 19 C 8.185238 11.557409 12.395912 8.054895 9.450520 20 C 3.980070 7.593030 9.556275 4.816840 6.238854 21 C 4.688753 8.697855 10.933294 6.167570 7.297561 22 C 6.063675 9.928830 11.751168 7.055653 8.236702 23 C 6.766297 10.198908 11.343237 6.844736 8.267336 24 C 6.302462 9.279900 10.022822 5.657699 7.350276 25 C 4.990749 7.952183 9.060349 4.511475 6.285684 26 C 5.212334 2.375717 3.628495 2.354728 2.903007 27 C 6.395525 3.626787 2.350895 2.644660 3.593609 28 C 7.556723 4.080240 1.347959 4.030142 4.555659 29 C 7.781905 3.621496 2.354634 4.944122 4.957680 30 C 6.847121 2.349094 3.612022 4.794668 4.476889 31 C 5.524503 1.359778 4.068795 3.681875 3.467094 32 H 8.177160 6.533150 6.238441 4.841042 3.124937 33 H 6.401318 2.946854 5.404381 4.522556 2.135637 34 H 4.150174 4.775726 5.735486 0.974618 3.375192 35 H 2.829539 2.300319 6.185089 3.360688 4.065893 36 H 2.443868 7.123476 10.617421 6.069744 6.830516 37 H 4.403153 8.713521 11.460350 6.684320 7.562338 38 H 6.755780 10.797258 12.809299 8.089462 9.114092 39 H 7.132626 9.720604 9.866597 5.825019 7.655187 40 H 4.942523 7.323552 8.031649 3.619309 5.717597 41 H 6.558710 4.515959 2.590612 2.249260 3.796332 42 H 8.814595 4.509387 2.597425 5.987822 5.917241 43 H 7.273795 2.560826 4.511626 5.763517 5.174601 44 H 3.802809 2.332778 6.297657 3.364145 2.064144 45 H 3.521652 3.904864 6.715802 2.633513 2.058702 46 H 4.275360 4.731692 5.516851 2.584409 5.194769 47 H 3.578030 4.478815 6.561205 3.920056 5.949507 48 H 4.667050 3.602989 4.849678 3.302595 5.203710 6 7 8 9 10 6 N 0.000000 7 N 2.275991 0.000000 8 N 4.754883 6.668297 0.000000 9 N 9.700541 11.941511 7.632795 0.000000 10 C 1.326568 1.359121 6.064221 10.707808 0.000000 11 C 2.214204 1.323301 5.793466 11.756200 2.084048 12 C 2.447489 3.605296 3.361284 10.050561 3.476833 13 C 3.248432 4.403614 2.991946 10.053568 4.245303 14 C 4.651972 5.853700 2.472707 10.049442 5.732187 15 C 5.718279 6.885621 3.134555 10.318235 6.740502 16 C 4.897407 6.481232 1.307450 8.894672 6.139144 17 C 6.300435 8.103412 2.310918 7.761952 7.595270 18 C 5.592921 7.594766 1.378920 6.862633 6.918222 19 C 8.760414 11.021789 6.480944 1.169185 9.829800 20 C 6.066866 8.241677 2.457874 5.399176 7.364901 21 C 7.090669 9.255732 3.740284 4.834802 8.356560 22 C 7.839299 10.065450 4.881389 3.514293 9.045499 23 C 7.700564 9.972372 5.089219 2.593085 8.851789 24 C 6.767617 9.038522 4.239009 3.515350 7.920028 25 C 5.891547 8.133732 2.855439 4.836933 7.130596 26 C 3.783211 4.183774 4.447487 11.407503 4.382661 27 C 4.104037 4.371679 5.221894 11.621720 4.481397 28 C 5.108847 4.809771 6.570078 12.949610 5.190793 29 C 5.767312 5.082386 7.234645 14.015742 5.766456 30 C 5.540597 4.911394 6.702114 13.847997 5.684293 31 C 4.610348 4.462166 5.370993 12.607984 5.025948 32 H 2.100474 2.149200 6.754878 10.630645 1.081520 33 H 3.241991 2.152806 6.184423 12.583879 3.145929 34 H 3.398344 5.271887 1.991171 8.224605 4.603450 35 H 5.108144 5.982520 3.325302 10.953644 6.083989 36 H 7.168976 8.964197 3.354688 7.718392 8.447013 37 H 7.498250 9.561553 4.089761 5.638169 8.762777 38 H 8.720200 10.916572 5.844082 3.495175 9.901696 39 H 6.951521 9.188900 4.874682 3.497468 8.014684 40 H 5.341411 7.530450 2.495439 5.651448 6.559926 41 H 3.964929 4.622313 4.979680 10.841282 4.421774 42 H 6.686792 5.766319 8.308759 15.027687 6.543408 43 H 6.328543 5.489148 7.455577 14.743264 6.410209 44 H 3.287433 3.940935 3.925984 10.849975 4.122490 45 H 2.585594 4.216415 2.754609 9.111619 3.802546 46 H 5.626448 7.006416 2.941674 9.579124 6.675807 47 H 6.666566 7.868906 3.429522 10.480236 7.735090 48 H 5.969908 6.814866 4.146503 11.279557 6.832757 11 12 13 14 15 11 C 0.000000 12 C 2.519816 0.000000 13 C 3.399034 1.549613 0.000000 14 C 4.731731 2.536706 1.562719 0.000000 15 C 5.853209 3.901932 2.549490 1.528495 0.000000 16 C 5.419078 2.921816 2.515542 1.500083 2.482308 17 C 7.128110 4.672268 4.786089 3.907759 4.703247 18 C 6.750895 4.325168 4.269120 3.663330 4.335787 19 C 10.759801 8.963085 8.961375 8.911666 9.212893 20 C 7.580093 5.327170 5.295310 4.922832 5.446125 21 C 8.621792 6.418902 6.568681 6.146368 6.729927 22 C 9.566883 7.502752 7.638419 7.342700 7.838858 23 C 9.598984 7.671171 7.662396 7.539467 7.892506 24 C 8.676489 6.786328 6.605761 6.584710 6.835100 25 C 7.627345 5.569021 5.339117 5.221307 5.533674 26 C 3.227393 2.516813 1.519828 2.532718 3.009874 27 C 3.781540 3.593720 2.533459 3.613260 3.656353 28 C 4.362774 4.729564 3.805759 4.762346 4.668643 29 C 4.501350 5.081785 4.348472 5.124146 5.138389 30 C 4.035886 4.383899 3.843809 4.428639 4.700226 31 C 3.372096 3.096397 2.555248 3.132734 3.672508 32 H 3.128258 4.465237 5.156591 6.651546 7.587123 33 H 1.081998 2.844191 3.633423 4.759027 5.870999 34 H 4.590054 2.653446 1.927520 2.484266 3.026525 35 H 4.742320 2.755677 2.163522 1.094340 2.152051 36 H 8.003460 5.608728 5.836527 4.944050 5.716039 37 H 8.843320 6.601284 6.874974 6.320148 7.008492 38 H 10.425867 8.387053 8.612605 8.278085 8.814089 39 H 8.940782 7.225893 6.935593 7.057160 7.179945 40 H 7.029078 5.036264 4.590779 4.587759 4.772549 41 H 4.214176 3.843468 2.731313 3.852054 3.780807 42 H 5.320079 6.128987 5.431895 6.175012 6.106095 43 H 4.591446 5.057674 4.691548 5.107969 5.429863 44 H 2.685575 1.092233 2.190402 2.725945 4.173361 45 H 3.303427 1.092627 2.171337 2.809011 4.201935 46 H 6.118578 4.191969 2.774715 2.165009 1.092647 47 H 6.779688 4.701087 3.505316 2.170584 1.092249 48 H 5.800482 4.237694 2.811079 2.171019 1.093000 16 17 18 19 20 16 C 0.000000 17 C 2.429286 0.000000 18 C 2.226925 1.375369 0.000000 19 C 7.734718 6.606641 5.693449 0.000000 20 C 3.590437 2.532622 1.463507 4.229993 0.000000 21 C 4.723161 3.010498 2.498829 3.714628 1.404172 22 C 5.977706 4.391705 3.769137 2.451175 2.425865 23 C 6.326911 5.207680 4.269552 1.423901 2.806092 24 C 5.537374 4.951799 3.760784 2.450870 2.425977 25 C 4.153599 3.776143 2.484927 3.715749 1.403489 26 C 3.854206 6.211309 5.755676 10.341809 6.780980 27 C 4.876011 7.232451 6.580210 10.619811 7.420437 28 C 6.127777 8.519510 7.931095 11.966227 8.801239 29 C 6.570329 8.955803 8.560066 12.992617 9.578398 30 C 5.855647 8.159882 7.950278 12.775502 9.099526 31 C 4.510437 6.793257 6.590576 11.516387 7.760949 32 H 6.981850 8.318954 7.544821 9.838873 7.811859 33 H 5.589214 7.366418 7.155859 11.551888 8.135236 34 H 2.479199 4.234801 3.232103 7.158653 3.846257 35 H 2.115684 4.250166 4.328428 9.801956 5.697044 36 H 3.487975 1.080470 2.219301 6.603319 2.938987 37 H 4.833896 2.704988 2.726126 4.580371 2.163614 38 H 6.867590 5.048636 4.643333 2.673729 3.409307 39 H 6.178201 5.896377 4.631200 2.673645 3.409430 40 H 3.770713 4.056209 2.686807 4.590570 2.152146 41 H 4.906295 7.157630 6.324649 9.883047 6.981129 42 H 7.634841 10.022797 9.638043 14.019072 10.651847 43 H 6.495813 8.704142 8.639663 13.652746 9.861587 44 H 3.173170 4.806505 4.767151 9.740760 5.923793 45 H 2.599333 3.887419 3.489249 8.018496 4.403342 46 H 2.767836 4.832112 4.174144 8.511335 5.045049 47 H 2.703177 4.545128 4.392067 9.367803 5.546137 48 H 3.436473 5.732996 5.392245 10.190900 6.495273 21 22 23 24 25 21 C 0.000000 22 C 1.383390 0.000000 23 C 2.413123 1.404473 0.000000 24 C 2.788325 2.427246 1.403163 0.000000 25 C 2.414514 2.788912 2.413543 1.384841 0.000000 26 C 8.076111 9.125962 9.078946 7.951498 6.727585 27 C 8.774561 9.695649 9.452426 8.211900 7.109960 28 C 10.155991 11.081073 10.819449 9.560559 8.479998 29 C 10.893547 11.917171 11.784017 10.582914 9.422859 30 C 10.347627 11.467405 11.495321 10.390050 9.145049 31 C 8.986476 10.126672 10.210592 9.154523 7.880114 32 H 8.750927 9.295974 8.986382 8.070730 7.444695 33 H 9.172890 10.210567 10.334473 9.428020 8.297624 34 H 5.204537 6.091915 5.914037 4.761752 3.566579 35 H 6.811983 8.080544 8.406185 7.536731 6.159385 36 H 2.899132 4.227726 5.276420 5.303705 4.312472 37 H 1.085524 2.131301 3.391211 3.873746 3.403687 38 H 2.146205 1.084737 2.159165 3.409553 3.873632 39 H 3.873180 3.409821 2.157984 1.084866 2.147467 40 H 3.396682 3.873439 3.397150 2.142352 1.084550 41 H 8.354964 9.162416 8.786215 7.491302 6.489465 42 H 11.972602 12.987268 12.828296 11.608129 10.468211 43 H 11.059970 12.231285 12.344490 11.288176 10.011927 44 H 6.918005 8.093352 8.411676 7.618859 6.358869 45 H 5.415457 6.488516 6.721663 5.938286 4.745799 46 H 6.391298 7.370193 7.254371 6.104212 4.885046 47 H 6.725006 7.871015 8.035697 7.084032 5.787574 48 H 7.797293 8.892287 8.893646 7.781688 6.508171 26 27 28 29 30 26 C 0.000000 27 C 1.395782 0.000000 28 C 2.408314 1.386578 0.000000 29 C 2.828832 2.431978 1.386483 0.000000 30 C 2.446216 2.789073 2.382261 1.390958 0.000000 31 C 1.395725 2.380179 2.720867 2.394854 1.385292 32 H 5.306581 5.219254 5.868895 6.544656 6.609731 33 H 3.215367 3.939147 4.319939 4.125072 3.424759 34 H 3.190086 3.603875 4.989561 5.873989 5.631695 35 H 2.734930 4.004001 4.954807 5.014997 4.071561 36 H 7.254739 8.302157 9.582519 9.982762 9.137380 37 H 8.386707 9.222639 10.586906 11.209482 10.540845 38 H 10.114340 10.729555 12.116027 12.921049 12.424287 39 H 8.169614 8.247057 9.547223 10.664306 10.612101 40 H 5.885954 6.151174 7.503716 8.500406 8.316801 41 H 2.148956 1.082442 2.147687 3.406444 3.871393 42 H 3.912312 3.407730 2.148803 1.083689 2.164101 43 H 3.412945 3.872524 3.380115 2.164259 1.084007 44 H 2.838019 4.109302 5.068361 5.128657 4.175303 45 H 3.455736 4.445076 5.676157 6.128217 5.453880 46 H 3.354826 3.677790 4.785213 5.517208 5.308735 47 H 4.012239 4.710172 5.637750 5.989465 5.459075 48 H 2.673513 3.154431 3.918999 4.281693 3.936695 31 32 33 34 35 31 C 0.000000 32 H 6.024271 0.000000 33 H 2.898769 4.161730 0.000000 34 H 4.430129 5.239322 5.149835 0.000000 35 H 2.808611 7.082558 4.530623 3.497126 0.000000 36 H 7.774053 9.141721 8.225527 5.274975 5.190288 37 H 9.160992 9.230090 9.303481 5.752155 6.834103 38 H 11.069080 10.130569 11.056294 7.128084 8.954973 39 H 9.449712 8.059331 9.748412 5.021350 8.070316 40 H 7.107726 6.900922 7.698538 2.724893 5.606847 41 H 3.369448 5.005445 4.606380 3.166130 4.489387 42 H 3.388809 7.252358 4.887481 6.927619 6.020266 43 H 2.136412 7.357077 3.779486 6.552966 4.550375 44 H 2.908308 5.167465 2.609800 3.593734 2.495978 45 H 4.136430 4.663604 3.759976 2.464270 3.185016 46 H 4.316190 7.409956 6.311755 2.579122 3.061037 47 H 4.475428 8.596112 6.727747 3.852398 2.515951 48 H 3.147895 7.695860 5.704495 3.682493 2.476265 36 37 38 39 40 36 H 0.000000 37 H 2.232685 0.000000 38 H 4.673639 2.455483 0.000000 39 H 6.326734 4.958578 4.304953 0.000000 40 H 4.798144 4.300704 4.958167 2.472530 0.000000 41 H 8.232685 8.914211 10.219011 7.421787 5.480850 42 H 11.045278 12.292037 13.995816 11.650827 9.527388 43 H 9.627877 11.168215 13.155158 11.564489 9.229404 44 H 5.662899 6.940167 8.915364 8.141784 5.903650 45 H 4.776434 5.590853 7.343849 6.467743 4.369539 46 H 5.859229 6.827670 8.390769 6.335333 4.022003 47 H 5.457310 6.906449 8.791188 7.509214 5.153401 48 H 6.742728 8.080668 9.879615 8.046762 5.676123 41 42 43 44 45 41 H 0.000000 42 H 4.290835 0.000000 43 H 4.954936 2.522686 0.000000 44 H 4.581631 6.133606 4.640086 0.000000 45 H 4.496536 7.185644 6.120889 1.773074 0.000000 46 H 3.484240 6.478720 6.156177 4.705119 4.362302 47 H 4.855059 6.907290 6.059727 4.832855 4.885091 48 H 3.474871 5.182336 4.661718 4.429618 4.771316 46 47 48 46 H 0.000000 47 H 1.772995 0.000000 48 H 1.771930 1.770387 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392714 0.0702226 0.0647419 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.0263362982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.016061 -0.003694 0.003290 Rot= 1.000000 0.000121 0.000207 -0.000376 Ang= 0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1105 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2316 857. Error on total polarization charges = 0.01020 SCF Done: E(RM06L) = -1795.28962144 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000116399 0.000088018 0.000204158 2 9 0.000102915 0.000051830 -0.000034107 3 9 0.000165838 -0.000071140 -0.000080255 4 8 -0.000068335 -0.000506466 -0.000040734 5 7 0.000011099 0.000545811 0.000148969 6 7 0.000104880 -0.000060076 -0.000122596 7 7 0.000178436 0.000173933 -0.000162634 8 7 0.000171840 0.000063174 -0.000044139 9 7 0.000226761 -0.000209077 0.000161489 10 6 0.000093177 -0.000213819 0.000144177 11 6 -0.000236256 -0.000094246 -0.000146406 12 6 -0.000153468 -0.000014911 0.000212205 13 6 0.000198742 0.000102340 -0.000027880 14 6 -0.000517424 -0.000338592 -0.000188310 15 6 0.000091027 0.000097551 -0.000024957 16 6 0.000406938 -0.000073103 -0.000017338 17 6 -0.000109802 -0.000037870 -0.000062979 18 6 -0.000070477 0.000118247 -0.000047786 19 6 -0.000383906 0.000387342 -0.000261337 20 6 -0.000071197 0.000040398 -0.000020691 21 6 -0.000134356 0.000072623 0.000186044 22 6 -0.000069582 -0.000039620 0.000287369 23 6 0.000056008 -0.000079756 -0.000037654 24 6 0.000246879 -0.000091172 -0.000153038 25 6 0.000146799 -0.000052975 -0.000048025 26 6 -0.000067204 0.000050866 0.000150946 27 6 -0.000029233 0.000086364 -0.000043189 28 6 -0.000058571 0.000007704 0.000092546 29 6 -0.000140931 0.000081886 0.000105733 30 6 -0.000033200 0.000055695 -0.000099168 31 6 0.000007418 -0.000297277 -0.000119323 32 1 -0.000019050 0.000013242 0.000002406 33 1 -0.000065091 -0.000044825 0.000244019 34 1 0.000006924 0.000262680 0.000036426 35 1 0.000054485 -0.000080548 0.000050507 36 1 -0.000012089 -0.000033257 -0.000015430 37 1 0.000077031 -0.000063013 -0.000021897 38 1 -0.000052790 0.000030013 -0.000047418 39 1 -0.000028770 0.000012641 -0.000042323 40 1 0.000016492 -0.000012346 0.000011959 41 1 0.000047458 -0.000057090 -0.000026885 42 1 -0.000012284 0.000008717 -0.000019292 43 1 0.000051794 -0.000007317 -0.000007351 44 1 0.000177636 -0.000089076 0.000054119 45 1 -0.000149812 0.000135071 -0.000094678 46 1 -0.000043118 -0.000045669 -0.000004245 47 1 0.000016724 0.000082264 -0.000017819 48 1 -0.000013955 0.000044831 -0.000013190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545811 RMS 0.000145375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452502 RMS 0.000091737 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.60D-05 DEPred=-8.89D-06 R= 4.05D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 8.0469D-01 1.5154D-01 Trust test= 4.05D+00 RLast= 5.05D-02 DXMaxT set to 4.78D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00020 0.00382 0.00491 0.00692 0.00796 Eigenvalues --- 0.00922 0.01194 0.01270 0.01528 0.01575 Eigenvalues --- 0.01684 0.01808 0.01830 0.01946 0.02048 Eigenvalues --- 0.02059 0.02093 0.02124 0.02133 0.02156 Eigenvalues --- 0.02173 0.02174 0.02190 0.02203 0.02209 Eigenvalues --- 0.02218 0.02229 0.02234 0.02243 0.02255 Eigenvalues --- 0.02257 0.02270 0.02408 0.02451 0.02499 Eigenvalues --- 0.02710 0.03082 0.04094 0.04453 0.04995 Eigenvalues --- 0.05021 0.05379 0.05575 0.05630 0.05720 Eigenvalues --- 0.05915 0.07082 0.08027 0.09665 0.12594 Eigenvalues --- 0.15738 0.15857 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16084 0.16214 0.17480 Eigenvalues --- 0.18272 0.19011 0.20326 0.22008 0.22333 Eigenvalues --- 0.22467 0.22894 0.23372 0.23523 0.23816 Eigenvalues --- 0.23872 0.24495 0.24633 0.24961 0.24972 Eigenvalues --- 0.25001 0.25007 0.25207 0.25497 0.26095 Eigenvalues --- 0.27713 0.28156 0.29541 0.29731 0.30066 Eigenvalues --- 0.31085 0.33461 0.34334 0.34357 0.34487 Eigenvalues --- 0.34549 0.34668 0.34716 0.35065 0.35275 Eigenvalues --- 0.35395 0.35435 0.35485 0.35530 0.35581 Eigenvalues --- 0.35706 0.35730 0.35948 0.36349 0.36881 Eigenvalues --- 0.38572 0.40189 0.41437 0.41771 0.42275 Eigenvalues --- 0.43139 0.43409 0.44602 0.45161 0.46067 Eigenvalues --- 0.46680 0.46686 0.46893 0.47091 0.47230 Eigenvalues --- 0.47664 0.48035 0.49099 0.50001 0.51761 Eigenvalues --- 0.52916 0.53526 0.53806 0.57928 0.58704 Eigenvalues --- 0.62876 0.66296 1.22248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.26848185D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00948 1.47755 -2.00000 0.05406 0.09754 RFO-DIIS coefs: 0.10824 0.15309 0.00390 0.13282 -0.03667 Iteration 1 RMS(Cart)= 0.06933815 RMS(Int)= 0.00227168 Iteration 2 RMS(Cart)= 0.00374971 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00001242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29091 0.00021 0.00136 0.00001 0.00137 3.29228 R2 3.23618 -0.00013 -0.00051 0.00043 -0.00009 3.23609 R3 2.56961 -0.00009 -0.00010 0.00157 0.00147 2.57108 R4 2.54727 0.00020 -0.00011 -0.00110 -0.00121 2.54606 R5 2.66494 0.00009 -0.00008 -0.00097 -0.00105 2.66389 R6 1.84176 -0.00009 -0.00052 -0.00069 -0.00121 1.84055 R7 2.56776 0.00006 0.00055 -0.00097 -0.00041 2.56735 R8 2.54947 -0.00014 -0.00034 0.00086 0.00053 2.55000 R9 2.73328 0.00024 0.00034 -0.00124 -0.00090 2.73238 R10 2.50685 -0.00005 -0.00008 0.00034 0.00025 2.50710 R11 2.56837 0.00022 0.00041 0.00024 0.00064 2.56901 R12 2.50068 0.00025 0.00085 -0.00121 -0.00036 2.50031 R13 2.47072 -0.00002 -0.00014 0.00040 0.00027 2.47099 R14 2.60578 0.00004 0.00016 -0.00032 -0.00016 2.60562 R15 2.20944 0.00034 0.00032 0.00010 0.00042 2.20985 R16 2.04378 -0.00002 0.00010 -0.00021 -0.00011 2.04367 R17 2.04468 -0.00009 -0.00034 -0.00028 -0.00063 2.04405 R18 2.92834 0.00045 0.00150 0.00171 0.00320 2.93155 R19 2.06402 -0.00020 -0.00084 -0.00028 -0.00112 2.06290 R20 2.06477 -0.00014 -0.00047 0.00024 -0.00022 2.06455 R21 2.95311 0.00015 0.00137 0.00270 0.00407 2.95719 R22 2.87206 0.00005 0.00104 -0.00077 0.00027 2.87233 R23 2.88844 -0.00011 -0.00023 -0.00085 -0.00108 2.88736 R24 2.83475 -0.00003 0.00057 -0.00014 0.00043 2.83518 R25 2.06800 -0.00010 -0.00054 0.00024 -0.00029 2.06771 R26 2.06480 -0.00001 0.00005 -0.00019 -0.00014 2.06466 R27 2.06405 -0.00006 -0.00048 -0.00003 -0.00051 2.06354 R28 2.06547 0.00002 0.00020 -0.00008 0.00012 2.06559 R29 2.59907 0.00004 -0.00005 0.00006 0.00001 2.59908 R30 2.04179 -0.00000 0.00012 -0.00010 0.00002 2.04181 R31 2.76563 0.00002 -0.00019 0.00051 0.00032 2.76595 R32 2.69078 -0.00024 -0.00101 -0.00010 -0.00111 2.68967 R33 2.65350 0.00017 0.00071 -0.00005 0.00066 2.65416 R34 2.65221 0.00021 0.00112 0.00013 0.00125 2.65346 R35 2.61423 -0.00002 -0.00047 0.00015 -0.00032 2.61391 R36 2.05134 -0.00010 -0.00035 -0.00007 -0.00042 2.05092 R37 2.65407 0.00017 0.00099 -0.00001 0.00098 2.65505 R38 2.04986 -0.00004 -0.00001 -0.00007 -0.00008 2.04977 R39 2.65159 0.00014 0.00062 -0.00003 0.00059 2.65218 R40 2.61697 -0.00005 -0.00053 0.00011 -0.00043 2.61654 R41 2.05010 -0.00002 0.00016 -0.00005 0.00011 2.05021 R42 2.04950 -0.00001 -0.00001 -0.00005 -0.00006 2.04945 R43 2.63765 0.00008 0.00040 -0.00016 0.00024 2.63789 R44 2.63754 -0.00005 -0.00020 -0.00087 -0.00107 2.63647 R45 2.62025 -0.00001 0.00028 0.00015 0.00043 2.62068 R46 2.04552 0.00006 0.00009 0.00020 0.00029 2.04581 R47 2.62007 0.00007 0.00042 0.00042 0.00084 2.62091 R48 2.62853 -0.00013 -0.00046 -0.00022 -0.00068 2.62785 R49 2.04788 0.00002 0.00010 0.00012 0.00022 2.04810 R50 2.61782 0.00005 0.00007 -0.00017 -0.00010 2.61772 R51 2.04848 -0.00004 -0.00016 -0.00004 -0.00020 2.04828 A1 1.56007 -0.00003 0.00035 -0.00025 0.00011 1.56017 A2 1.85726 -0.00021 -0.00129 0.00005 -0.00124 1.85602 A3 1.91472 0.00009 -0.00078 0.00101 0.00021 1.91493 A4 2.11999 0.00003 -0.00031 0.00388 0.00349 2.12348 A5 2.24531 -0.00012 0.00077 -0.00601 -0.00530 2.24001 A6 1.77586 0.00001 0.00199 -0.00190 0.00011 1.77598 A7 1.77940 -0.00007 0.00154 -0.00131 0.00023 1.77963 A8 1.95406 -0.00013 -0.00079 0.00004 -0.00074 1.95332 A9 2.02224 -0.00001 -0.00230 0.00195 -0.00036 2.02188 A10 2.11375 0.00001 0.00116 -0.00093 0.00022 2.11397 A11 2.14717 -0.00000 0.00114 -0.00103 0.00012 2.14728 A12 1.93252 -0.00002 -0.00047 0.00025 -0.00020 1.93232 A13 2.13862 -0.00016 -0.00119 -0.00283 -0.00403 2.13459 A14 2.21192 0.00017 0.00164 0.00262 0.00425 2.21617 A15 1.96454 0.00007 -0.00153 0.00151 -0.00003 1.96451 A16 1.88473 -0.00012 0.00069 -0.00624 -0.00556 1.87916 A17 1.87687 0.00006 0.00130 0.00802 0.00932 1.88618 A18 1.93431 0.00010 0.00032 -0.00038 -0.00008 1.93422 A19 1.90775 -0.00007 0.00071 -0.00193 -0.00122 1.90654 A20 1.89352 -0.00005 -0.00147 -0.00083 -0.00229 1.89123 A21 1.91224 0.00002 0.00091 0.00160 0.00251 1.91475 A22 1.92900 -0.00013 -0.00165 -0.00154 -0.00319 1.92581 A23 1.86576 -0.00001 0.00039 -0.00115 -0.00078 1.86498 A24 1.90562 0.00004 0.00029 -0.00048 -0.00020 1.90542 A25 1.92261 0.00011 -0.00048 0.00283 0.00235 1.92496 A26 1.92840 -0.00003 0.00056 -0.00122 -0.00067 1.92773 A27 1.93945 -0.00004 -0.00096 -0.00028 -0.00123 1.93822 A28 1.92715 -0.00027 -0.00137 -0.00449 -0.00585 1.92130 A29 1.88011 0.00013 0.00122 0.00018 0.00140 1.88151 A30 1.92146 0.00026 0.00199 0.00276 0.00475 1.92621 A31 1.90503 -0.00011 -0.00066 0.00089 0.00022 1.90525 A32 1.88936 0.00003 -0.00023 0.00096 0.00073 1.89008 A33 1.92454 0.00010 0.00018 0.00058 0.00076 1.92530 A34 1.93268 -0.00006 -0.00066 -0.00009 -0.00074 1.93194 A35 1.93250 -0.00006 0.00013 -0.00080 -0.00067 1.93183 A36 1.89335 -0.00001 0.00020 0.00017 0.00037 1.89372 A37 1.89073 0.00001 0.00039 -0.00013 0.00025 1.89099 A38 1.88883 0.00002 -0.00023 0.00028 0.00006 1.88888 A39 1.98757 0.00005 -0.00013 0.00011 -0.00003 1.98754 A40 2.14331 -0.00008 -0.00058 0.00177 0.00117 2.14448 A41 2.15230 0.00003 0.00071 -0.00186 -0.00117 2.15114 A42 1.93208 -0.00000 -0.00077 0.00019 -0.00058 1.93150 A43 2.10129 -0.00000 0.00048 -0.00009 0.00040 2.10169 A44 2.24968 0.00000 0.00029 -0.00014 0.00015 2.24983 A45 1.99098 0.00011 0.00133 -0.00009 0.00124 1.99222 A46 2.08863 -0.00007 -0.00077 -0.00018 -0.00096 2.08767 A47 2.20355 -0.00003 -0.00056 0.00029 -0.00027 2.20328 A48 2.11576 -0.00001 -0.00046 0.00024 -0.00022 2.11554 A49 2.09699 -0.00006 -0.00044 -0.00014 -0.00058 2.09641 A50 2.07044 0.00007 0.00090 -0.00010 0.00080 2.07124 A51 2.11137 -0.00004 -0.00049 0.00013 -0.00036 2.11101 A52 2.09701 0.00004 0.00052 -0.00036 0.00016 2.09717 A53 2.07475 -0.00000 -0.00002 0.00024 0.00021 2.07496 A54 2.09259 -0.00010 -0.00075 -0.00007 -0.00082 2.09177 A55 2.10024 -0.00002 -0.00048 0.00023 -0.00025 2.09999 A56 2.09035 0.00012 0.00123 -0.00016 0.00107 2.09142 A57 2.09682 -0.00012 -0.00078 -0.00019 -0.00097 2.09585 A58 2.09799 -0.00008 -0.00078 0.00019 -0.00059 2.09740 A59 2.08837 0.00020 0.00156 0.00000 0.00157 2.08994 A60 2.09302 -0.00014 -0.00107 0.00005 -0.00102 2.09200 A61 2.09017 0.00012 0.00118 -0.00035 0.00083 2.09100 A62 2.09999 0.00002 -0.00011 0.00030 0.00020 2.10018 A63 2.11057 0.00001 -0.00015 -0.00001 -0.00016 2.11041 A64 2.08062 0.00002 0.00049 -0.00067 -0.00018 2.08044 A65 2.09198 -0.00003 -0.00034 0.00069 0.00034 2.09232 A66 2.10504 -0.00009 0.00076 -0.00013 0.00063 2.10566 A67 2.13575 0.00021 -0.00001 0.00019 0.00018 2.13594 A68 2.04207 -0.00012 -0.00071 -0.00004 -0.00075 2.04132 A69 2.09255 0.00005 0.00046 0.00003 0.00050 2.09305 A70 2.08954 0.00002 -0.00007 -0.00017 -0.00024 2.08930 A71 2.10110 -0.00007 -0.00039 0.00013 -0.00026 2.10084 A72 2.06927 -0.00003 0.00010 0.00034 0.00043 2.06970 A73 2.07475 0.00006 0.00037 0.00016 0.00053 2.07528 A74 2.13917 -0.00003 -0.00047 -0.00050 -0.00096 2.13821 A75 2.06163 0.00001 0.00027 0.00048 0.00075 2.06238 A76 2.10137 0.00001 -0.00024 -0.00076 -0.00099 2.10038 A77 2.12018 -0.00002 -0.00004 0.00028 0.00024 2.12042 A78 2.08086 -0.00003 -0.00025 -0.00066 -0.00090 2.07996 A79 2.12000 -0.00002 -0.00002 0.00042 0.00039 2.12040 A80 2.08232 0.00005 0.00027 0.00024 0.00051 2.08283 A81 2.07898 -0.00003 -0.00047 -0.00070 -0.00118 2.07781 A82 2.05394 -0.00008 -0.00025 -0.00001 -0.00026 2.05369 A83 2.15008 0.00011 0.00069 0.00067 0.00136 2.15145 A84 3.14033 0.00010 0.00102 0.00521 0.00623 3.14656 A85 3.14029 0.00010 0.00036 0.00200 0.00236 3.14265 D1 0.00127 -0.00007 -0.00146 -0.00046 -0.00192 -0.00065 D2 3.14056 -0.00004 0.00323 0.00525 0.00847 -3.13415 D3 0.00324 0.00008 0.00153 0.00019 0.00171 0.00495 D4 -3.12191 0.00003 0.00112 0.00235 0.00347 -3.11844 D5 1.26376 -0.00018 -0.00963 -0.00993 -0.01956 1.24420 D6 -0.83688 -0.00016 -0.00952 -0.00939 -0.01891 -0.85579 D7 -2.93632 -0.00005 -0.00949 -0.00634 -0.01582 -2.95214 D8 0.00688 -0.00001 0.00103 -0.00095 0.00009 0.00698 D9 3.06996 -0.00009 -0.00275 -0.01512 -0.01800 3.05197 D10 -0.00865 0.00002 -0.00091 0.00060 -0.00031 -0.00896 D11 -3.13483 0.00008 0.00020 -0.00171 -0.00149 -3.13632 D12 -3.06448 0.00009 0.00339 0.01547 0.01878 -3.04569 D13 0.09252 0.00015 0.00450 0.01316 0.01761 0.11013 D14 -1.44921 0.00020 0.00469 0.07258 0.07729 -1.37193 D15 2.69312 0.00011 0.00483 0.07646 0.08129 2.77441 D16 0.65298 0.00020 0.00555 0.07647 0.08201 0.73500 D17 1.59769 0.00011 -0.00003 0.05597 0.05595 1.65364 D18 -0.54316 0.00003 0.00011 0.05985 0.05995 -0.48321 D19 -2.58330 0.00012 0.00083 0.05985 0.06067 -2.52262 D20 -0.00323 0.00001 -0.00085 0.00103 0.00016 -0.00307 D21 3.12971 -0.00001 -0.00073 -0.00085 -0.00158 3.12813 D22 -0.00168 0.00000 0.00034 -0.00069 -0.00034 -0.00202 D23 -3.13444 0.00002 0.00020 0.00123 0.00144 -3.13300 D24 0.00610 -0.00001 0.00036 0.00002 0.00037 0.00647 D25 3.13148 -0.00008 -0.00084 0.00239 0.00152 3.13300 D26 -0.00543 0.00005 0.00097 0.00059 0.00155 -0.00388 D27 3.13847 0.00002 -0.00372 -0.00516 -0.00888 3.12959 D28 0.00808 0.00002 0.00026 -0.00044 -0.00018 0.00790 D29 -3.14128 0.00000 0.00032 0.00099 0.00131 -3.13997 D30 1.12477 0.00014 0.00776 0.06818 0.07595 1.20072 D31 -3.04358 0.00002 0.00648 0.06698 0.07346 -2.97012 D32 -0.92300 0.00007 0.00704 0.06696 0.07400 -0.84900 D33 -3.04567 0.00011 0.00780 0.06092 0.06872 -2.97695 D34 -0.93084 -0.00001 0.00652 0.05972 0.06624 -0.86460 D35 1.18974 0.00004 0.00708 0.05970 0.06678 1.25652 D36 -0.95956 0.00006 0.00663 0.05844 0.06507 -0.89448 D37 1.15527 -0.00006 0.00535 0.05724 0.06259 1.21786 D38 -3.00733 -0.00001 0.00591 0.05722 0.06312 -2.94420 D39 -1.00560 -0.00008 -0.00036 0.01310 0.01273 -0.99286 D40 1.13179 0.00003 0.00057 0.01330 0.01388 1.14567 D41 -3.09153 -0.00001 0.00025 0.01206 0.01231 -3.07922 D42 -3.11020 -0.00005 -0.00064 0.01239 0.01174 -3.09845 D43 -0.97281 0.00006 0.00030 0.01259 0.01289 -0.95992 D44 1.08706 0.00002 -0.00002 0.01135 0.01132 1.09838 D45 1.05591 -0.00019 -0.00057 0.00995 0.00938 1.06529 D46 -3.08988 -0.00008 0.00036 0.01016 0.01052 -3.07936 D47 -1.03002 -0.00012 0.00004 0.00891 0.00896 -1.02106 D48 0.00661 -0.00010 0.00041 0.00867 0.00908 0.01569 D49 -3.10692 -0.00012 -0.00128 0.00770 0.00641 -3.10051 D50 2.08300 -0.00002 0.00146 0.01148 0.01293 2.09593 D51 -1.03053 -0.00004 -0.00023 0.01050 0.01026 -1.02026 D52 -2.09322 0.00008 0.00185 0.01194 0.01379 -2.07943 D53 1.07644 0.00006 0.00015 0.01096 0.01112 1.08756 D54 1.01444 -0.00007 0.00187 0.00191 0.00379 1.01822 D55 3.11011 -0.00005 0.00182 0.00244 0.00426 3.11438 D56 -1.07786 -0.00010 0.00119 0.00222 0.00341 -1.07444 D57 -1.12624 0.00013 0.00288 0.00589 0.00877 -1.11747 D58 0.96944 0.00014 0.00283 0.00642 0.00925 0.97869 D59 3.06465 0.00009 0.00220 0.00620 0.00840 3.07305 D60 3.08543 0.00001 0.00238 0.00253 0.00491 3.09034 D61 -1.10208 0.00002 0.00232 0.00306 0.00538 -1.09669 D62 0.99314 -0.00003 0.00170 0.00284 0.00453 0.99767 D63 2.25776 0.00006 0.00281 -0.02109 -0.01827 2.23949 D64 -0.88635 0.00009 0.00793 -0.01484 -0.00691 -0.89326 D65 -1.87753 -0.00000 0.00205 -0.02260 -0.02057 -1.89810 D66 1.26154 0.00003 0.00716 -0.01636 -0.00921 1.25234 D67 0.20357 0.00003 0.00226 -0.01933 -0.01708 0.18649 D68 -2.94054 0.00007 0.00737 -0.01309 -0.00572 -2.94626 D69 -0.00702 -0.00007 -0.00136 0.00010 -0.00126 -0.00828 D70 -3.14024 -0.00006 -0.00142 -0.00145 -0.00286 3.14008 D71 3.11635 -0.00002 -0.00090 -0.00229 -0.00320 3.11315 D72 -0.01687 -0.00001 -0.00096 -0.00384 -0.00481 -0.02167 D73 3.01029 0.00001 -0.00137 0.00183 0.00046 3.01075 D74 -0.13204 0.00001 -0.00063 0.00293 0.00230 -0.12974 D75 -0.14010 -0.00001 -0.00129 0.00345 0.00216 -0.13794 D76 3.00075 -0.00000 -0.00055 0.00455 0.00400 3.00475 D77 3.13640 0.00001 0.00066 0.00157 0.00223 3.13863 D78 -0.01645 0.00002 0.00107 0.00151 0.00258 -0.01387 D79 -0.00446 0.00000 -0.00007 0.00049 0.00042 -0.00405 D80 3.12588 0.00001 0.00034 0.00042 0.00077 3.12664 D81 -3.13781 -0.00001 -0.00095 -0.00182 -0.00277 -3.14058 D82 -0.00244 -0.00001 -0.00049 -0.00129 -0.00177 -0.00421 D83 0.00306 -0.00000 -0.00023 -0.00074 -0.00098 0.00208 D84 3.13843 -0.00000 0.00023 -0.00021 0.00002 3.13845 D85 0.00271 0.00000 0.00036 0.00017 0.00053 0.00324 D86 3.13928 0.00000 0.00022 0.00001 0.00022 3.13950 D87 -3.12778 -0.00001 -0.00005 0.00023 0.00019 -3.12759 D88 0.00880 -0.00001 -0.00019 0.00008 -0.00012 0.00868 D89 3.14064 -0.00001 -0.00032 -0.00058 -0.00090 3.13974 D90 0.00051 -0.00001 -0.00036 -0.00058 -0.00094 -0.00043 D91 0.00404 -0.00001 -0.00017 -0.00042 -0.00059 0.00345 D92 -3.13609 -0.00001 -0.00021 -0.00042 -0.00063 -3.13672 D93 3.14117 0.00001 0.00002 0.00033 0.00035 3.14152 D94 0.00161 0.00001 0.00003 -0.00000 0.00002 0.00164 D95 -0.00189 0.00001 0.00006 0.00032 0.00038 -0.00150 D96 -3.14144 0.00001 0.00007 -0.00001 0.00006 -3.14138 D97 0.00007 -0.00000 0.00024 0.00034 0.00058 0.00065 D98 -3.13526 -0.00001 -0.00024 -0.00019 -0.00042 -3.13568 D99 3.13962 0.00000 0.00023 0.00067 0.00091 3.14052 D100 0.00429 -0.00000 -0.00024 0.00014 -0.00010 0.00419 D101 -3.11947 0.00000 -0.00054 -0.00297 -0.00351 -3.12298 D102 0.01965 0.00001 -0.00022 -0.00275 -0.00297 0.01668 D103 -0.00448 0.00003 0.00108 -0.00205 -0.00097 -0.00545 D104 3.13464 0.00003 0.00140 -0.00182 -0.00043 3.13421 D105 -0.00142 0.00006 0.00133 0.00506 0.00639 0.00497 D106 3.11952 -0.00001 -0.00024 0.00287 0.00262 3.12215 D107 -3.11590 0.00004 -0.00033 0.00413 0.00379 -3.11211 D108 0.00504 -0.00003 -0.00191 0.00193 0.00003 0.00507 D109 -3.14149 -0.00001 -0.00060 0.00085 0.00024 -3.14125 D110 0.00091 -0.00000 0.00025 0.00039 0.00064 0.00155 D111 0.00259 -0.00001 -0.00092 0.00062 -0.00030 0.00229 D112 -3.13820 -0.00001 -0.00007 0.00016 0.00009 -3.13810 D113 -3.13837 -0.00001 0.00002 0.00105 0.00107 -3.13731 D114 0.00040 -0.00000 0.00036 -0.00040 -0.00004 0.00036 D115 0.00241 -0.00001 -0.00084 0.00151 0.00067 0.00308 D116 3.14118 -0.00001 -0.00050 0.00007 -0.00043 3.14075 D117 -0.00195 0.00000 0.00005 -0.00164 -0.00159 -0.00353 D118 3.13576 -0.00001 0.00011 -0.00226 -0.00216 3.13360 D119 -3.14069 -0.00000 -0.00029 -0.00018 -0.00046 -3.14115 D120 -0.00298 -0.00002 -0.00023 -0.00080 -0.00104 -0.00402 D121 3.11939 -0.00005 -0.00020 -0.00225 -0.00246 3.11694 D122 -0.00183 0.00002 0.00135 -0.00008 0.00127 -0.00055 D123 -0.01840 -0.00004 -0.00026 -0.00164 -0.00190 -0.02030 D124 -3.13962 0.00004 0.00130 0.00053 0.00183 -3.13779 Item Value Threshold Converged? Maximum Force 0.000453 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.561621 0.000006 NO RMS Displacement 0.070627 0.000004 NO Predicted change in Energy=-8.548969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.878644 8.158016 6.750613 2 9 0 -1.827793 10.919051 2.972287 3 9 0 2.410702 9.362794 -0.040225 4 8 0 1.176754 8.338813 4.477436 5 7 0 1.076984 11.286054 4.956507 6 7 0 2.353021 11.058651 5.363649 7 7 0 2.229635 12.961880 4.121346 8 7 0 -0.471976 7.295015 6.521475 9 7 0 3.557214 3.943971 12.065431 10 6 0 2.993637 12.093689 4.835968 11 6 0 1.029110 12.414045 4.217437 12 6 0 0.017909 10.335370 5.211894 13 6 0 0.042820 9.137719 4.226214 14 6 0 -1.265110 8.297433 4.405304 15 6 0 -1.257646 7.069815 3.495660 16 6 0 -1.419406 7.883798 5.839192 17 6 0 -2.141849 7.430257 8.114446 18 6 0 -0.858758 7.032909 7.818735 19 6 0 2.800903 4.472244 11.346801 20 6 0 0.076489 6.376969 8.733832 21 6 0 -0.220713 6.233754 10.099055 22 6 0 0.665564 5.609825 10.958435 23 6 0 1.884284 5.113104 10.466504 24 6 0 2.194425 5.252978 9.104891 25 6 0 1.297991 5.877422 8.254222 26 6 0 0.162582 9.635320 2.795004 27 6 0 1.247239 9.261090 1.999994 28 6 0 1.353002 9.741650 0.703419 29 6 0 0.413548 10.596422 0.146322 30 6 0 -0.669207 10.981708 0.929238 31 6 0 -0.772089 10.499294 2.223680 32 1 0 4.056495 12.227792 4.983996 33 1 0 0.107234 12.788487 3.793244 34 1 0 1.010512 7.885245 5.323171 35 1 0 -2.112414 8.936546 4.139131 36 1 0 -2.689980 7.320950 9.039130 37 1 0 -1.151746 6.623307 10.498187 38 1 0 0.426463 5.506505 12.011390 39 1 0 3.135149 4.869605 8.723932 40 1 0 1.534925 5.980775 7.200958 41 1 0 2.002838 8.597648 2.401151 42 1 0 0.531468 10.951435 -0.870878 43 1 0 -1.431034 11.653409 0.550714 44 1 0 -0.930974 10.871243 5.147541 45 1 0 0.134811 9.963943 6.232655 46 1 0 -0.388454 6.443731 3.710690 47 1 0 -2.159951 6.473254 3.645252 48 1 0 -1.215323 7.368074 2.444929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796180 0.000000 3 F 8.691615 5.427892 0.000000 4 O 4.652556 4.236792 4.793791 0.000000 5 N 5.352610 3.536885 5.517706 2.987590 0.000000 6 N 6.140657 4.818434 5.664019 3.092975 1.358582 7 N 7.488970 4.685746 5.504987 4.754798 2.198747 8 N 2.566968 5.250581 7.459320 2.825937 4.558157 9 N 9.350173 12.662358 13.312590 9.086193 10.516394 10 C 7.323871 5.300875 5.619151 4.186730 2.083354 11 C 6.308828 3.456487 5.417252 4.086186 1.349400 12 C 3.936820 2.960260 5.852873 2.422517 1.445912 13 C 3.983386 2.871353 4.884673 1.409670 2.493626 14 C 2.850158 3.040235 5.865946 2.443279 3.836807 15 C 3.795594 3.926271 5.587220 2.915570 5.035995 16 C 1.742200 4.195078 7.171102 2.966726 4.311199 17 C 1.712466 6.221906 9.537248 5.006640 5.933013 18 C 2.546898 6.287224 8.825021 4.124679 5.479845 19 C 8.183344 11.537705 12.398956 8.048379 9.499251 20 C 3.979711 7.579722 9.557603 4.814179 6.274415 21 C 4.688225 8.679029 10.932532 6.163343 7.324996 22 C 6.063040 9.908747 11.751630 7.050676 8.271154 23 C 6.764970 10.180953 11.345851 6.839205 8.313670 24 C 6.302214 9.267764 10.028485 5.654323 7.406468 25 C 4.990615 7.942757 9.065529 4.509685 6.338539 26 C 5.203685 2.375077 3.628614 2.353732 2.869347 27 C 6.388119 3.626295 2.350848 2.644481 3.587539 28 C 7.548727 4.080624 1.347319 4.030164 4.533225 29 C 7.771809 3.621295 2.354839 4.943463 4.904449 30 C 6.836904 2.349531 3.612006 4.793973 4.400080 31 C 5.514733 1.360559 4.067808 3.680365 3.392110 32 H 8.232872 6.354890 6.013289 4.865559 3.124918 33 H 6.253220 2.813022 5.633545 4.627266 2.133284 34 H 4.151811 4.773532 5.736698 0.973975 3.421164 35 H 2.830734 2.317943 6.173111 3.360114 4.044818 36 H 2.444091 7.106073 10.612293 6.066030 6.824945 37 H 4.402479 8.691928 11.456612 6.679395 7.577510 38 H 6.754999 10.774168 12.808185 8.083648 9.143180 39 H 7.132555 9.711231 9.875425 5.822666 7.720126 40 H 4.941941 7.319570 8.039886 3.620249 5.778690 41 H 6.552859 4.515401 2.590776 2.249526 3.822902 42 H 8.804498 4.509666 2.597169 5.987207 5.862421 43 H 7.263064 2.561389 4.511660 5.762487 5.082924 44 H 3.704709 2.353359 6.352569 3.362255 2.059237 45 H 3.551136 3.923525 6.700007 2.609117 2.065000 46 H 4.287301 4.758720 5.515938 2.574706 5.210342 47 H 3.605302 4.508693 6.543933 3.912345 5.946443 48 H 4.682900 3.641794 4.827314 3.285643 5.187800 6 7 8 9 10 6 N 0.000000 7 N 2.276141 0.000000 8 N 4.846249 6.721062 0.000000 9 N 9.847977 12.091057 7.628848 0.000000 10 C 1.326703 1.359462 6.154566 10.908743 0.000000 11 C 2.214415 1.323109 5.810879 11.820511 2.084364 12 C 2.449267 3.602718 3.346453 10.017367 3.476775 13 C 3.212595 4.406514 2.988109 10.038890 4.221005 14 C 4.651195 5.835318 2.472262 10.044152 5.721360 15 C 5.695359 6.875249 3.134254 10.314783 6.716335 16 C 4.953487 6.484860 1.307592 8.891290 6.180986 17 C 6.398124 8.102690 2.311779 7.761688 7.672630 18 C 5.705224 7.639474 1.378834 6.861252 7.024910 19 C 8.909516 11.162772 6.477928 1.169405 10.025694 20 C 6.201522 8.322987 2.457264 5.397637 7.508927 21 C 7.233797 9.327642 3.740119 4.835543 8.507114 22 C 7.989922 10.160946 4.880623 3.515985 9.216563 23 C 7.849100 10.098691 5.086841 2.592709 9.036712 24 C 6.908538 9.179550 4.237175 3.512192 8.102949 25 C 6.026080 8.254585 2.853905 4.834008 7.293947 26 C 3.663581 4.134960 4.445928 11.395430 4.268956 27 C 3.970913 4.377337 5.221584 11.615540 4.372216 28 C 4.944923 4.777089 6.570110 12.944766 5.030082 29 C 5.585312 4.969344 7.233672 14.007245 5.558007 30 C 5.366915 4.744883 6.701023 13.834998 5.469503 31 C 4.465266 4.321553 5.369219 12.592665 4.852509 32 H 2.100679 2.149527 6.870457 10.909524 1.081463 33 H 3.240688 2.154601 6.160921 12.591938 3.146639 34 H 3.445936 5.357506 1.995514 8.214463 4.677730 35 H 5.093415 5.920897 3.325841 10.949736 6.043583 36 H 7.274024 8.955853 3.355413 7.719451 8.529309 37 H 7.636698 9.606006 4.089929 5.639983 8.897753 38 H 8.873016 11.003946 5.843383 3.499433 10.073136 39 H 7.085726 9.353537 4.872862 3.492930 8.205101 40 H 5.461668 7.661753 2.493307 5.648126 6.714815 41 H 3.867242 4.696491 4.979822 10.838409 4.374051 42 H 6.496066 5.643400 8.308020 15.020246 6.319423 43 H 6.151191 5.278447 7.454218 14.727755 6.175351 44 H 3.296429 3.925976 3.858469 10.769779 4.122380 45 H 2.621834 4.222978 2.752232 9.053960 3.828765 46 H 5.616533 7.036284 2.938056 9.571771 6.680331 47 H 6.659254 7.848401 3.434706 10.487262 7.717938 48 H 5.905283 6.780028 4.144409 11.271896 6.764899 11 12 13 14 15 11 C 0.000000 12 C 2.516418 0.000000 13 C 3.421573 1.551307 0.000000 14 C 4.716486 2.539668 1.564875 0.000000 15 C 5.857561 3.903377 2.549735 1.527925 0.000000 16 C 5.398931 2.910255 2.512393 1.500311 2.486137 17 C 7.076709 4.639941 4.775621 3.908759 4.716452 18 C 6.744630 4.297723 4.260197 3.662738 4.341596 19 C 10.818470 8.930756 8.948544 8.907800 9.211928 20 C 7.599447 5.298719 5.285971 4.921810 5.449623 21 C 8.622731 6.384712 6.556884 6.145595 6.736398 22 C 9.584917 7.468130 7.626050 7.341271 7.843680 23 C 9.648103 7.639787 7.650472 7.536363 7.892598 24 C 8.747917 6.761905 6.597128 6.582036 6.832361 25 C 7.687352 5.546862 5.331964 5.219206 5.531455 26 C 3.239676 2.520389 1.519972 2.534031 3.014927 27 C 3.860798 3.603003 2.534147 3.609162 3.648720 28 C 4.426615 4.739337 3.806756 4.758595 4.663775 29 C 4.500739 5.087700 4.348652 5.122712 5.142754 30 C 3.968390 4.385318 3.844129 4.432095 4.715474 31 C 3.299342 3.095221 2.555016 3.138590 3.689855 32 H 3.128476 4.465800 5.121755 6.640940 7.553805 33 H 1.081666 2.835194 3.676917 4.735769 5.886821 34 H 4.661869 2.645894 1.925729 2.488138 3.024775 35 H 4.687036 2.765105 2.166354 1.094184 2.151597 36 H 7.938512 5.573789 5.825204 4.945312 5.731030 37 H 8.816836 6.564480 6.861989 6.319712 7.017547 38 H 10.431826 8.349731 8.598945 8.276668 8.820307 39 H 9.036729 7.205982 6.928835 7.054277 7.174427 40 H 7.109445 5.021973 4.587131 4.585060 4.765889 41 H 4.337272 3.854853 2.732069 3.845288 3.763374 42 H 5.317690 6.135421 5.432191 6.173291 6.110202 43 H 4.480595 5.056012 4.691508 5.113509 5.450882 44 H 2.662191 1.091641 2.191398 2.699456 4.157678 45 H 3.296040 1.092510 2.171846 2.841873 4.219722 46 H 6.157185 4.190895 2.776568 2.165000 1.092572 47 H 6.766868 4.702487 3.505580 2.169343 1.091978 48 H 5.800094 4.240496 2.808477 2.170082 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429898 0.000000 18 C 2.226417 1.375374 0.000000 19 C 7.731977 6.605207 5.691869 0.000000 20 C 3.589871 2.532603 1.463675 4.228241 0.000000 21 C 4.722917 3.010159 2.499122 3.713482 1.404520 22 C 5.977014 4.391334 3.769143 2.450427 2.425774 23 C 6.324802 5.206834 4.268560 1.423312 2.804929 24 C 5.535863 4.952252 3.760888 2.450209 2.426251 25 C 4.152369 3.776683 2.485230 3.714473 1.404151 26 C 3.851960 6.202353 5.749223 10.332054 6.774507 27 C 4.873127 7.226645 6.577064 10.616484 7.418448 28 C 6.124869 8.513510 7.928234 11.964307 8.799891 29 C 6.567101 8.946824 8.554725 12.986753 9.574065 30 C 5.853844 8.149153 7.943180 12.764811 9.092379 31 C 4.509076 6.782062 6.582400 11.503172 7.752143 32 H 7.041813 8.440115 7.693002 10.109913 8.008361 33 H 5.529240 7.241670 7.089739 11.553007 8.094313 34 H 2.484106 4.235046 3.232412 7.151098 3.844464 35 H 2.116304 4.251223 4.328391 9.799040 5.696841 36 H 3.488661 1.080479 2.219392 6.602293 2.938989 37 H 4.833913 2.704384 2.726367 4.579373 2.163838 38 H 6.866934 5.048091 4.643280 2.673825 3.409190 39 H 6.176654 5.897043 4.631474 2.673773 3.409933 40 H 3.768816 4.056369 2.686700 4.589813 2.152605 41 H 4.903209 7.154228 6.323556 9.883346 6.981767 42 H 7.631602 10.014059 9.633118 14.014348 10.648155 43 H 6.494467 8.691968 8.631376 13.639426 9.852759 44 H 3.105121 4.702035 4.676891 9.659448 5.837377 45 H 2.626291 3.891514 3.477613 7.963749 4.373290 46 H 2.768967 4.841559 4.176644 8.506995 5.045055 47 H 2.711349 4.570544 4.407298 9.376992 5.559188 48 H 3.439279 5.745062 5.396041 10.186227 6.496257 21 22 23 24 25 21 C 0.000000 22 C 1.383223 0.000000 23 C 2.412859 1.404994 0.000000 24 C 2.789835 2.429070 1.403475 0.000000 25 C 2.415956 2.790043 2.412905 1.384616 0.000000 26 C 8.066396 9.115877 9.070094 7.946571 6.724137 27 C 8.770088 9.691426 9.449518 8.212288 7.111059 28 C 10.151842 11.077450 10.817741 9.562473 8.482330 29 C 10.885406 11.909301 11.778624 10.582054 9.422805 30 C 10.335848 11.455284 11.485654 10.385569 9.142155 31 C 8.973315 10.112848 10.198603 9.147410 7.874921 32 H 8.965871 9.538859 9.240951 8.312467 7.657083 33 H 9.101391 10.157995 10.324814 9.452717 8.311501 34 H 5.201193 6.087095 5.907801 4.757298 3.564416 35 H 6.812071 8.080045 8.404043 7.535005 6.158172 36 H 2.898744 4.227452 5.275971 5.304549 4.313208 37 H 1.085302 2.131101 3.391047 3.875040 3.404840 38 H 2.145868 1.084693 2.160250 3.411407 3.874719 39 H 3.874749 3.411712 2.158822 1.084927 2.147433 40 H 3.397828 3.874536 3.396865 2.142333 1.084521 41 H 8.354035 9.162013 8.786695 7.494241 6.492679 42 H 11.965021 12.980117 12.823901 11.608351 10.469032 43 H 11.045739 12.216435 12.332469 11.281995 10.007680 44 H 6.821164 7.999872 8.329058 7.549413 6.289516 45 H 5.384214 6.447715 6.672088 5.889392 4.705250 46 H 6.394016 7.371307 7.250995 6.098079 4.879395 47 H 6.743113 7.887438 8.045826 7.089240 5.792667 48 H 7.801383 8.894321 8.890338 7.775288 6.502821 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.408969 1.386806 0.000000 29 C 2.828819 2.431924 1.386927 0.000000 30 C 2.446572 2.789232 2.382870 1.390598 0.000000 31 C 1.395161 2.379259 2.720520 2.393864 1.385239 32 H 5.164799 5.059398 5.640311 6.271804 6.350279 33 H 3.307871 4.117996 4.514662 4.266031 3.474168 34 H 3.189573 3.604510 4.990556 5.874233 5.631712 35 H 2.733235 3.996062 4.945849 5.007814 4.070497 36 H 7.244483 8.295496 9.575466 9.972092 9.124418 37 H 8.374886 9.215873 10.579948 11.198075 10.525838 38 H 10.102402 10.723741 12.110538 12.910742 12.409368 39 H 8.167030 8.249890 9.552041 10.666721 10.610757 40 H 5.886549 6.155750 7.509680 8.504679 8.318774 41 H 2.149052 1.082595 2.147865 3.406640 3.871705 42 H 3.912407 3.407566 2.148700 1.083806 2.164015 43 H 3.413083 3.872564 3.380681 2.164079 1.083902 44 H 2.873639 4.152620 5.122767 5.186083 4.227860 45 H 3.453435 4.432485 5.666203 6.125453 5.459718 46 H 3.365763 3.679604 4.790889 5.531073 5.329965 47 H 4.014442 4.699771 5.628289 5.988817 5.470394 48 H 2.676113 3.137784 3.906791 4.284746 3.956503 31 32 33 34 35 31 C 0.000000 32 H 5.824283 0.000000 33 H 2.911554 4.162803 0.000000 34 H 4.429195 5.315145 5.215205 0.000000 35 H 2.812047 7.042836 4.459139 3.501407 0.000000 36 H 7.760833 9.275566 8.076984 5.274506 5.191697 37 H 9.145211 9.430924 9.195147 5.748794 6.834584 38 H 11.052771 10.379648 10.984857 7.122625 8.954526 39 H 9.445273 8.305354 9.807580 5.017304 8.068291 40 H 7.107224 7.092140 7.745693 2.725454 5.604859 41 H 3.368676 4.905766 4.805660 3.167085 4.480037 42 H 3.388212 6.952298 5.030783 6.928005 6.012494 43 H 2.136587 7.077915 3.764130 6.552599 4.552182 44 H 2.951703 5.171249 2.566674 3.566006 2.481077 45 H 4.144991 4.697209 3.732229 2.432077 3.238581 46 H 4.336585 7.405014 6.364625 2.575881 3.061001 47 H 4.489546 8.576196 6.711497 3.854993 2.512764 48 H 3.170165 7.606299 5.740034 3.675062 2.476933 36 37 38 39 40 36 H 0.000000 37 H 2.231976 0.000000 38 H 4.673196 2.455153 0.000000 39 H 6.327761 4.959932 4.306971 0.000000 40 H 4.798413 4.301485 4.959221 2.472825 0.000000 41 H 8.228928 8.911308 10.217475 7.426842 5.486812 42 H 11.034781 12.280942 13.986104 11.654535 9.532519 43 H 9.612926 11.150432 13.137040 11.561640 9.230462 44 H 5.553661 6.835431 8.816772 8.083538 5.849261 45 H 4.779241 5.568647 7.303943 6.415665 4.331692 46 H 5.870162 6.832641 8.393098 6.326630 4.011943 47 H 5.485748 6.928326 8.810017 7.510177 5.151475 48 H 6.757241 8.087872 9.883221 8.037090 5.666416 41 42 43 44 45 41 H 0.000000 42 H 4.290853 0.000000 43 H 4.955126 2.522917 0.000000 44 H 4.617266 6.194072 4.689633 0.000000 45 H 4.476239 7.182804 6.131119 1.771035 0.000000 46 H 3.474554 6.492797 6.181680 4.686335 4.361881 47 H 4.836285 6.906032 6.077951 4.807241 4.913807 48 H 3.445335 5.185204 4.690275 4.433639 4.786258 46 47 48 46 H 0.000000 47 H 1.772951 0.000000 48 H 1.772081 1.770254 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415571 0.0698402 0.0647590 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.4335542139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.001223 -0.001474 0.004143 Rot= 1.000000 0.000251 0.000384 0.000237 Ang= 0.06 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2422 2214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2749 403. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28972960 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018799 -0.000111736 -0.000094723 2 9 0.000341915 0.000020117 0.000061925 3 9 0.000463613 -0.000187874 -0.000323953 4 8 0.000453332 -0.000048902 -0.000204600 5 7 0.000108626 0.000922344 0.000589948 6 7 0.000198703 -0.000359804 -0.000057793 7 7 0.000249592 0.000216952 -0.000100628 8 7 -0.000227054 0.000136869 0.000049029 9 7 -0.000181557 0.000106579 0.000100519 10 6 -0.000412023 0.000045023 -0.000047218 11 6 -0.000119882 -0.000537421 0.000047267 12 6 0.000011796 -0.000510257 -0.000359983 13 6 -0.000490471 0.000175336 -0.000351170 14 6 0.000256231 0.000111527 0.000035620 15 6 0.000030882 0.000041561 0.000155951 16 6 0.000150832 0.000032986 -0.000043759 17 6 -0.000039307 -0.000011403 -0.000255406 18 6 0.000206615 -0.000178496 0.000216756 19 6 0.000479409 -0.000263548 -0.000169069 20 6 0.000127995 -0.000031358 -0.000037521 21 6 0.000039138 0.000019162 -0.000283744 22 6 0.000292340 -0.000093994 -0.000169076 23 6 -0.000352248 0.000126945 0.000233413 24 6 0.000033725 -0.000058090 0.000186545 25 6 -0.000386291 0.000200487 0.000123940 26 6 -0.000061468 -0.000247416 -0.000029761 27 6 0.000117682 -0.000056331 -0.000054268 28 6 -0.000810872 0.000346434 0.000571145 29 6 0.000393739 -0.000127361 -0.000225912 30 6 -0.000045863 -0.000064055 0.000133338 31 6 -0.000367351 0.000037763 0.000082723 32 1 0.000007216 0.000020369 -0.000014427 33 1 -0.000094420 0.000139708 -0.000069043 34 1 -0.000100753 -0.000192062 0.000303103 35 1 0.000006424 0.000172125 0.000029762 36 1 0.000021531 0.000063555 -0.000009763 37 1 -0.000044299 0.000014911 0.000008380 38 1 0.000056995 -0.000017410 -0.000021968 39 1 -0.000066930 0.000000571 0.000059958 40 1 -0.000006031 -0.000009734 -0.000003157 41 1 0.000013922 0.000023341 -0.000026793 42 1 -0.000056808 0.000020299 0.000031792 43 1 -0.000004362 0.000017417 -0.000029258 44 1 -0.000098120 0.000130948 -0.000067654 45 1 0.000069860 0.000027750 0.000019308 46 1 -0.000062604 -0.000027819 -0.000023514 47 1 -0.000122452 -0.000075520 -0.000008433 48 1 0.000000257 0.000039511 0.000042171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922344 RMS 0.000217758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693325 RMS 0.000133112 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.08D-04 DEPred=-8.55D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 8.0469D-01 8.3959D-01 Trust test= 1.27D+00 RLast= 2.80D-01 DXMaxT set to 8.05D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00377 0.00521 0.00647 0.00892 Eigenvalues --- 0.00934 0.01193 0.01273 0.01518 0.01606 Eigenvalues --- 0.01733 0.01821 0.01831 0.01946 0.02050 Eigenvalues --- 0.02059 0.02106 0.02125 0.02133 0.02159 Eigenvalues --- 0.02174 0.02176 0.02191 0.02202 0.02209 Eigenvalues --- 0.02218 0.02230 0.02238 0.02243 0.02256 Eigenvalues --- 0.02259 0.02326 0.02424 0.02447 0.02499 Eigenvalues --- 0.02698 0.03060 0.04200 0.04465 0.05007 Eigenvalues --- 0.05208 0.05395 0.05586 0.05627 0.05896 Eigenvalues --- 0.06003 0.07178 0.08001 0.09646 0.12599 Eigenvalues --- 0.15761 0.15838 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16140 0.16190 0.17851 Eigenvalues --- 0.18249 0.18979 0.20263 0.22002 0.22362 Eigenvalues --- 0.22617 0.22863 0.23365 0.23549 0.23787 Eigenvalues --- 0.23926 0.24464 0.24594 0.24962 0.24977 Eigenvalues --- 0.25001 0.25016 0.25297 0.25555 0.26587 Eigenvalues --- 0.28118 0.29001 0.29535 0.29670 0.30193 Eigenvalues --- 0.31477 0.33440 0.34340 0.34377 0.34486 Eigenvalues --- 0.34549 0.34665 0.34849 0.35080 0.35271 Eigenvalues --- 0.35395 0.35437 0.35485 0.35529 0.35621 Eigenvalues --- 0.35710 0.35859 0.36005 0.36340 0.36860 Eigenvalues --- 0.38735 0.40003 0.41435 0.41875 0.42282 Eigenvalues --- 0.43230 0.43418 0.44466 0.45166 0.46335 Eigenvalues --- 0.46677 0.46720 0.46912 0.47178 0.47342 Eigenvalues --- 0.47757 0.48060 0.49210 0.50432 0.51690 Eigenvalues --- 0.52906 0.53530 0.54718 0.58555 0.62175 Eigenvalues --- 0.63417 0.67441 1.22322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.15766251D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24171 0.83149 1.41805 -2.00000 0.13004 RFO-DIIS coefs: 0.10739 0.16006 0.14609 -0.03482 0.00000 Iteration 1 RMS(Cart)= 0.07981978 RMS(Int)= 0.00252919 Iteration 2 RMS(Cart)= 0.00430518 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00016 -0.00030 0.00070 0.00040 3.29268 R2 3.23609 -0.00009 -0.00028 0.00015 -0.00013 3.23596 R3 2.57108 -0.00023 -0.00112 0.00231 0.00119 2.57227 R4 2.54606 0.00060 0.00091 -0.00141 -0.00050 2.54556 R5 2.66389 0.00044 0.00086 -0.00106 -0.00020 2.66369 R6 1.84055 0.00037 0.00060 -0.00120 -0.00060 1.83994 R7 2.56735 -0.00000 0.00048 -0.00094 -0.00046 2.56689 R8 2.55000 -0.00017 -0.00057 0.00089 0.00033 2.55032 R9 2.73238 0.00019 0.00095 -0.00179 -0.00084 2.73154 R10 2.50710 0.00006 -0.00022 0.00060 0.00038 2.50749 R11 2.56901 -0.00005 -0.00014 0.00051 0.00037 2.56938 R12 2.50031 0.00009 0.00073 -0.00104 -0.00032 2.50000 R13 2.47099 0.00001 -0.00017 0.00052 0.00035 2.47134 R14 2.60562 0.00009 0.00022 -0.00032 -0.00010 2.60552 R15 2.20985 -0.00011 -0.00006 0.00031 0.00025 2.21010 R16 2.04367 0.00001 0.00008 -0.00014 -0.00006 2.04361 R17 2.04405 0.00016 0.00016 -0.00044 -0.00027 2.04378 R18 2.93155 0.00004 -0.00110 0.00344 0.00234 2.93388 R19 2.06290 0.00015 0.00019 -0.00086 -0.00067 2.06224 R20 2.06455 0.00002 -0.00022 0.00019 -0.00002 2.06452 R21 2.95719 -0.00026 -0.00165 0.00464 0.00299 2.96018 R22 2.87233 -0.00025 0.00038 -0.00046 -0.00008 2.87225 R23 2.88736 -0.00008 0.00061 -0.00160 -0.00099 2.88637 R24 2.83518 -0.00009 0.00023 0.00003 0.00026 2.83544 R25 2.06771 0.00009 -0.00017 0.00018 0.00002 2.06772 R26 2.06466 -0.00004 0.00013 -0.00029 -0.00016 2.06450 R27 2.06354 0.00014 0.00001 -0.00026 -0.00025 2.06329 R28 2.06559 -0.00003 0.00005 -0.00001 0.00004 2.06563 R29 2.59908 0.00001 -0.00004 0.00008 0.00004 2.59912 R30 2.04181 -0.00003 0.00006 -0.00006 -0.00000 2.04181 R31 2.76595 -0.00000 -0.00033 0.00055 0.00021 2.76616 R32 2.68967 0.00022 0.00006 -0.00066 -0.00061 2.68906 R33 2.65416 -0.00018 0.00005 0.00027 0.00032 2.65448 R34 2.65346 -0.00035 -0.00008 0.00074 0.00066 2.65412 R35 2.61391 0.00019 -0.00009 -0.00003 -0.00012 2.61379 R36 2.05092 0.00005 0.00003 -0.00027 -0.00024 2.05068 R37 2.65505 -0.00030 0.00001 0.00051 0.00051 2.65557 R38 2.04977 -0.00003 0.00004 -0.00012 -0.00007 2.04970 R39 2.65218 -0.00016 0.00002 0.00028 0.00031 2.65249 R40 2.61654 0.00019 -0.00006 -0.00015 -0.00020 2.61634 R41 2.05021 -0.00008 0.00002 0.00000 0.00003 2.05024 R42 2.04945 -0.00000 0.00003 -0.00006 -0.00003 2.04941 R43 2.63789 -0.00005 0.00006 0.00007 0.00014 2.63803 R44 2.63647 -0.00009 0.00058 -0.00170 -0.00113 2.63535 R45 2.62068 -0.00015 -0.00013 0.00039 0.00026 2.62095 R46 2.04581 -0.00001 -0.00013 0.00026 0.00013 2.04594 R47 2.62091 -0.00018 -0.00032 0.00081 0.00050 2.62141 R48 2.62785 0.00017 0.00018 -0.00051 -0.00033 2.62752 R49 2.04810 -0.00003 -0.00009 0.00022 0.00013 2.04823 R50 2.61772 0.00000 0.00011 -0.00025 -0.00015 2.61757 R51 2.04828 0.00002 0.00003 -0.00014 -0.00011 2.04817 A1 1.56017 -0.00001 0.00023 -0.00012 0.00012 1.56029 A2 1.85602 -0.00004 0.00002 -0.00070 -0.00068 1.85534 A3 1.91493 0.00018 -0.00034 0.00085 0.00049 1.91542 A4 2.12348 0.00015 -0.00239 0.00661 0.00417 2.12765 A5 2.24001 -0.00034 0.00371 -0.01028 -0.00660 2.23341 A6 1.77598 -0.00027 0.00070 -0.00116 -0.00046 1.77552 A7 1.77963 -0.00018 0.00044 -0.00055 -0.00012 1.77951 A8 1.95332 0.00008 0.00003 -0.00052 -0.00049 1.95283 A9 2.02188 0.00025 -0.00069 0.00090 0.00021 2.02209 A10 2.11397 -0.00010 0.00025 -0.00032 -0.00007 2.11390 A11 2.14728 -0.00015 0.00045 -0.00058 -0.00013 2.14715 A12 1.93232 0.00002 -0.00011 -0.00006 -0.00016 1.93216 A13 2.13459 0.00008 0.00202 -0.00520 -0.00318 2.13141 A14 2.21617 -0.00010 -0.00194 0.00530 0.00336 2.21953 A15 1.96451 0.00069 -0.00049 0.00215 0.00165 1.96616 A16 1.87916 -0.00036 0.00386 -0.01111 -0.00725 1.87191 A17 1.88618 -0.00016 -0.00550 0.01493 0.00942 1.89560 A18 1.93422 -0.00015 0.00060 -0.00130 -0.00071 1.93351 A19 1.90654 -0.00017 0.00082 -0.00218 -0.00136 1.90517 A20 1.89123 0.00012 0.00062 -0.00230 -0.00168 1.88955 A21 1.91475 0.00010 -0.00131 0.00400 0.00270 1.91745 A22 1.92581 0.00014 0.00169 -0.00311 -0.00142 1.92439 A23 1.86498 -0.00006 0.00044 -0.00003 0.00041 1.86539 A24 1.90542 -0.00027 0.00043 -0.00248 -0.00204 1.90338 A25 1.92496 0.00015 -0.00146 0.00364 0.00217 1.92713 A26 1.92773 -0.00004 0.00019 -0.00189 -0.00171 1.92602 A27 1.93822 0.00011 0.00024 -0.00041 -0.00017 1.93805 A28 1.92130 0.00027 0.00379 -0.00742 -0.00363 1.91768 A29 1.88151 -0.00019 -0.00049 0.00027 -0.00022 1.88130 A30 1.92621 -0.00025 -0.00202 0.00539 0.00338 1.92959 A31 1.90525 0.00007 -0.00085 0.00102 0.00017 1.90543 A32 1.89008 -0.00001 -0.00072 0.00113 0.00041 1.89049 A33 1.92530 0.00009 -0.00034 0.00113 0.00080 1.92610 A34 1.93194 0.00002 0.00002 -0.00058 -0.00056 1.93137 A35 1.93183 -0.00009 0.00057 -0.00123 -0.00066 1.93117 A36 1.89372 -0.00004 -0.00018 0.00034 0.00016 1.89389 A37 1.89099 0.00001 0.00010 0.00007 0.00017 1.89116 A38 1.88888 0.00001 -0.00017 0.00029 0.00011 1.88900 A39 1.98754 0.00000 -0.00011 0.00014 0.00004 1.98757 A40 2.14448 -0.00037 -0.00090 0.00211 0.00121 2.14569 A41 2.15114 0.00037 0.00103 -0.00233 -0.00130 2.14984 A42 1.93150 0.00014 -0.00013 -0.00019 -0.00032 1.93118 A43 2.10169 -0.00009 -0.00003 0.00007 0.00003 2.10172 A44 2.24983 -0.00005 0.00019 0.00004 0.00023 2.25006 A45 1.99222 -0.00021 -0.00004 0.00070 0.00066 1.99288 A46 2.08767 0.00021 0.00016 -0.00061 -0.00045 2.08722 A47 2.20328 0.00000 -0.00012 -0.00008 -0.00020 2.20308 A48 2.11554 0.00005 -0.00015 0.00003 -0.00011 2.11543 A49 2.09641 0.00009 0.00009 -0.00041 -0.00031 2.09609 A50 2.07124 -0.00013 0.00005 0.00037 0.00043 2.07166 A51 2.11101 0.00006 -0.00008 -0.00013 -0.00021 2.11079 A52 2.09717 -0.00004 0.00029 -0.00019 0.00010 2.09727 A53 2.07496 -0.00002 -0.00021 0.00032 0.00012 2.07508 A54 2.09177 0.00010 0.00004 -0.00048 -0.00044 2.09133 A55 2.09999 0.00000 -0.00019 0.00002 -0.00018 2.09981 A56 2.09142 -0.00010 0.00015 0.00046 0.00061 2.09203 A57 2.09585 0.00021 0.00015 -0.00048 -0.00033 2.09552 A58 2.09740 -0.00002 -0.00016 -0.00038 -0.00054 2.09686 A59 2.08994 -0.00019 0.00001 0.00086 0.00087 2.09081 A60 2.09200 0.00010 -0.00005 -0.00055 -0.00060 2.09140 A61 2.09100 -0.00009 0.00028 0.00016 0.00044 2.09144 A62 2.10018 -0.00001 -0.00022 0.00039 0.00017 2.10035 A63 2.11041 0.00007 0.00003 -0.00007 -0.00004 2.11037 A64 2.08044 -0.00004 0.00050 -0.00068 -0.00018 2.08026 A65 2.09232 -0.00003 -0.00053 0.00076 0.00023 2.09255 A66 2.10566 0.00011 0.00003 0.00136 0.00138 2.10704 A67 2.13594 -0.00021 -0.00010 -0.00084 -0.00094 2.13500 A68 2.04132 0.00009 0.00007 -0.00048 -0.00041 2.04091 A69 2.09305 -0.00010 -0.00008 0.00014 0.00006 2.09311 A70 2.08930 0.00008 0.00018 -0.00013 0.00005 2.08935 A71 2.10084 0.00002 -0.00009 -0.00001 -0.00011 2.10073 A72 2.06970 -0.00011 -0.00030 0.00045 0.00015 2.06985 A73 2.07528 -0.00007 -0.00011 0.00037 0.00026 2.07554 A74 2.13821 0.00018 0.00041 -0.00082 -0.00041 2.13780 A75 2.06238 -0.00010 -0.00037 0.00076 0.00039 2.06277 A76 2.10038 0.00011 0.00060 -0.00113 -0.00053 2.09985 A77 2.12042 -0.00001 -0.00023 0.00036 0.00014 2.12056 A78 2.07996 -0.00000 0.00045 -0.00123 -0.00078 2.07917 A79 2.12040 -0.00003 -0.00031 0.00060 0.00029 2.12068 A80 2.08283 0.00003 -0.00014 0.00063 0.00049 2.08331 A81 2.07781 -0.00016 0.00043 -0.00216 -0.00173 2.07608 A82 2.05369 0.00022 0.00006 0.00043 0.00049 2.05418 A83 2.15145 -0.00006 -0.00047 0.00161 0.00113 2.15258 A84 3.14656 -0.00046 -0.00364 -0.00546 -0.00910 3.13746 A85 3.14265 -0.00006 -0.00090 -0.00159 -0.00248 3.14017 D1 -0.00065 0.00001 0.00038 0.00144 0.00181 0.00117 D2 -3.13415 -0.00009 -0.00409 0.01122 0.00710 -3.12705 D3 0.00495 -0.00001 0.00002 -0.00188 -0.00187 0.00309 D4 -3.11844 -0.00002 -0.00176 0.00265 0.00088 -3.11756 D5 1.24420 -0.00010 0.00997 -0.02004 -0.01006 1.23414 D6 -0.85579 0.00009 0.00921 -0.01756 -0.00835 -0.86414 D7 -2.95214 0.00009 0.00776 -0.01349 -0.00573 -2.95788 D8 0.00698 0.00008 0.00089 0.00250 0.00340 0.01038 D9 3.05197 -0.00007 0.01173 -0.02656 -0.01491 3.03706 D10 -0.00896 -0.00007 -0.00074 -0.00255 -0.00330 -0.01226 D11 -3.13632 -0.00004 0.00142 -0.00571 -0.00428 -3.14060 D12 -3.04569 0.00005 -0.01204 0.02772 0.01563 -3.03007 D13 0.11013 0.00008 -0.00988 0.02456 0.01464 0.12478 D14 -1.37193 0.00007 -0.04712 0.12050 0.07339 -1.29854 D15 2.77441 0.00006 -0.05023 0.12848 0.07824 2.85265 D16 0.73500 0.00019 -0.05007 0.12923 0.07916 0.81416 D17 1.65364 -0.00006 -0.03444 0.08653 0.05209 1.70573 D18 -0.48321 -0.00008 -0.03755 0.09451 0.05695 -0.42626 D19 -2.52262 0.00005 -0.03739 0.09526 0.05787 -2.46475 D20 -0.00307 -0.00006 -0.00080 -0.00178 -0.00259 -0.00566 D21 3.12813 -0.00002 0.00066 -0.00254 -0.00188 3.12625 D22 -0.00202 0.00002 0.00038 0.00034 0.00073 -0.00129 D23 -3.13300 -0.00002 -0.00110 0.00111 0.00001 -3.13300 D24 0.00647 0.00003 0.00023 0.00133 0.00156 0.00803 D25 3.13300 -0.00001 -0.00200 0.00456 0.00253 3.13554 D26 -0.00388 0.00000 -0.00066 -0.00056 -0.00122 -0.00510 D27 3.12959 0.00010 0.00388 -0.01036 -0.00651 3.12308 D28 0.00790 -0.00001 0.00068 -0.00094 -0.00027 0.00763 D29 -3.13997 -0.00003 -0.00034 0.00198 0.00163 -3.13834 D30 1.20072 0.00015 -0.04641 0.13154 0.08514 1.28586 D31 -2.97012 0.00021 -0.04487 0.12864 0.08378 -2.88635 D32 -0.84900 0.00008 -0.04530 0.12700 0.08171 -0.76729 D33 -2.97695 0.00007 -0.04138 0.11785 0.07648 -2.90047 D34 -0.86460 0.00013 -0.03984 0.11495 0.07511 -0.78949 D35 1.25652 -0.00000 -0.04026 0.11331 0.07305 1.32956 D36 -0.89448 0.00002 -0.03972 0.11284 0.07312 -0.82137 D37 1.21786 0.00008 -0.03818 0.10994 0.07175 1.28961 D38 -2.94420 -0.00005 -0.03861 0.10830 0.06968 -2.87452 D39 -0.99286 0.00004 -0.00955 0.02193 0.01238 -0.98048 D40 1.14567 -0.00002 -0.00932 0.02337 0.01405 1.15972 D41 -3.07922 0.00001 -0.00836 0.02076 0.01240 -3.06682 D42 -3.09845 0.00001 -0.00927 0.02051 0.01124 -3.08722 D43 -0.95992 -0.00005 -0.00904 0.02195 0.01291 -0.94701 D44 1.09838 -0.00002 -0.00807 0.01933 0.01126 1.10964 D45 1.06529 0.00003 -0.00785 0.01880 0.01095 1.07624 D46 -3.07936 -0.00003 -0.00762 0.02024 0.01262 -3.06674 D47 -1.02106 -0.00001 -0.00665 0.01763 0.01097 -1.01009 D48 0.01569 0.00004 -0.00533 0.02672 0.02139 0.03708 D49 -3.10051 0.00009 -0.00533 0.02517 0.01984 -3.08066 D50 2.09593 0.00021 -0.00744 0.03353 0.02608 2.12202 D51 -1.02026 0.00025 -0.00744 0.03197 0.02453 -0.99573 D52 -2.07943 -0.00006 -0.00774 0.03157 0.02383 -2.05560 D53 1.08756 -0.00002 -0.00774 0.03002 0.02228 1.10984 D54 1.01822 0.00013 -0.00078 0.00521 0.00443 1.02266 D55 3.11438 0.00015 -0.00121 0.00600 0.00479 3.11917 D56 -1.07444 0.00012 -0.00105 0.00518 0.00413 -1.07031 D57 -1.11747 -0.00012 -0.00437 0.01120 0.00682 -1.11064 D58 0.97869 -0.00009 -0.00481 0.01199 0.00718 0.98587 D59 3.07305 -0.00012 -0.00464 0.01116 0.00652 3.07957 D60 3.09034 0.00001 -0.00177 0.00594 0.00418 3.09451 D61 -1.09669 0.00003 -0.00220 0.00673 0.00453 -1.09216 D62 0.99767 0.00000 -0.00203 0.00591 0.00387 1.00154 D63 2.23949 0.00002 0.01189 -0.03001 -0.01811 2.22138 D64 -0.89326 -0.00008 0.00698 -0.01932 -0.01234 -0.90560 D65 -1.89810 0.00017 0.01342 -0.03192 -0.01851 -1.91661 D66 1.25234 0.00007 0.00850 -0.02124 -0.01274 1.23960 D67 0.18649 0.00010 0.01077 -0.02681 -0.01605 0.17045 D68 -2.94626 -0.00000 0.00585 -0.01613 -0.01027 -2.95653 D69 -0.00828 0.00002 -0.00038 0.00200 0.00162 -0.00665 D70 3.14008 0.00003 0.00071 -0.00114 -0.00042 3.13966 D71 3.11315 0.00003 0.00158 -0.00301 -0.00143 3.11172 D72 -0.02167 0.00004 0.00268 -0.00615 -0.00347 -0.02515 D73 3.01075 0.00002 -0.00082 0.00180 0.00098 3.01173 D74 -0.12974 -0.00001 -0.00141 0.00358 0.00217 -0.12758 D75 -0.13794 0.00000 -0.00197 0.00510 0.00313 -0.13482 D76 3.00475 -0.00002 -0.00256 0.00688 0.00432 3.00906 D77 3.13863 -0.00002 -0.00088 0.00243 0.00155 3.14017 D78 -0.01387 -0.00002 -0.00084 0.00267 0.00183 -0.01204 D79 -0.00405 0.00000 -0.00030 0.00067 0.00037 -0.00368 D80 3.12664 0.00001 -0.00026 0.00091 0.00065 3.12730 D81 -3.14058 0.00003 0.00103 -0.00288 -0.00185 3.14076 D82 -0.00421 0.00001 0.00075 -0.00206 -0.00131 -0.00552 D83 0.00208 0.00001 0.00046 -0.00115 -0.00069 0.00140 D84 3.13845 -0.00001 0.00017 -0.00032 -0.00015 3.13830 D85 0.00324 -0.00001 -0.00009 0.00030 0.00020 0.00344 D86 3.13950 -0.00000 -0.00002 0.00021 0.00019 3.13969 D87 -3.12759 -0.00002 -0.00013 0.00006 -0.00008 -3.12766 D88 0.00868 -0.00001 -0.00006 -0.00003 -0.00009 0.00858 D89 3.13974 0.00001 0.00033 -0.00071 -0.00038 3.13936 D90 -0.00043 0.00001 0.00034 -0.00081 -0.00048 -0.00090 D91 0.00345 -0.00000 0.00025 -0.00061 -0.00036 0.00309 D92 -3.13672 -0.00000 0.00026 -0.00072 -0.00046 -3.13718 D93 3.14152 0.00000 -0.00017 0.00024 0.00007 3.14159 D94 0.00164 0.00001 0.00002 -0.00000 0.00001 0.00165 D95 -0.00150 0.00000 -0.00018 0.00035 0.00016 -0.00134 D96 -3.14138 0.00001 0.00001 0.00010 0.00011 -3.14128 D97 0.00065 -0.00001 -0.00022 0.00064 0.00042 0.00107 D98 -3.13568 0.00001 0.00006 -0.00018 -0.00012 -3.13580 D99 3.14052 -0.00002 -0.00041 0.00089 0.00048 3.14100 D100 0.00419 0.00001 -0.00012 0.00006 -0.00006 0.00413 D101 -3.12298 0.00002 0.00154 -0.00535 -0.00381 -3.12679 D102 0.01668 0.00002 0.00153 -0.00451 -0.00298 0.01371 D103 -0.00545 -0.00003 0.00153 -0.00388 -0.00235 -0.00780 D104 3.13421 -0.00003 0.00153 -0.00304 -0.00152 3.13270 D105 0.00497 0.00011 -0.00246 0.01056 0.00809 0.01306 D106 3.12215 -0.00002 -0.00140 0.00460 0.00319 3.12534 D107 -3.11211 0.00015 -0.00246 0.00903 0.00657 -3.10553 D108 0.00507 0.00003 -0.00140 0.00307 0.00167 0.00674 D109 -3.14125 0.00001 -0.00062 0.00126 0.00063 -3.14061 D110 0.00155 0.00001 -0.00039 0.00131 0.00092 0.00246 D111 0.00229 0.00001 -0.00062 0.00041 -0.00020 0.00209 D112 -3.13810 0.00001 -0.00038 0.00046 0.00008 -3.13802 D113 -3.13731 0.00001 -0.00075 0.00236 0.00161 -3.13570 D114 0.00036 -0.00001 0.00027 -0.00030 -0.00003 0.00033 D115 0.00308 0.00001 -0.00098 0.00231 0.00133 0.00441 D116 3.14075 -0.00001 0.00003 -0.00035 -0.00032 3.14043 D117 -0.00353 -0.00001 0.00113 -0.00314 -0.00201 -0.00554 D118 3.13360 -0.00005 0.00146 -0.00444 -0.00298 3.13063 D119 -3.14115 0.00001 0.00010 -0.00044 -0.00034 -3.14149 D120 -0.00402 -0.00003 0.00044 -0.00175 -0.00131 -0.00533 D121 3.11694 -0.00013 0.00111 -0.00545 -0.00435 3.11259 D122 -0.00055 -0.00001 0.00006 0.00046 0.00053 -0.00003 D123 -0.02030 -0.00010 0.00078 -0.00418 -0.00340 -0.02370 D124 -3.13779 0.00003 -0.00027 0.00174 0.00147 -3.13631 Item Value Threshold Converged? Maximum Force 0.000693 0.000002 NO RMS Force 0.000133 0.000001 NO Maximum Displacement 0.602940 0.000006 NO RMS Displacement 0.081236 0.000004 NO Predicted change in Energy=-7.905672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.854543 8.192885 6.756916 2 9 0 -1.741210 10.975507 3.025830 3 9 0 2.411972 9.315061 -0.048691 4 8 0 1.203039 8.306489 4.482749 5 7 0 1.057349 11.309838 4.929956 6 7 0 2.377765 11.108562 5.177105 7 7 0 2.055412 13.059925 4.049587 8 7 0 -0.467354 7.276511 6.527209 9 7 0 3.502598 3.889538 12.092130 10 6 0 2.922062 12.188644 4.631357 11 6 0 0.891077 12.466027 4.253992 12 6 0 0.061158 10.308880 5.238280 13 6 0 0.078360 9.120550 4.239297 14 6 0 -1.239121 8.290406 4.409281 15 6 0 -1.235404 7.063395 3.499677 16 6 0 -1.403415 7.882338 5.843799 17 6 0 -2.129820 7.459075 8.123883 18 6 0 -0.856880 7.031155 7.826865 19 6 0 2.760153 4.423399 11.363033 20 6 0 0.066812 6.361730 8.744110 21 6 0 -0.230679 6.232572 10.110846 22 6 0 0.645397 5.597473 10.972396 23 6 0 1.853873 5.075362 10.480705 24 6 0 2.164358 5.200521 9.117573 25 6 0 1.277866 5.836070 8.264889 26 6 0 0.202300 9.629189 2.812371 27 6 0 1.267524 9.230399 2.003030 28 6 0 1.374007 9.718535 0.709197 29 6 0 0.454255 10.605730 0.169535 30 6 0 -0.607207 11.017681 0.967580 31 6 0 -0.710435 10.526432 2.258583 32 1 0 3.990264 12.353892 4.664933 33 1 0 -0.085364 12.821659 3.954359 34 1 0 1.033974 7.852181 5.327159 35 1 0 -2.079015 8.936824 4.137288 36 1 0 -2.678152 7.366613 9.050283 37 1 0 -1.153543 6.641659 10.509054 38 1 0 0.406201 5.505021 12.026298 39 1 0 3.097070 4.797379 8.737281 40 1 0 1.514217 5.928614 7.210507 41 1 0 2.007278 8.541411 2.390618 42 1 0 0.572338 10.965798 -0.845942 43 1 0 -1.351106 11.717048 0.603968 44 1 0 -0.910201 10.806202 5.231737 45 1 0 0.246079 9.932057 6.246922 46 1 0 -0.375741 6.427307 3.723070 47 1 0 -2.145949 6.477354 3.639639 48 1 0 -1.178981 7.362110 2.449715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785760 0.000000 3 F 8.678234 5.427585 0.000000 4 O 4.652818 4.232597 4.797154 0.000000 5 N 5.325044 3.401383 5.531823 3.039955 0.000000 6 N 6.194677 4.648832 5.525103 3.116685 1.358341 7 N 7.424647 4.450530 5.563005 4.848641 2.198632 8 N 2.567329 5.250231 7.462483 2.833881 4.598224 9 N 9.348612 12.645405 13.342612 9.093959 10.598907 10 C 7.338478 5.078929 5.515480 4.248323 2.082934 11 C 6.209191 3.264807 5.545700 4.177488 1.349573 12 C 3.909604 2.930504 5.870781 2.425756 1.445468 13 C 3.975034 2.867787 4.885736 1.409563 2.495679 14 C 2.851401 3.061992 5.852684 2.443318 3.829079 15 C 3.808801 3.973033 5.564554 2.908215 5.033358 16 C 1.742411 4.197946 7.164587 2.970853 4.317202 17 C 1.712395 6.205357 9.532236 5.008385 5.931913 18 C 2.546579 6.276136 8.827570 4.129510 5.510307 19 C 8.182307 11.519607 12.420831 8.052410 9.576381 20 C 3.979496 7.566677 9.567408 4.819989 6.325560 21 C 4.687893 8.658787 10.940820 6.167022 7.367447 22 C 6.062674 9.887722 11.764591 7.054448 8.325377 23 C 6.764225 10.164226 11.364626 6.843920 8.385342 24 C 6.302088 9.258145 10.050430 5.661516 7.489016 25 C 4.990528 7.935765 9.083236 4.518091 6.413466 26 C 5.192947 2.373893 3.628636 2.353970 2.835464 27 C 6.377093 3.625466 2.350848 2.647032 3.596545 28 C 7.535460 4.080606 1.347055 4.032716 4.521872 29 C 7.756517 3.621494 2.355017 4.944796 4.849855 30 C 6.822493 2.350348 3.612085 4.794159 4.307729 31 C 5.502512 1.361188 4.066984 3.679191 3.297730 32 H 8.278996 6.118529 5.826127 4.917650 3.124464 33 H 6.078506 2.648068 5.878547 4.725033 2.131475 34 H 4.157024 4.770003 5.739222 0.973657 3.480476 35 H 2.831492 2.346418 6.150970 3.359843 4.012019 36 H 2.444048 7.084914 10.606466 6.067073 6.817630 37 H 4.402072 8.667539 11.459754 6.681429 7.603044 38 H 6.754514 10.749233 12.819707 8.086304 9.191190 39 H 7.132532 9.705611 9.903137 5.831144 7.814622 40 H 4.941532 7.319867 8.060394 3.632049 5.862356 41 H 6.543954 4.514364 2.590857 2.253664 3.874893 42 H 8.788402 4.510346 2.597074 5.988711 5.806427 43 H 7.248366 2.562709 4.511791 5.761989 4.967962 44 H 3.596674 2.363316 6.414301 3.357876 2.053285 45 H 3.591473 3.926008 6.686294 2.582741 2.071434 46 H 4.297202 4.799663 5.507871 2.569238 5.229668 47 H 3.628026 4.557846 6.513908 3.907978 5.939608 48 H 4.695709 3.701980 4.790719 3.270948 5.170815 6 7 8 9 10 6 N 0.000000 7 N 2.276626 0.000000 8 N 4.960050 6.778705 0.000000 9 N 10.059678 12.283031 7.628922 0.000000 10 C 1.326905 1.359658 6.261904 11.174762 0.000000 11 C 2.214744 1.322941 5.826142 11.908510 2.084286 12 C 2.451510 3.599763 3.337053 10.001336 3.476584 13 C 3.181028 4.411734 2.988783 10.037723 4.201613 14 C 4.649023 5.807895 2.471684 10.043789 5.706226 15 C 5.677334 6.862233 3.130698 10.312724 6.695774 16 C 5.015010 6.479977 1.307779 8.891178 6.222864 17 C 6.505426 8.092316 2.312248 7.759685 7.751649 18 C 5.840325 7.687349 1.378781 6.860561 7.147822 19 C 9.116103 11.338992 6.476284 1.169536 10.278166 20 C 6.371533 8.417773 2.456992 5.396813 7.682454 21 C 7.410874 9.411580 3.740092 4.832458 8.685584 22 C 8.182823 10.276265 4.880274 3.512043 9.425259 23 C 8.049977 10.254421 5.085596 2.592521 9.271174 24 C 7.104771 9.352357 4.236229 3.515331 8.338711 25 C 6.208330 8.399847 2.853103 4.835927 7.500741 26 C 3.537394 4.090803 4.447870 11.399538 4.154109 27 C 3.851608 4.412984 5.224526 11.632295 4.289150 28 C 4.785594 4.773615 6.572925 12.964539 4.886845 29 C 5.387809 4.862260 7.235542 14.019554 5.338871 30 C 5.161241 4.556212 6.702639 13.836781 5.220168 31 C 4.288779 4.156464 5.370496 12.589545 4.646293 32 H 2.100791 2.149602 7.008439 11.271484 1.081430 33 H 3.239878 2.156099 6.124878 12.604744 3.147006 34 H 3.525948 5.458583 2.006365 8.219578 4.780578 35 H 5.065624 5.839618 3.326531 10.950297 5.985750 36 H 7.386879 8.934617 3.355838 7.716512 8.610532 37 H 7.800836 9.654856 4.090108 5.635597 9.051348 38 H 9.066321 11.109653 5.843053 3.493107 10.280346 39 H 7.281709 9.556631 4.871923 3.499091 8.456952 40 H 5.631368 7.819201 2.492057 5.651702 6.915346 41 H 3.806841 4.813675 4.983489 10.862561 4.377219 42 H 6.289439 5.527303 8.309942 15.035078 6.084190 43 H 5.931974 5.027920 7.455478 14.724341 5.890860 44 H 3.302291 3.907891 3.785905 10.694766 4.117990 45 H 2.659465 4.229128 2.763960 9.015731 3.855271 46 H 5.622291 7.071686 2.931336 9.566763 6.700260 47 H 6.654012 7.819830 3.434296 10.490352 7.699810 48 H 5.841661 6.744330 4.140012 11.267302 6.698772 11 12 13 14 15 11 C 0.000000 12 C 2.512145 0.000000 13 C 3.442810 1.552544 0.000000 14 C 4.690167 2.540118 1.566458 0.000000 15 C 5.854856 3.903458 2.550470 1.527400 0.000000 16 C 5.366786 2.898230 2.510628 1.500451 2.488735 17 C 7.012235 4.609607 4.767239 3.909312 4.726502 18 C 6.734880 4.276335 4.255689 3.662199 4.343832 19 C 10.895677 8.912691 8.944432 8.905201 9.206869 20 C 7.622534 5.279287 5.282477 4.920975 5.449053 21 C 8.626532 6.359509 6.550650 6.144875 6.738494 22 C 9.611158 7.444379 7.620251 7.340148 7.843970 23 C 9.711893 7.621454 7.646644 7.534276 7.888642 24 C 8.835341 6.750385 6.596635 6.580203 6.825646 25 C 7.758430 5.535953 5.332168 5.217730 5.525405 26 C 3.255815 2.523279 1.519931 2.533803 3.020377 27 C 3.959524 3.617359 2.535167 3.599570 3.633250 28 C 4.510821 4.752334 3.807610 4.749591 4.652479 29 C 4.509357 5.092624 4.348565 5.118954 5.147128 30 C 3.891409 4.380410 3.843597 4.436513 4.737353 31 C 3.210689 3.085657 2.553806 3.147192 3.715982 32 H 3.128324 4.466394 5.093001 6.627499 7.526937 33 H 1.081522 2.825594 3.715670 4.697910 5.889561 34 H 4.739165 2.643793 1.924942 2.490282 3.018600 35 H 4.614145 2.770390 2.167585 1.094193 2.151270 36 H 7.857978 5.540046 5.815517 4.946018 5.743056 37 H 8.788034 6.534911 6.853637 6.319250 7.022530 38 H 10.445069 8.323059 8.591678 8.275531 8.821943 39 H 9.152839 7.199751 6.930677 7.052331 7.165030 40 H 7.201879 5.018744 4.591104 4.583209 4.755881 41 H 4.485608 3.875631 2.733815 3.831072 3.732228 42 H 5.325562 6.140896 5.432183 6.168993 6.114007 43 H 4.348681 5.045223 4.690500 5.121994 5.482243 44 H 2.637349 1.091288 2.191714 2.667180 4.136954 45 H 3.287674 1.092497 2.171919 2.877110 4.239265 46 H 6.192967 4.189672 2.779614 2.165051 1.092489 47 H 6.742786 4.701868 3.506227 2.168374 1.091845 48 H 5.795734 4.242346 2.806354 2.169159 1.093085 16 17 18 19 20 16 C 0.000000 17 C 2.430144 0.000000 18 C 2.226154 1.375395 0.000000 19 C 7.730556 6.604488 5.691029 0.000000 20 C 3.589655 2.532596 1.463788 4.227289 0.000000 21 C 4.722789 3.009830 2.499287 3.712971 1.404689 22 C 5.976683 4.391061 3.769170 2.450151 2.425717 23 C 6.323760 5.206391 4.268041 1.422990 2.804299 24 C 5.535227 4.952621 3.760988 2.449690 2.426433 25 C 4.151886 3.777083 2.485405 3.713666 1.404502 26 C 3.849593 6.193572 5.746024 10.332313 6.773490 27 C 4.868541 7.221107 6.577752 10.627552 7.423822 28 C 6.119626 8.506440 7.928434 11.977650 8.805494 29 C 6.562398 8.935912 8.551687 12.993567 9.575228 30 C 5.851652 8.136012 7.937538 12.762802 9.088817 31 C 4.508351 6.769421 6.576029 11.497087 7.746671 32 H 7.104667 8.566154 7.862833 10.453250 8.242521 33 H 5.450150 7.093802 7.008671 11.554921 8.043355 34 H 2.491724 4.240965 3.240052 7.153182 3.851285 35 H 2.116733 4.251972 4.328761 9.797956 5.697236 36 H 3.488906 1.080478 2.219530 6.602006 2.939109 37 H 4.833873 2.703762 2.726509 4.578971 2.163944 38 H 6.866560 5.047631 4.643243 2.674119 3.409090 39 H 6.176048 5.897564 4.631667 2.673565 3.410235 40 H 3.767958 4.056547 2.686559 4.589281 2.152791 41 H 4.898129 7.152437 6.327484 9.900964 6.991658 42 H 7.626530 10.002826 9.630247 14.023145 10.649981 43 H 6.493347 8.676741 8.623925 13.632947 9.846412 44 H 3.027682 4.588598 4.581322 9.581465 5.748447 45 H 2.661708 3.909414 3.482524 7.927198 4.360656 46 H 2.769606 4.848556 4.175795 8.498148 5.040933 47 H 2.717288 4.590477 4.416023 9.377600 5.564648 48 H 3.441048 5.754101 5.396946 10.178411 6.494011 21 22 23 24 25 21 C 0.000000 22 C 1.383158 0.000000 23 C 2.412734 1.405266 0.000000 24 C 2.790685 2.430058 1.403637 0.000000 25 C 2.416709 2.790617 2.412530 1.384507 0.000000 26 C 8.061775 9.112468 9.070192 7.950996 6.728636 27 C 8.773156 9.697150 9.459341 8.225628 7.122672 28 C 10.154702 11.083649 10.829206 9.577990 8.495367 29 C 10.882248 11.908861 11.784062 10.592833 9.432006 30 C 10.326585 11.447445 11.483362 10.389576 9.146218 31 C 8.962446 10.102645 10.192798 9.147431 7.875820 32 H 9.216555 9.829619 9.558471 8.621522 7.924568 33 H 9.018843 10.098303 10.313047 9.476379 8.320909 34 H 5.206356 6.091256 5.911175 4.761964 3.571336 35 H 6.812689 8.080371 8.403418 7.534548 6.157956 36 H 2.898443 4.227334 5.275906 5.305317 4.313871 37 H 1.085173 2.131008 3.390965 3.875767 3.405438 38 H 2.145671 1.084653 2.160837 3.412407 3.875254 39 H 3.875612 3.412710 2.159246 1.084941 2.147448 40 H 3.398385 3.875088 3.396705 2.142359 1.084503 41 H 8.363081 9.174334 8.802644 7.512533 6.508300 42 H 11.962419 12.980653 12.830920 11.620868 10.479462 43 H 11.032478 12.204077 12.326143 11.282955 10.009351 44 H 6.722020 7.906068 8.248290 7.481731 6.220118 45 H 5.370605 6.424809 6.640588 5.857292 4.681227 46 H 6.392390 7.367773 7.243243 6.087510 4.869507 47 H 6.753126 7.895260 8.047630 7.086382 5.790224 48 H 7.801799 8.892603 8.883931 7.765997 6.494701 26 27 28 29 30 26 C 0.000000 27 C 1.395983 0.000000 28 C 2.409195 1.386945 0.000000 29 C 2.828727 2.432004 1.387189 0.000000 30 C 2.446725 2.789471 2.383222 1.390424 0.000000 31 C 1.394565 2.378514 2.719962 2.393097 1.385161 32 H 5.020424 4.924962 5.425658 5.980639 6.049184 33 H 3.402756 4.305245 4.721252 4.418870 3.528102 34 H 3.189608 3.606088 4.992442 5.875304 5.632033 35 H 2.727484 3.980021 4.928106 4.994573 4.067337 36 H 7.233795 8.288898 9.566882 9.958490 9.107644 37 H 8.366754 9.214966 10.577943 11.189482 10.511316 38 H 10.096870 10.727825 12.114748 12.907454 12.398051 39 H 8.175001 8.267348 9.572714 10.683056 10.619890 40 H 5.895675 6.170937 7.526632 8.519050 8.329056 41 H 2.149205 1.082666 2.147983 3.406832 3.872012 42 H 3.912379 3.407570 2.148673 1.083876 2.163996 43 H 3.413103 3.872728 3.381031 2.164044 1.083842 44 H 2.911417 4.201213 5.182084 5.246696 4.280136 45 H 3.448157 4.421120 5.655459 6.118154 5.456934 46 H 3.378691 3.676437 4.793457 5.547587 5.358902 47 H 4.016555 4.680764 5.610956 5.987167 5.488369 48 H 2.679386 3.110534 3.885857 4.288094 3.985831 31 32 33 34 35 31 C 0.000000 32 H 5.588086 0.000000 33 H 2.921376 4.163468 0.000000 34 H 4.428401 5.426196 5.275719 0.000000 35 H 2.815917 6.985049 4.370360 3.504703 0.000000 36 H 7.744904 9.411270 7.902437 5.279896 5.192499 37 H 9.130064 9.656195 9.071793 5.753488 6.835473 38 H 11.039461 10.674373 10.905551 7.126130 8.954890 39 H 9.449480 8.630336 9.868804 5.021664 8.067639 40 H 7.114109 7.341318 7.789431 2.734546 5.604045 41 H 3.368042 4.862073 5.014475 3.169485 4.461501 42 H 3.387717 6.631649 5.188418 6.929278 5.998248 43 H 2.136768 6.739974 3.747984 6.552430 4.554540 44 H 2.992962 5.170220 2.524702 3.537678 2.461405 45 H 4.144279 4.731479 3.703444 2.406788 3.293495 46 H 4.365725 7.421153 6.405118 2.567229 3.061109 47 H 4.512543 8.557922 6.677969 3.853541 2.510205 48 H 3.204528 7.519719 5.767723 3.662926 2.477436 36 37 38 39 40 36 H 0.000000 37 H 2.231144 0.000000 38 H 4.672839 2.454950 0.000000 39 H 6.328674 4.960671 4.308035 0.000000 40 H 4.798810 4.301836 4.959736 2.473086 0.000000 41 H 8.227061 8.916774 10.228854 7.448863 5.504648 42 H 11.020666 12.272440 13.983642 11.673124 9.548127 43 H 9.593099 11.131456 13.120481 11.568010 9.239177 44 H 5.434860 6.727013 8.717884 8.028264 5.795188 45 H 4.794941 5.563401 7.281859 6.379260 4.308623 46 H 5.878995 6.833776 8.390808 6.313430 3.997856 47 H 5.509001 6.942674 8.820145 7.503167 5.142862 48 H 6.768680 8.091517 9.882942 8.024708 5.654500 41 42 43 44 45 41 H 0.000000 42 H 4.290923 0.000000 43 H 4.955354 2.523144 0.000000 44 H 4.659713 6.257921 4.737117 0.000000 45 H 4.461704 7.175220 6.130263 1.769665 0.000000 46 H 3.453063 6.509425 6.217836 4.662235 4.363458 47 H 4.803090 6.903307 6.107492 4.775015 4.945169 48 H 3.398013 5.187971 4.733064 4.435500 4.801480 46 47 48 46 H 0.000000 47 H 1.772879 0.000000 48 H 1.772140 1.770237 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2447103 0.0691615 0.0647180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.7915015374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.014567 0.000052 0.004286 Rot= 1.000000 0.000259 0.000249 0.000633 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39074643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1643 1385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2369. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1687 1396. Error on total polarization charges = 0.01017 SCF Done: E(RM06L) = -1795.28964288 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000120613 -0.000013658 -0.000173613 2 9 -0.000047297 -0.000517907 0.000088704 3 9 0.000592432 -0.000243320 -0.000437558 4 8 0.000669543 0.000174096 -0.000066308 5 7 0.000061537 0.001262599 0.000549837 6 7 0.000252848 -0.000228970 0.000237386 7 7 0.000527397 0.000260493 0.000019818 8 7 -0.000311162 0.000393964 -0.000000206 9 7 -0.000153264 0.000087075 -0.000363089 10 6 -0.000526340 0.000003027 -0.000097220 11 6 -0.000158535 -0.000778629 0.000317349 12 6 0.000026003 -0.000661943 -0.000585901 13 6 -0.000960496 0.000283563 -0.000555531 14 6 0.000748131 0.000296437 0.000073403 15 6 -0.000065500 0.000014709 0.000256055 16 6 0.000131639 -0.000195716 -0.000084740 17 6 -0.000104641 -0.000192736 -0.000422442 18 6 0.000392105 -0.000229550 0.000346767 19 6 0.000373468 -0.000224398 0.000807374 20 6 0.000239977 -0.000060288 -0.000063472 21 6 0.000187233 -0.000041061 -0.000526850 22 6 0.000466005 -0.000164140 -0.000327528 23 6 -0.000186145 0.000037872 -0.000150247 24 6 -0.000225377 0.000014500 0.000355030 25 6 -0.000633414 0.000348175 0.000166508 26 6 0.000213921 -0.000575244 -0.000200093 27 6 -0.000052105 -0.000278236 -0.000089815 28 6 -0.001184301 0.000547120 0.000799173 29 6 0.000691585 -0.000304078 -0.000412118 30 6 -0.000122082 -0.000116018 0.000303203 31 6 -0.000470815 0.000399363 0.000053943 32 1 0.000046603 0.000009909 -0.000024703 33 1 0.000125289 0.000424072 -0.000209068 34 1 -0.000186552 -0.000396935 0.000315843 35 1 -0.000019310 0.000448872 -0.000035610 36 1 0.000034993 0.000093851 -0.000007618 37 1 -0.000102955 0.000061336 0.000043489 38 1 0.000117986 -0.000052243 0.000005475 39 1 -0.000083248 -0.000006313 0.000103446 40 1 -0.000039415 0.000009340 -0.000015421 41 1 -0.000006549 0.000015634 -0.000027742 42 1 -0.000078016 0.000026501 0.000067625 43 1 -0.000032916 0.000037929 -0.000042865 44 1 -0.000290274 0.000227283 -0.000086370 45 1 0.000254216 -0.000027241 0.000061120 46 1 -0.000064067 -0.000022649 -0.000023788 47 1 -0.000185799 -0.000165797 -0.000007224 48 1 0.000017050 0.000019351 0.000065589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262599 RMS 0.000335864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001818033 RMS 0.000283531 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= 8.67D-05 DEPred=-7.91D-05 R=-1.10D+00 Trust test=-1.10D+00 RLast= 2.97D-01 DXMaxT set to 4.02D-01 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00241 0.00362 0.00506 0.00592 0.00868 Eigenvalues --- 0.00927 0.01181 0.01268 0.01516 0.01603 Eigenvalues --- 0.01742 0.01821 0.01839 0.01943 0.02050 Eigenvalues --- 0.02058 0.02124 0.02129 0.02133 0.02159 Eigenvalues --- 0.02174 0.02176 0.02191 0.02202 0.02209 Eigenvalues --- 0.02218 0.02230 0.02238 0.02243 0.02256 Eigenvalues --- 0.02258 0.02316 0.02424 0.02449 0.02499 Eigenvalues --- 0.02651 0.03144 0.04469 0.04491 0.04993 Eigenvalues --- 0.05247 0.05402 0.05588 0.05625 0.05890 Eigenvalues --- 0.05972 0.07174 0.08005 0.09645 0.12670 Eigenvalues --- 0.15595 0.15833 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16017 0.16109 0.16187 0.17765 Eigenvalues --- 0.18297 0.18947 0.20219 0.22004 0.22367 Eigenvalues --- 0.22580 0.22843 0.23412 0.23543 0.23767 Eigenvalues --- 0.24416 0.24568 0.24767 0.24969 0.24997 Eigenvalues --- 0.25002 0.25159 0.25315 0.25607 0.27090 Eigenvalues --- 0.28299 0.28778 0.29517 0.29680 0.30150 Eigenvalues --- 0.31362 0.33415 0.34335 0.34377 0.34486 Eigenvalues --- 0.34548 0.34661 0.34758 0.35085 0.35256 Eigenvalues --- 0.35394 0.35436 0.35483 0.35528 0.35634 Eigenvalues --- 0.35705 0.35816 0.35978 0.36329 0.36778 Eigenvalues --- 0.38624 0.39977 0.41428 0.41860 0.42286 Eigenvalues --- 0.43232 0.43443 0.44393 0.45161 0.46366 Eigenvalues --- 0.46675 0.46713 0.46909 0.47168 0.47341 Eigenvalues --- 0.47736 0.48059 0.49178 0.50431 0.51715 Eigenvalues --- 0.52900 0.53529 0.54578 0.58567 0.62349 Eigenvalues --- 0.63752 0.67409 1.22159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.10121433D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37820 0.62180 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05620059 RMS(Int)= 0.00123094 Iteration 2 RMS(Cart)= 0.00209420 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29268 -0.00032 -0.00025 -0.00051 -0.00076 3.29192 R2 3.23596 -0.00003 0.00008 -0.00018 -0.00010 3.23586 R3 2.57227 -0.00009 -0.00074 -0.00026 -0.00100 2.57127 R4 2.54556 0.00078 0.00031 0.00073 0.00104 2.54660 R5 2.66369 0.00056 0.00013 0.00076 0.00089 2.66457 R6 1.83994 0.00049 0.00037 0.00047 0.00084 1.84079 R7 2.56689 0.00017 0.00028 0.00021 0.00049 2.56738 R8 2.55032 -0.00004 -0.00020 -0.00024 -0.00044 2.54988 R9 2.73154 0.00072 0.00052 0.00054 0.00106 2.73260 R10 2.50749 -0.00013 -0.00024 0.00000 -0.00024 2.50725 R11 2.56938 -0.00030 -0.00023 -0.00019 -0.00041 2.56897 R12 2.50000 0.00036 0.00020 0.00040 0.00060 2.50060 R13 2.47134 -0.00012 -0.00022 -0.00003 -0.00025 2.47109 R14 2.60552 0.00005 0.00006 0.00010 0.00016 2.60568 R15 2.21010 -0.00036 -0.00015 -0.00009 -0.00025 2.20985 R16 2.04361 0.00005 0.00004 0.00009 0.00013 2.04374 R17 2.04378 0.00008 0.00017 0.00019 0.00036 2.04414 R18 2.93388 0.00050 -0.00145 0.00025 -0.00120 2.93268 R19 2.06224 0.00036 0.00041 0.00034 0.00075 2.06299 R20 2.06452 0.00011 0.00002 0.00009 0.00010 2.06462 R21 2.96018 -0.00077 -0.00186 -0.00100 -0.00286 2.95731 R22 2.87225 -0.00047 0.00005 -0.00029 -0.00024 2.87201 R23 2.88637 -0.00005 0.00062 -0.00005 0.00057 2.88693 R24 2.83544 -0.00028 -0.00016 -0.00020 -0.00036 2.83508 R25 2.06772 0.00029 -0.00001 0.00020 0.00019 2.06792 R26 2.06450 -0.00004 0.00010 -0.00002 0.00008 2.06458 R27 2.06329 0.00024 0.00016 0.00021 0.00036 2.06365 R28 2.06563 -0.00006 -0.00003 -0.00003 -0.00006 2.06557 R29 2.59912 0.00005 -0.00003 0.00005 0.00002 2.59914 R30 2.04181 -0.00003 0.00000 0.00000 0.00000 2.04181 R31 2.76616 -0.00002 -0.00013 -0.00013 -0.00027 2.76589 R32 2.68906 0.00048 0.00038 0.00033 0.00070 2.68977 R33 2.65448 -0.00033 -0.00020 -0.00020 -0.00039 2.65408 R34 2.65412 -0.00068 -0.00041 -0.00045 -0.00086 2.65326 R35 2.61379 0.00030 0.00008 0.00014 0.00022 2.61401 R36 2.05068 0.00013 0.00015 0.00010 0.00025 2.05093 R37 2.65557 -0.00056 -0.00032 -0.00034 -0.00066 2.65490 R38 2.04970 -0.00002 0.00005 -0.00001 0.00004 2.04974 R39 2.65249 -0.00029 -0.00019 -0.00017 -0.00036 2.65213 R40 2.61634 0.00030 0.00013 0.00015 0.00028 2.61661 R41 2.05024 -0.00011 -0.00002 -0.00009 -0.00010 2.05014 R42 2.04941 0.00001 0.00002 0.00003 0.00005 2.04946 R43 2.63803 -0.00027 -0.00008 -0.00011 -0.00020 2.63783 R44 2.63535 -0.00001 0.00070 -0.00007 0.00063 2.63598 R45 2.62095 -0.00020 -0.00016 -0.00014 -0.00031 2.62064 R46 2.04594 -0.00002 -0.00008 -0.00008 -0.00017 2.04577 R47 2.62141 -0.00028 -0.00031 -0.00026 -0.00057 2.62084 R48 2.62752 0.00037 0.00020 0.00028 0.00049 2.62801 R49 2.04823 -0.00006 -0.00008 -0.00007 -0.00015 2.04807 R50 2.61757 -0.00009 0.00009 -0.00005 0.00004 2.61762 R51 2.04817 0.00006 0.00007 0.00005 0.00012 2.04829 A1 1.56029 -0.00008 -0.00007 0.00001 -0.00006 1.56023 A2 1.85534 -0.00001 0.00042 0.00004 0.00046 1.85580 A3 1.91542 -0.00005 -0.00031 -0.00004 -0.00034 1.91508 A4 2.12765 -0.00089 -0.00259 -0.00025 -0.00283 2.12482 A5 2.23341 0.00095 0.00410 0.00023 0.00435 2.23776 A6 1.77552 -0.00003 0.00028 0.00014 0.00042 1.77594 A7 1.77951 -0.00008 0.00008 0.00015 0.00022 1.77973 A8 1.95283 0.00017 0.00031 0.00011 0.00041 1.95324 A9 2.02209 0.00021 -0.00013 -0.00015 -0.00028 2.02181 A10 2.11390 -0.00009 0.00004 0.00009 0.00013 2.11403 A11 2.14715 -0.00012 0.00008 0.00007 0.00015 2.14731 A12 1.93216 -0.00004 0.00010 -0.00012 -0.00002 1.93214 A13 2.13141 0.00051 0.00198 0.00090 0.00288 2.13429 A14 2.21953 -0.00047 -0.00209 -0.00080 -0.00288 2.21664 A15 1.96616 0.00182 -0.00103 0.00286 0.00184 1.96800 A16 1.87191 -0.00030 0.00451 -0.00032 0.00418 1.87610 A17 1.89560 -0.00097 -0.00586 -0.00152 -0.00737 1.88823 A18 1.93351 -0.00047 0.00044 -0.00016 0.00028 1.93379 A19 1.90517 -0.00046 0.00085 -0.00100 -0.00014 1.90504 A20 1.88955 0.00032 0.00104 0.00003 0.00107 1.89062 A21 1.91745 -0.00029 -0.00168 0.00022 -0.00145 1.91600 A22 1.92439 0.00035 0.00089 0.00058 0.00147 1.92586 A23 1.86539 0.00011 -0.00025 0.00128 0.00103 1.86642 A24 1.90338 -0.00028 0.00127 -0.00186 -0.00059 1.90279 A25 1.92713 0.00080 -0.00135 0.00128 -0.00007 1.92706 A26 1.92602 -0.00068 0.00106 -0.00143 -0.00037 1.92566 A27 1.93805 0.00039 0.00010 0.00096 0.00106 1.93911 A28 1.91768 0.00024 0.00225 0.00127 0.00353 1.92120 A29 1.88130 -0.00035 0.00013 -0.00121 -0.00108 1.88022 A30 1.92959 -0.00054 -0.00210 -0.00097 -0.00307 1.92652 A31 1.90543 0.00009 -0.00011 -0.00002 -0.00013 1.90529 A32 1.89049 0.00016 -0.00025 -0.00006 -0.00031 1.89018 A33 1.92610 0.00007 -0.00050 0.00016 -0.00033 1.92576 A34 1.93137 0.00008 0.00035 0.00006 0.00041 1.93179 A35 1.93117 -0.00008 0.00041 -0.00008 0.00033 1.93151 A36 1.89389 -0.00007 -0.00010 -0.00014 -0.00025 1.89364 A37 1.89116 -0.00000 -0.00011 0.00002 -0.00008 1.89107 A38 1.88900 -0.00000 -0.00007 -0.00003 -0.00010 1.88889 A39 1.98757 0.00006 -0.00002 0.00006 0.00004 1.98761 A40 2.14569 -0.00024 -0.00075 -0.00028 -0.00104 2.14465 A41 2.14984 0.00018 0.00081 0.00026 0.00107 2.15091 A42 1.93118 0.00020 0.00020 0.00017 0.00037 1.93155 A43 2.10172 -0.00012 -0.00002 -0.00023 -0.00025 2.10147 A44 2.25006 -0.00008 -0.00014 0.00008 -0.00006 2.24999 A45 1.99288 -0.00036 -0.00041 -0.00035 -0.00076 1.99212 A46 2.08722 0.00022 0.00028 0.00028 0.00056 2.08778 A47 2.20308 0.00014 0.00012 0.00007 0.00019 2.20327 A48 2.11543 0.00019 0.00007 0.00017 0.00024 2.11567 A49 2.09609 0.00005 0.00020 0.00007 0.00026 2.09636 A50 2.07166 -0.00024 -0.00027 -0.00024 -0.00050 2.07116 A51 2.11079 0.00013 0.00013 0.00010 0.00023 2.11103 A52 2.09727 -0.00007 -0.00006 0.00004 -0.00002 2.09724 A53 2.07508 -0.00006 -0.00007 -0.00014 -0.00021 2.07487 A54 2.09133 0.00018 0.00027 0.00022 0.00050 2.09183 A55 2.09981 0.00004 0.00011 0.00003 0.00014 2.09995 A56 2.09203 -0.00022 -0.00038 -0.00026 -0.00064 2.09139 A57 2.09552 0.00014 0.00020 0.00025 0.00046 2.09597 A58 2.09686 0.00027 0.00033 0.00018 0.00051 2.09737 A59 2.09081 -0.00040 -0.00054 -0.00043 -0.00097 2.08984 A60 2.09140 0.00025 0.00037 0.00025 0.00063 2.09203 A61 2.09144 -0.00020 -0.00027 -0.00019 -0.00046 2.09097 A62 2.10035 -0.00004 -0.00010 -0.00006 -0.00017 2.10018 A63 2.11037 0.00008 0.00003 0.00009 0.00011 2.11048 A64 2.08026 -0.00008 0.00011 0.00002 0.00014 2.08039 A65 2.09255 0.00000 -0.00014 -0.00011 -0.00025 2.09229 A66 2.10704 0.00055 -0.00086 0.00099 0.00013 2.10717 A67 2.13500 -0.00085 0.00058 -0.00124 -0.00065 2.13435 A68 2.04091 0.00030 0.00025 0.00028 0.00054 2.04145 A69 2.09311 -0.00026 -0.00004 -0.00042 -0.00045 2.09265 A70 2.08935 0.00015 -0.00003 0.00032 0.00029 2.08964 A71 2.10073 0.00011 0.00007 0.00009 0.00016 2.10089 A72 2.06985 -0.00016 -0.00009 -0.00029 -0.00038 2.06947 A73 2.07554 -0.00014 -0.00016 -0.00021 -0.00037 2.07516 A74 2.13780 0.00030 0.00025 0.00050 0.00076 2.13856 A75 2.06277 -0.00013 -0.00024 -0.00027 -0.00051 2.06226 A76 2.09985 0.00015 0.00033 0.00041 0.00074 2.10059 A77 2.12056 -0.00002 -0.00008 -0.00014 -0.00022 2.12033 A78 2.07917 -0.00007 0.00049 -0.00001 0.00048 2.07965 A79 2.12068 0.00001 -0.00018 -0.00010 -0.00028 2.12041 A80 2.08331 0.00006 -0.00030 0.00011 -0.00020 2.08312 A81 2.07608 -0.00037 0.00107 -0.00072 0.00036 2.07643 A82 2.05418 0.00052 -0.00030 0.00080 0.00050 2.05468 A83 2.15258 -0.00015 -0.00070 -0.00008 -0.00079 2.15179 A84 3.13746 0.00036 0.00566 0.00081 0.00647 3.14393 A85 3.14017 0.00011 0.00155 -0.00157 -0.00003 3.14014 D1 0.00117 -0.00009 -0.00113 -0.00011 -0.00124 -0.00007 D2 -3.12705 -0.00020 -0.00442 -0.00316 -0.00758 -3.13463 D3 0.00309 0.00007 0.00116 0.00017 0.00133 0.00442 D4 -3.11756 -0.00000 -0.00055 -0.00080 -0.00135 -3.11891 D5 1.23414 -0.00026 0.00626 0.00422 0.01048 1.24462 D6 -0.86414 0.00005 0.00519 0.00601 0.01121 -0.85294 D7 -2.95788 0.00061 0.00356 0.00664 0.01020 -2.94768 D8 0.01038 -0.00001 -0.00212 0.00195 -0.00017 0.01021 D9 3.03706 0.00011 0.00927 0.00143 0.01072 3.04778 D10 -0.01226 -0.00002 0.00205 -0.00195 0.00011 -0.01215 D11 -3.14060 0.00001 0.00266 -0.00094 0.00172 -3.13888 D12 -3.03007 0.00001 -0.00972 -0.00135 -0.01105 -3.04112 D13 0.12478 0.00004 -0.00911 -0.00034 -0.00944 0.11534 D14 -1.29854 0.00008 -0.04563 0.00085 -0.04477 -1.34332 D15 2.85265 -0.00027 -0.04865 -0.00053 -0.04918 2.80347 D16 0.81416 0.00001 -0.04922 0.00039 -0.04884 0.76532 D17 1.70573 0.00012 -0.03239 0.00021 -0.03218 1.67355 D18 -0.42626 -0.00023 -0.03541 -0.00118 -0.03659 -0.46285 D19 -2.46475 0.00005 -0.03598 -0.00025 -0.03624 -2.50100 D20 -0.00566 0.00004 0.00161 -0.00141 0.00020 -0.00546 D21 3.12625 0.00001 0.00117 -0.00024 0.00093 3.12718 D22 -0.00129 -0.00005 -0.00045 0.00032 -0.00014 -0.00143 D23 -3.13300 -0.00002 -0.00000 -0.00088 -0.00088 -3.13388 D24 0.00803 0.00004 -0.00097 0.00099 0.00002 0.00805 D25 3.13554 0.00002 -0.00158 -0.00007 -0.00164 3.13390 D26 -0.00510 0.00009 0.00076 0.00001 0.00077 -0.00433 D27 3.12308 0.00019 0.00405 0.00307 0.00712 3.13020 D28 0.00763 -0.00003 0.00017 0.00012 0.00029 0.00792 D29 -3.13834 -0.00009 -0.00101 -0.00073 -0.00175 -3.14009 D30 1.28586 -0.00041 -0.05294 -0.00797 -0.06091 1.22495 D31 -2.88635 -0.00034 -0.05209 -0.00828 -0.06037 -2.94672 D32 -0.76729 -0.00085 -0.05081 -0.01044 -0.06125 -0.82854 D33 -2.90047 0.00013 -0.04755 -0.00654 -0.05410 -2.95456 D34 -0.78949 0.00020 -0.04671 -0.00685 -0.05356 -0.84305 D35 1.32956 -0.00032 -0.04542 -0.00901 -0.05443 1.27513 D36 -0.82137 -0.00005 -0.04546 -0.00723 -0.05269 -0.87406 D37 1.28961 0.00002 -0.04462 -0.00754 -0.05215 1.23746 D38 -2.87452 -0.00049 -0.04333 -0.00970 -0.05303 -2.92755 D39 -0.98048 -0.00002 -0.00770 -0.00361 -0.01131 -0.99180 D40 1.15972 -0.00028 -0.00874 -0.00332 -0.01205 1.14767 D41 -3.06682 -0.00015 -0.00771 -0.00339 -0.01110 -3.07792 D42 -3.08722 0.00030 -0.00699 -0.00307 -0.01006 -3.09728 D43 -0.94701 0.00005 -0.00803 -0.00278 -0.01080 -0.95781 D44 1.10964 0.00018 -0.00700 -0.00285 -0.00985 1.09979 D45 1.07624 -0.00009 -0.00681 -0.00256 -0.00937 1.06688 D46 -3.06674 -0.00034 -0.00785 -0.00226 -0.01011 -3.07684 D47 -1.01009 -0.00021 -0.00682 -0.00233 -0.00915 -1.01925 D48 0.03708 -0.00013 -0.01330 0.00191 -0.01139 0.02569 D49 -3.08066 -0.00031 -0.01234 0.00010 -0.01224 -3.09291 D50 2.12202 0.00003 -0.01622 0.00366 -0.01256 2.10946 D51 -0.99573 -0.00014 -0.01526 0.00184 -0.01341 -1.00914 D52 -2.05560 -0.00024 -0.01482 0.00124 -0.01358 -2.06918 D53 1.10984 -0.00041 -0.01385 -0.00058 -0.01443 1.09541 D54 1.02266 0.00011 -0.00276 0.00173 -0.00103 1.02163 D55 3.11917 0.00013 -0.00298 0.00170 -0.00128 3.11789 D56 -1.07031 0.00012 -0.00257 0.00165 -0.00092 -1.07124 D57 -1.11064 -0.00009 -0.00424 0.00013 -0.00412 -1.11476 D58 0.98587 -0.00007 -0.00446 0.00009 -0.00437 0.98150 D59 3.07957 -0.00007 -0.00405 0.00004 -0.00401 3.07556 D60 3.09451 -0.00002 -0.00260 0.00080 -0.00179 3.09272 D61 -1.09216 -0.00000 -0.00282 0.00077 -0.00205 -1.09421 D62 1.00154 -0.00001 -0.00241 0.00072 -0.00169 0.99985 D63 2.22138 -0.00003 0.01126 0.00313 0.01439 2.23577 D64 -0.90560 -0.00015 0.00767 -0.00020 0.00747 -0.89813 D65 -1.91661 0.00026 0.01151 0.00455 0.01606 -1.90055 D66 1.23960 0.00014 0.00792 0.00122 0.00914 1.24874 D67 0.17045 0.00016 0.00998 0.00391 0.01389 0.18434 D68 -2.95653 0.00004 0.00639 0.00058 0.00697 -2.94956 D69 -0.00665 -0.00003 -0.00101 -0.00020 -0.00121 -0.00787 D70 3.13966 0.00002 0.00026 0.00072 0.00098 3.14064 D71 3.11172 0.00004 0.00089 0.00086 0.00175 3.11348 D72 -0.02515 0.00010 0.00216 0.00179 0.00395 -0.02120 D73 3.01173 0.00004 -0.00061 0.00059 -0.00002 3.01171 D74 -0.12758 -0.00001 -0.00135 -0.00029 -0.00163 -0.12921 D75 -0.13482 -0.00002 -0.00194 -0.00039 -0.00233 -0.13715 D76 3.00906 -0.00007 -0.00268 -0.00126 -0.00394 3.00512 D77 3.14017 -0.00005 -0.00096 -0.00085 -0.00181 3.13836 D78 -0.01204 -0.00005 -0.00114 -0.00080 -0.00194 -0.01398 D79 -0.00368 0.00000 -0.00023 0.00001 -0.00022 -0.00390 D80 3.12730 0.00000 -0.00041 0.00006 -0.00035 3.12695 D81 3.14076 0.00007 0.00115 0.00114 0.00229 -3.14014 D82 -0.00552 0.00003 0.00081 0.00057 0.00138 -0.00414 D83 0.00140 0.00002 0.00043 0.00029 0.00072 0.00211 D84 3.13830 -0.00002 0.00009 -0.00028 -0.00019 3.13811 D85 0.00344 -0.00002 -0.00013 -0.00032 -0.00045 0.00299 D86 3.13969 -0.00001 -0.00012 -0.00003 -0.00015 3.13954 D87 -3.12766 -0.00002 0.00005 -0.00037 -0.00032 -3.12799 D88 0.00858 -0.00001 0.00006 -0.00008 -0.00002 0.00856 D89 3.13936 0.00001 0.00024 0.00036 0.00059 3.13995 D90 -0.00090 0.00001 0.00030 0.00034 0.00064 -0.00027 D91 0.00309 -0.00000 0.00022 0.00007 0.00029 0.00338 D92 -3.13718 0.00000 0.00028 0.00005 0.00033 -3.13684 D93 3.14159 0.00001 -0.00004 -0.00006 -0.00011 3.14148 D94 0.00165 0.00002 -0.00001 0.00017 0.00016 0.00181 D95 -0.00134 0.00001 -0.00010 -0.00005 -0.00015 -0.00148 D96 -3.14128 0.00001 -0.00007 0.00018 0.00011 -3.14116 D97 0.00107 -0.00002 -0.00026 -0.00027 -0.00053 0.00054 D98 -3.13580 0.00002 0.00007 0.00031 0.00038 -3.13542 D99 3.14100 -0.00003 -0.00030 -0.00050 -0.00080 3.14020 D100 0.00413 0.00001 0.00004 0.00008 0.00012 0.00424 D101 -3.12679 -0.00001 0.00237 -0.00082 0.00155 -3.12524 D102 0.01371 -0.00007 0.00185 -0.00111 0.00074 0.01445 D103 -0.00780 0.00014 0.00146 0.00088 0.00234 -0.00546 D104 3.13270 0.00007 0.00094 0.00060 0.00154 3.13423 D105 0.01306 -0.00016 -0.00503 0.00111 -0.00392 0.00915 D106 3.12534 0.00007 -0.00198 0.00111 -0.00087 3.12447 D107 -3.10553 -0.00033 -0.00409 -0.00065 -0.00474 -3.11027 D108 0.00674 -0.00010 -0.00104 -0.00065 -0.00169 0.00505 D109 -3.14061 -0.00005 -0.00039 -0.00035 -0.00075 -3.14136 D110 0.00246 -0.00007 -0.00057 -0.00050 -0.00107 0.00139 D111 0.00209 0.00001 0.00013 -0.00007 0.00006 0.00215 D112 -3.13802 -0.00001 -0.00005 -0.00021 -0.00026 -3.13828 D113 -3.13570 -0.00006 -0.00100 -0.00032 -0.00132 -3.13702 D114 0.00033 0.00001 0.00002 0.00003 0.00005 0.00038 D115 0.00441 -0.00003 -0.00082 -0.00018 -0.00100 0.00341 D116 3.14043 0.00003 0.00020 0.00018 0.00038 3.14081 D117 -0.00554 0.00007 0.00125 0.00042 0.00167 -0.00387 D118 3.13063 0.00011 0.00185 0.00034 0.00219 3.13282 D119 -3.14149 0.00000 0.00021 0.00006 0.00028 -3.14122 D120 -0.00533 0.00004 0.00081 -0.00002 0.00080 -0.00453 D121 3.11259 0.00021 0.00270 -0.00003 0.00268 3.11527 D122 -0.00003 -0.00000 -0.00033 -0.00000 -0.00033 -0.00036 D123 -0.02370 0.00018 0.00211 0.00005 0.00217 -0.02153 D124 -3.13631 -0.00003 -0.00092 0.00008 -0.00084 -3.13715 Item Value Threshold Converged? Maximum Force 0.001818 0.000002 NO RMS Force 0.000284 0.000001 NO Maximum Displacement 0.434511 0.000006 NO RMS Displacement 0.056637 0.000004 NO Predicted change in Energy=-1.092853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.868044 8.170536 6.751798 2 9 0 -1.797827 10.936088 2.990016 3 9 0 2.403501 9.336554 -0.051546 4 8 0 1.189917 8.333540 4.481396 5 7 0 1.071198 11.300892 4.950168 6 7 0 2.362955 11.080332 5.308648 7 7 0 2.176320 13.004494 4.107165 8 7 0 -0.466712 7.292494 6.524589 9 7 0 3.535757 3.918145 12.074612 10 6 0 2.973632 12.132954 4.780060 11 6 0 0.985924 12.440331 4.232449 12 6 0 0.031492 10.332049 5.217308 13 6 0 0.057792 9.135424 4.229472 14 6 0 -1.252372 8.298250 4.407395 15 6 0 -1.247787 7.069845 3.499173 16 6 0 -1.410046 7.887097 5.841575 17 6 0 -2.136576 7.439353 8.116513 18 6 0 -0.855878 7.033524 7.821799 19 6 0 2.784354 4.448969 11.352720 20 6 0 0.074439 6.371866 8.737758 21 6 0 -0.224861 6.230203 10.102645 22 6 0 0.656740 5.600521 10.962717 23 6 0 1.872592 5.096024 10.471827 24 6 0 2.184740 5.234188 9.110526 25 6 0 1.293068 5.864632 8.259219 26 6 0 0.176727 9.632219 2.798090 27 6 0 1.252480 9.246923 1.996353 28 6 0 1.354174 9.726053 0.698948 29 6 0 0.419532 10.589614 0.147431 30 6 0 -0.654183 10.986013 0.937368 31 6 0 -0.752949 10.504932 2.232566 32 1 0 4.039332 12.276980 4.894867 33 1 0 0.046088 12.810354 3.845285 34 1 0 1.020618 7.878184 5.325710 35 1 0 -2.097017 8.940201 4.139155 36 1 0 -2.686017 7.334414 9.040924 37 1 0 -1.153843 6.625334 10.501090 38 1 0 0.415995 5.498454 12.015401 39 1 0 3.123157 4.844647 8.730249 40 1 0 1.531470 5.966444 7.206128 41 1 0 2.004218 8.576259 2.392676 42 1 0 0.534147 10.943051 -0.870683 43 1 0 -1.411541 11.665475 0.563742 44 1 0 -0.925336 10.855242 5.167033 45 1 0 0.166111 9.959336 6.235458 46 1 0 -0.382686 6.439355 3.717583 47 1 0 -2.153735 6.478078 3.646190 48 1 0 -1.200420 7.367143 2.448394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.790056 0.000000 3 F 8.685291 5.427778 0.000000 4 O 4.652777 4.233685 4.798582 0.000000 5 N 5.344401 3.493791 5.536316 3.006496 0.000000 6 N 6.157349 4.765393 5.636851 3.099231 1.358599 7 N 7.470397 4.617377 5.549799 4.788617 2.198683 8 N 2.566900 5.247937 7.460688 2.828928 4.572879 9 N 9.350072 12.658140 13.329849 9.091512 10.551621 10 C 7.328962 5.234842 5.611535 4.207896 2.083392 11 C 6.279438 3.399362 5.476821 4.119384 1.349339 12 C 3.928626 2.944843 5.863298 2.424366 1.446032 13 C 3.981665 2.867397 4.885685 1.410032 2.497127 14 C 2.850075 3.043793 5.858809 2.443664 3.835288 15 C 3.796883 3.938225 5.574718 2.916177 5.038336 16 C 1.742011 4.192625 7.167492 2.968030 4.313371 17 C 1.712344 6.214730 9.535662 5.007913 5.935236 18 C 2.546863 6.281990 8.827065 4.127179 5.492751 19 C 8.183408 11.533166 12.413333 8.052777 9.532913 20 C 3.979631 7.574566 9.563775 4.817580 6.295607 21 C 4.688228 8.672316 10.939164 6.166365 7.344363 22 C 6.063079 9.902381 11.761085 7.054161 8.295587 23 C 6.764974 10.176238 11.358052 6.843450 8.344539 24 C 6.302093 9.264618 10.040958 5.659019 7.439990 25 C 4.990428 7.939634 9.075027 4.514209 6.368042 26 C 5.199899 2.373978 3.628550 2.355131 2.866354 27 C 6.383696 3.625606 2.350910 2.648325 3.602315 28 C 7.542131 4.080231 1.347605 4.033979 4.542363 29 C 7.763875 3.621742 2.354970 4.946375 4.898659 30 C 6.829032 2.350271 3.612216 4.795462 4.379343 31 C 5.508764 1.360660 4.067611 3.680613 3.368444 32 H 8.247600 6.284813 5.982395 4.882709 3.125000 33 H 6.202249 2.764848 5.728000 4.664210 2.133095 34 H 4.152215 4.769683 5.740565 0.974103 3.443620 35 H 2.830683 2.322412 6.162284 3.359926 4.033384 36 H 2.443836 7.097495 10.610598 6.067159 6.825240 37 H 4.402650 8.684097 11.461393 6.681907 7.591073 38 H 6.755032 10.766914 12.817660 8.086896 9.165975 39 H 7.132342 9.709378 9.890150 5.827739 7.757748 40 H 4.941676 7.318277 8.049342 3.625460 5.810124 41 H 6.550228 4.514549 2.590695 2.254939 3.851612 42 H 8.795678 4.510338 2.597365 5.990354 5.856515 43 H 7.254518 2.562816 4.511873 5.763453 5.053478 44 H 3.673315 2.346738 6.373471 3.362049 2.057129 45 H 3.559846 3.917141 6.702253 2.601562 2.066622 46 H 4.287243 4.769966 5.510257 2.577678 5.221837 47 H 3.608247 4.520076 6.527829 3.914118 5.946435 48 H 4.684623 3.658909 4.807965 3.283402 5.185894 6 7 8 9 10 6 N 0.000000 7 N 2.276135 0.000000 8 N 4.881931 6.742143 0.000000 9 N 9.922230 12.161003 7.629466 0.000000 10 C 1.326780 1.359439 6.189460 11.000435 0.000000 11 C 2.214502 1.323260 5.819303 11.858703 2.084548 12 C 2.450304 3.602036 3.346055 10.022009 3.477159 13 C 3.203289 4.412801 2.989826 10.043031 4.217873 14 C 4.650035 5.830506 2.472107 10.044785 5.718649 15 C 5.691719 6.878533 3.132538 10.312791 6.715365 16 C 4.971549 6.485210 1.307646 8.891811 6.194413 17 C 6.433242 8.102266 2.311760 7.761495 7.699093 18 C 5.749215 7.658016 1.378866 6.861374 7.065516 19 C 8.982392 11.227857 6.478111 1.169405 10.113324 20 C 6.258255 8.357754 2.457340 5.397783 7.566957 21 C 7.294035 9.359619 3.740246 4.834927 8.567540 22 C 8.056550 10.204241 4.880769 3.515030 9.287945 23 C 7.919016 10.156036 5.086995 2.592766 9.117395 24 C 6.975918 9.241825 4.237204 3.513263 8.183414 25 C 6.087204 8.306461 2.853867 4.834841 7.363471 26 C 3.630362 4.133314 4.446922 11.401210 4.243178 27 C 3.945358 4.407760 5.223058 11.626716 4.363550 28 C 4.909282 4.800005 6.570839 12.957501 5.007125 29 C 5.536774 4.959581 7.233573 14.017026 5.510588 30 C 5.312260 4.704639 6.700318 13.840106 5.407661 31 C 4.416132 4.282819 5.368720 12.595421 4.798706 32 H 2.100814 2.149550 6.914154 11.030523 1.081499 33 H 3.240722 2.155031 6.155357 12.608370 3.146933 34 H 3.472163 5.394400 1.998123 8.219216 4.713286 35 H 5.083230 5.897534 3.326128 10.950829 6.026269 36 H 7.311218 8.951766 3.355446 7.719108 8.556436 37 H 7.692615 9.626315 4.090209 5.638899 8.949867 38 H 8.940277 11.044436 5.843524 3.497684 10.144371 39 H 7.153253 9.426160 4.872787 3.494768 8.291307 40 H 5.517576 7.717094 2.493118 5.649321 6.781702 41 H 3.860307 4.751668 4.982595 10.852811 4.391975 42 H 6.445736 5.632517 8.307727 15.031288 6.268800 43 H 6.091251 5.217429 7.453010 14.730818 6.101280 44 H 3.299027 3.919550 3.840113 10.758221 4.121195 45 H 2.634717 4.224164 2.756104 9.052415 3.837314 46 H 5.622162 7.057005 2.934994 9.568209 6.694087 47 H 6.659204 7.845762 3.434312 10.486270 7.717071 48 H 5.887824 6.777434 4.142374 11.269029 6.750728 11 12 13 14 15 11 C 0.000000 12 C 2.515103 0.000000 13 C 3.432761 1.551909 0.000000 14 C 4.711414 2.537834 1.564944 0.000000 15 C 5.862532 3.902629 2.550391 1.527700 0.000000 16 C 5.390910 2.906120 2.512319 1.500259 2.486177 17 C 7.060152 4.633961 4.775039 3.908590 4.716600 18 C 6.746054 4.295471 4.261173 3.662635 4.340508 19 C 10.853317 8.934885 8.951965 8.907843 9.208982 20 C 7.612812 5.298912 5.287928 4.921730 5.447773 21 C 8.630811 6.384150 6.558534 6.145605 6.734777 22 C 9.601452 7.469138 7.628294 7.341301 7.841596 23 C 9.677545 7.643008 7.653577 7.536377 7.889907 24 C 8.784151 6.766226 6.600624 6.581919 6.829287 25 C 7.716802 5.550010 5.335058 5.219033 5.528699 26 C 3.255408 2.522591 1.519804 2.532126 3.014385 27 C 3.907561 3.611490 2.535060 3.603802 3.639982 28 C 4.470855 4.746819 3.807105 4.752398 4.654772 29 C 4.520324 5.091224 4.348400 5.117901 5.138376 30 C 3.957594 4.383571 3.843115 4.429784 4.717158 31 C 3.281612 3.090941 2.553524 3.138272 3.694453 32 H 3.128702 4.466487 5.115152 6.638528 7.550883 33 H 1.081714 2.832783 3.694976 4.728748 5.894689 34 H 4.691441 2.647938 1.925987 2.487216 3.022468 35 H 4.665205 2.762282 2.165519 1.094294 2.151512 36 H 7.916754 5.566931 5.824277 4.945090 5.731450 37 H 8.814117 6.562249 6.863076 6.319926 7.016641 38 H 10.444560 8.350183 8.600962 8.276718 8.818366 39 H 9.082532 7.211847 6.932837 7.054055 7.170831 40 H 7.145040 5.026315 4.590712 4.584757 4.762696 41 H 4.399175 3.866909 2.734055 3.839500 3.750887 42 H 5.337406 6.139187 5.431943 6.168041 6.105133 43 H 4.450578 5.051340 4.690167 5.112456 5.455583 44 H 2.653087 1.091686 2.191651 2.687417 4.149092 45 H 3.292337 1.092551 2.171300 2.848353 4.223212 46 H 6.176560 4.192109 2.779360 2.165106 1.092529 47 H 6.763847 4.700715 3.506075 2.169082 1.092037 48 H 5.805187 4.239712 2.807518 2.169641 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429746 0.000000 18 C 2.226427 1.375406 0.000000 19 C 7.732169 6.605376 5.691978 0.000000 20 C 3.589917 2.532600 1.463647 4.228380 0.000000 21 C 4.722995 3.010219 2.499153 3.713605 1.404480 22 C 5.977135 4.391446 3.769201 2.450493 2.425797 23 C 6.324953 5.206930 4.268618 1.423363 2.805017 24 C 5.535924 4.952231 3.760822 2.450212 2.426240 25 C 4.152372 3.776582 2.485078 3.714538 1.404045 26 C 3.850467 6.200455 5.749534 10.336706 6.776432 27 C 4.870719 7.225604 6.578763 10.625846 7.422956 28 C 6.121216 8.510852 7.929001 11.974803 8.804020 29 C 6.563096 8.942265 8.553852 12.994553 9.576128 30 C 5.850286 8.143488 7.940922 12.768556 9.092158 31 C 4.506637 6.777391 6.580334 11.504973 7.751409 32 H 7.061377 8.480770 7.747505 10.225292 8.084465 33 H 5.508536 7.201046 7.070925 11.566004 8.086485 34 H 2.484819 4.236630 3.234989 7.155078 3.847899 35 H 2.116410 4.251292 4.328708 9.799718 5.697255 36 H 3.488467 1.080479 2.219507 6.602663 2.939137 37 H 4.834125 2.704551 2.726536 4.579436 2.163853 38 H 6.867035 5.048172 4.643317 2.673890 3.409171 39 H 6.176639 5.896945 4.631327 2.673706 3.409859 40 H 3.768744 4.056208 2.686474 4.589845 2.152487 41 H 4.901739 7.155490 6.327366 9.895733 6.988810 42 H 7.627132 10.008913 9.632020 14.023128 10.650315 43 H 6.490890 8.685052 8.628043 13.641317 9.851141 44 H 3.082181 4.672776 4.653831 9.647013 5.818101 45 H 2.633171 3.897569 3.481567 7.962770 4.374912 46 H 2.768170 4.840115 4.173912 8.502182 5.041397 47 H 2.712586 4.572541 4.407796 9.375106 5.558786 48 H 3.439181 5.745361 5.394765 10.182396 6.493993 21 22 23 24 25 21 C 0.000000 22 C 1.383274 0.000000 23 C 2.412876 1.404915 0.000000 24 C 2.789718 2.428909 1.403448 0.000000 25 C 2.415776 2.789906 2.412932 1.384653 0.000000 26 C 8.067931 9.118451 9.074098 7.951204 6.727916 27 C 8.774685 9.697775 9.457703 8.220864 7.117937 28 C 10.155976 11.083835 10.826592 9.571904 8.489523 29 C 10.886965 11.912923 11.784908 10.589317 9.428129 30 C 10.334618 11.455552 11.488362 10.389585 9.144934 31 C 8.971640 10.112172 10.199763 9.149705 7.876491 32 H 9.048083 9.635136 9.346837 8.414999 7.744613 33 H 9.084402 10.149504 10.332380 9.470739 8.323510 34 H 5.204438 6.090650 5.911750 4.761379 3.568486 35 H 6.812655 8.080696 8.404655 7.535417 6.158468 36 H 2.898934 4.227730 5.276248 5.304722 4.313287 37 H 1.085308 2.131092 3.391011 3.874931 3.404707 38 H 2.145877 1.084674 2.160149 3.411245 3.874564 39 H 3.874592 3.411521 2.158749 1.084887 2.147432 40 H 3.397658 3.874405 3.396879 2.142357 1.084528 41 H 8.361602 9.171495 8.797842 7.505433 6.501921 42 H 11.966660 12.984106 12.830888 11.616372 10.474798 43 H 11.042692 12.214751 12.333424 11.284600 10.009248 44 H 6.800141 7.981543 8.314917 7.537902 6.276075 45 H 5.386504 6.448795 6.671634 5.887945 4.704491 46 H 6.390436 7.367226 7.246422 6.093270 4.874927 47 H 6.742982 7.886726 8.044296 7.087213 5.791096 48 H 7.799481 8.891777 8.886892 7.771281 6.499285 26 27 28 29 30 26 C 0.000000 27 C 1.395880 0.000000 28 C 2.408648 1.386783 0.000000 29 C 2.828702 2.432105 1.386890 0.000000 30 C 2.446519 2.789489 2.382823 1.390683 0.000000 31 C 1.394899 2.379102 2.720038 2.393673 1.385182 32 H 5.129420 5.034796 5.596699 6.203894 6.273554 33 H 3.348765 4.191894 4.596025 4.329581 3.503510 34 H 3.190243 3.607190 4.993276 5.876030 5.632149 35 H 2.728966 3.988083 4.935920 4.998745 4.064302 36 H 7.242112 8.294301 9.572442 9.966694 9.117573 37 H 8.375439 9.219201 10.582372 11.197736 10.522830 38 H 10.104656 10.729960 12.116719 12.913893 12.408924 39 H 8.172687 8.259832 9.563432 10.676095 10.616669 40 H 5.891013 6.162883 7.517279 8.510894 8.322890 41 H 2.149218 1.082577 2.147859 3.406752 3.871942 42 H 3.912279 3.407748 2.148783 1.083794 2.164030 43 H 3.413068 3.872825 3.380653 2.164167 1.083907 44 H 2.884825 4.169266 5.141500 5.203425 4.240364 45 H 3.452914 4.433705 5.667351 6.125810 5.458636 46 H 3.369390 3.676797 4.788655 5.533009 5.336234 47 H 4.012348 4.689431 5.616138 5.980615 5.468807 48 H 2.673834 3.123240 3.892424 4.278200 3.959519 31 32 33 34 35 31 C 0.000000 32 H 5.761419 0.000000 33 H 2.924772 4.163184 0.000000 34 H 4.428644 5.352351 5.240961 0.000000 35 H 2.808912 7.025665 4.433660 3.500778 0.000000 36 H 7.755171 9.319285 8.027764 5.276140 5.191610 37 H 9.142236 9.504731 9.164827 5.751737 6.835379 38 H 11.051476 10.477547 10.970484 7.126055 8.955228 39 H 9.448964 8.413626 9.837872 5.021345 8.068577 40 H 7.110046 7.173155 7.767929 2.729778 5.604950 41 H 3.368588 4.908969 4.885889 3.171350 4.472446 42 H 3.388026 6.878027 5.095623 6.930032 6.002742 43 H 2.136721 6.988890 3.768813 6.552504 4.547590 44 H 2.960325 5.171396 2.552086 3.560168 2.469160 45 H 4.143126 4.708556 3.722317 2.426730 3.248826 46 H 4.344109 7.417419 6.386688 2.574017 3.061190 47 H 4.491781 8.575578 6.706459 3.854556 2.511630 48 H 3.176875 7.585956 5.756183 3.670575 2.477312 36 37 38 39 40 36 H 0.000000 37 H 2.232137 0.000000 38 H 4.673408 2.455074 0.000000 39 H 6.327872 4.959784 4.306787 0.000000 40 H 4.798439 4.301374 4.959073 2.472821 0.000000 41 H 8.230412 8.917726 10.227031 7.439206 5.495811 42 H 11.028675 12.280440 13.989594 11.664965 9.539190 43 H 9.604426 11.145416 13.134402 11.566288 9.233718 44 H 5.522976 6.811498 8.797414 8.075523 5.839020 45 H 4.784923 5.572563 7.305453 6.413123 4.330079 46 H 5.868938 6.829732 8.389098 6.321460 4.007192 47 H 5.488150 6.929005 8.809476 7.507419 5.149336 48 H 6.757923 8.086925 9.880912 8.032310 5.662262 41 42 43 44 45 41 H 0.000000 42 H 4.290959 0.000000 43 H 4.955367 2.522929 0.000000 44 H 4.633908 6.212230 4.699272 0.000000 45 H 4.478673 7.183341 6.129295 1.770717 0.000000 46 H 3.466850 6.494308 6.190119 4.679255 4.362469 47 H 4.823094 6.896582 6.079591 4.793902 4.919873 48 H 3.425605 5.178042 4.698100 4.430971 4.788395 46 47 48 46 H 0.000000 47 H 1.772910 0.000000 48 H 1.772094 1.770300 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2422148 0.0695356 0.0647356 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2770615566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.002887 0.000155 -0.003057 Rot= 1.000000 -0.000184 -0.000265 -0.000262 Ang= -0.05 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3571 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1278 227. Error on total polarization charges = 0.01018 SCF Done: E(RM06L) = -1795.28975044 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033981 -0.000041725 -0.000089886 2 9 0.000030181 -0.000006871 -0.000205010 3 9 0.000314504 -0.000133466 -0.000227383 4 8 0.000262751 0.000128920 -0.000311557 5 7 0.000074469 0.000499876 0.000050986 6 7 0.000135720 -0.000244522 0.000319015 7 7 0.000174943 0.000213691 -0.000136273 8 7 -0.000186347 0.000187131 0.000024470 9 7 -0.000157883 0.000010535 -0.000002882 10 6 -0.000500274 -0.000058494 -0.000184555 11 6 0.000036469 -0.000389433 0.000125708 12 6 0.000075530 -0.000458726 -0.000212995 13 6 -0.000421390 0.000231545 -0.000198313 14 6 0.000185189 0.000146617 0.000062050 15 6 -0.000013745 0.000009366 0.000122571 16 6 0.000158356 -0.000113070 -0.000044840 17 6 -0.000038540 -0.000053827 -0.000213312 18 6 0.000171353 -0.000125451 0.000176208 19 6 0.000389327 -0.000056850 0.000028866 20 6 0.000089358 -0.000032249 -0.000029680 21 6 0.000054596 0.000014751 -0.000216875 22 6 0.000213450 -0.000085124 -0.000144518 23 6 -0.000237917 0.000025143 0.000105997 24 6 -0.000015374 -0.000041248 0.000152753 25 6 -0.000283619 0.000148426 0.000084819 26 6 0.000192833 -0.000254399 0.000100798 27 6 0.000046107 -0.000055869 0.000057966 28 6 -0.000598515 0.000268228 0.000400460 29 6 0.000310553 -0.000155963 -0.000174959 30 6 -0.000070939 -0.000029081 0.000145436 31 6 -0.000258878 0.000208710 0.000077388 32 1 -0.000017827 0.000013503 0.000000766 33 1 0.000003011 0.000204700 -0.000005717 34 1 -0.000082510 -0.000124822 0.000176279 35 1 -0.000002916 0.000118516 0.000047083 36 1 0.000031637 0.000049525 -0.000003678 37 1 -0.000036649 0.000021837 0.000007958 38 1 0.000048346 -0.000016605 -0.000008871 39 1 -0.000042566 -0.000002641 0.000045803 40 1 -0.000006325 0.000003717 0.000000036 41 1 0.000028583 -0.000019038 0.000028691 42 1 -0.000041294 0.000014196 0.000031360 43 1 -0.000003364 0.000014905 -0.000026090 44 1 0.000028837 0.000054311 0.000011743 45 1 0.000105936 -0.000008537 0.000032328 46 1 -0.000024924 -0.000026106 -0.000013930 47 1 -0.000084148 -0.000064091 -0.000001964 48 1 -0.000002113 0.000010060 0.000035748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598515 RMS 0.000165037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489067 RMS 0.000103801 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.08D-04 DEPred=-1.09D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 6.7666D-01 6.2013D-01 Trust test= 9.84D-01 RLast= 2.07D-01 DXMaxT set to 6.20D-01 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00232 0.00360 0.00505 0.00624 0.00874 Eigenvalues --- 0.00924 0.01185 0.01265 0.01481 0.01590 Eigenvalues --- 0.01729 0.01814 0.01845 0.01942 0.02049 Eigenvalues --- 0.02058 0.02118 0.02125 0.02133 0.02161 Eigenvalues --- 0.02174 0.02176 0.02202 0.02208 0.02209 Eigenvalues --- 0.02218 0.02230 0.02239 0.02246 0.02257 Eigenvalues --- 0.02258 0.02309 0.02416 0.02448 0.02499 Eigenvalues --- 0.02650 0.03029 0.04453 0.04491 0.05003 Eigenvalues --- 0.05190 0.05402 0.05592 0.05626 0.05909 Eigenvalues --- 0.06203 0.07168 0.07939 0.09646 0.12676 Eigenvalues --- 0.15623 0.15763 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16015 0.16116 0.16166 0.17389 Eigenvalues --- 0.18234 0.19025 0.20259 0.22007 0.22404 Eigenvalues --- 0.22499 0.22846 0.23310 0.23482 0.23759 Eigenvalues --- 0.24052 0.24467 0.24561 0.24931 0.24990 Eigenvalues --- 0.25000 0.25024 0.25291 0.25484 0.27483 Eigenvalues --- 0.28276 0.29520 0.29633 0.29848 0.30126 Eigenvalues --- 0.31180 0.33342 0.34357 0.34433 0.34486 Eigenvalues --- 0.34549 0.34655 0.34771 0.35084 0.35259 Eigenvalues --- 0.35395 0.35433 0.35482 0.35528 0.35579 Eigenvalues --- 0.35717 0.35804 0.35966 0.36345 0.36768 Eigenvalues --- 0.38819 0.39027 0.41431 0.41781 0.42281 Eigenvalues --- 0.43144 0.43538 0.44397 0.45162 0.46127 Eigenvalues --- 0.46675 0.46785 0.46949 0.47084 0.47192 Eigenvalues --- 0.47678 0.48027 0.49129 0.49996 0.51598 Eigenvalues --- 0.52887 0.53461 0.54167 0.56987 0.58819 Eigenvalues --- 0.62841 0.66502 1.22145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.41147702D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83320 0.02027 -0.02420 -0.54531 0.23752 RFO-DIIS coefs: 0.04761 0.03115 0.15319 0.24253 0.00403 Iteration 1 RMS(Cart)= 0.06598074 RMS(Int)= 0.00163296 Iteration 2 RMS(Cart)= 0.00255387 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000393 RMS(Int)= 0.00001072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29192 -0.00010 0.00054 -0.00013 0.00041 3.29233 R2 3.23586 -0.00002 -0.00043 0.00015 -0.00028 3.23558 R3 2.57127 -0.00014 -0.00138 0.00015 -0.00123 2.57005 R4 2.54660 0.00041 0.00113 -0.00010 0.00103 2.54764 R5 2.66457 0.00012 0.00075 -0.00024 0.00051 2.66509 R6 1.84079 0.00023 0.00058 -0.00000 0.00058 1.84137 R7 2.56738 -0.00004 0.00050 0.00005 0.00054 2.56792 R8 2.54988 -0.00006 -0.00059 0.00017 -0.00042 2.54946 R9 2.73260 0.00006 0.00154 -0.00054 0.00100 2.73360 R10 2.50725 0.00001 -0.00043 0.00006 -0.00036 2.50689 R11 2.56897 -0.00008 0.00001 -0.00029 -0.00027 2.56870 R12 2.50060 -0.00003 0.00073 -0.00021 0.00052 2.50112 R13 2.47109 -0.00005 -0.00028 -0.00018 -0.00046 2.47064 R14 2.60568 0.00004 0.00033 -0.00003 0.00030 2.60598 R15 2.20985 -0.00011 0.00008 -0.00018 -0.00010 2.20975 R16 2.04374 -0.00002 -0.00001 0.00003 0.00002 2.04376 R17 2.04414 0.00007 0.00014 0.00017 0.00032 2.04446 R18 2.93268 -0.00013 -0.00080 -0.00065 -0.00146 2.93122 R19 2.06299 0.00000 0.00015 0.00011 0.00026 2.06325 R20 2.06462 0.00005 -0.00037 0.00025 -0.00012 2.06450 R21 2.95731 -0.00016 -0.00193 -0.00008 -0.00201 2.95530 R22 2.87201 -0.00025 -0.00016 -0.00021 -0.00037 2.87164 R23 2.88693 -0.00002 0.00054 0.00001 0.00055 2.88748 R24 2.83508 -0.00010 0.00000 -0.00008 -0.00007 2.83501 R25 2.06792 0.00006 -0.00026 0.00017 -0.00010 2.06782 R26 2.06458 -0.00001 0.00011 -0.00002 0.00009 2.06467 R27 2.06365 0.00010 0.00015 0.00015 0.00030 2.06395 R28 2.06557 -0.00003 -0.00003 -0.00001 -0.00004 2.06553 R29 2.59914 0.00002 -0.00011 0.00001 -0.00009 2.59905 R30 2.04181 -0.00002 -0.00004 0.00002 -0.00002 2.04179 R31 2.76589 0.00002 -0.00008 -0.00009 -0.00017 2.76572 R32 2.68977 0.00018 0.00003 0.00041 0.00043 2.69020 R33 2.65408 -0.00014 0.00002 -0.00025 -0.00023 2.65386 R34 2.65326 -0.00027 -0.00023 -0.00035 -0.00058 2.65268 R35 2.61401 0.00015 0.00020 0.00004 0.00023 2.61424 R36 2.05093 0.00004 -0.00003 0.00018 0.00015 2.05108 R37 2.65490 -0.00023 -0.00020 -0.00026 -0.00046 2.65444 R38 2.04974 -0.00002 -0.00009 0.00007 -0.00002 2.04972 R39 2.65213 -0.00013 -0.00003 -0.00020 -0.00023 2.65190 R40 2.61661 0.00015 0.00020 0.00006 0.00026 2.61688 R41 2.05014 -0.00005 -0.00015 0.00002 -0.00013 2.05001 R42 2.04946 -0.00000 -0.00005 0.00004 -0.00001 2.04945 R43 2.63783 -0.00012 0.00007 -0.00020 -0.00013 2.63770 R44 2.63598 0.00030 0.00074 0.00046 0.00120 2.63717 R45 2.62064 -0.00014 -0.00034 -0.00003 -0.00037 2.62027 R46 2.04577 0.00004 0.00004 0.00001 0.00005 2.04582 R47 2.62084 -0.00019 -0.00032 -0.00021 -0.00053 2.62032 R48 2.62801 0.00014 0.00015 0.00020 0.00035 2.62836 R49 2.04807 -0.00003 -0.00006 -0.00005 -0.00012 2.04796 R50 2.61762 -0.00001 0.00029 -0.00011 0.00018 2.61780 R51 2.04829 0.00002 -0.00002 0.00008 0.00006 2.04834 A1 1.56023 -0.00005 -0.00017 -0.00002 -0.00020 1.56003 A2 1.85580 -0.00005 -0.00056 0.00031 -0.00025 1.85555 A3 1.91508 0.00014 -0.00004 -0.00004 -0.00006 1.91502 A4 2.12482 -0.00019 -0.00498 -0.00042 -0.00535 2.11947 A5 2.23776 0.00005 0.00553 0.00046 0.00602 2.24378 A6 1.77594 -0.00030 -0.00011 -0.00007 -0.00019 1.77575 A7 1.77973 -0.00022 -0.00045 0.00013 -0.00032 1.77942 A8 1.95324 0.00009 0.00024 0.00022 0.00046 1.95370 A9 2.02181 0.00032 0.00040 0.00005 0.00046 2.02227 A10 2.11403 -0.00015 -0.00006 -0.00004 -0.00010 2.11393 A11 2.14731 -0.00017 -0.00034 -0.00003 -0.00036 2.14694 A12 1.93214 0.00005 0.00019 -0.00005 0.00013 1.93227 A13 2.13429 0.00014 0.00206 0.00073 0.00280 2.13709 A14 2.21664 -0.00019 -0.00228 -0.00066 -0.00293 2.21371 A15 1.96800 0.00026 -0.00191 0.00040 -0.00150 1.96649 A16 1.87610 -0.00013 0.00593 -0.00015 0.00577 1.88186 A17 1.88823 -0.00011 -0.00734 -0.00016 -0.00751 1.88072 A18 1.93379 -0.00001 0.00035 -0.00022 0.00014 1.93393 A19 1.90504 -0.00007 0.00250 -0.00023 0.00232 1.90736 A20 1.89062 0.00005 0.00032 0.00037 0.00067 1.89129 A21 1.91600 -0.00002 -0.00088 -0.00023 -0.00110 1.91490 A22 1.92586 0.00012 0.00081 0.00030 0.00111 1.92696 A23 1.86642 -0.00022 -0.00023 -0.00121 -0.00142 1.86500 A24 1.90279 -0.00016 0.00143 -0.00026 0.00116 1.90395 A25 1.92706 0.00023 -0.00300 0.00072 -0.00227 1.92479 A26 1.92566 0.00006 0.00178 0.00068 0.00245 1.92811 A27 1.93911 0.00011 0.00030 0.00040 0.00069 1.93980 A28 1.92120 0.00013 0.00313 0.00080 0.00394 1.92514 A29 1.88022 -0.00009 0.00024 -0.00027 -0.00003 1.88019 A30 1.92652 -0.00021 -0.00142 -0.00112 -0.00253 1.92399 A31 1.90529 0.00004 -0.00084 0.00026 -0.00058 1.90471 A32 1.89018 0.00002 -0.00146 -0.00007 -0.00153 1.88865 A33 1.92576 0.00005 0.00028 -0.00031 -0.00003 1.92573 A34 1.93179 0.00002 0.00007 0.00025 0.00032 1.93211 A35 1.93151 -0.00004 -0.00007 0.00016 0.00009 1.93159 A36 1.89364 -0.00003 -0.00005 -0.00003 -0.00009 1.89355 A37 1.89107 -0.00000 0.00027 -0.00018 0.00009 1.89116 A38 1.88889 -0.00000 -0.00050 0.00011 -0.00039 1.88850 A39 1.98761 0.00003 -0.00012 -0.00004 -0.00015 1.98746 A40 2.14465 -0.00022 -0.00319 -0.00007 -0.00323 2.14141 A41 2.15091 0.00019 0.00327 0.00011 0.00341 2.15431 A42 1.93155 0.00012 0.00050 0.00004 0.00054 1.93209 A43 2.10147 -0.00006 -0.00006 0.00007 0.00001 2.10148 A44 2.24999 -0.00006 -0.00040 -0.00011 -0.00051 2.24948 A45 1.99212 -0.00018 -0.00045 -0.00020 -0.00065 1.99147 A46 2.08778 0.00013 0.00063 0.00009 0.00072 2.08849 A47 2.20327 0.00005 -0.00019 0.00011 -0.00008 2.20319 A48 2.11567 0.00006 -0.00013 0.00015 0.00002 2.11569 A49 2.09636 0.00006 0.00037 0.00005 0.00042 2.09678 A50 2.07116 -0.00012 -0.00024 -0.00019 -0.00044 2.07072 A51 2.11103 0.00005 0.00012 0.00008 0.00019 2.11122 A52 2.09724 -0.00004 -0.00004 -0.00009 -0.00013 2.09712 A53 2.07487 -0.00001 -0.00007 0.00000 -0.00007 2.07480 A54 2.09183 0.00008 0.00003 0.00029 0.00032 2.09215 A55 2.09995 0.00001 -0.00007 0.00013 0.00006 2.10002 A56 2.09139 -0.00009 0.00004 -0.00042 -0.00038 2.09101 A57 2.09597 0.00014 0.00012 0.00025 0.00037 2.09634 A58 2.09737 0.00002 -0.00006 0.00029 0.00023 2.09761 A59 2.08984 -0.00016 -0.00007 -0.00054 -0.00060 2.08924 A60 2.09203 0.00009 -0.00005 0.00038 0.00033 2.09236 A61 2.09097 -0.00008 0.00017 -0.00038 -0.00021 2.09076 A62 2.10018 -0.00001 -0.00012 0.00000 -0.00012 2.10006 A63 2.11048 0.00006 0.00022 -0.00002 0.00020 2.11068 A64 2.08039 -0.00004 0.00025 -0.00010 0.00015 2.08054 A65 2.09229 -0.00002 -0.00047 0.00012 -0.00035 2.09194 A66 2.10717 -0.00049 -0.00074 -0.00094 -0.00167 2.10551 A67 2.13435 0.00045 0.00050 0.00079 0.00130 2.13564 A68 2.04145 0.00004 0.00015 0.00017 0.00032 2.04177 A69 2.09265 -0.00002 -0.00001 -0.00007 -0.00009 2.09257 A70 2.08964 -0.00000 0.00028 -0.00024 0.00004 2.08968 A71 2.10089 0.00002 -0.00027 0.00032 0.00004 2.10094 A72 2.06947 -0.00008 -0.00040 0.00006 -0.00035 2.06912 A73 2.07516 -0.00006 -0.00000 -0.00016 -0.00017 2.07500 A74 2.13856 0.00014 0.00041 0.00011 0.00051 2.13907 A75 2.06226 -0.00005 -0.00036 -0.00002 -0.00039 2.06187 A76 2.10059 0.00007 0.00065 -0.00002 0.00064 2.10123 A77 2.12033 -0.00002 -0.00029 0.00004 -0.00025 2.12009 A78 2.07965 0.00004 0.00055 0.00010 0.00065 2.08030 A79 2.12041 -0.00004 -0.00045 -0.00000 -0.00045 2.11995 A80 2.08312 0.00000 -0.00010 -0.00009 -0.00019 2.08293 A81 2.07643 0.00026 0.00098 0.00062 0.00160 2.07804 A82 2.05468 -0.00011 -0.00022 -0.00028 -0.00050 2.05417 A83 2.15179 -0.00015 -0.00072 -0.00028 -0.00100 2.15079 A84 3.14393 -0.00022 -0.00191 0.00005 -0.00186 3.14207 A85 3.14014 0.00011 0.00100 0.00165 0.00265 3.14279 D1 -0.00007 -0.00001 -0.00072 0.00176 0.00104 0.00097 D2 -3.13463 -0.00005 -0.00808 0.00105 -0.00706 3.14150 D3 0.00442 0.00001 0.00080 -0.00159 -0.00080 0.00362 D4 -3.11891 -0.00002 -0.00106 -0.00158 -0.00264 -3.12155 D5 1.24462 -0.00006 -0.00126 0.00048 -0.00079 1.24383 D6 -0.85294 0.00007 -0.00298 0.00076 -0.00223 -0.85517 D7 -2.94768 0.00007 -0.00546 0.00050 -0.00495 -2.95263 D8 0.01021 -0.00006 -0.00031 -0.00124 -0.00156 0.00865 D9 3.04778 -0.00007 0.00587 -0.00122 0.00473 3.05251 D10 -0.01215 0.00004 0.00033 0.00089 0.00122 -0.01093 D11 -3.13888 0.00005 0.00190 -0.00009 0.00180 -3.13708 D12 -3.04112 0.00008 -0.00572 0.00093 -0.00473 -3.04585 D13 0.11534 0.00009 -0.00415 -0.00004 -0.00415 0.11119 D14 -1.34332 0.00002 -0.06157 0.00086 -0.06069 -1.40400 D15 2.80347 -0.00003 -0.06493 0.00099 -0.06393 2.73954 D16 0.76532 0.00003 -0.06450 0.00071 -0.06383 0.70149 D17 1.67355 0.00000 -0.05457 0.00084 -0.05371 1.61985 D18 -0.46285 -0.00006 -0.05793 0.00096 -0.05695 -0.51979 D19 -2.50100 0.00000 -0.05751 0.00069 -0.05685 -2.55784 D20 -0.00546 0.00005 0.00020 0.00126 0.00148 -0.00399 D21 3.12718 0.00000 0.00058 0.00004 0.00062 3.12780 D22 -0.00143 -0.00002 -0.00001 -0.00077 -0.00079 -0.00222 D23 -3.13388 0.00002 -0.00040 0.00048 0.00008 -3.13380 D24 0.00805 -0.00001 -0.00019 -0.00010 -0.00028 0.00776 D25 3.13390 -0.00002 -0.00179 0.00094 -0.00083 3.13307 D26 -0.00433 0.00001 0.00043 -0.00141 -0.00098 -0.00531 D27 3.13020 0.00005 0.00788 -0.00069 0.00716 3.13736 D28 0.00792 0.00000 0.00021 0.00014 0.00035 0.00827 D29 -3.14009 0.00000 -0.00135 0.00076 -0.00059 -3.14068 D30 1.22495 -0.00006 -0.06441 -0.00069 -0.06510 1.15986 D31 -2.94672 -0.00002 -0.06306 -0.00063 -0.06369 -3.01040 D32 -0.82854 0.00009 -0.06184 0.00049 -0.06133 -0.88987 D33 -2.95456 -0.00005 -0.05786 -0.00076 -0.05862 -3.01318 D34 -0.84305 -0.00002 -0.05651 -0.00070 -0.05721 -0.90025 D35 1.27513 0.00010 -0.05529 0.00042 -0.05486 1.22027 D36 -0.87406 -0.00003 -0.05565 -0.00058 -0.05624 -0.93030 D37 1.23746 -0.00000 -0.05431 -0.00052 -0.05484 1.18262 D38 -2.92755 0.00011 -0.05308 0.00060 -0.05248 -2.98003 D39 -0.99180 0.00008 -0.01169 0.00057 -0.01111 -1.00291 D40 1.14767 -0.00002 -0.01111 -0.00002 -0.01113 1.13654 D41 -3.07792 0.00002 -0.01098 0.00019 -0.01079 -3.08871 D42 -3.09728 0.00013 -0.01202 0.00083 -0.01119 -3.10846 D43 -0.95781 0.00003 -0.01144 0.00024 -0.01120 -0.96902 D44 1.09979 0.00007 -0.01131 0.00045 -0.01086 1.08892 D45 1.06688 -0.00008 -0.01035 -0.00032 -0.01067 1.05621 D46 -3.07684 -0.00019 -0.00977 -0.00091 -0.01068 -3.08753 D47 -1.01925 -0.00014 -0.00964 -0.00070 -0.01034 -1.02959 D48 0.02569 -0.00001 -0.01566 0.00113 -0.01453 0.01116 D49 -3.09291 -0.00001 -0.01220 0.00024 -0.01196 -3.10487 D50 2.10946 -0.00004 -0.01849 0.00054 -0.01796 2.09150 D51 -1.00914 -0.00004 -0.01504 -0.00035 -0.01539 -1.02454 D52 -2.06918 -0.00005 -0.01752 0.00112 -0.01639 -2.08557 D53 1.09541 -0.00006 -0.01406 0.00023 -0.01383 1.08158 D54 1.02163 0.00004 0.00063 -0.00059 0.00004 1.02167 D55 3.11789 0.00005 0.00079 -0.00067 0.00011 3.11800 D56 -1.07124 0.00004 0.00016 -0.00027 -0.00011 -1.07134 D57 -1.11476 -0.00005 -0.00257 -0.00111 -0.00369 -1.11844 D58 0.98150 -0.00005 -0.00241 -0.00119 -0.00361 0.97789 D59 3.07556 -0.00006 -0.00304 -0.00079 -0.00383 3.07173 D60 3.09272 0.00002 0.00057 -0.00052 0.00006 3.09278 D61 -1.09421 0.00003 0.00073 -0.00060 0.00013 -1.09408 D62 0.99985 0.00002 0.00011 -0.00019 -0.00009 0.99977 D63 2.23577 0.00005 0.03006 0.00126 0.03132 2.26709 D64 -0.89813 0.00001 0.02197 0.00048 0.02246 -0.87567 D65 -1.90055 0.00014 0.03160 0.00156 0.03315 -1.86739 D66 1.24874 0.00010 0.02351 0.00078 0.02429 1.27303 D67 0.18434 0.00008 0.02886 0.00117 0.03003 0.21436 D68 -2.94956 0.00004 0.02078 0.00039 0.02117 -2.92840 D69 -0.00787 -0.00001 -0.00075 0.00118 0.00044 -0.00743 D70 3.14064 -0.00001 0.00093 0.00051 0.00145 -3.14109 D71 3.11348 0.00003 0.00132 0.00117 0.00250 3.11597 D72 -0.02120 0.00003 0.00300 0.00051 0.00351 -0.01769 D73 3.01171 -0.00000 -0.00153 -0.00124 -0.00277 3.00893 D74 -0.12921 -0.00001 -0.00274 -0.00119 -0.00393 -0.13314 D75 -0.13715 -0.00000 -0.00330 -0.00054 -0.00384 -0.14099 D76 3.00512 -0.00001 -0.00451 -0.00049 -0.00500 3.00012 D77 3.13836 -0.00000 -0.00112 -0.00016 -0.00127 3.13709 D78 -0.01398 -0.00001 -0.00082 -0.00055 -0.00138 -0.01536 D79 -0.00390 0.00000 0.00007 -0.00020 -0.00013 -0.00403 D80 3.12695 -0.00000 0.00036 -0.00060 -0.00024 3.12671 D81 -3.14014 0.00001 0.00146 0.00024 0.00170 -3.13844 D82 -0.00414 0.00000 0.00069 0.00026 0.00095 -0.00319 D83 0.00211 0.00001 0.00028 0.00029 0.00057 0.00268 D84 3.13811 -0.00000 -0.00049 0.00030 -0.00018 3.13793 D85 0.00299 -0.00000 -0.00029 -0.00003 -0.00032 0.00267 D86 3.13954 -0.00001 -0.00020 -0.00015 -0.00036 3.13919 D87 -3.12799 -0.00000 -0.00058 0.00037 -0.00021 -3.12820 D88 0.00856 -0.00000 -0.00049 0.00024 -0.00025 0.00831 D89 3.13995 -0.00001 -0.00004 0.00009 0.00005 3.14001 D90 -0.00027 -0.00000 0.00016 0.00018 0.00034 0.00007 D91 0.00338 -0.00001 -0.00012 0.00022 0.00009 0.00347 D92 -3.13684 0.00000 0.00007 0.00030 0.00038 -3.13647 D93 3.14148 0.00001 0.00038 -0.00001 0.00038 -3.14133 D94 0.00181 0.00001 0.00057 -0.00009 0.00048 0.00228 D95 -0.00148 0.00001 0.00019 -0.00009 0.00009 -0.00139 D96 -3.14116 0.00000 0.00037 -0.00018 0.00019 -3.14097 D97 0.00054 -0.00001 -0.00041 -0.00014 -0.00055 -0.00001 D98 -3.13542 -0.00000 0.00036 -0.00015 0.00020 -3.13522 D99 3.14020 -0.00001 -0.00060 -0.00006 -0.00065 3.13955 D100 0.00424 0.00000 0.00017 -0.00007 0.00010 0.00435 D101 -3.12524 -0.00001 0.00530 -0.00126 0.00405 -3.12119 D102 0.01445 -0.00001 0.00455 -0.00151 0.00305 0.01750 D103 -0.00546 0.00000 0.00203 -0.00040 0.00163 -0.00382 D104 3.13423 -0.00000 0.00128 -0.00065 0.00063 3.13486 D105 0.00915 -0.00003 -0.00726 -0.00139 -0.00864 0.00050 D106 3.12447 0.00000 -0.00513 0.00135 -0.00378 3.12069 D107 -3.11027 -0.00003 -0.00390 -0.00224 -0.00614 -3.11641 D108 0.00505 0.00000 -0.00178 0.00050 -0.00128 0.00377 D109 -3.14136 0.00000 -0.00064 0.00016 -0.00048 3.14135 D110 0.00139 -0.00001 -0.00063 0.00006 -0.00057 0.00083 D111 0.00215 0.00001 0.00012 0.00042 0.00053 0.00268 D112 -3.13828 -0.00000 0.00013 0.00032 0.00044 -3.13784 D113 -3.13702 -0.00001 -0.00115 0.00011 -0.00104 -3.13807 D114 0.00038 -0.00000 -0.00006 0.00012 0.00006 0.00044 D115 0.00341 0.00000 -0.00116 0.00021 -0.00095 0.00245 D116 3.14081 0.00001 -0.00007 0.00022 0.00015 3.14096 D117 -0.00387 0.00000 0.00144 -0.00012 0.00132 -0.00255 D118 3.13282 0.00001 0.00170 0.00062 0.00232 3.13514 D119 -3.14122 0.00000 0.00033 -0.00013 0.00020 -3.14101 D120 -0.00453 0.00000 0.00059 0.00061 0.00120 -0.00333 D121 3.11527 0.00003 0.00214 0.00247 0.00462 3.11988 D122 -0.00036 -0.00001 0.00003 -0.00024 -0.00021 -0.00057 D123 -0.02153 0.00003 0.00188 0.00176 0.00364 -0.01789 D124 -3.13715 -0.00001 -0.00023 -0.00096 -0.00119 -3.13835 Item Value Threshold Converged? Maximum Force 0.000489 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.457643 0.000006 NO RMS Displacement 0.066548 0.000004 NO Predicted change in Energy=-7.365313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.894356 8.119726 6.738955 2 9 0 -1.857623 10.904003 2.956392 3 9 0 2.394441 9.372796 -0.050366 4 8 0 1.167604 8.351459 4.469217 5 7 0 1.090190 11.275152 4.973241 6 7 0 2.338427 11.034319 5.453317 7 7 0 2.318924 12.907120 4.159785 8 7 0 -0.468757 7.309129 6.520427 9 7 0 3.579446 3.985280 12.070785 10 6 0 3.026180 12.043715 4.935678 11 6 0 1.104188 12.383486 4.204141 12 6 0 0.003325 10.347443 5.198224 13 6 0 0.029992 9.146059 4.217412 14 6 0 -1.274992 8.304630 4.403767 15 6 0 -1.276062 7.079672 3.490404 16 6 0 -1.423032 7.883999 5.836184 17 6 0 -2.151571 7.398000 8.102408 18 6 0 -0.858581 7.029013 7.813206 19 6 0 2.822329 4.505544 11.347267 20 6 0 0.082598 6.384120 8.729880 21 6 0 -0.220282 6.226413 10.092091 22 6 0 0.671065 5.611273 10.952841 23 6 0 1.900455 5.137618 10.465650 24 6 0 2.216139 5.292182 9.107056 25 6 0 1.314905 5.908254 8.255068 26 6 0 0.144819 9.638425 2.784373 27 6 0 1.231620 9.268945 1.990247 28 6 0 1.333416 9.746706 0.692554 29 6 0 0.388407 10.592942 0.132612 30 6 0 -0.697641 10.972162 0.914411 31 6 0 -0.797154 10.493322 2.210485 32 1 0 4.082169 12.162072 5.137041 33 1 0 0.215079 12.765640 3.720499 34 1 0 1.004482 7.900968 5.317700 35 1 0 -2.123991 8.944999 4.145898 36 1 0 -2.702926 7.272570 9.023104 37 1 0 -1.160162 6.597603 10.488207 38 1 0 0.427396 5.496952 12.003580 39 1 0 3.164942 4.926390 8.729164 40 1 0 1.556745 6.022191 7.204010 41 1 0 1.992250 8.612292 2.393080 42 1 0 0.503296 10.945888 -0.885576 43 1 0 -1.464837 11.636195 0.533112 44 1 0 -0.933118 10.901453 5.107496 45 1 0 0.086995 9.978421 6.223092 46 1 0 -0.407239 6.450546 3.697927 47 1 0 -2.179094 6.484702 3.643493 48 1 0 -1.239768 7.381222 2.440419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809865 0.000000 3 F 8.696921 5.428189 0.000000 4 O 4.658854 4.237466 4.793213 0.000000 5 N 5.380620 3.590965 5.527807 2.967829 0.000000 6 N 6.126152 4.884512 5.749289 3.088206 1.358886 7 N 7.533230 4.785831 5.497502 4.709069 2.198822 8 N 2.566778 5.249230 7.458683 2.823400 4.533590 9 N 9.350516 12.668962 13.317352 9.091992 10.474433 10 C 7.328182 5.391479 5.691532 4.159885 2.083304 11 C 6.371286 3.538089 5.369343 4.041229 1.349116 12 C 3.966500 2.966260 5.849366 2.423004 1.446561 13 C 3.995416 2.871173 4.884257 1.410303 2.495663 14 C 2.847741 3.031682 5.868989 2.443921 3.839582 15 C 3.775403 3.904983 5.591786 2.923529 5.039842 16 C 1.742227 4.195533 7.172245 2.966228 4.308234 17 C 1.712197 6.233775 9.541162 5.012592 5.944157 18 C 2.547164 6.293034 8.826734 4.127535 5.467431 19 C 8.184089 11.543353 12.400777 8.052126 9.458123 20 C 3.979744 7.584653 9.558741 4.816732 6.248981 21 C 4.688158 8.687862 10.936450 6.169178 7.308196 22 C 6.063118 9.917180 11.755409 7.056383 8.246867 23 C 6.765458 10.186427 11.347570 6.842737 8.276014 24 C 6.302385 9.269236 10.027043 5.654038 7.358812 25 C 4.990699 7.943451 9.063591 4.508172 6.294798 26 C 5.213612 2.375089 3.628651 2.353948 2.892013 27 C 6.394890 3.626330 2.350966 2.644083 3.597655 28 C 7.555137 4.080077 1.348152 4.029565 4.551877 29 C 7.780559 3.621483 2.355082 4.943434 4.938582 30 C 6.847427 2.349444 3.612443 4.794149 4.445474 31 C 5.526234 1.360011 4.068575 3.680995 3.436007 32 H 8.220619 6.451286 6.126800 4.843702 3.124963 33 H 6.353281 2.888883 5.520909 4.577431 2.134651 34 H 4.155569 4.773431 5.737107 0.974409 3.392803 35 H 2.828159 2.307287 6.181251 3.360270 4.055252 36 H 2.443697 7.120874 10.617060 6.073128 6.841768 37 H 4.402405 8.704009 11.462915 6.687506 7.573533 38 H 6.754942 10.784671 12.813628 8.090905 9.124284 39 H 7.132560 9.709939 9.871391 5.819588 7.662789 40 H 4.942491 7.316574 8.034567 3.613310 5.726046 41 H 6.558061 4.515616 2.590473 2.249094 3.815988 42 H 8.812758 4.509590 2.597811 5.987167 5.897337 43 H 7.274722 2.561771 4.511923 5.762999 5.135490 44 H 3.774404 2.341360 6.325582 3.364952 2.061904 45 H 3.550959 3.912745 6.711733 2.625032 2.061563 46 H 4.268461 4.742021 5.517124 2.586211 5.210137 47 H 3.573064 4.483936 6.550031 3.920075 5.950198 48 H 4.664811 3.613580 4.835065 3.294362 5.196786 6 7 8 9 10 6 N 0.000000 7 N 2.276179 0.000000 8 N 4.784981 6.684407 0.000000 9 N 9.747818 11.990498 7.631670 0.000000 10 C 1.326588 1.359297 6.094450 10.777487 0.000000 11 C 2.214507 1.323535 5.795553 11.770337 2.084381 12 C 2.447361 3.604484 3.347003 10.024861 3.476194 13 C 3.228290 4.403194 2.987798 10.045283 4.229593 14 C 4.648608 5.844543 2.474123 10.050149 5.723965 15 C 5.705856 6.879764 3.144110 10.333158 6.726056 16 C 4.921350 6.484158 1.307404 8.893539 6.157081 17 C 6.356145 8.116649 2.311368 7.761393 7.643294 18 C 5.642022 7.615521 1.379023 6.862024 6.965542 19 C 8.808956 11.067962 6.479947 1.169350 9.898184 20 C 6.119557 8.272632 2.457909 5.398520 7.422375 21 C 7.154102 9.288254 3.740428 4.834856 8.424317 22 C 7.901537 10.103981 4.881414 3.514588 9.117518 23 C 7.751540 10.015199 5.088556 2.592943 8.918633 24 C 6.807121 9.081483 4.238796 3.514297 7.977453 25 C 5.930763 8.170895 2.855325 4.835873 7.182667 26 C 3.726084 4.159671 4.445244 11.401410 4.326173 27 C 4.041587 4.373265 5.220603 11.620957 4.426665 28 C 5.033176 4.793864 6.569149 12.950012 5.113296 29 C 5.683950 5.029954 7.233418 14.012990 5.668512 30 C 5.461066 4.834893 6.700567 13.841049 5.584412 31 C 4.543183 4.397288 5.368662 12.598998 4.944520 32 H 2.100593 2.149222 6.795273 10.732635 1.081511 33 H 3.241718 2.153870 6.170959 12.575410 3.146446 34 H 3.408180 5.303780 1.991798 8.219927 4.625533 35 H 5.097821 5.952990 3.324794 10.951339 6.062182 36 H 7.232522 8.978809 3.355032 7.717695 8.502561 37 H 7.568004 9.589732 4.089938 5.638499 8.832677 38 H 8.787515 10.955071 5.843975 3.496439 9.978428 39 H 6.980050 9.235097 4.874396 3.496273 8.066357 40 H 5.366319 7.566404 2.495226 5.650294 6.600251 41 H 3.918049 4.655482 4.978934 10.843726 4.394142 42 H 6.599779 5.709519 8.307814 15.025978 6.438724 43 H 6.247839 5.393038 7.454101 14.734286 6.302213 44 H 3.292454 3.936576 3.888033 10.802040 4.124357 45 H 2.603156 4.220903 2.742697 9.072511 3.815978 46 H 5.624148 7.023718 2.950839 9.595620 6.678617 47 H 6.662018 7.857874 3.446981 10.508431 7.724458 48 H 5.935162 6.793825 4.152845 11.291642 6.794371 11 12 13 14 15 11 C 0.000000 12 C 2.519043 0.000000 13 C 3.411013 1.551137 0.000000 14 C 4.726248 2.537388 1.563878 0.000000 15 C 5.857086 3.902794 2.550348 1.527990 0.000000 16 C 5.412559 2.917198 2.514855 1.500221 2.484195 17 C 7.116988 4.666590 4.786242 3.907724 4.705149 18 C 6.748940 4.311958 4.266283 3.663996 4.343210 19 C 10.772104 8.937857 8.953566 8.912534 9.227851 20 C 7.584085 5.309124 5.290882 4.924089 5.457276 21 C 8.621585 6.401782 6.564969 6.147229 6.739807 22 C 9.570549 7.482833 7.633589 7.343819 7.850826 23 C 9.609534 7.647689 7.655501 7.540546 7.906699 24 C 8.692618 6.762483 6.598501 6.586635 6.851085 25 C 7.640880 5.547156 5.332640 5.223285 5.548635 26 C 3.235968 2.519802 1.519609 2.533241 3.010747 27 C 3.823341 3.600415 2.533629 3.610830 3.651282 28 C 4.397317 4.736148 3.805827 4.759883 4.663734 29 C 4.505079 5.086156 4.348278 5.123089 5.136953 30 C 4.007587 4.385508 3.843686 4.429974 4.703380 31 C 3.341031 3.096552 2.554809 3.135154 3.677030 32 H 3.128529 4.464705 5.134412 6.642042 7.566560 33 H 1.081880 2.841863 3.658216 4.752660 5.882744 34 H 4.619840 2.646097 1.926269 2.488819 3.035526 35 H 4.716749 2.756757 2.164528 1.094243 2.151301 36 H 7.989868 5.604314 5.837249 4.943927 5.716985 37 H 8.837036 6.587785 6.872697 6.320406 7.015345 38 H 10.426584 8.367793 8.608038 8.278788 8.825018 39 H 8.962747 7.200776 6.927440 7.059361 7.197482 40 H 7.047701 5.014388 4.583589 4.590165 4.788938 41 H 4.276740 3.851676 2.731950 3.848687 3.772918 42 H 5.322873 6.133574 5.431748 6.173791 6.104338 43 H 4.542553 5.057633 4.691414 5.110513 5.435358 44 H 2.676394 1.091826 2.191173 2.712122 4.163966 45 H 3.300785 1.092489 2.172286 2.822503 4.210493 46 H 6.143325 4.195861 2.779716 2.165371 1.092575 47 H 6.774210 4.701160 3.506033 2.169690 1.092196 48 H 5.798922 4.236654 2.807961 2.169945 1.093032 16 17 18 19 20 16 C 0.000000 17 C 2.429554 0.000000 18 C 2.226706 1.375359 0.000000 19 C 7.733633 6.605686 5.692678 0.000000 20 C 3.590270 2.532427 1.463556 4.229171 0.000000 21 C 4.723023 3.010205 2.498982 3.714072 1.404360 22 C 5.977517 4.391428 3.769233 2.450743 2.425931 23 C 6.326146 5.207029 4.269088 1.423593 2.805578 24 C 5.537119 4.951836 3.760922 2.450471 2.426229 25 C 4.153417 3.776123 2.485033 3.715052 1.403736 26 C 3.853533 6.210829 5.753694 10.336279 6.778158 27 C 4.874063 7.232215 6.579748 10.619518 7.420588 28 C 6.125734 8.518656 7.930599 11.967019 8.801712 29 C 6.568898 8.954149 8.558510 12.990337 9.577093 30 C 5.855492 8.158176 7.947810 12.769174 9.096178 31 C 4.510652 6.791923 6.587541 11.508037 7.756418 32 H 7.006993 8.387448 7.610595 9.938638 7.892387 33 H 5.566862 7.322138 7.128245 11.540992 8.113891 34 H 2.482325 4.238896 3.234016 7.154659 3.846254 35 H 2.115214 4.248286 4.326825 9.799722 5.695615 36 H 3.488328 1.080466 2.219185 6.602015 2.938447 37 H 4.833760 2.704730 2.726297 4.579839 2.163734 38 H 6.867230 5.048187 4.643295 2.673825 3.409262 39 H 6.177888 5.896354 4.631279 2.673753 3.409666 40 H 3.770457 4.056054 2.686747 4.590043 2.152296 41 H 4.904032 7.158364 6.325486 9.885943 6.983305 42 H 7.633345 10.020961 9.636670 14.017788 10.650995 43 H 6.496407 8.702192 8.636750 13.644483 9.857274 44 H 3.142616 4.767422 4.724639 9.692563 5.878745 45 H 2.610839 3.898919 3.481606 7.980702 4.382123 46 H 2.767447 4.831130 4.180174 8.527927 5.056174 47 H 2.708792 4.551570 4.407554 9.395713 5.567468 48 H 3.437672 5.734962 5.397795 10.203043 6.503859 21 22 23 24 25 21 C 0.000000 22 C 1.383397 0.000000 23 C 2.412995 1.404672 0.000000 24 C 2.789127 2.428167 1.403326 0.000000 25 C 2.415094 2.789392 2.413176 1.384792 0.000000 26 C 8.073281 9.122431 9.074223 7.947107 6.723971 27 C 8.775244 9.696437 9.452389 8.211754 7.109794 28 C 10.156660 11.082148 10.820288 9.561686 8.480901 29 C 10.891662 11.915296 11.782127 10.582027 9.422261 30 C 10.343104 11.462223 11.489915 10.386131 9.142141 31 C 8.981036 10.120221 10.203353 9.148469 7.875318 32 H 8.848483 9.400645 9.082780 8.150980 7.515988 33 H 9.140471 10.183302 10.321059 9.427184 8.294316 34 H 5.205669 6.091690 5.911028 4.757425 3.563061 35 H 6.809701 8.078400 8.404259 7.536106 6.158986 36 H 2.898396 4.227009 5.275421 5.303412 4.312100 37 H 1.085387 2.131226 3.391082 3.874418 3.404126 38 H 2.146017 1.084664 2.159688 3.410481 3.874040 39 H 3.873935 3.410751 2.158455 1.084820 2.147431 40 H 3.397137 3.873889 3.396895 2.142265 1.084523 41 H 8.358378 9.166305 8.789094 7.493379 6.491034 42 H 11.971056 12.985930 12.827251 11.608226 10.468421 43 H 11.053902 12.224260 12.337423 11.283112 10.008241 44 H 6.870977 8.045339 8.364254 7.574842 6.316080 45 H 5.398253 6.464027 6.687399 5.900113 4.712001 46 H 6.400822 7.382472 7.269890 6.122303 4.901774 47 H 6.744484 7.893849 8.062206 7.112713 5.814374 48 H 7.805192 8.901985 8.905003 7.794320 6.519673 26 27 28 29 30 26 C 0.000000 27 C 1.395812 0.000000 28 C 2.408360 1.386588 0.000000 29 C 2.828829 2.432033 1.386612 0.000000 30 C 2.446497 2.789340 2.382469 1.390869 0.000000 31 C 1.395531 2.379816 2.720455 2.394375 1.385278 32 H 5.235127 5.137910 5.757004 6.414854 6.487917 33 H 3.265078 4.031625 4.419626 4.198046 3.453079 34 H 3.189910 3.604844 4.990684 5.874641 5.631910 35 H 2.735340 4.001487 4.951968 5.013414 4.072636 36 H 7.254563 8.302244 9.581831 9.981085 9.135592 37 H 8.384428 9.223449 10.587238 11.207102 10.536045 38 H 10.110659 10.730403 12.116955 12.918611 12.418264 39 H 8.164862 8.246728 9.548667 10.663943 10.608547 40 H 5.882506 6.150646 7.504729 8.500673 8.315258 41 H 2.149201 1.082602 2.147731 3.406612 3.871816 42 H 3.912351 3.407777 2.148867 1.083733 2.163999 43 H 3.413247 3.872724 3.380209 2.164091 1.083937 44 H 2.855536 4.131394 5.095324 5.156653 4.200287 45 H 3.455969 4.441903 5.673985 6.128819 5.457588 46 H 3.361833 3.680408 4.788196 5.523040 5.317640 47 H 4.010565 4.703000 5.629072 5.982975 5.457095 48 H 2.670272 3.142278 3.907918 4.276923 3.939219 31 32 33 34 35 31 C 0.000000 32 H 5.929354 0.000000 33 H 2.910015 4.162363 0.000000 34 H 4.429557 5.259448 5.180660 0.000000 35 H 2.811338 7.060335 4.499945 3.500066 0.000000 36 H 7.772837 9.222051 8.173505 5.279183 5.188384 37 H 9.155823 9.331684 9.259472 5.754875 6.831114 38 H 11.062005 10.243561 11.022174 7.128346 8.952194 39 H 9.443629 8.130175 9.759214 5.015356 8.070214 40 H 7.104023 6.953291 7.707724 2.719000 5.607376 41 H 3.369331 4.949547 4.708575 3.167818 4.486257 42 H 3.388447 7.110509 4.960896 6.928445 6.018464 43 H 2.136712 7.227861 3.775871 6.552995 4.552938 44 H 2.928777 5.171376 2.591776 3.577903 2.484062 45 H 4.140997 4.680732 3.748061 2.444857 3.204864 46 H 4.325338 7.405899 6.345722 2.592362 3.061080 47 H 4.475746 8.582926 6.722215 3.865739 2.511674 48 H 3.151816 7.645345 5.722512 3.685857 2.477076 36 37 38 39 40 36 H 0.000000 37 H 2.232090 0.000000 38 H 4.672790 2.455225 0.000000 39 H 6.326361 4.959205 4.305984 0.000000 40 H 4.797639 4.301003 4.958546 2.472484 0.000000 41 H 8.233879 8.917834 10.223298 7.423412 5.481180 42 H 11.043326 12.289736 13.993820 11.651693 9.528585 43 H 9.625698 11.161727 13.146958 11.559914 9.227561 44 H 5.624323 6.893963 8.866544 8.100121 5.865321 45 H 4.790131 5.583595 7.322122 6.424731 4.332911 46 H 5.856911 6.833478 8.401775 6.355854 4.041452 47 H 5.462174 6.921060 8.812519 7.539967 5.181475 48 H 6.744211 8.086241 9.888577 8.060768 5.688519 41 42 43 44 45 41 H 0.000000 42 H 4.290948 0.000000 43 H 4.955292 2.522448 0.000000 44 H 4.600662 6.162967 4.663428 0.000000 45 H 4.490579 7.186268 6.126359 1.771207 0.000000 46 H 3.483291 6.484263 6.166484 4.698298 4.366534 47 H 4.846678 6.899990 6.059911 4.816997 4.898526 48 H 3.458860 5.177582 4.668327 4.427117 4.776437 46 47 48 46 H 0.000000 47 H 1.773020 0.000000 48 H 1.772171 1.770161 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401203 0.0701295 0.0647147 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9019136534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.028719 -0.005786 0.001673 Rot= 1.000000 -0.000038 0.000002 -0.000909 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2944 2735. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28968457 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015425 0.000064213 0.000003794 2 9 0.000208699 0.000205041 -0.000016391 3 9 0.000023782 -0.000023083 -0.000033784 4 8 -0.000036674 -0.000074064 0.000029726 5 7 0.000063570 -0.000161829 0.000120516 6 7 0.000092123 -0.000001634 -0.000143445 7 7 -0.000054395 0.000065142 -0.000148019 8 7 -0.000042442 0.000069151 0.000003465 9 7 -0.000000140 0.000040288 0.000021743 10 6 -0.000099075 -0.000026279 0.000070425 11 6 0.000010136 -0.000046284 -0.000070283 12 6 0.000009900 -0.000072657 -0.000056244 13 6 -0.000038956 0.000028409 0.000103137 14 6 0.000049436 0.000093532 0.000037707 15 6 -0.000002672 -0.000002489 -0.000016737 16 6 0.000004541 -0.000038831 0.000002418 17 6 -0.000041435 -0.000068317 -0.000034254 18 6 0.000046850 0.000004920 0.000032429 19 6 0.000010524 -0.000075040 -0.000052221 20 6 0.000020579 -0.000004038 -0.000007982 21 6 -0.000006784 0.000006535 -0.000012019 22 6 0.000030462 -0.000006924 -0.000018332 23 6 -0.000021803 0.000036428 0.000042119 24 6 0.000013307 -0.000004392 0.000012230 25 6 -0.000035127 0.000004148 0.000004565 26 6 -0.000122670 0.000052373 0.000048393 27 6 0.000142811 0.000068151 0.000052801 28 6 -0.000068687 0.000044300 0.000066672 29 6 0.000037350 0.000021897 -0.000013517 30 6 0.000013054 -0.000041407 -0.000006571 31 6 -0.000108581 -0.000193674 -0.000011005 32 1 -0.000011175 0.000014591 -0.000002727 33 1 -0.000101302 -0.000025777 0.000116522 34 1 0.000001485 0.000024362 0.000048520 35 1 -0.000012513 0.000000920 -0.000025037 36 1 0.000001692 -0.000017394 -0.000009325 37 1 0.000008739 -0.000000592 0.000004278 38 1 0.000006016 -0.000001531 -0.000000377 39 1 -0.000000822 0.000000621 -0.000000035 40 1 0.000018107 -0.000000652 -0.000000417 41 1 -0.000021462 0.000016745 -0.000045702 42 1 -0.000009641 0.000004980 0.000001466 43 1 -0.000001220 0.000001797 0.000000202 44 1 -0.000009873 0.000031723 -0.000063427 45 1 0.000010467 -0.000005646 -0.000035675 46 1 0.000011733 -0.000002081 -0.000000275 47 1 -0.000003880 -0.000000180 0.000007236 48 1 0.000000541 -0.000005472 -0.000006564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208699 RMS 0.000055819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637913 RMS 0.000083420 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= 6.59D-05 DEPred=-7.37D-05 R=-8.94D-01 Trust test=-8.94D-01 RLast= 2.44D-01 DXMaxT set to 3.10D-01 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- -0.00606 0.00002 0.00189 0.00401 0.00618 Eigenvalues --- 0.00912 0.01059 0.01212 0.01309 0.01545 Eigenvalues --- 0.01622 0.01743 0.01827 0.01888 0.01946 Eigenvalues --- 0.02050 0.02058 0.02125 0.02133 0.02139 Eigenvalues --- 0.02173 0.02175 0.02189 0.02204 0.02209 Eigenvalues --- 0.02216 0.02229 0.02236 0.02240 0.02247 Eigenvalues --- 0.02259 0.02261 0.02347 0.02442 0.02493 Eigenvalues --- 0.02558 0.02658 0.03325 0.04472 0.04528 Eigenvalues --- 0.05039 0.05433 0.05587 0.05625 0.05906 Eigenvalues --- 0.06124 0.07121 0.07637 0.09576 0.12605 Eigenvalues --- 0.15534 0.15905 0.15979 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16014 0.16094 0.16191 0.17153 Eigenvalues --- 0.18173 0.19308 0.20266 0.22006 0.22335 Eigenvalues --- 0.22551 0.22816 0.22980 0.23465 0.23678 Eigenvalues --- 0.23814 0.24458 0.24543 0.24813 0.24963 Eigenvalues --- 0.24990 0.25005 0.25009 0.25428 0.27187 Eigenvalues --- 0.28730 0.28849 0.29384 0.29553 0.30037 Eigenvalues --- 0.30826 0.32986 0.33672 0.34443 0.34467 Eigenvalues --- 0.34526 0.34581 0.34701 0.35155 0.35320 Eigenvalues --- 0.35394 0.35440 0.35471 0.35524 0.35572 Eigenvalues --- 0.35696 0.35869 0.35945 0.36531 0.37202 Eigenvalues --- 0.38310 0.39789 0.41437 0.42020 0.42274 Eigenvalues --- 0.43278 0.43425 0.44286 0.45156 0.46399 Eigenvalues --- 0.46672 0.46762 0.46968 0.47174 0.47375 Eigenvalues --- 0.47871 0.48130 0.49025 0.51153 0.51290 Eigenvalues --- 0.52787 0.53466 0.55093 0.57895 0.60964 Eigenvalues --- 0.63693 0.70863 1.23357 Eigenvalue 2 is 2.28D-05 Eigenvector: D16 D14 D15 D65 D67 1 0.34667 0.32834 0.31846 0.22877 0.22585 D66 D5 D68 D63 D64 1 0.21833 -0.21609 0.21542 0.21112 0.20069 Use linear search instead of GDIIS. RFO step: Lambda=-6.06054816D-03 EMin=-6.06042001D-03 I= 1 Eig= -6.06D-03 Dot1= 1.67D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.67D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.66D-05. Quartic linear search produced a step of -0.91557. Maximum step size ( 0.310) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.18162844 RMS(Int)= 0.01575364 Iteration 2 RMS(Cart)= 0.02910482 RMS(Int)= 0.00341073 Iteration 3 RMS(Cart)= 0.00533293 RMS(Int)= 0.00015889 Iteration 4 RMS(Cart)= 0.00011331 RMS(Int)= 0.00013015 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29233 -0.00001 -0.00037 -0.00483 -0.00510 3.28723 R2 3.23558 0.00001 0.00025 -0.00605 -0.00592 3.22967 R3 2.57005 -0.00011 0.00112 -0.00912 -0.00800 2.56205 R4 2.54764 0.00005 -0.00095 0.01869 0.01774 2.56538 R5 2.66509 0.00001 -0.00047 0.01242 0.01195 2.67704 R6 1.84137 0.00003 -0.00053 0.00918 0.00865 1.85001 R7 2.56792 -0.00005 -0.00050 0.00593 0.00544 2.57337 R8 2.54946 -0.00008 0.00038 -0.01174 -0.01134 2.53812 R9 2.73360 -0.00018 -0.00092 0.01355 0.01264 2.74624 R10 2.50689 0.00004 0.00033 0.00015 0.00048 2.50737 R11 2.56870 0.00009 0.00025 0.00083 0.00106 2.56976 R12 2.50112 -0.00010 -0.00048 0.01432 0.01384 2.51496 R13 2.47064 -0.00003 0.00042 0.00269 0.00327 2.47390 R14 2.60598 -0.00000 -0.00027 0.00447 0.00421 2.61019 R15 2.20975 -0.00001 0.00009 0.00212 0.00222 2.21197 R16 2.04376 -0.00001 -0.00002 0.00204 0.00202 2.04578 R17 2.04446 0.00002 -0.00029 0.00148 0.00120 2.04565 R18 2.93122 -0.00030 0.00133 -0.00335 -0.00201 2.92921 R19 2.06325 0.00003 -0.00024 -0.00243 -0.00267 2.06058 R20 2.06450 -0.00003 0.00011 -0.00258 -0.00248 2.06203 R21 2.95530 -0.00009 0.00184 -0.00397 -0.00213 2.95317 R22 2.87164 0.00002 0.00034 -0.00781 -0.00747 2.86417 R23 2.88748 0.00002 -0.00050 -0.00100 -0.00150 2.88598 R24 2.83501 -0.00001 0.00007 0.00430 0.00436 2.83937 R25 2.06782 0.00002 0.00009 0.00082 0.00091 2.06873 R26 2.06467 0.00001 -0.00008 0.00046 0.00038 2.06504 R27 2.06395 0.00000 -0.00027 0.00124 0.00096 2.06491 R28 2.06553 0.00001 0.00004 -0.00083 -0.00079 2.06474 R29 2.59905 0.00002 0.00008 -0.00135 -0.00141 2.59764 R30 2.04179 -0.00001 0.00002 -0.00058 -0.00056 2.04123 R31 2.76572 0.00001 0.00016 0.00026 0.00041 2.76613 R32 2.69020 0.00000 -0.00040 -0.00144 -0.00184 2.68837 R33 2.65386 -0.00000 0.00021 0.00140 0.00161 2.65547 R34 2.65268 -0.00001 0.00053 -0.00114 -0.00061 2.65207 R35 2.61424 0.00001 -0.00021 0.00227 0.00206 2.61630 R36 2.05108 -0.00000 -0.00014 -0.00138 -0.00151 2.04957 R37 2.65444 -0.00003 0.00042 -0.00222 -0.00180 2.65264 R38 2.04972 -0.00000 0.00002 -0.00155 -0.00153 2.04819 R39 2.65190 -0.00001 0.00021 0.00151 0.00172 2.65363 R40 2.61688 0.00002 -0.00024 0.00230 0.00205 2.61893 R41 2.05001 -0.00000 0.00012 -0.00216 -0.00204 2.04797 R42 2.04945 0.00000 0.00001 -0.00107 -0.00106 2.04839 R43 2.63770 0.00007 0.00012 0.00083 0.00095 2.63865 R44 2.63717 -0.00003 -0.00109 0.00145 0.00037 2.63754 R45 2.62027 -0.00002 0.00034 -0.00360 -0.00328 2.61699 R46 2.04582 -0.00004 -0.00004 0.00035 0.00031 2.04613 R47 2.62032 -0.00005 0.00048 -0.00379 -0.00332 2.61699 R48 2.62836 -0.00003 -0.00032 0.00205 0.00173 2.63009 R49 2.04796 -0.00000 0.00011 -0.00056 -0.00045 2.04750 R50 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-0.00182 D98 -3.13522 -0.00000 -0.00019 0.00442 0.00423 -3.13099 D99 3.13955 -0.00000 0.00060 -0.00400 -0.00340 3.13616 D100 0.00435 -0.00000 -0.00009 0.00274 0.00264 0.00699 D101 -3.12119 0.00001 -0.00371 0.00376 0.00005 -3.12114 D102 0.01750 0.00004 -0.00279 0.00774 0.00497 0.02246 D103 -0.00382 -0.00005 -0.00150 0.00754 0.00605 0.00223 D104 3.13486 -0.00002 -0.00058 0.01153 0.01097 -3.13735 D105 0.00050 0.00013 0.00791 -0.03414 -0.02618 -0.02568 D106 3.12069 -0.00002 0.00346 -0.00048 0.00296 3.12364 D107 -3.11641 0.00019 0.00562 -0.03802 -0.03234 3.13443 D108 0.00377 0.00004 0.00117 -0.00436 -0.00321 0.00057 D109 3.14135 0.00003 0.00044 -0.00354 -0.00311 3.13824 D110 0.00083 0.00002 0.00052 -0.00467 -0.00416 -0.00333 D111 0.00268 -0.00000 -0.00049 -0.00757 -0.00805 -0.00537 D112 -3.13784 -0.00000 -0.00041 -0.00870 -0.00910 3.13625 D113 -3.13807 0.00001 0.00096 -0.00298 -0.00203 -3.14010 D114 0.00044 -0.00002 -0.00006 0.00317 0.00313 0.00357 D115 0.00245 0.00001 0.00087 -0.00185 -0.00098 0.00147 D116 3.14096 -0.00001 -0.00014 0.00430 0.00419 -3.13804 D117 -0.00255 -0.00002 -0.00121 0.00509 0.00389 0.00135 D118 3.13514 -0.00006 -0.00213 0.01030 0.00817 -3.13987 D119 -3.14101 0.00001 -0.00019 -0.00115 -0.00132 3.14086 D120 -0.00333 -0.00003 -0.00110 0.00405 0.00296 -0.00036 D121 3.11988 -0.00016 -0.00423 0.03115 0.02698 -3.13633 D122 -0.00057 -0.00001 0.00020 -0.00201 -0.00182 -0.00239 D123 -0.01789 -0.00012 -0.00333 0.02608 0.02279 0.00490 D124 -3.13835 0.00003 0.00109 -0.00708 -0.00601 3.13883 Item Value Threshold Converged? Maximum Force 0.000638 0.000002 NO RMS Force 0.000083 0.000001 NO Maximum Displacement 1.150652 0.000006 NO RMS Displacement 0.188244 0.000004 NO Predicted change in Energy=-1.151862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.845638 8.110072 6.769563 2 9 0 -1.812755 10.848519 2.994604 3 9 0 2.452360 9.371482 -0.023685 4 8 0 1.282872 8.395906 4.520491 5 7 0 1.090533 11.424243 4.824465 6 7 0 2.409218 11.330900 5.151218 7 7 0 2.055258 13.080632 3.744571 8 7 0 -0.414962 7.312328 6.607877 9 7 0 3.594413 3.687074 11.794861 10 6 0 2.934623 12.344922 4.475780 11 6 0 0.903698 12.460548 3.990728 12 6 0 0.124224 10.413580 5.220363 13 6 0 0.134460 9.187329 4.272242 14 6 0 -1.177258 8.365935 4.488807 15 6 0 -1.234891 7.149061 3.567817 16 6 0 -1.339307 7.931642 5.918046 17 6 0 -2.134158 7.390302 8.146747 18 6 0 -0.844716 6.994611 7.881543 19 6 0 2.638412 4.282091 11.475266 20 6 0 0.050861 6.299929 8.807823 21 6 0 -0.309277 6.101175 10.151483 22 6 0 0.533701 5.438322 11.027164 23 6 0 1.770618 4.955832 10.571463 24 6 0 2.143750 5.144382 9.230901 25 6 0 1.289609 5.810100 8.366074 26 6 0 0.226166 9.652827 2.832758 27 6 0 1.309151 9.286556 2.031087 28 6 0 1.383668 9.743904 0.726058 29 6 0 0.419921 10.559933 0.157637 30 6 0 -0.665752 10.930328 0.945789 31 6 0 -0.740388 10.476247 2.253272 32 1 0 3.992375 12.569423 4.528142 33 1 0 -0.073076 12.729910 3.609688 34 1 0 1.100661 7.943300 5.369230 35 1 0 -2.012409 9.029812 4.243419 36 1 0 -2.711294 7.260776 9.050577 37 1 0 -1.258409 6.472090 10.522827 38 1 0 0.243066 5.295343 12.061489 39 1 0 3.095163 4.767088 8.874601 40 1 0 1.576416 5.945236 7.329516 41 1 0 2.086100 8.645837 2.428847 42 1 0 0.510337 10.895761 -0.868522 43 1 0 -1.451832 11.565810 0.555388 44 1 0 -0.853696 10.895907 5.214493 45 1 0 0.347190 10.104441 6.242806 46 1 0 -0.394360 6.477084 3.757844 47 1 0 -2.162640 6.593749 3.725666 48 1 0 -1.201367 7.460731 2.521134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.776637 0.000000 3 F 8.706788 5.429817 0.000000 4 O 4.710056 4.233976 4.792596 0.000000 5 N 5.500962 3.479789 5.438102 3.049627 0.000000 6 N 6.372306 4.765368 5.533606 3.206347 1.361767 7 N 7.607617 4.528389 5.302381 4.810956 2.200111 8 N 2.563342 5.245400 7.512607 2.900683 4.728099 9 N 9.289283 12.568544 13.164149 8.968433 10.710725 10 C 7.523749 5.193332 5.414712 4.280772 2.090430 11 C 6.380133 3.312102 5.296810 4.116521 1.343113 12 C 4.065249 2.982459 5.831485 2.429670 1.453248 13 C 4.034610 2.860692 4.884829 1.416626 2.494556 14 C 2.837395 2.966432 5.877740 2.460517 3.822145 15 C 3.710691 3.787941 5.606591 2.966706 5.026326 16 C 1.739526 4.156782 7.194028 3.007412 4.392984 17 C 1.709065 6.213464 9.576908 5.083018 6.140755 18 C 2.546456 6.298562 8.888917 4.217456 5.719489 19 C 8.177522 11.612601 12.576263 8.193281 9.881266 20 C 3.977539 7.612900 9.653868 4.928711 6.573177 21 C 4.680403 8.718867 11.038821 6.285602 7.659741 22 C 6.056842 9.964844 11.885800 7.186470 8.637985 23 C 6.761175 10.245639 11.498691 6.977555 8.679334 24 C 6.304561 9.331801 10.178947 5.788046 7.743552 25 C 4.993895 7.991434 9.188225 4.634107 6.640876 26 C 5.226328 2.369193 3.632404 2.354765 2.802132 27 C 6.410893 3.621381 2.352918 2.644065 3.524268 28 C 7.555157 4.072297 1.357540 4.028024 4.439190 29 C 7.770667 3.621672 2.361378 4.945927 4.793333 30 C 6.828038 2.349458 3.618356 4.795719 4.286329 31 C 5.516136 1.355777 4.074147 3.682620 3.295756 32 H 8.465707 6.246022 5.772140 4.975913 3.133677 33 H 6.246184 2.635231 5.555021 4.631603 2.129421 34 H 4.190706 4.750489 5.740237 0.978985 3.523328 35 H 2.814533 2.215197 6.185392 3.367119 3.962217 36 H 2.437699 7.096061 10.651790 6.145207 7.046160 37 H 4.391955 8.725513 11.550116 6.796118 7.906496 38 H 6.742942 10.829246 12.944007 8.219571 9.521351 39 H 7.134412 9.779869 10.039578 5.950713 8.046108 40 H 4.955262 7.370219 8.159412 3.739328 6.044078 41 H 6.591730 4.513642 2.583722 2.254465 3.801274 42 H 8.795623 4.508074 2.609335 5.990621 5.746827 43 H 7.245744 2.567985 4.515873 5.766190 4.970783 44 H 3.761244 2.418666 6.379058 3.361037 2.052142 45 H 3.801201 3.971125 6.651156 2.600186 2.075121 46 H 4.212584 4.658737 5.548091 2.660190 5.274180 47 H 3.468578 4.331274 6.562900 3.968762 5.926564 48 H 4.601567 3.474922 4.845286 3.323164 5.125190 6 7 8 9 10 6 N 0.000000 7 N 2.272774 0.000000 8 N 5.123160 6.897379 0.000000 9 N 10.196606 12.466559 7.491486 0.000000 10 C 1.326841 1.359859 6.410347 11.356170 0.000000 11 C 2.211205 1.330860 5.923893 12.046506 2.091243 12 C 2.463220 3.608327 3.440011 10.025574 3.490391 13 C 3.246847 4.373295 3.045109 9.940518 4.225249 14 C 4.700278 5.764669 2.486291 9.901466 5.721893 15 C 5.768403 6.785268 3.152920 10.148487 6.723557 16 C 5.118048 6.539049 1.309134 8.768974 6.310598 17 C 6.718912 8.325276 2.308644 7.735578 7.982280 18 C 6.070104 7.909743 1.381252 6.779361 7.382983 19 C 9.472689 11.726808 6.495914 1.170523 10.681282 20 C 6.651562 8.696669 2.466111 5.320355 7.976504 21 C 7.729352 9.764853 3.746358 4.875179 9.039958 22 C 8.530345 10.665655 4.893051 3.608904 9.817646 23 C 8.392161 10.616018 5.102925 2.536273 9.649399 24 C 7.415342 9.648404 4.257611 3.286649 8.665127 25 C 6.485989 8.648996 2.872892 4.644991 7.781025 26 C 3.599569 3.990843 4.487817 11.280718 4.157239 27 C 3.889050 4.229387 5.274197 11.485117 4.239373 28 C 4.811689 4.549309 6.613881 12.809800 4.819873 29 C 5.430244 4.679140 7.269771 13.883033 5.306249 30 C 5.225086 4.456555 6.723992 13.722832 5.236851 31 C 4.364463 4.101516 5.392484 12.487006 4.683716 32 H 2.104412 2.151218 7.168470 11.483018 1.082581 33 H 3.239648 2.161251 6.201308 12.736578 3.153503 34 H 3.638088 5.472015 2.056571 8.100802 4.851386 35 H 5.066546 5.762283 3.330503 10.816912 5.959620 36 H 7.615153 9.205674 3.352996 7.750121 8.868691 37 H 8.118725 10.029853 4.091972 5.737967 9.414798 38 H 9.427195 11.535419 5.851761 3.726815 10.699720 39 H 7.577449 9.824135 4.892572 3.153348 8.763502 40 H 5.868894 7.999687 2.520970 5.395453 7.137542 41 H 3.837353 4.625959 5.049540 10.704511 4.311978 42 H 6.327113 5.333017 8.342285 14.894226 6.044732 43 H 6.007041 4.976471 7.469929 14.624118 5.934431 44 H 3.292389 3.923737 3.869889 10.726332 4.122705 45 H 2.635854 4.244572 2.917198 9.085834 3.851875 46 H 5.775904 7.043270 2.969974 9.396175 6.784473 47 H 6.736073 7.737614 3.446429 10.329779 7.721447 48 H 5.910319 6.609516 4.164363 11.101441 6.691963 11 12 13 14 15 11 C 0.000000 12 C 2.511904 0.000000 13 C 3.374157 1.550073 0.000000 14 C 4.619991 2.534142 1.562752 0.000000 15 C 5.741456 3.903227 2.554580 1.527196 0.000000 16 C 5.408939 2.964574 2.541144 1.502530 2.479296 17 C 7.225542 4.775377 4.836086 3.904874 4.672630 18 C 6.933388 4.439603 4.335188 3.674476 4.334088 19 C 11.221172 9.112635 9.067232 8.946940 9.260116 20 C 7.866700 5.458697 5.377319 4.942728 5.461853 21 C 8.936880 6.565112 6.654827 6.160230 6.730489 22 C 9.947864 7.657663 7.735853 7.365352 7.854705 23 C 10.018902 7.818689 7.762910 7.570832 7.930599 24 C 9.084240 6.922958 6.706040 6.625327 6.892349 25 C 7.970009 5.696108 5.431345 5.258416 5.584728 26 C 3.111791 2.507946 1.515655 2.523526 2.990626 27 C 3.752174 3.584092 2.532296 3.615268 3.660953 28 C 4.274178 4.715235 3.800752 4.755567 4.654639 29 C 4.305690 5.073466 4.346896 5.111129 5.099195 30 C 3.751853 4.377564 3.839749 4.403490 4.636479 31 C 3.107929 3.091134 2.550080 3.105139 3.611473 32 H 3.136971 4.482122 5.136881 6.663029 7.591236 33 H 1.082513 2.828177 3.609976 4.586539 5.700653 34 H 4.727007 2.660427 1.919515 2.478443 3.054621 35 H 4.509710 2.726615 2.152833 1.094726 2.144341 36 H 8.106039 5.714094 5.885780 4.938055 5.679163 37 H 9.121658 6.750047 6.955747 6.324764 6.987918 38 H 10.812668 8.544675 8.708141 8.294057 8.818338 39 H 9.372516 7.352741 7.034629 7.102146 7.251560 40 H 7.351826 5.150096 4.683731 4.638118 4.847992 41 H 4.288306 3.842712 2.738653 3.869275 3.816618 42 H 5.120117 6.120139 5.430237 6.160273 6.063389 43 H 4.260357 5.057033 4.689189 5.078028 5.350651 44 H 2.652195 1.090413 2.187127 2.651804 4.110439 45 H 3.306478 1.091179 2.183912 2.902216 4.288685 46 H 6.127074 4.231298 2.808858 2.171404 1.092775 47 H 6.625105 4.696272 3.507431 2.166565 1.092705 48 H 5.620425 4.214539 2.798563 2.166036 1.092615 16 17 18 19 20 16 C 0.000000 17 C 2.427333 0.000000 18 C 2.231136 1.374614 0.000000 19 C 7.747526 6.596775 5.692521 0.000000 20 C 3.598036 2.529870 1.463774 4.228752 0.000000 21 C 4.725839 3.001834 2.497509 3.708145 1.405213 22 C 5.985640 4.384575 3.770544 2.442841 2.429192 23 C 6.338878 5.201266 4.269926 1.422622 2.806170 24 C 5.556574 4.951772 3.764976 2.454671 2.427853 25 C 4.171928 3.777212 2.488611 3.717681 1.403415 26 C 3.864218 6.239281 5.805440 10.457374 6.853762 27 C 4.894749 7.270038 6.642288 10.770521 7.511816 28 C 6.136418 8.542901 7.982811 12.122345 8.885508 29 C 6.571538 8.966368 8.600556 13.130946 9.649330 30 C 5.845437 8.157315 7.976627 12.883573 9.152361 31 C 4.501588 6.796963 6.618921 11.611591 7.812161 32 H 7.201922 8.800682 8.106866 10.898423 8.553231 33 H 5.473137 7.303723 7.192901 11.856860 8.269257 34 H 2.500955 4.299356 3.316055 7.283736 3.953058 35 H 2.112680 4.235420 4.329145 9.821945 5.704658 36 H 3.484991 1.080172 2.218467 6.585668 2.934561 37 H 4.831236 2.693661 2.724069 4.570388 2.164501 38 H 6.869925 5.036393 4.641415 2.666087 3.410642 39 H 6.198399 5.895492 4.633646 2.684642 3.409082 40 H 3.799934 4.065027 2.695886 4.591419 2.153722 41 H 4.941457 7.216739 6.406881 10.059077 7.094844 42 H 7.633131 10.027795 9.675680 14.164690 10.722147 43 H 6.479039 8.690752 8.656616 13.748687 9.904053 44 H 3.085072 4.746258 4.725817 9.753700 5.903664 45 H 2.769620 4.141090 3.711757 8.156476 4.597981 46 H 2.770403 4.808672 4.180376 8.577546 5.072661 47 H 2.697103 4.492356 4.378233 9.404795 5.551057 48 H 3.432170 5.702857 5.392444 10.248128 6.514444 21 22 23 24 25 21 C 0.000000 22 C 1.384487 0.000000 23 C 2.411256 1.403717 0.000000 24 C 2.789312 2.430065 1.404238 0.000000 25 C 2.414300 2.791239 2.413480 1.385879 0.000000 26 C 8.152586 9.219811 9.183390 8.058501 6.820194 27 C 8.871685 9.815275 9.586769 8.348142 7.226216 28 C 10.245690 11.197020 10.954787 9.698746 8.593806 29 C 10.967644 12.016258 11.902862 10.706256 9.523430 30 C 10.401567 11.542744 11.588102 10.488735 9.225010 31 C 9.039295 10.197312 10.294292 9.243070 7.953627 32 H 9.589807 10.249503 9.971193 8.981346 8.229405 33 H 9.316168 10.418943 10.597255 9.698071 8.506696 34 H 5.315194 6.213580 6.036310 4.882057 3.683384 35 H 6.810491 8.087068 8.423346 7.566056 6.185965 36 H 2.885542 4.214051 5.264351 5.299347 4.310479 37 H 1.084586 2.129481 3.387685 3.873831 3.403265 38 H 2.145360 1.083855 2.160755 3.412860 3.875089 39 H 3.873039 3.412502 2.160877 1.083738 2.146276 40 H 3.397594 3.875153 3.395122 2.139743 1.083961 41 H 8.476570 9.307478 8.945270 7.650585 6.627705 42 H 12.045759 13.087839 12.951615 11.736470 10.571139 43 H 11.101923 12.294167 12.425690 11.376620 10.082188 44 H 6.903601 8.093037 8.418351 7.628647 6.355443 45 H 5.633368 6.685621 6.875434 6.062881 4.882395 46 H 6.405244 7.401576 7.309360 6.178385 4.951404 47 H 6.705871 7.868744 8.063388 7.138156 5.836568 48 H 7.801694 8.913649 8.939519 7.847053 6.564516 26 27 28 29 30 26 C 0.000000 27 C 1.396312 0.000000 28 C 2.405471 1.384854 0.000000 29 C 2.831370 2.433524 1.384853 0.000000 30 C 2.447076 2.789283 2.378236 1.391784 0.000000 31 C 1.395727 2.380198 2.716675 2.396874 1.386099 32 H 5.056203 4.920588 5.407842 5.991811 6.100658 33 H 3.187727 4.032272 4.399279 4.107129 3.268963 34 H 3.181338 3.604304 4.988117 5.871191 5.622222 35 H 2.718333 3.999137 4.941164 4.995110 4.037303 36 H 7.280924 8.339125 9.603762 9.988660 9.128934 37 H 8.453296 9.307160 10.661239 11.267849 10.580491 38 H 10.205754 10.847824 12.230399 13.017253 12.495511 39 H 8.282841 8.393397 9.700343 10.802752 10.723622 40 H 5.982494 6.269705 7.620544 8.606322 8.404192 41 H 2.153260 1.082767 2.144447 3.405630 3.871828 42 H 3.914730 3.411067 2.152247 1.083493 2.162430 43 H 3.414908 3.872430 3.374690 2.161817 1.083592 44 H 2.895515 4.171569 5.145771 5.225588 4.272978 45 H 3.441951 4.396918 5.624836 6.102627 5.455871 46 H 3.365439 3.711708 4.798461 5.504017 5.273774 47 H 3.982667 4.709155 5.612256 5.927147 5.364169 48 H 2.634434 3.142688 3.888134 4.221345 3.847948 31 32 33 34 35 31 C 0.000000 32 H 5.652916 0.000000 33 H 2.713700 4.170995 0.000000 34 H 4.417520 5.520005 5.233095 0.000000 35 H 2.769639 6.976198 4.225323 3.484130 0.000000 36 H 7.773486 9.673330 8.153214 5.343141 5.169787 37 H 9.202563 10.034163 9.399830 5.855701 6.822127 38 H 11.135981 11.122988 11.260802 7.247998 8.952968 39 H 9.547144 8.976253 10.058011 5.133613 8.105921 40 H 7.187900 7.587121 7.911368 2.839247 5.649626 41 H 3.371982 4.841018 4.768237 3.179701 4.498654 42 H 3.389085 6.636996 4.874304 6.926403 5.998163 43 H 2.139184 6.813912 3.547513 6.543002 4.510777 44 H 2.992956 5.172633 2.558971 3.544198 2.401647 45 H 4.151801 4.722667 3.742061 2.449772 3.274154 46 H 4.286815 7.546747 6.262827 2.642241 3.061093 47 H 4.389138 8.616081 6.483224 3.895089 2.495003 48 H 3.062285 7.556571 5.497476 3.693759 2.466997 36 37 38 39 40 36 H 0.000000 37 H 2.213689 0.000000 38 H 4.653682 2.450845 0.000000 39 H 6.321739 4.957547 4.309266 0.000000 40 H 4.803868 4.302446 4.959007 2.466153 0.000000 41 H 8.293412 9.023493 10.363898 7.590167 5.618682 42 H 11.044480 12.347476 14.093307 11.797050 9.635977 43 H 9.606654 11.195233 13.212941 11.666494 9.308596 44 H 5.601820 6.921875 8.913504 8.157959 5.906599 45 H 5.032328 5.838707 7.549525 6.554772 4.471121 46 H 5.830555 6.819941 8.411500 6.425111 4.113837 47 H 5.394499 6.858122 8.772641 7.582395 5.233435 48 H 6.704736 8.062738 9.889067 8.129109 5.756157 41 42 43 44 45 41 H 0.000000 42 H 4.291600 0.000000 43 H 4.955104 2.515271 0.000000 44 H 4.633038 6.234072 4.744871 0.000000 45 H 4.438200 7.157080 6.141564 1.768042 0.000000 46 H 3.552802 6.461149 6.104843 4.675341 4.458996 47 H 4.893321 6.838031 5.939470 4.736929 4.996018 48 H 3.495773 5.120462 4.558352 4.378982 4.820588 46 47 48 46 H 0.000000 47 H 1.772417 0.000000 48 H 1.774338 1.768219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2467375 0.0678289 0.0632199 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3118.5956858356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.66D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.010215 0.004693 -0.036373 Rot= 1.000000 -0.000785 -0.000130 -0.000203 Ang= -0.09 deg. B after Tr= -0.027423 0.010830 -0.037937 Rot= 0.999999 -0.000752 -0.000324 0.000858 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 574. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2046 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3189 2567. Error on total polarization charges = 0.01015 SCF Done: E(RM06L) = -1795.27925691 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000356509 0.005808385 0.001619203 2 9 -0.001371918 0.003891434 0.001894692 3 9 -0.005190315 0.001789351 0.003114612 4 8 -0.006564281 -0.001929606 0.006473516 5 7 0.002578444 -0.002715518 0.005748670 6 7 -0.000006434 -0.004115079 0.000304290 7 7 -0.005113347 -0.001733079 0.000440800 8 7 0.002385874 0.002823586 -0.001156188 9 7 -0.002142948 -0.002565703 0.017992420 10 6 -0.004475920 0.000323796 0.000013065 11 6 0.005689358 0.007322146 -0.003189201 12 6 0.002318877 0.004422881 -0.002069701 13 6 0.000913206 -0.001645784 0.001316551 14 6 -0.000345857 -0.000959989 0.000504657 15 6 -0.000302640 -0.000591404 -0.000463606 16 6 0.001813186 -0.004481246 -0.000897986 17 6 -0.002334534 -0.003994083 0.000075730 18 6 0.001117185 0.002970946 -0.001593199 19 6 0.019201682 -0.004280815 -0.029568841 20 6 -0.000518139 0.000493456 0.001290417 21 6 -0.000478005 -0.000290334 0.000431211 22 6 -0.001231345 0.002584922 -0.005959696 23 6 -0.016088088 0.005839119 0.012956632 24 6 0.000532928 -0.000472307 0.000934364 25 6 0.000332003 -0.000976762 0.001287683 26 6 -0.000188507 -0.001434158 -0.003519896 27 6 -0.000562553 0.000534223 0.001453410 28 6 0.006726154 -0.001934077 -0.004619001 29 6 -0.001295934 0.000852318 0.001055210 30 6 0.000191884 -0.000225229 0.000226170 31 6 0.001350592 -0.004314985 -0.004188726 32 1 -0.000832903 -0.000463731 0.000034409 33 1 0.001045750 0.000489371 0.000412744 34 1 0.002910042 0.000853513 -0.003644761 35 1 0.000462573 -0.000954535 0.000545886 36 1 -0.000211730 -0.000789106 0.000041114 37 1 -0.000574262 0.000628057 -0.000163137 38 1 0.000125829 -0.000115666 0.000463720 39 1 0.000882271 -0.000357349 0.000394358 40 1 0.000009458 0.000486839 -0.000491434 41 1 -0.000197821 0.000395896 0.000377964 42 1 0.000529299 -0.000210955 -0.000004273 43 1 -0.000409319 0.000111800 0.000280426 44 1 -0.001771126 0.000124406 -0.000036939 45 1 0.000531004 -0.000977341 0.000165912 46 1 0.000330468 0.000364166 0.000087634 47 1 0.000342981 -0.000138628 0.000049527 48 1 0.000243386 -0.000443143 -0.000420415 ------------------------------------------------------------------- Cartesian Forces: Max 0.029568841 RMS 0.004391776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038965361 RMS 0.003116582 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 ITU= 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00186 0.00401 0.00636 0.00882 Eigenvalues --- 0.00983 0.01201 0.01298 0.01440 0.01572 Eigenvalues --- 0.01705 0.01812 0.01856 0.01918 0.02050 Eigenvalues --- 0.02055 0.02083 0.02125 0.02133 0.02159 Eigenvalues --- 0.02173 0.02175 0.02201 0.02208 0.02215 Eigenvalues --- 0.02219 0.02230 0.02239 0.02247 0.02257 Eigenvalues --- 0.02261 0.02325 0.02392 0.02441 0.02494 Eigenvalues --- 0.02627 0.03087 0.04286 0.04460 0.05066 Eigenvalues --- 0.05469 0.05569 0.05626 0.05881 0.05999 Eigenvalues --- 0.07041 0.07749 0.09010 0.09552 0.12581 Eigenvalues --- 0.15421 0.15870 0.15961 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16009 0.16019 0.16088 0.16173 0.17046 Eigenvalues --- 0.18102 0.19295 0.20184 0.22031 0.22315 Eigenvalues --- 0.22592 0.22859 0.22948 0.23458 0.23674 Eigenvalues --- 0.23827 0.24448 0.24551 0.24894 0.24990 Eigenvalues --- 0.24995 0.25006 0.25204 0.25929 0.27022 Eigenvalues --- 0.28358 0.29105 0.29515 0.29950 0.30046 Eigenvalues --- 0.30764 0.33148 0.33995 0.34445 0.34490 Eigenvalues --- 0.34532 0.34592 0.34741 0.35124 0.35330 Eigenvalues --- 0.35393 0.35439 0.35467 0.35523 0.35575 Eigenvalues --- 0.35679 0.35875 0.35928 0.36339 0.36865 Eigenvalues --- 0.38371 0.39985 0.41442 0.42184 0.42295 Eigenvalues --- 0.43002 0.43651 0.44517 0.45195 0.46411 Eigenvalues --- 0.46673 0.46835 0.47090 0.47174 0.47289 Eigenvalues --- 0.47814 0.48120 0.49048 0.51163 0.51260 Eigenvalues --- 0.52757 0.53339 0.55112 0.55957 0.59279 Eigenvalues --- 0.62969 0.66283 1.22786 RFO step: Lambda=-2.05601117D-04 EMin= 3.36370039D-05 Quartic linear search produced a step of -0.99914. Iteration 1 RMS(Cart)= 0.21381452 RMS(Int)= 0.02242336 Iteration 2 RMS(Cart)= 0.05173326 RMS(Int)= 0.00361733 Iteration 3 RMS(Cart)= 0.00481234 RMS(Int)= 0.00059999 Iteration 4 RMS(Cart)= 0.00007567 RMS(Int)= 0.00059792 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28723 0.00178 0.00469 0.01156 0.01614 3.30337 R2 3.22967 0.00120 0.00619 -0.00842 -0.00214 3.22753 R3 2.56205 0.00319 0.00922 -0.00243 0.00679 2.56884 R4 2.56538 -0.00630 -0.01876 0.01421 -0.00454 2.56083 R5 2.67704 -0.00187 -0.01245 0.00941 -0.00304 2.67399 R6 1.85001 -0.00410 -0.00922 0.00217 -0.00705 1.84297 R7 2.57337 -0.00311 -0.00598 0.00465 -0.00067 2.57270 R8 2.53812 0.00495 0.01175 -0.00353 0.00901 2.54712 R9 2.74624 -0.00238 -0.01362 0.00970 -0.00393 2.74232 R10 2.50737 -0.00031 -0.00011 -0.00078 -0.00133 2.50604 R11 2.56976 -0.00033 -0.00079 0.00066 -0.00101 2.56875 R12 2.51496 -0.00762 -0.01435 0.00872 -0.00577 2.50919 R13 2.47390 -0.00308 -0.00281 -0.00277 -0.00572 2.46819 R14 2.61019 -0.00205 -0.00451 0.00382 -0.00067 2.60952 R15 2.21197 0.00446 -0.00211 0.00201 -0.00010 2.21187 R16 2.04578 -0.00091 -0.00204 0.00034 -0.00170 2.04408 R17 2.04565 -0.00097 -0.00151 0.00075 -0.00076 2.04490 R18 2.92921 0.00323 0.00347 0.02234 0.02581 2.95502 R19 2.06058 0.00164 0.00240 -0.00505 -0.00265 2.05793 R20 2.06203 0.00054 0.00259 -0.00229 0.00030 2.06233 R21 2.95317 -0.00325 0.00414 0.00755 0.01169 2.96486 R22 2.86417 0.00354 0.00783 -0.00889 -0.00106 2.86311 R23 2.88598 0.00107 0.00095 -0.00801 -0.00705 2.87893 R24 2.83937 -0.00345 -0.00429 0.00073 -0.00355 2.83582 R25 2.06873 -0.00105 -0.00082 -0.00028 -0.00109 2.06764 R26 2.06504 0.00004 -0.00046 -0.00119 -0.00165 2.06339 R27 2.06491 -0.00021 -0.00126 0.00195 0.00069 2.06560 R28 2.06474 0.00028 0.00083 0.00004 0.00087 2.06561 R29 2.59764 0.00152 0.00149 -0.00021 0.00142 2.59907 R30 2.04123 0.00024 0.00058 -0.00030 0.00028 2.04151 R31 2.76613 -0.00072 -0.00024 -0.00049 -0.00073 2.76540 R32 2.68837 0.00632 0.00140 -0.00133 0.00007 2.68843 R33 2.65547 -0.00146 -0.00138 0.00098 -0.00040 2.65506 R34 2.65207 0.00034 0.00119 -0.00137 -0.00018 2.65189 R35 2.61630 -0.00030 -0.00229 0.00247 0.00018 2.61648 R36 2.04957 0.00066 0.00136 -0.00117 0.00019 2.04976 R37 2.65264 0.00170 0.00226 -0.00110 0.00116 2.65380 R38 2.04819 0.00039 0.00155 -0.00157 -0.00002 2.04817 R39 2.65363 -0.00214 -0.00149 0.00077 -0.00072 2.65291 R40 2.61893 -0.00099 -0.00232 0.00163 -0.00069 2.61824 R41 2.04797 0.00077 0.00217 -0.00218 -0.00001 2.04796 R42 2.04839 0.00053 0.00107 -0.00041 0.00066 2.04905 R43 2.63865 -0.00065 -0.00082 -0.00101 -0.00181 2.63684 R44 2.63754 0.00068 -0.00156 0.00182 0.00025 2.63779 R45 2.61699 0.00102 0.00364 -0.00274 0.00092 2.61791 R46 2.04613 -0.00024 -0.00036 0.00280 0.00244 2.04857 R47 2.61699 0.00039 0.00385 -0.00223 0.00162 2.61862 R48 2.63009 -0.00050 -0.00208 0.00208 -0.00001 2.63008 R49 2.04750 -0.00002 0.00057 -0.00026 0.00031 2.04782 R50 2.61935 -0.00092 -0.00173 0.00006 -0.00169 2.61765 R51 2.04769 0.00026 0.00060 -0.00069 -0.00009 2.04760 A1 1.56156 -0.00156 -0.00133 -0.00140 -0.00284 1.55872 A2 1.83312 0.00442 0.02266 -0.01821 0.00445 1.83757 A3 1.91404 0.00080 0.00105 0.00383 0.00224 1.91628 A4 2.13041 -0.00404 -0.00558 -0.02833 -0.03848 2.09193 A5 2.23090 0.00326 0.00685 0.00181 0.00299 2.23389 A6 1.78127 -0.00339 -0.00533 -0.00426 -0.00817 1.77310 A7 1.78033 -0.00112 -0.00060 -0.00314 -0.00410 1.77623 A8 1.95522 -0.00112 -0.00198 -0.00037 -0.00259 1.95263 A9 2.01654 0.00336 0.00527 0.00502 0.00998 2.02652 A10 2.11854 -0.00196 -0.00451 0.00009 -0.00424 2.11430 A11 2.14795 -0.00140 -0.00064 -0.00526 -0.00573 2.14222 A12 1.93258 0.00034 -0.00044 -0.00161 -0.00079 1.93179 A13 2.13650 0.00043 -0.00220 0.00133 -0.00152 2.13498 A14 2.21394 -0.00078 0.00270 0.00012 0.00221 2.21615 A15 1.95967 0.00669 0.00832 0.03101 0.03928 1.99894 A16 1.86214 -0.00062 0.01394 -0.01542 -0.00163 1.86052 A17 1.89275 -0.00287 -0.00451 0.00547 0.00114 1.89389 A18 1.93110 -0.00060 0.00269 -0.00413 -0.00166 1.92944 A19 1.92587 -0.00383 -0.02082 -0.00020 -0.02117 1.90470 A20 1.88979 0.00115 0.00083 -0.01866 -0.01800 1.87180 A21 1.91784 -0.00048 -0.00185 0.02247 0.02015 1.93799 A22 1.94177 -0.00215 -0.01590 -0.01093 -0.02674 1.91502 A23 1.86394 -0.00015 0.00248 -0.00954 -0.00766 1.85628 A24 1.90233 -0.00120 0.00046 -0.02423 -0.02368 1.87866 A25 1.91597 0.00298 0.01108 0.02388 0.03490 1.95086 A26 1.92179 0.00111 0.00387 -0.00037 0.00366 1.92545 A27 1.94648 0.00153 -0.00736 0.01326 0.00609 1.95257 A28 1.95440 -0.00702 -0.03317 0.00537 -0.02785 1.92656 A29 1.86558 0.00236 0.01463 -0.00797 0.00641 1.87199 A30 1.91693 0.00329 0.00958 0.00575 0.01576 1.93270 A31 1.89572 -0.00126 0.00956 -0.00541 0.00419 1.89991 A32 1.88202 0.00119 0.00815 -0.01272 -0.00468 1.87734 A33 1.93487 -0.00085 -0.00909 0.01371 0.00462 1.93948 A34 1.92822 0.00027 0.00357 -0.00408 -0.00051 1.92770 A35 1.92758 0.00086 0.00392 -0.00966 -0.00572 1.92186 A36 1.89171 0.00016 0.00193 0.00024 0.00216 1.89387 A37 1.89483 -0.00022 -0.00375 0.00460 0.00086 1.89568 A38 1.88536 -0.00023 0.00353 -0.00496 -0.00141 1.88395 A39 1.98450 0.00227 0.00311 -0.00149 0.00208 1.98658 A40 2.12866 0.00342 0.01597 -0.03500 -0.01819 2.11048 A41 2.16738 -0.00556 -0.01646 0.03388 0.01832 2.18570 A42 1.93507 -0.00088 -0.00351 0.00419 0.00068 1.93575 A43 2.09709 0.00068 0.00438 0.00006 0.00417 2.10126 A44 2.24992 0.00030 0.00007 -0.00356 -0.00376 2.24616 A45 1.98618 0.00152 0.00593 -0.00119 0.00484 1.99103 A46 2.09707 -0.00311 -0.00929 0.00429 -0.00505 2.09202 A47 2.19993 0.00159 0.00334 -0.00310 0.00018 2.20011 A48 2.11228 0.00180 0.00339 0.00061 0.00401 2.11628 A49 2.10191 -0.00209 -0.00555 0.00055 -0.00499 2.09692 A50 2.06898 0.00030 0.00218 -0.00119 0.00099 2.06997 A51 2.11351 -0.00171 -0.00248 0.00032 -0.00215 2.11135 A52 2.09820 0.00034 -0.00096 0.00057 -0.00039 2.09782 A53 2.07146 0.00137 0.00340 -0.00088 0.00253 2.07399 A54 2.08950 0.00174 0.00233 -0.00123 0.00109 2.09059 A55 2.09842 -0.00064 0.00153 -0.00167 -0.00013 2.09829 A56 2.09526 -0.00111 -0.00386 0.00290 -0.00096 2.09430 A57 2.08754 0.00892 0.00843 -0.00146 0.00697 2.09451 A58 2.10366 -0.00780 -0.00628 -0.00107 -0.00735 2.09631 A59 2.09198 -0.00112 -0.00214 0.00251 0.00037 2.09236 A60 2.09032 -0.00013 0.00171 -0.00319 -0.00148 2.08883 A61 2.09485 -0.00062 -0.00387 0.00334 -0.00053 2.09431 A62 2.09802 0.00074 0.00216 -0.00015 0.00201 2.10003 A63 2.11208 0.00092 -0.00160 0.00277 0.00118 2.11326 A64 2.08407 -0.00078 -0.00368 -0.00026 -0.00393 2.08015 A65 2.08696 -0.00014 0.00533 -0.00258 0.00275 2.08971 A66 2.10790 -0.00207 -0.00072 0.00044 -0.00035 2.10755 A67 2.13366 0.00255 0.00068 0.00001 0.00063 2.13429 A68 2.04148 -0.00049 -0.00003 -0.00004 -0.00013 2.04134 A69 2.08995 0.00053 0.00270 -0.00298 -0.00028 2.08967 A70 2.09538 -0.00069 -0.00573 0.00376 -0.00201 2.09337 A71 2.09785 0.00015 0.00303 -0.00077 0.00224 2.10009 A72 2.06259 0.00095 0.00687 -0.00535 0.00152 2.06410 A73 2.07466 -0.00007 0.00050 0.00012 0.00062 2.07528 A74 2.14594 -0.00088 -0.00737 0.00523 -0.00213 2.14380 A75 2.05696 0.00041 0.00529 -0.00153 0.00374 2.06070 A76 2.10982 -0.00078 -0.00923 0.00460 -0.00462 2.10520 A77 2.11640 0.00037 0.00393 -0.00307 0.00088 2.11727 A78 2.08173 0.00003 -0.00208 -0.00257 -0.00468 2.07705 A79 2.11523 0.00043 0.00517 -0.00355 0.00164 2.11687 A80 2.08623 -0.00046 -0.00311 0.00612 0.00304 2.08926 A81 2.07455 0.00114 0.00188 -0.00615 -0.00415 2.07040 A82 2.05830 -0.00153 -0.00362 0.00418 0.00067 2.05897 A83 2.15031 0.00040 0.00148 0.00189 0.00343 2.15374 A84 3.56163 -0.03897 -0.41734 -0.00095 -0.41829 3.14334 A85 3.19921 -0.00239 -0.05902 0.03152 -0.02750 3.17171 D1 0.05783 -0.00277 -0.05785 0.00444 -0.05330 0.00453 D2 3.12445 -0.00117 0.02409 -0.03089 -0.00822 3.11623 D3 -0.05432 0.00301 0.05869 -0.00191 0.05663 0.00232 D4 3.13349 0.00109 0.03076 -0.01626 0.01434 -3.13535 D5 1.28737 -0.00218 -0.04272 -0.17082 -0.21362 1.07375 D6 -0.82104 0.00105 -0.03187 -0.14827 -0.17985 -1.00089 D7 -2.91864 0.00103 -0.02901 -0.13556 -0.16477 -3.08342 D8 0.00209 0.00028 0.00811 0.02320 0.03123 0.03332 D9 3.01922 0.00080 0.02854 -0.15546 -0.12464 2.89457 D10 -0.00535 -0.00027 -0.00679 -0.02938 -0.03648 -0.04183 D11 -3.12865 0.00017 -0.01022 -0.02057 -0.03154 3.12300 D12 -3.01336 -0.00015 -0.02774 0.16509 0.13933 -2.87403 D13 0.14653 0.00028 -0.03116 0.17390 0.14427 0.29080 D14 -1.42346 0.00285 0.08007 0.24914 0.32825 -1.09520 D15 2.74133 -0.00002 0.06208 0.24583 0.30700 3.04834 D16 0.70917 0.00039 0.05610 0.27291 0.32824 1.03740 D17 1.56959 0.00314 0.10387 0.03546 0.14013 1.70973 D18 -0.54880 0.00027 0.08588 0.03215 0.11888 -0.42992 D19 -2.58097 0.00068 0.07990 0.05922 0.14011 -2.44085 D20 0.00180 -0.00022 -0.00726 -0.01040 -0.01741 -0.01561 D21 3.12487 0.00003 0.00231 -0.01888 -0.01663 3.10824 D22 -0.00485 0.00007 0.00342 -0.00624 -0.00322 -0.00807 D23 -3.12758 -0.00019 -0.00630 0.00233 -0.00402 -3.13160 D24 0.00593 0.00011 0.00212 0.02109 0.02353 0.02945 D25 3.12822 -0.00034 0.00568 0.01182 0.01825 -3.13671 D26 -0.04435 0.00185 0.03999 -0.00566 0.03431 -0.01004 D27 -3.10906 -0.00024 -0.04389 0.03403 -0.01118 -3.12024 D28 0.00136 0.00041 0.00655 0.00439 0.01062 0.01199 D29 -3.13928 -0.00009 -0.00081 0.00274 0.00169 -3.13759 D30 1.30124 -0.00076 -0.07623 0.09712 0.02107 1.32231 D31 -2.84993 -0.00450 -0.09670 0.08224 -0.01457 -2.86450 D32 -0.74372 -0.00205 -0.08475 0.08136 -0.00381 -0.74752 D33 -2.90354 0.00246 -0.05098 0.09523 0.04452 -2.85902 D34 -0.77153 -0.00128 -0.07146 0.08035 0.00888 -0.76264 D35 1.33469 0.00117 -0.05950 0.07947 0.01964 1.35433 D36 -0.81246 0.00104 -0.06154 0.06918 0.00806 -0.80440 D37 1.31955 -0.00269 -0.08202 0.05430 -0.02758 1.29197 D38 -2.85742 -0.00025 -0.07007 0.05342 -0.01682 -2.87424 D39 -1.03597 -0.00036 0.04414 -0.03041 0.01406 -1.02191 D40 1.12015 -0.00012 0.02750 -0.00903 0.01852 1.13867 D41 -3.10560 -0.00113 0.02766 -0.02639 0.00148 -3.10412 D42 3.12972 0.00241 0.05614 -0.03538 0.02071 -3.13276 D43 -0.99735 0.00265 0.03950 -0.01400 0.02517 -0.97218 D44 1.06009 0.00164 0.03967 -0.03136 0.00813 1.06822 D45 1.02708 -0.00119 0.03977 -0.04932 -0.00943 1.01765 D46 -3.09999 -0.00095 0.02312 -0.02793 -0.00497 -3.10496 D47 -1.04255 -0.00196 0.02329 -0.04530 -0.02201 -1.06456 D48 -0.00327 -0.00084 0.02894 0.02332 0.05237 0.04910 D49 -3.12565 -0.00060 0.03272 -0.00291 0.02992 -3.09574 D50 2.07513 0.00012 0.03430 0.05765 0.09179 2.16691 D51 -1.04726 0.00037 0.03808 0.03143 0.06934 -0.97792 D52 -2.11365 0.00122 0.04444 0.04254 0.08704 -2.02661 D53 1.04715 0.00146 0.04822 0.01631 0.06459 1.11174 D54 1.05473 -0.00295 -0.03307 0.07953 0.04651 1.10124 D55 -3.13101 -0.00313 -0.03426 0.08611 0.05192 -3.07909 D56 -1.04621 -0.00268 -0.02501 0.07116 0.04621 -1.00000 D57 -1.12250 0.00262 0.00773 0.05896 0.06662 -1.05588 D58 0.97494 0.00244 0.00655 0.06554 0.07203 1.04697 D59 3.05975 0.00288 0.01580 0.05059 0.06632 3.12606 D60 3.10626 0.00005 -0.01352 0.07418 0.06066 -3.11627 D61 -1.07949 -0.00013 -0.01471 0.08076 0.06607 -1.01342 D62 1.00532 0.00031 -0.00546 0.06581 0.06036 1.06567 D63 2.33192 -0.00062 -0.09607 0.22761 0.13164 2.46356 D64 -0.89267 0.00154 -0.00546 0.18651 0.18116 -0.71151 D65 -1.77861 -0.00124 -0.12183 0.25284 0.13100 -1.64761 D66 1.27999 0.00092 -0.03122 0.21174 0.18052 1.46051 D67 0.28432 -0.00023 -0.09990 0.24216 0.14217 0.42649 D68 -2.94027 0.00193 -0.00929 0.20106 0.19168 -2.74859 D69 0.04213 -0.00253 -0.04996 -0.00076 -0.05058 -0.00845 D70 -3.10047 -0.00200 -0.04203 0.00101 -0.04100 -3.14147 D71 3.13236 -0.00038 -0.01887 0.01533 -0.00355 3.12881 D72 -0.01025 0.00015 -0.01094 0.01711 0.00603 -0.00421 D73 3.01539 0.00025 -0.00368 -0.02217 -0.02591 2.98948 D74 -0.13266 0.00034 0.00344 -0.02786 -0.02447 -0.15713 D75 -0.12512 -0.00032 -0.01201 -0.02405 -0.03601 -0.16113 D76 3.01001 -0.00022 -0.00489 -0.02974 -0.03456 2.97545 D77 3.13577 0.00004 0.00259 -0.00192 0.00066 3.13643 D78 -0.01082 -0.00008 -0.00315 0.00117 -0.00200 -0.01282 D79 0.00052 -0.00005 -0.00441 0.00366 -0.00074 -0.00022 D80 3.13711 -0.00017 -0.01015 0.00675 -0.00340 3.13371 D81 -3.13553 -0.00004 -0.00460 0.00613 0.00151 -3.13402 D82 -0.00635 0.00011 0.00221 -0.00087 0.00134 -0.00501 D83 -0.00024 0.00006 0.00235 0.00059 0.00293 0.00269 D84 3.12895 0.00021 0.00916 -0.00642 0.00275 3.13170 D85 0.00127 -0.00005 0.00172 -0.00340 -0.00169 -0.00042 D86 3.13845 0.00001 0.00109 -0.00309 -0.00200 3.13645 D87 -3.13539 0.00007 0.00740 -0.00645 0.00094 -3.13445 D88 0.00179 0.00013 0.00677 -0.00613 0.00063 0.00242 D89 3.13507 0.00019 0.00488 -0.00474 0.00013 3.13520 D90 -0.00334 0.00013 0.00307 -0.00108 0.00199 -0.00135 D91 -0.00212 0.00013 0.00550 -0.00504 0.00044 -0.00168 D92 -3.14053 0.00007 0.00368 -0.00139 0.00229 -3.13823 D93 -3.13476 -0.00021 -0.00694 0.00893 0.00199 -3.13278 D94 0.01044 -0.00023 -0.00862 0.00996 0.00132 0.01176 D95 0.00361 -0.00012 -0.00509 0.00524 0.00016 0.00377 D96 -3.13438 -0.00014 -0.00678 0.00627 -0.00051 -3.13488 D97 -0.00182 0.00002 0.00236 -0.00499 -0.00264 -0.00447 D98 -3.13099 -0.00012 -0.00443 0.00200 -0.00242 -3.13341 D99 3.13616 0.00003 0.00404 -0.00602 -0.00199 3.13417 D100 0.00699 -0.00011 -0.00275 0.00098 -0.00176 0.00523 D101 -3.12114 0.00002 -0.00410 -0.01033 -0.01446 -3.13559 D102 0.02246 -0.00003 -0.00801 -0.01930 -0.02732 -0.00485 D103 0.00223 -0.00018 -0.00768 0.01455 0.00685 0.00907 D104 -3.13735 -0.00023 -0.01159 0.00558 -0.00601 3.13982 D105 -0.02568 0.00172 0.03479 -0.00548 0.02925 0.00357 D106 3.12364 -0.00018 0.00082 0.00772 0.00856 3.13220 D107 3.13443 0.00198 0.03845 -0.03077 0.00761 -3.14115 D108 0.00057 0.00007 0.00448 -0.01756 -0.01308 -0.01252 D109 3.13824 0.00012 0.00358 -0.00586 -0.00227 3.13597 D110 -0.00333 0.00012 0.00472 -0.00520 -0.00048 -0.00381 D111 -0.00537 0.00017 0.00751 0.00313 0.01063 0.00527 D112 3.13625 0.00016 0.00865 0.00378 0.01242 -3.13452 D113 -3.14010 0.00006 0.00307 -0.00167 0.00142 -3.13868 D114 0.00357 -0.00019 -0.00319 0.00067 -0.00253 0.00104 D115 0.00147 0.00007 0.00193 -0.00233 -0.00038 0.00109 D116 -3.13804 -0.00019 -0.00433 0.00001 -0.00433 3.14081 D117 0.00135 -0.00017 -0.00521 -0.00011 -0.00533 -0.00398 D118 -3.13987 -0.00056 -0.01049 0.00350 -0.00699 3.13633 D119 3.14086 0.00008 0.00111 -0.00246 -0.00136 3.13950 D120 -0.00036 -0.00030 -0.00416 0.00116 -0.00302 -0.00338 D121 -3.13633 -0.00179 -0.03156 0.02358 -0.00806 3.13880 D122 -0.00239 0.00011 0.00203 0.01045 0.01248 0.01009 D123 0.00490 -0.00141 -0.02640 0.02002 -0.00643 -0.00153 D124 3.13883 0.00049 0.00719 0.00689 0.01411 -3.13024 Item Value Threshold Converged? Maximum Force 0.038965 0.000002 NO RMS Force 0.003117 0.000001 NO Maximum Displacement 1.328825 0.000006 NO RMS Displacement 0.227226 0.000004 NO Predicted change in Energy=-2.661972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938952 7.880811 6.630317 2 9 0 -1.655671 11.051276 3.099432 3 9 0 2.315813 9.230590 -0.124923 4 8 0 1.189205 8.212392 4.408715 5 7 0 1.128387 11.277017 5.029474 6 7 0 2.450954 10.954125 5.030787 7 7 0 2.118770 13.000170 4.083948 8 7 0 -0.429787 7.331360 6.539627 9 7 0 3.550816 4.149283 12.226343 10 6 0 2.987621 12.026532 4.464594 11 6 0 0.951681 12.475386 4.438317 12 6 0 0.133989 10.251195 5.283948 13 6 0 0.102847 9.100415 4.225654 14 6 0 -1.249911 8.326153 4.404905 15 6 0 -1.375770 7.168491 3.422603 16 6 0 -1.391534 7.841615 5.818099 17 6 0 -2.211897 7.174967 8.005168 18 6 0 -0.871519 6.952409 7.791886 19 6 0 2.800875 4.646270 11.477613 20 6 0 0.066486 6.362648 8.747829 21 6 0 -0.302066 6.133746 10.084167 22 6 0 0.588168 5.569791 10.982225 23 6 0 1.879730 5.218845 10.556959 24 6 0 2.261416 5.439699 9.224159 25 6 0 1.360681 6.007525 8.337648 26 6 0 0.220806 9.633256 2.812262 27 6 0 1.228900 9.179931 1.960644 28 6 0 1.321423 9.686850 0.674705 29 6 0 0.444600 10.637466 0.177003 30 6 0 -0.567976 11.096492 1.014276 31 6 0 -0.660834 10.585728 2.298522 32 1 0 4.057964 12.114464 4.335496 33 1 0 -0.026846 12.920038 4.312872 34 1 0 1.067981 7.838403 5.301219 35 1 0 -2.058948 9.038532 4.217466 36 1 0 -2.800592 6.960035 8.885133 37 1 0 -1.293401 6.405085 10.430827 38 1 0 0.292623 5.402957 12.011561 39 1 0 3.255578 5.163823 8.892476 40 1 0 1.652046 6.171457 7.306164 41 1 0 1.941262 8.441456 2.310467 42 1 0 0.550651 11.009965 -0.835080 43 1 0 -1.279208 11.842669 0.680455 44 1 0 -0.829813 10.756265 5.327910 45 1 0 0.321012 9.824546 6.270867 46 1 0 -0.598961 6.420580 3.594198 47 1 0 -2.351051 6.685531 3.524458 48 1 0 -1.286909 7.534769 2.396563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.915873 0.000000 3 F 8.664163 5.429921 0.000000 4 O 4.699696 4.226914 4.781198 0.000000 5 N 5.535356 3.395143 5.671477 3.127454 0.000000 6 N 6.407405 4.539156 5.437848 3.081571 1.361412 7 N 7.633635 4.360488 5.653597 4.887983 2.200939 8 N 2.570220 5.213013 7.453967 2.817470 4.502963 9 N 9.346491 12.571615 13.412632 9.121478 10.414782 10 C 7.549943 4.937099 5.415929 4.217237 2.082693 11 C 6.407185 3.258678 5.763047 4.269708 1.347880 12 C 4.107846 2.935152 5.920969 2.456874 1.451171 13 C 4.064773 2.857730 4.882795 1.415015 2.536820 14 C 2.829072 3.048802 5.835386 2.441770 3.841092 15 C 3.638731 3.906252 5.519509 2.939599 5.072753 16 C 1.748067 4.214599 7.140951 2.963790 4.332888 17 C 1.707935 6.277054 9.530169 5.057491 6.069520 18 C 2.546655 6.279707 8.833179 4.156919 5.507520 19 C 8.179495 11.448965 12.484795 8.079853 9.399070 20 C 3.977605 7.540123 9.592200 4.848707 6.253385 21 C 4.683426 8.648749 10.984955 6.225384 7.351826 22 C 6.059744 9.860016 11.821799 7.110247 8.264352 23 C 6.761973 10.105989 11.418707 6.873067 8.235233 24 C 6.303243 9.183988 10.088566 5.659149 7.276910 25 C 4.991094 7.872528 9.105796 4.508586 6.226196 26 C 5.256679 2.369475 3.630186 2.346340 2.905458 27 C 6.392539 3.622087 2.352347 2.632634 3.718278 28 C 7.542008 4.074806 1.355135 4.016757 4.640033 29 C 7.790561 3.622564 2.360487 4.933843 4.941970 30 C 6.892173 2.352233 3.618785 4.788312 4.362574 31 C 5.592035 1.359372 4.070616 3.675362 3.337258 32 H 8.493931 5.941704 5.589916 4.843688 3.124955 33 H 6.264561 2.760032 6.228492 4.863116 2.132510 34 H 4.221825 4.752756 5.739189 0.975257 3.449864 35 H 2.817194 2.337470 6.166989 3.357019 3.978602 36 H 2.439501 7.177982 10.607268 6.125781 6.995664 37 H 4.396530 8.687213 11.507987 6.759846 7.666511 38 H 6.748380 10.729651 12.885586 8.154757 9.162567 39 H 7.132432 9.609465 9.936560 5.802394 7.537829 40 H 4.945293 7.242252 8.063494 3.574192 5.614649 41 H 6.541553 4.513486 2.587305 2.240693 4.011754 42 H 8.814822 4.511092 2.605051 5.977588 5.898991 43 H 7.338387 2.572835 4.516167 5.759505 5.003044 44 H 3.796442 2.394824 6.477348 3.375299 2.048120 45 H 3.812437 3.933209 6.725931 2.611591 2.074267 46 H 4.101932 4.775434 5.497629 2.659242 5.350582 47 H 3.379450 4.441163 6.447862 3.955582 5.954268 48 H 4.557814 3.604974 4.713099 3.261758 5.174002 6 7 8 9 10 6 N 0.000000 7 N 2.278848 0.000000 8 N 4.868232 6.682881 0.000000 9 N 9.964517 12.111463 7.636069 0.000000 10 C 1.326139 1.359324 6.166772 11.073076 0.000000 11 C 2.216546 1.327807 5.725815 11.693282 2.084996 12 C 2.434446 3.596695 3.228004 9.854181 3.459245 13 C 3.098077 4.392279 2.961034 10.020639 4.115966 14 C 4.581960 5.770394 2.493844 10.083061 5.626103 15 C 5.617926 6.830642 3.261479 10.530560 6.612525 16 C 5.007224 6.476125 1.306109 8.895265 6.206650 17 C 6.698593 8.250068 2.312614 7.757702 7.944076 18 C 5.888652 7.698444 1.380899 6.861412 7.191005 19 C 9.026241 11.176725 6.483100 1.170472 10.182612 20 C 6.370537 8.367816 2.461879 5.398110 7.678458 21 C 7.506784 9.434555 3.743575 4.834430 8.782173 22 C 8.238970 10.253755 4.886311 3.513254 9.482953 23 C 7.984880 10.124526 5.092695 2.592939 9.202660 24 C 6.930309 9.143458 4.245900 3.512952 8.158873 25 C 6.049204 8.219837 2.862026 4.834429 7.340022 26 C 3.411761 4.068853 4.428910 11.392447 4.014130 27 C 3.750595 4.460327 5.209179 11.665475 4.179235 28 C 4.675177 4.820455 6.558382 13.002891 4.755374 29 C 5.261649 4.863069 7.223425 14.033235 5.174930 30 C 5.026586 4.501719 6.687661 13.818053 5.041025 31 C 4.157429 4.091879 5.350819 12.558959 4.480960 32 H 2.100548 2.146678 6.919262 11.223492 1.081681 33 H 3.243410 2.159281 6.029438 12.342967 3.147758 34 H 3.419571 5.406453 2.008495 8.229910 4.682455 35 H 4.966910 5.758969 3.310746 10.932352 5.870014 36 H 7.641169 9.150668 3.355592 7.707425 8.872089 37 H 7.992145 9.768363 4.092096 5.637283 9.247905 38 H 9.176332 11.131015 5.846596 3.497663 10.396706 39 H 7.006258 9.264048 4.880167 3.497303 8.171580 40 H 5.356259 7.565172 2.503394 5.648245 6.643809 41 H 3.738106 4.894754 4.973930 10.924194 4.311369 42 H 6.166252 5.533241 8.299379 15.055588 5.921045 43 H 5.799052 4.946699 7.443341 14.690979 5.706079 44 H 3.300131 3.908540 3.654895 10.508592 4.114814 45 H 2.711162 4.254308 2.617614 8.837870 3.901560 46 H 5.649672 7.135609 3.087668 9.843443 6.711770 47 H 6.599179 7.756738 3.633125 10.816071 7.609965 48 H 5.709882 6.657066 4.235684 11.466895 6.536382 11 12 13 14 15 11 C 0.000000 12 C 2.516096 0.000000 13 C 3.486571 1.563729 0.000000 14 C 4.697260 2.528572 1.568938 0.000000 15 C 5.883183 3.904746 2.561939 1.523463 0.000000 16 C 5.372736 2.901485 2.520641 1.500650 2.488321 17 C 7.129172 4.729841 4.832195 3.900326 4.658224 18 C 6.713699 4.264128 4.275666 3.674506 4.403588 19 C 10.689540 8.768634 8.928027 8.942796 9.417491 20 C 7.531337 5.208054 5.286469 4.944618 5.575618 21 C 8.582767 6.339214 6.579304 6.161093 6.826416 22 C 9.520615 7.388652 7.638854 7.364591 7.972501 23 C 9.537109 7.495119 7.636054 7.569530 8.080744 24 C 8.609331 6.572800 6.560892 6.624669 7.062287 25 C 7.563417 5.370157 5.296848 5.259058 5.744011 26 C 3.354987 2.549238 1.515095 2.531410 2.999439 27 C 4.132280 3.659342 2.530729 3.584390 3.601044 28 C 4.698661 4.793078 3.799746 4.730501 4.600861 29 C 4.668391 5.130942 4.344065 5.107709 5.087382 30 C 3.991836 4.408784 3.840218 4.431272 4.677795 31 C 3.278679 3.107479 2.550138 3.144764 3.667725 32 H 3.128871 4.446225 4.973883 6.521477 7.404154 33 H 1.082112 2.844570 3.822820 4.754802 5.974318 34 H 4.718022 2.587315 1.918592 2.532568 3.154346 35 H 4.574344 2.723399 2.162696 1.094147 2.143734 36 H 8.017033 5.693157 5.892531 4.933896 5.649142 37 H 8.820381 6.581821 6.907856 6.324881 7.050161 38 H 10.383046 8.294056 8.621343 8.293715 8.925853 39 H 8.866026 6.974751 6.871367 7.101975 7.442283 40 H 6.960933 4.799804 4.524196 4.634800 5.024320 41 H 4.666863 3.922114 2.735313 3.818842 3.722901 42 H 5.487896 6.179955 5.427517 6.156486 6.049454 43 H 4.415736 5.071692 4.690253 5.122330 5.420022 44 H 2.630679 1.089010 2.196967 2.633223 4.098828 45 H 3.283738 1.091337 2.180563 2.862654 4.248094 46 H 6.306956 4.250421 2.841265 2.170758 1.091900 47 H 6.727971 4.688836 3.513539 2.163178 1.093068 48 H 5.795666 4.211284 2.779972 2.158957 1.093076 16 17 18 19 20 16 C 0.000000 17 C 2.429133 0.000000 18 C 2.226418 1.375367 0.000000 19 C 7.734120 6.601519 5.691163 0.000000 20 C 3.591168 2.530304 1.463386 4.227831 0.000000 21 C 4.722615 3.008958 2.499807 3.712482 1.405000 22 C 5.979014 4.390879 3.771019 2.448340 2.427611 23 C 6.327471 5.203793 4.268518 1.422657 2.805190 24 C 5.542066 4.950517 3.762310 2.449204 2.428259 25 C 4.157728 3.773165 2.484628 3.713025 1.403318 26 C 3.852878 6.239190 5.759927 10.325458 6.778764 27 C 4.851569 7.238455 6.586121 10.658231 7.440039 28 C 6.100781 8.516430 7.933500 12.012454 8.820460 29 C 6.558211 8.962480 8.561440 13.005777 9.585202 30 C 5.860817 8.182506 7.949940 12.745035 9.089536 31 C 4.522334 6.826778 6.589571 11.468056 7.743189 32 H 7.081835 8.785004 7.930526 10.409805 8.275505 33 H 5.469778 7.170310 6.959138 11.304192 7.916876 34 H 2.513242 4.302218 3.278729 7.165227 3.880717 35 H 2.107150 4.224093 4.305622 9.778526 5.674683 36 H 3.488456 1.080322 2.217335 6.591729 2.931870 37 H 4.832236 2.705582 2.727922 4.577367 2.164157 38 H 6.866034 5.046170 4.643457 2.673761 3.409412 39 H 6.182072 5.892817 4.630688 2.675360 3.410046 40 H 3.777187 4.052862 2.685924 4.587699 2.151500 41 H 4.875533 7.161169 6.338371 9.958862 7.019676 42 H 7.620716 10.024414 9.639028 14.041457 10.661338 43 H 6.512790 8.735489 8.640214 13.601980 9.845001 44 H 3.008489 4.680125 4.532355 9.398552 5.639422 45 H 2.658914 4.055082 3.461906 7.750772 4.264371 46 H 2.755584 4.756818 4.240013 8.766715 5.196739 47 H 2.741895 4.509509 4.524508 9.692966 5.764750 48 H 3.436860 5.695745 5.442536 10.369131 6.598798 21 22 23 24 25 21 C 0.000000 22 C 1.384584 0.000000 23 C 2.412636 1.404331 0.000000 24 C 2.791551 2.430529 1.403857 0.000000 25 C 2.414744 2.789655 2.411798 1.385515 0.000000 26 C 8.087061 9.132086 9.067490 7.928583 6.706349 27 C 8.809922 9.738202 9.487382 8.234931 7.123742 28 C 10.188142 11.123524 10.859729 9.592447 8.500568 29 C 10.908386 11.935441 11.796802 10.590970 9.427178 30 C 10.342266 11.456050 11.471739 10.363732 9.124092 31 C 8.975808 10.105757 10.171513 9.109644 7.843310 32 H 9.371556 9.952449 9.539438 8.466351 7.783782 33 H 8.912763 9.944076 10.096140 9.236469 8.118305 34 H 5.259227 6.136012 5.928223 4.750529 3.557764 35 H 6.778097 8.049929 8.384055 7.528886 6.152785 36 H 2.891897 4.220696 5.266134 5.296252 4.303860 37 H 1.084686 2.131211 3.389962 3.876176 3.403470 38 H 2.145358 1.083843 2.160711 3.412785 3.873486 39 H 3.875269 3.412761 2.160206 1.083735 2.147162 40 H 3.396656 3.873920 3.395140 2.141380 1.084308 41 H 8.413587 9.234538 8.854018 7.544016 6.525948 42 H 11.988936 13.009443 12.848427 11.625097 10.479479 43 H 11.044292 12.205022 12.304441 11.248508 9.982510 44 H 6.653434 7.802658 8.083787 7.280270 6.033848 45 H 5.343359 6.353834 6.481718 5.631517 4.463422 46 H 6.503085 7.531006 7.487865 6.390646 5.148896 47 H 6.894387 8.093341 8.337070 7.437307 6.115835 48 H 7.876042 9.005034 9.054456 7.974710 6.681219 26 27 28 29 30 26 C 0.000000 27 C 1.395353 0.000000 28 C 2.404866 1.385339 0.000000 29 C 2.828977 2.433292 1.385711 0.000000 30 C 2.448671 2.792414 2.381643 1.391776 0.000000 31 C 1.395858 2.379395 2.715530 2.392802 1.385203 32 H 4.816682 4.717522 5.175264 5.703595 5.784988 33 H 3.621616 4.593286 5.050504 4.747401 3.807739 34 H 3.183411 3.603476 4.988549 5.872048 5.627555 35 H 2.743277 3.990386 4.939471 5.014945 4.088840 36 H 7.290728 8.313440 9.583196 9.994313 9.167619 37 H 8.411684 9.263140 10.620226 11.228294 10.545471 38 H 10.125596 10.777898 12.162832 12.941405 12.413591 39 H 8.133552 8.263585 9.577603 10.668731 10.577436 40 H 5.850441 6.148541 7.512892 8.498712 8.292908 41 H 2.152245 1.084059 2.147307 3.407951 3.876287 42 H 3.912446 3.409563 2.150389 1.083658 2.163084 43 H 3.417038 3.875520 3.377997 2.162751 1.083544 44 H 2.948463 4.249895 5.236772 5.307550 4.334945 45 H 3.465340 4.451720 5.686546 6.149089 5.480865 46 H 3.406571 3.691015 4.783287 5.527058 5.340515 47 H 3.976273 4.635040 5.533179 5.885483 5.379307 48 H 2.617185 3.037413 3.794686 4.189427 3.887602 31 32 33 34 35 31 C 0.000000 32 H 5.362216 0.000000 33 H 3.147785 4.163549 0.000000 34 H 4.421853 5.306347 5.291360 0.000000 35 H 2.833881 6.847766 4.382309 3.520300 0.000000 36 H 7.817139 9.711186 8.007551 5.346197 5.163071 37 H 9.165822 9.919031 9.026524 5.826096 6.791683 38 H 11.050491 10.869412 10.764683 7.180618 8.916010 39 H 9.392314 8.349928 9.586759 4.983582 8.069280 40 H 7.064820 7.066304 7.571118 2.672012 5.615305 41 H 3.371788 4.698102 5.285904 3.173467 4.471557 42 H 3.386316 6.344764 5.521168 6.926803 6.018702 43 H 2.140193 6.474458 3.990438 6.549420 4.580570 44 H 3.038886 5.169135 2.521304 3.480841 2.386308 45 H 4.162084 4.791055 3.679242 2.333011 3.240136 46 H 4.362460 7.393023 6.564051 2.775399 3.061649 47 H 4.423945 8.438399 6.700195 4.021911 2.470263 48 H 3.116077 7.300736 5.853301 3.751630 2.484560 36 37 38 39 40 36 H 0.000000 37 H 2.229072 0.000000 38 H 4.665515 2.453255 0.000000 39 H 6.316932 4.959886 4.308710 0.000000 40 H 4.789675 4.300437 4.957760 2.470430 0.000000 41 H 8.240511 8.974970 10.298627 7.469480 5.494864 42 H 11.050580 12.309594 14.019320 11.667020 9.534364 43 H 9.668064 11.164106 13.127624 11.515579 9.200811 44 H 5.563198 6.722161 8.636491 7.789221 5.576162 45 H 4.978375 5.621771 7.246160 6.099742 4.023500 46 H 5.756056 6.871825 8.525403 6.671481 4.348309 47 H 5.386490 6.992510 8.981366 7.909836 5.530855 48 H 6.687533 8.113299 9.974354 8.273600 5.882198 41 42 43 44 45 41 H 0.000000 42 H 4.292494 0.000000 43 H 4.959498 2.517663 0.000000 44 H 4.705546 6.320798 4.793857 0.000000 45 H 4.496990 7.207804 6.155179 1.755468 0.000000 46 H 3.490650 6.480939 6.192873 4.675170 4.426950 47 H 4.793850 6.791626 5.986090 4.705048 4.953392 48 H 3.354189 5.088922 4.637142 4.379472 4.778987 46 47 48 46 H 0.000000 47 H 1.773381 0.000000 48 H 1.774547 1.767980 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2429769 0.0697392 0.0643409 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.6434333056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.254384 -0.086983 0.070568 Rot= 0.999976 0.002571 0.003414 -0.005425 Ang= 0.79 deg. B after Tr= 0.234317 -0.096535 0.115172 Rot= 0.999975 0.003607 0.003451 -0.004985 Ang= 0.81 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2265 1334. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3125 1665. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28750229 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000873996 0.000688661 -0.001024938 2 9 -0.000236218 0.000790624 0.000460631 3 9 -0.003490191 0.001649780 0.002265180 4 8 -0.002320088 0.003119150 0.004324958 5 7 -0.000630855 -0.010833284 -0.007024320 6 7 0.000718359 0.003138915 0.000863871 7 7 -0.004148802 -0.001781311 0.001320752 8 7 -0.000497100 -0.000281589 -0.000047699 9 7 -0.001213756 0.002078318 -0.001190438 10 6 0.001413077 0.000875221 0.001189164 11 6 0.002852350 0.003334355 -0.001275187 12 6 0.000882611 0.001202030 0.000591942 13 6 0.000058997 -0.001336378 0.003052094 14 6 0.003937431 0.003377325 0.001812157 15 6 -0.001330328 -0.000799509 -0.001307063 16 6 -0.003930426 -0.000655872 0.000488474 17 6 0.000729714 -0.000501645 0.001670368 18 6 -0.000253943 0.000164225 -0.000283213 19 6 0.001487670 -0.003586063 0.001367030 20 6 -0.000049046 -0.000153640 0.000265925 21 6 0.000907571 -0.000644831 0.000036114 22 6 -0.000883625 0.000916506 -0.001950999 23 6 0.000950735 0.000868281 0.000214445 24 6 -0.002162203 0.000922862 0.000271231 25 6 0.000794138 -0.000649504 -0.000126571 26 6 -0.000773748 0.002174474 -0.000887965 27 6 0.001274396 0.000022625 0.000775114 28 6 0.004027857 -0.001809919 -0.003306774 29 6 -0.000609565 0.000485196 0.000268409 30 6 0.000725587 -0.000731121 -0.000229140 31 6 0.000173800 -0.000090581 0.000730716 32 1 0.000088723 -0.000162474 -0.000076729 33 1 0.000529936 -0.000056730 -0.000196894 34 1 0.000520954 -0.001063172 -0.002105744 35 1 -0.000595345 0.000245355 -0.000872387 36 1 0.000031960 -0.000314934 0.000109513 37 1 -0.000415274 0.000344838 0.000120932 38 1 0.000124775 -0.000162089 0.000534352 39 1 0.000694020 -0.000054619 0.000052735 40 1 0.000088425 0.000146808 -0.000130704 41 1 -0.000837552 0.000868581 -0.000341670 42 1 0.000311196 -0.000131744 -0.000021641 43 1 -0.000428373 -0.000001654 0.000293434 44 1 -0.002113854 0.000533215 -0.000780015 45 1 0.001263634 -0.001252806 0.000039566 46 1 0.000845875 0.000269586 0.000176267 47 1 0.000571934 -0.000335308 0.000172725 48 1 0.000040570 -0.000826156 -0.000288011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010833284 RMS 0.001772162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007301211 RMS 0.001158475 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 14 16 13 DE= 2.25D-03 DEPred=-2.66D-04 R=-8.45D+00 Trust test=-8.45D+00 RLast= 8.88D-01 DXMaxT set to 1.55D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95901. Iteration 1 RMS(Cart)= 0.15872394 RMS(Int)= 0.01076979 Iteration 2 RMS(Cart)= 0.02717222 RMS(Int)= 0.00027600 Iteration 3 RMS(Cart)= 0.00059587 RMS(Int)= 0.00002747 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30337 -0.00081 -0.01098 0.00000 -0.01098 3.29239 R2 3.22753 0.00190 0.00799 0.00000 0.00799 3.23552 R3 2.56884 0.00071 0.00233 0.00000 0.00233 2.57117 R4 2.56083 -0.00445 -0.01365 0.00000 -0.01365 2.54719 R5 2.67399 -0.00238 -0.00903 0.00000 -0.00903 2.66496 R6 1.84297 -0.00158 -0.00209 0.00000 -0.00209 1.84088 R7 2.57270 0.00072 -0.00510 0.00000 -0.00513 2.56757 R8 2.54712 0.00205 0.00264 0.00000 0.00261 2.54973 R9 2.74232 -0.00239 -0.00931 0.00000 -0.00931 2.73300 R10 2.50604 -0.00019 0.00116 0.00000 0.00118 2.50722 R11 2.56875 -0.00006 0.00021 0.00000 0.00025 2.56900 R12 2.50919 -0.00376 -0.00824 0.00000 -0.00823 2.50096 R13 2.46819 -0.00048 0.00279 0.00000 0.00278 2.47097 R14 2.60952 -0.00086 -0.00369 0.00000 -0.00369 2.60584 R15 2.21187 -0.00242 -0.00193 0.00000 -0.00193 2.20994 R16 2.04408 0.00009 -0.00033 0.00000 -0.00033 2.04375 R17 2.04490 -0.00048 -0.00072 0.00000 -0.00072 2.04417 R18 2.95502 -0.00730 -0.02142 0.00000 -0.02142 2.93360 R19 2.05793 0.00209 0.00485 0.00000 0.00485 2.06278 R20 2.06233 0.00074 0.00220 0.00000 0.00220 2.06453 R21 2.96486 -0.00114 -0.00724 0.00000 -0.00724 2.95762 R22 2.86311 0.00114 0.00853 0.00000 0.00853 2.87165 R23 2.87893 0.00207 0.00768 0.00000 0.00768 2.88661 R24 2.83582 0.00090 -0.00071 0.00000 -0.00071 2.83511 R25 2.06764 0.00075 0.00027 0.00000 0.00027 2.06791 R26 2.06339 0.00044 0.00114 0.00000 0.00114 2.06453 R27 2.06560 -0.00034 -0.00187 0.00000 -0.00187 2.06373 R28 2.06561 -0.00000 -0.00004 0.00000 -0.00004 2.06557 R29 2.59907 -0.00034 0.00007 0.00000 0.00007 2.59914 R30 2.04151 0.00013 0.00028 0.00000 0.00028 2.04180 R31 2.76540 -0.00016 0.00047 0.00000 0.00047 2.76587 R32 2.68843 0.00090 0.00128 0.00000 0.00128 2.68971 R33 2.65506 -0.00059 -0.00094 0.00000 -0.00094 2.65412 R34 2.65189 0.00028 0.00132 0.00000 0.00132 2.65320 R35 2.61648 -0.00089 -0.00237 0.00000 -0.00237 2.61411 R36 2.04976 0.00051 0.00113 0.00000 0.00113 2.05089 R37 2.65380 0.00022 0.00106 0.00000 0.00106 2.65486 R38 2.04817 0.00049 0.00151 0.00000 0.00151 2.04967 R39 2.65291 -0.00046 -0.00074 0.00000 -0.00074 2.65216 R40 2.61824 -0.00062 -0.00156 0.00000 -0.00156 2.61668 R41 2.04796 0.00063 0.00209 0.00000 0.00209 2.05005 R42 2.04905 0.00017 0.00040 0.00000 0.00040 2.04944 R43 2.63684 0.00053 0.00095 0.00000 0.00095 2.63779 R44 2.63779 -0.00045 -0.00174 0.00000 -0.00174 2.63605 R45 2.61791 0.00079 0.00262 0.00000 0.00262 2.62053 R46 2.04857 -0.00125 -0.00269 0.00000 -0.00269 2.04589 R47 2.61862 0.00015 0.00214 0.00000 0.00214 2.62075 R48 2.63008 -0.00016 -0.00198 0.00000 -0.00198 2.62809 R49 2.04782 0.00001 0.00025 0.00000 0.00025 2.04806 R50 2.61765 -0.00028 -0.00004 0.00000 -0.00004 2.61762 R51 2.04760 0.00019 0.00066 0.00000 0.00066 2.04826 A1 1.55872 0.00016 0.00144 0.00000 0.00144 1.56016 A2 1.83757 0.00232 0.01748 0.00000 0.01748 1.85505 A3 1.91628 -0.00197 -0.00114 0.00000 -0.00102 1.91526 A4 2.09193 0.00434 0.03155 0.00000 0.03181 2.12373 A5 2.23389 -0.00192 0.00371 0.00000 0.00399 2.23787 A6 1.77310 0.00086 0.00272 0.00000 0.00265 1.77575 A7 1.77623 0.00104 0.00336 0.00000 0.00337 1.77960 A8 1.95263 0.00101 0.00058 0.00000 0.00058 1.95321 A9 2.02652 -0.00089 -0.00452 0.00000 -0.00450 2.02202 A10 2.11430 0.00032 -0.00026 0.00000 -0.00026 2.11404 A11 2.14222 0.00058 0.00488 0.00000 0.00487 2.14709 A12 1.93179 0.00097 0.00033 0.00000 0.00027 1.93206 A13 2.13498 -0.00020 -0.00066 0.00000 -0.00063 2.13435 A14 2.21615 -0.00078 0.00048 0.00000 0.00051 2.21666 A15 1.99894 -0.00558 -0.02968 0.00000 -0.02967 1.96927 A16 1.86052 0.00223 0.01494 0.00000 0.01494 1.87546 A17 1.89389 0.00192 -0.00543 0.00000 -0.00542 1.88848 A18 1.92944 0.00017 0.00417 0.00000 0.00417 1.93361 A19 1.90470 0.00153 0.00032 0.00000 0.00034 1.90504 A20 1.87180 0.00006 0.01806 0.00000 0.01806 1.88985 A21 1.93799 -0.00065 -0.02109 0.00000 -0.02108 1.91691 A22 1.91502 -0.00090 0.01039 0.00000 0.01039 1.92541 A23 1.85628 0.00228 0.00972 0.00000 0.00974 1.86602 A24 1.87866 0.00283 0.02314 0.00000 0.02314 1.90180 A25 1.95086 -0.00385 -0.02283 0.00000 -0.02282 1.92804 A26 1.92545 0.00022 0.00020 0.00000 0.00020 1.92565 A27 1.95257 -0.00080 -0.01290 0.00000 -0.01290 1.93967 A28 1.92656 0.00156 -0.00514 0.00000 -0.00513 1.92143 A29 1.87199 -0.00006 0.00789 0.00000 0.00789 1.87988 A30 1.93270 -0.00128 -0.00592 0.00000 -0.00592 1.92678 A31 1.89991 0.00056 0.00516 0.00000 0.00516 1.90507 A32 1.87734 0.00009 0.01231 0.00000 0.01231 1.88965 A33 1.93948 -0.00127 -0.01316 0.00000 -0.01316 1.92633 A34 1.92770 0.00038 0.00392 0.00000 0.00392 1.93162 A35 1.92186 0.00141 0.00925 0.00000 0.00926 1.93111 A36 1.89387 0.00021 -0.00022 0.00000 -0.00022 1.89365 A37 1.89568 -0.00033 -0.00442 0.00000 -0.00442 1.89126 A38 1.88395 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2.09151 A57 2.09451 0.00047 0.00140 0.00000 0.00140 2.09591 A58 2.09631 0.00027 0.00102 0.00000 0.00102 2.09733 A59 2.09236 -0.00074 -0.00241 0.00000 -0.00241 2.08994 A60 2.08883 0.00063 0.00306 0.00000 0.00306 2.09190 A61 2.09431 -0.00054 -0.00320 0.00000 -0.00320 2.09111 A62 2.10003 -0.00009 0.00014 0.00000 0.00014 2.10018 A63 2.11326 -0.00036 -0.00266 0.00000 -0.00266 2.11060 A64 2.08015 0.00018 0.00024 0.00000 0.00024 2.08038 A65 2.08971 0.00018 0.00248 0.00000 0.00248 2.09219 A66 2.10755 0.00173 -0.00036 0.00000 -0.00035 2.10719 A67 2.13429 -0.00196 0.00005 0.00000 0.00006 2.13435 A68 2.04134 0.00023 0.00010 0.00000 0.00010 2.04145 A69 2.08967 -0.00007 0.00286 0.00000 0.00286 2.09253 A70 2.09337 -0.00003 -0.00358 0.00000 -0.00358 2.08979 A71 2.10009 0.00010 0.00077 0.00000 0.00077 2.10086 A72 2.06410 0.00079 0.00514 0.00000 0.00514 2.06925 A73 2.07528 -0.00030 -0.00011 0.00000 -0.00011 2.07517 A74 2.14380 -0.00049 -0.00503 0.00000 -0.00503 2.13877 A75 2.06070 0.00013 0.00149 0.00000 0.00149 2.06219 A76 2.10520 -0.00040 -0.00443 0.00000 -0.00443 2.10078 A77 2.11727 0.00027 0.00293 0.00000 0.00293 2.12021 A78 2.07705 0.00043 0.00250 0.00000 0.00250 2.07954 A79 2.11687 0.00025 0.00339 0.00000 0.00339 2.12026 A80 2.08926 -0.00068 -0.00589 0.00000 -0.00589 2.08337 A81 2.07040 0.00037 0.00578 0.00000 0.00579 2.07619 A82 2.05897 -0.00015 -0.00412 0.00000 -0.00412 2.05485 A83 2.15374 -0.00022 -0.00187 0.00000 -0.00187 2.15187 A84 3.14334 -0.00015 0.00057 0.00000 0.00057 3.14391 A85 3.17171 -0.00206 -0.03028 0.00000 -0.03028 3.14143 D1 0.00453 -0.00012 -0.00441 0.00000 -0.00441 0.00012 D2 3.11623 -0.00024 0.03101 0.00000 0.03097 -3.13598 D3 0.00232 0.00007 0.00202 0.00000 0.00201 0.00433 D4 -3.13535 0.00018 0.01577 0.00000 0.01578 -3.11958 D5 1.07375 0.00284 0.16387 0.00000 0.16387 1.23761 D6 -1.00089 0.00031 0.14189 0.00000 0.14188 -0.85901 D7 -3.08342 -0.00079 0.13017 0.00000 0.13018 -2.95324 D8 0.03332 0.00000 -0.02217 0.00000 -0.02218 0.01115 D9 2.89457 0.00107 0.14693 0.00000 0.14687 3.04144 D10 -0.04183 0.00023 0.02846 0.00000 0.02847 -0.01335 D11 3.12300 0.00067 0.02044 0.00000 0.02046 -3.13972 D12 -2.87403 -0.00223 -0.16024 0.00000 -0.16031 -3.03434 D13 0.29080 -0.00179 -0.16827 0.00000 -0.16833 0.12247 D14 -1.09520 -0.00204 -0.23794 0.00000 -0.23791 -1.33311 D15 3.04834 -0.00029 -0.23483 0.00000 -0.23480 2.81353 D16 1.03740 -0.00243 -0.26093 0.00000 -0.26090 0.77650 D17 1.70973 -0.00047 -0.03469 0.00000 -0.03471 1.67501 D18 -0.42992 0.00129 -0.03158 0.00000 -0.03161 -0.46153 D19 -2.44085 -0.00085 -0.05768 0.00000 -0.05771 -2.49856 D20 -0.01561 -0.00031 0.00973 0.00000 0.00972 -0.00588 D21 3.10824 0.00016 0.01816 0.00000 0.01817 3.12641 D22 -0.00807 0.00041 0.00637 0.00000 0.00638 -0.00169 D23 -3.13160 -0.00007 -0.00219 0.00000 -0.00218 -3.13378 D24 0.02945 -0.00034 -0.02053 0.00000 -0.02054 0.00891 D25 -3.13671 -0.00079 -0.01205 0.00000 -0.01208 3.13439 D26 -0.01004 0.00013 0.00548 0.00000 0.00548 -0.00456 D27 -3.12024 0.00012 -0.03141 0.00000 -0.03144 3.13151 D28 0.01199 -0.00007 -0.00390 0.00000 -0.00391 0.00808 D29 -3.13759 -0.00010 -0.00240 0.00000 -0.00240 -3.13999 D30 1.32231 0.00023 -0.09337 0.00000 -0.09338 1.22893 D31 -2.86450 0.00053 -0.07885 0.00000 -0.07885 -2.94335 D32 -0.74752 0.00031 -0.07769 0.00000 -0.07769 -0.82521 D33 -2.85902 -0.00065 -0.09163 0.00000 -0.09164 -2.95066 D34 -0.76264 -0.00036 -0.07711 0.00000 -0.07711 -0.83975 D35 1.35433 -0.00058 -0.07595 0.00000 -0.07594 1.27839 D36 -0.80440 0.00044 -0.06680 0.00000 -0.06681 -0.87121 D37 1.29197 0.00074 -0.05228 0.00000 -0.05228 1.23970 D38 -2.87424 0.00052 -0.05112 0.00000 -0.05111 -2.92535 D39 -1.02191 -0.00009 0.02888 0.00000 0.02888 -0.99304 D40 1.13867 -0.00117 0.00863 0.00000 0.00863 1.14729 D41 -3.10412 -0.00027 0.02513 0.00000 0.02512 -3.07900 D42 -3.13276 -0.00050 0.03402 0.00000 0.03403 -3.09873 D43 -0.97218 -0.00158 0.01378 0.00000 0.01378 -0.95840 D44 1.06822 -0.00068 0.03027 0.00000 0.03028 1.09849 D45 1.01765 0.00229 0.04721 0.00000 0.04721 1.06486 D46 -3.10496 0.00120 0.02696 0.00000 0.02696 -3.07800 D47 -1.06456 0.00211 0.04346 0.00000 0.04346 -1.02110 D48 0.04910 0.00054 -0.02245 0.00000 -0.02245 0.02665 D49 -3.09574 0.00090 0.00272 0.00000 0.00271 -3.09303 D50 2.16691 -0.00103 -0.05510 0.00000 -0.05510 2.11182 D51 -0.97792 -0.00068 -0.02994 0.00000 -0.02994 -1.00786 D52 -2.02661 0.00016 -0.04082 0.00000 -0.04082 -2.06743 D53 1.11174 0.00051 -0.01566 0.00000 -0.01566 1.09608 D54 1.10124 0.00004 -0.07635 0.00000 -0.07635 1.02489 D55 -3.07909 -0.00028 -0.08267 0.00000 -0.08267 3.12142 D56 -1.00000 0.00035 -0.06832 0.00000 -0.06832 -1.06832 D57 -1.05588 -0.00046 -0.05647 0.00000 -0.05646 -1.11234 D58 1.04697 -0.00078 -0.06279 0.00000 -0.06279 0.98418 D59 3.12606 -0.00015 -0.04843 0.00000 -0.04843 3.07763 D60 -3.11627 -0.00016 -0.07116 0.00000 -0.07116 3.09576 D61 -1.01342 -0.00048 -0.07748 0.00000 -0.07748 -1.09090 D62 1.06567 0.00015 -0.06312 0.00000 -0.06312 1.00255 D63 2.46356 0.00031 -0.21846 0.00000 -0.21846 2.24511 D64 -0.71151 0.00025 -0.17897 0.00000 -0.17897 -0.89048 D65 -1.64761 -0.00051 -0.24257 0.00000 -0.24257 -1.89018 D66 1.46051 -0.00058 -0.20309 0.00000 -0.20309 1.25742 D67 0.42649 -0.00050 -0.23223 0.00000 -0.23223 0.19426 D68 -2.74859 -0.00057 -0.19274 0.00000 -0.19274 -2.94132 D69 -0.00845 -0.00002 0.00055 0.00000 0.00056 -0.00789 D70 -3.14147 0.00003 -0.00103 0.00000 -0.00103 3.14069 D71 3.12881 -0.00013 -0.01471 0.00000 -0.01470 3.11411 D72 -0.00421 -0.00009 -0.01629 0.00000 -0.01629 -0.02050 D73 2.98948 0.00009 0.02132 0.00000 0.02131 3.01080 D74 -0.15713 0.00017 0.02677 0.00000 0.02677 -0.13036 D75 -0.16113 0.00005 0.02300 0.00000 0.02300 -0.13813 D76 2.97545 0.00013 0.02846 0.00000 0.02846 3.00391 D77 3.13643 0.00002 0.00185 0.00000 0.00185 3.13828 D78 -0.01282 -0.00004 -0.00111 0.00000 -0.00111 -0.01393 D79 -0.00022 -0.00006 -0.00352 0.00000 -0.00352 -0.00375 D80 3.13371 -0.00012 -0.00648 0.00000 -0.00648 3.12723 D81 -3.13402 -0.00011 -0.00587 0.00000 -0.00587 -3.13989 D82 -0.00501 0.00004 0.00084 0.00000 0.00084 -0.00417 D83 0.00269 -0.00003 -0.00055 0.00000 -0.00055 0.00214 D84 3.13170 0.00012 0.00615 0.00000 0.00615 3.13785 D85 -0.00042 0.00005 0.00327 0.00000 0.00327 0.00285 D86 3.13645 0.00005 0.00296 0.00000 0.00296 3.13942 D87 -3.13445 0.00011 0.00620 0.00000 0.00620 -3.12825 D88 0.00242 0.00010 0.00589 0.00000 0.00589 0.00831 D89 3.13520 0.00013 0.00456 0.00000 0.00456 3.13976 D90 -0.00135 0.00006 0.00104 0.00000 0.00104 -0.00031 D91 -0.00168 0.00014 0.00485 0.00000 0.00485 0.00317 D92 -3.13823 0.00006 0.00133 0.00000 0.00133 -3.13690 D93 -3.13278 -0.00022 -0.00856 0.00000 -0.00856 -3.14134 D94 0.01176 -0.00019 -0.00955 0.00000 -0.00955 0.00221 D95 0.00377 -0.00014 -0.00504 0.00000 -0.00504 -0.00127 D96 -3.13488 -0.00011 -0.00602 0.00000 -0.00602 -3.14090 D97 -0.00447 0.00013 0.00480 0.00000 0.00480 0.00033 D98 -3.13341 -0.00002 -0.00193 0.00000 -0.00193 -3.13534 D99 3.13417 0.00010 0.00578 0.00000 0.00578 3.13996 D100 0.00523 -0.00005 -0.00095 0.00000 -0.00095 0.00428 D101 -3.13559 0.00001 0.00993 0.00000 0.00993 -3.12566 D102 -0.00485 0.00016 0.01851 0.00000 0.01851 0.01366 D103 0.00907 -0.00032 -0.01393 0.00000 -0.01393 -0.00486 D104 3.13982 -0.00017 -0.00535 0.00000 -0.00535 3.13446 D105 0.00357 0.00018 0.00534 0.00000 0.00534 0.00892 D106 3.13220 0.00000 -0.00742 0.00000 -0.00742 3.12479 D107 -3.14115 0.00052 0.02961 0.00000 0.02961 -3.11154 D108 -0.01252 0.00035 0.01685 0.00000 0.01685 0.00433 D109 3.13597 0.00020 0.00562 0.00000 0.00562 3.14159 D110 -0.00381 0.00015 0.00499 0.00000 0.00499 0.00118 D111 0.00527 0.00004 -0.00299 0.00000 -0.00299 0.00228 D112 -3.13452 -0.00001 -0.00361 0.00000 -0.00361 -3.13813 D113 -3.13868 -0.00001 0.00159 0.00000 0.00159 -3.13709 D114 0.00104 -0.00008 -0.00063 0.00000 -0.00063 0.00040 D115 0.00109 0.00004 0.00222 0.00000 0.00222 0.00331 D116 3.14081 -0.00003 -0.00000 0.00000 -0.00000 3.14080 D117 -0.00398 -0.00003 0.00011 0.00000 0.00011 -0.00388 D118 3.13633 -0.00009 -0.00336 0.00000 -0.00336 3.13296 D119 3.13950 0.00004 0.00237 0.00000 0.00237 -3.14132 D120 -0.00338 -0.00001 -0.00110 0.00000 -0.00110 -0.00448 D121 3.13880 -0.00034 -0.02256 0.00000 -0.02256 3.11623 D122 0.01009 -0.00017 -0.01002 0.00000 -0.01002 0.00007 D123 -0.00153 -0.00028 -0.01917 0.00000 -0.01917 -0.02071 D124 -3.13024 -0.00011 -0.00663 0.00000 -0.00663 -3.13687 Item Value Threshold Converged? Maximum Force 0.007301 0.000002 NO RMS Force 0.001158 0.000001 NO Maximum Displacement 1.023447 0.000006 NO RMS Displacement 0.174865 0.000004 NO Predicted change in Energy=-2.270925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.872482 8.156120 6.745530 2 9 0 -1.792821 10.940868 2.994523 3 9 0 2.402226 9.335849 -0.052991 4 8 0 1.190205 8.329331 4.478862 5 7 0 1.071682 11.300613 4.955002 6 7 0 2.366273 11.075059 5.300282 7 7 0 2.173118 13.005419 4.109532 8 7 0 -0.465066 7.293010 6.523988 9 7 0 3.537295 3.927426 12.079790 10 6 0 2.974408 12.128825 4.771078 11 6 0 0.982511 12.443073 4.242729 12 6 0 0.034269 10.328654 5.220870 13 6 0 0.059460 9.134312 4.229487 14 6 0 -1.252111 8.298790 4.406255 15 6 0 -1.251695 7.073460 3.494168 16 6 0 -1.409546 7.883798 5.839371 17 6 0 -2.141145 7.425972 8.110644 18 6 0 -0.857055 7.028506 7.819319 19 6 0 2.785794 4.456578 11.356702 20 6 0 0.073911 6.370101 8.736945 21 6 0 -0.228829 6.224325 10.100661 22 6 0 0.653436 5.597627 10.962318 23 6 0 1.873299 5.100279 10.474159 24 6 0 2.188877 5.242378 9.114037 25 6 0 1.296544 5.869959 8.261251 26 6 0 0.178794 9.633404 2.799143 27 6 0 1.252617 9.246217 1.995769 28 6 0 1.354340 9.727189 0.699111 29 6 0 0.421698 10.594171 0.149701 30 6 0 -0.650332 10.992223 0.941174 31 6 0 -0.749253 10.509217 2.235644 32 1 0 4.041384 12.270176 4.877081 33 1 0 0.040091 12.816737 3.865424 34 1 0 1.022198 7.876865 5.325039 35 1 0 -2.095702 8.943409 4.141136 36 1 0 -2.692772 7.315888 9.033146 37 1 0 -1.161104 6.613732 10.496972 38 1 0 0.409987 5.492485 12.014041 39 1 0 3.130256 4.858167 8.735799 40 1 0 1.537561 5.974742 7.209056 41 1 0 2.003052 8.572936 2.390287 42 1 0 0.536300 10.948958 -0.867938 43 1 0 -1.406114 11.674256 0.569090 44 1 0 -0.923251 10.850690 5.174265 45 1 0 0.170800 9.953303 6.237743 46 1 0 -0.389634 6.438310 3.710956 47 1 0 -2.160453 6.485222 3.638299 48 1 0 -1.202381 7.374380 2.444510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.794846 0.000000 3 F 8.685287 5.427877 0.000000 4 O 4.655450 4.233418 4.797892 0.000000 5 N 5.352594 3.489738 5.541718 3.011524 0.000000 6 N 6.168752 4.757372 5.628825 3.097884 1.358697 7 N 7.478119 4.608068 5.553812 4.792527 2.198714 8 N 2.567040 5.246610 7.459973 2.827795 4.569923 9 N 9.349942 12.654666 13.332059 9.091738 10.545413 10 C 7.339411 5.224352 5.603548 4.207721 2.083297 11 C 6.285138 3.393686 5.488501 4.125744 1.349258 12 C 3.936203 2.944432 5.865705 2.425707 1.446243 13 C 3.985425 2.867006 4.885570 1.410236 2.498765 14 C 2.849240 3.043999 5.857862 2.443586 3.835633 15 C 3.790839 3.936916 5.572422 2.917141 5.039935 16 C 1.742259 4.193535 7.166449 2.967860 4.314305 17 C 1.712164 6.216954 9.535973 5.010368 5.940806 18 C 2.546857 6.281790 8.827231 4.128204 5.493200 19 C 8.183252 11.529778 12.415133 8.052876 9.526845 20 C 3.979551 7.573111 9.564502 4.818295 6.293536 21 C 4.688031 8.671162 10.940781 6.168415 7.344239 22 C 6.062944 9.900513 11.763061 7.055886 8.293783 23 C 6.764856 10.173390 11.359609 6.843755 8.339534 24 C 6.302148 9.261488 10.041735 5.657869 7.432894 25 C 4.990463 7.937047 9.075326 4.512902 6.361906 26 C 5.202559 2.373794 3.628617 2.354785 2.867850 27 C 6.384746 3.625471 2.350969 2.647701 3.606985 28 C 7.542775 4.080019 1.347913 4.033294 4.546225 29 C 7.765351 3.621782 2.355196 4.945881 4.900251 30 C 6.831689 2.350353 3.612485 4.795185 4.378498 31 C 5.512190 1.360607 4.067735 3.680411 3.367049 32 H 8.259425 6.272881 5.966801 4.880374 3.124941 33 H 6.204792 2.763498 5.748934 4.672888 2.133071 34 H 4.155035 4.769041 5.740760 0.974150 3.444043 35 H 2.829502 2.322993 6.162472 3.359812 4.031266 36 H 2.443660 7.100378 10.611180 6.070097 6.832306 37 H 4.402396 8.683888 11.463375 6.685027 7.593789 38 H 6.754759 10.765173 12.820052 8.089213 9.165273 39 H 7.132358 9.705575 9.890525 5.825315 7.748372 40 H 4.941836 7.315472 8.048728 3.621976 5.801957 41 H 6.550779 4.514516 2.590557 2.254375 3.858165 42 H 8.796854 4.510374 2.597680 5.989850 5.858065 43 H 7.257818 2.563225 4.512049 5.763307 5.051268 44 H 3.678190 2.348522 6.377911 3.362668 2.056761 45 H 3.570614 3.917852 6.703271 2.601948 2.066944 46 H 4.280660 4.770245 5.509766 2.580994 5.227341 47 H 3.599135 4.516900 6.524549 3.915890 5.947133 48 H 4.679650 3.656634 4.803964 3.282528 5.185484 6 7 8 9 10 6 N 0.000000 7 N 2.276287 0.000000 8 N 4.880351 6.739527 0.000000 9 N 9.920770 12.157135 7.629743 0.000000 10 C 1.326765 1.359458 6.187711 10.999866 0.000000 11 C 2.214651 1.323449 5.815735 11.851695 2.084600 12 C 2.449831 3.602057 3.341045 10.014574 3.476686 13 C 3.199138 4.412188 2.988352 10.041626 4.213947 14 C 4.647543 5.828601 2.473020 10.046411 5.715393 15 C 5.688984 6.877220 3.137960 10.322056 6.711718 16 C 4.973085 6.485277 1.307583 8.891959 6.195204 17 C 6.444438 8.108760 2.311795 7.761354 7.709630 18 C 5.754127 7.659501 1.378949 6.861386 7.070016 19 C 8.981120 11.224060 6.478316 1.169449 10.112833 20 C 6.261167 8.357455 2.457527 5.397805 7.569933 21 C 7.301220 9.361956 3.740386 4.834913 8.574864 22 C 8.061931 10.205170 4.880999 3.514961 9.293810 23 C 7.918966 10.153305 5.087227 2.592781 9.118005 24 C 6.971109 9.236348 4.237554 3.513263 8.179334 25 C 6.083150 8.301803 2.854195 4.834836 7.360022 26 C 3.622033 4.130972 4.445949 11.400355 4.234513 27 C 3.937600 4.409866 5.222089 11.627414 4.356183 28 C 4.900157 4.800850 6.569981 12.958487 4.997338 29 C 5.526401 4.955992 7.232948 14.017113 5.498056 30 C 5.301753 4.697160 6.699724 13.838942 5.394327 31 C 4.406664 4.275831 5.367926 12.593715 4.787192 32 H 2.100810 2.149449 6.913217 11.033340 1.081506 33 H 3.240892 2.155225 6.150992 12.598654 3.147006 34 H 3.469236 5.394825 1.997578 8.218907 4.711386 35 H 5.079052 5.892685 3.325774 10.950478 6.020773 36 H 7.325270 8.960447 3.355454 7.718642 8.570094 37 H 7.703987 9.631723 4.090293 5.638839 8.961282 38 H 8.948002 11.046903 5.843654 3.497683 10.152722 39 H 7.143962 9.417864 4.873080 3.494887 8.282860 40 H 5.508486 7.709825 2.493524 5.649291 6.773551 41 H 3.854947 4.757271 4.981695 10.854543 4.388171 42 H 6.435188 5.628802 8.307181 15.031684 6.255794 43 H 6.080635 5.207459 7.452630 14.729117 6.087060 44 H 3.299574 3.919696 3.832593 10.747759 4.121642 45 H 2.637664 4.225395 2.750167 9.042897 3.839819 46 H 5.623204 7.060700 2.940977 9.579284 6.694967 47 H 6.657329 7.843141 3.442972 10.500734 7.713639 48 H 5.880965 6.773101 4.146371 11.277617 6.742643 11 12 13 14 15 11 C 0.000000 12 C 2.515292 0.000000 13 C 3.435127 1.552393 0.000000 14 C 4.711195 2.537462 1.565107 0.000000 15 C 5.863853 3.902754 2.550869 1.527527 0.000000 16 C 5.390565 2.905936 2.512666 1.500275 2.486270 17 C 7.063236 4.637756 4.777495 3.908285 4.714576 18 C 6.744890 4.293876 4.261609 3.663154 4.343350 19 C 10.846408 8.927520 8.950491 8.909321 9.217854 20 C 7.609502 5.294761 5.287556 4.922708 5.453315 21 C 8.628763 6.381779 6.559102 6.146282 6.738919 22 C 9.597984 7.465267 7.628365 7.342299 7.847347 23 C 9.671652 7.636425 7.652409 7.537780 7.898057 24 C 8.776957 6.757906 6.598515 6.583713 6.839102 25 C 7.710575 5.542311 5.333057 5.220714 5.537780 26 C 3.259470 2.523691 1.519611 2.532092 3.013747 27 C 3.916845 3.613491 2.534885 3.603015 3.638359 28 C 4.480124 4.748752 3.806806 4.751507 4.652531 29 C 4.526128 5.092873 4.348225 5.117485 5.136255 30 C 3.958713 4.384609 3.842999 4.429842 4.715519 31 C 3.281341 3.091614 2.553388 3.138535 3.693340 32 H 3.128738 4.465946 5.109671 6.634355 7.545528 33 H 1.081730 2.833342 3.700428 4.730129 5.898455 34 H 4.692891 2.645397 1.925688 2.488909 3.027893 35 H 4.661906 2.760707 2.165403 1.094288 2.151192 36 H 7.921100 5.571980 5.827228 4.944666 5.728503 37 H 8.814299 6.562531 6.864726 6.320169 7.018463 38 H 10.441827 8.347267 8.601456 8.277459 8.823202 39 H 9.073659 7.201811 6.929794 7.056060 7.182180 40 H 7.137681 5.016903 4.587537 4.586847 4.773628 41 H 4.410330 3.869218 2.734109 3.838667 3.749714 42 H 5.343258 6.140879 5.431764 6.167570 6.102818 43 H 4.448846 5.052168 4.690174 5.112858 5.454105 44 H 2.652428 1.091576 2.191867 2.685178 4.147056 45 H 3.292098 1.092502 2.171689 2.848936 4.224239 46 H 6.182455 4.194557 2.781904 2.165340 1.092503 47 H 6.763102 4.700351 3.506450 2.168841 1.092080 48 H 5.805084 4.238539 2.806376 2.169205 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429716 0.000000 18 C 2.226424 1.375405 0.000000 19 C 7.732248 6.605220 5.691946 0.000000 20 C 3.589966 2.532506 1.463636 4.228358 0.000000 21 C 4.722980 3.010162 2.499179 3.713559 1.404501 22 C 5.977212 4.391421 3.769276 2.450405 2.425871 23 C 6.325054 5.206805 4.268614 1.423335 2.805024 24 C 5.536171 4.952168 3.760884 2.450171 2.426322 25 C 4.152586 3.776449 2.485060 3.714476 1.404016 26 C 3.850575 6.202170 5.749838 10.335753 6.776255 27 C 4.869966 7.226521 6.578958 10.626304 7.423263 28 C 6.120410 8.511453 7.929093 11.975502 8.804334 29 C 6.562920 8.943280 8.554076 12.994456 9.576246 30 C 5.850730 8.145057 7.941200 12.767335 9.091896 31 C 4.507289 6.779335 6.580607 11.503247 7.750922 32 H 7.062503 8.493875 7.754133 10.228114 8.090135 33 H 5.507431 7.200002 7.066950 11.556401 8.080345 34 H 2.485551 4.239061 3.236161 7.154690 3.848466 35 H 2.116031 4.249903 4.327832 9.799238 5.696542 36 H 3.488465 1.080473 2.219419 6.602215 2.938839 37 H 4.834050 2.704584 2.726593 4.579351 2.163865 38 H 6.866996 5.048085 4.643323 2.673884 3.409181 39 H 6.176855 5.896788 4.631301 2.673773 3.409867 40 H 3.769081 4.056083 2.686452 4.589758 2.152446 41 H 4.900705 7.156282 6.327705 9.897155 6.989573 42 H 7.626895 10.009749 9.632228 14.023304 10.650517 43 H 6.491798 8.686957 8.628457 13.639632 9.850806 44 H 3.079171 4.672717 4.648633 9.636609 5.810568 45 H 2.634207 3.903876 3.480274 7.953360 4.369753 46 H 2.767636 4.837408 4.176776 8.512816 5.047780 47 H 2.713778 4.570257 4.413040 9.389063 5.567928 48 H 3.439114 5.743606 5.396985 10.190500 6.498633 21 22 23 24 25 21 C 0.000000 22 C 1.383327 0.000000 23 C 2.412866 1.404891 0.000000 24 C 2.789794 2.428975 1.403464 0.000000 25 C 2.415734 2.789895 2.412886 1.384688 0.000000 26 C 8.068466 9.118673 9.073391 7.949807 6.726626 27 C 8.775864 9.698980 9.458178 8.220526 7.117394 28 C 10.157048 11.085033 10.827242 9.571884 8.489258 29 C 10.887624 11.913515 11.784924 10.588859 9.427660 30 C 10.334733 11.455339 11.487450 10.388335 9.143928 31 C 8.971601 10.111681 10.198407 9.147923 7.875019 32 H 9.059405 9.645269 9.350684 8.412700 7.742708 33 H 9.078017 10.141876 10.323747 9.462354 8.316230 34 H 5.206008 6.091783 5.911619 4.760060 3.567110 35 H 6.811356 8.079638 8.404154 7.535582 6.158634 36 H 2.898639 4.227438 5.275836 5.304383 4.312908 37 H 1.085282 2.131097 3.390968 3.874983 3.404656 38 H 2.145856 1.084640 2.160173 3.411308 3.874520 39 H 3.874621 3.411572 2.158808 1.084840 2.147421 40 H 3.397617 3.874386 3.396808 2.142317 1.084519 41 H 8.363440 9.173529 8.799157 7.505728 6.501803 42 H 11.967362 12.984815 12.831125 11.616191 10.474554 43 H 11.042581 12.214187 12.332158 11.283135 10.008175 44 H 6.793737 7.973843 8.305227 7.527305 6.266151 45 H 5.383969 6.444103 6.663150 5.876948 4.694207 46 H 6.395309 7.374075 7.256177 6.105101 4.885836 47 H 6.749915 7.896014 8.057183 7.102467 5.805261 48 H 7.803017 8.896851 8.894190 7.780017 6.507102 26 27 28 29 30 26 C 0.000000 27 C 1.395858 0.000000 28 C 2.408493 1.386724 0.000000 29 C 2.828714 2.432154 1.386842 0.000000 30 C 2.446607 2.789610 2.382775 1.390728 0.000000 31 C 1.394938 2.379116 2.719854 2.393638 1.385183 32 H 5.117616 5.022301 5.580539 6.185406 6.255935 33 H 3.360030 4.208853 4.614986 4.346495 3.515220 34 H 3.190127 3.607250 4.993318 5.876094 5.632147 35 H 2.729536 3.988174 4.936054 4.999387 4.065278 36 H 7.244278 8.295597 9.573381 9.968082 9.119595 37 H 8.376772 9.220980 10.583910 11.198892 10.523561 38 H 10.105197 10.731556 12.118257 12.914716 12.408859 39 H 8.170550 8.258844 9.562928 10.675163 10.614879 40 H 5.888920 6.161339 7.516236 8.509922 8.321558 41 H 2.149342 1.082638 2.147837 3.406802 3.872121 42 H 3.912286 3.407823 2.148849 1.083788 2.163991 43 H 3.413232 3.872937 3.380545 2.164109 1.083893 44 H 2.887471 4.172718 5.145549 5.207776 4.244240 45 H 3.453457 4.434483 5.668186 6.126819 5.459601 46 H 3.370926 3.677390 4.788463 5.532809 5.336458 47 H 4.010899 4.687221 5.612748 5.976728 5.465163 48 H 2.671442 3.119641 3.888309 4.274440 3.956459 31 32 33 34 35 31 C 0.000000 32 H 5.747031 0.000000 33 H 2.933240 4.163235 0.000000 34 H 4.428507 5.349517 5.243791 0.000000 35 H 2.809906 7.019459 4.431737 3.501492 0.000000 36 H 7.757618 9.336311 8.027031 5.278802 5.190095 37 H 9.142973 9.520736 9.159562 5.754234 6.833559 38 H 11.051176 10.490964 10.962730 7.127610 8.953770 39 H 9.446532 8.405815 9.828963 5.018937 8.069124 40 H 7.108151 7.165174 7.761133 2.726388 5.605864 41 H 3.368721 4.899849 4.902968 3.171649 4.472415 42 H 3.387956 6.858314 5.112684 6.930139 6.003373 43 H 2.136864 6.970591 3.776584 6.552552 4.548908 44 H 2.963506 5.172124 2.550771 3.556845 2.465708 45 H 4.143951 4.711764 3.720784 2.422706 3.248488 46 H 4.344900 7.416497 6.394752 2.582242 3.061249 47 H 4.489038 8.571059 6.706867 3.861480 2.509925 48 H 3.174296 7.575176 5.760381 3.674057 2.477582 36 37 38 39 40 36 H 0.000000 37 H 2.231998 0.000000 38 H 4.673076 2.454999 0.000000 39 H 6.327437 4.959789 4.306866 0.000000 40 H 4.798092 4.301336 4.959020 2.472723 0.000000 41 H 8.231555 8.920129 10.229549 7.438791 5.494345 42 H 11.029849 12.281553 13.990513 11.664395 9.538511 43 H 9.606826 11.145931 13.133904 11.564292 9.232488 44 H 5.524219 6.807320 8.790360 8.063856 5.828451 45 H 4.792732 5.573844 7.302173 6.399928 4.317457 46 H 5.865176 6.831980 8.394951 6.335260 4.020656 47 H 5.484318 6.932287 8.817355 7.524853 5.165869 48 H 6.755354 8.088414 9.885200 8.042598 5.671611 41 42 43 44 45 41 H 0.000000 42 H 4.291023 0.000000 43 H 4.955538 2.522713 0.000000 44 H 4.637019 6.216765 4.703090 0.000000 45 H 4.479450 7.184401 6.130413 1.770095 0.000000 46 H 3.467814 6.493811 6.190290 4.679222 4.365079 47 H 4.821914 6.892285 6.075784 4.790321 4.921325 48 H 3.422613 5.174257 4.695492 4.428793 4.788015 46 47 48 46 H 0.000000 47 H 1.772930 0.000000 48 H 1.772194 1.770208 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2421996 0.0695561 0.0647210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.2636367760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.023481 0.000598 -0.004454 Rot= 1.000000 -0.000115 0.000343 -0.000498 Ang= -0.07 deg. B after Tr= -0.230447 0.090404 -0.072900 Rot= 0.999980 -0.002684 -0.003072 0.004926 Ang= -0.73 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3575 3331. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3159 2672. Error on total polarization charges = 0.01018 SCF Done: E(RM06L) = -1795.28975479 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013620 -0.000016028 -0.000134631 2 9 0.000018968 0.000038839 -0.000178526 3 9 0.000145613 -0.000067805 -0.000128589 4 8 0.000137796 0.000258928 -0.000185474 5 7 0.000052108 -0.000012958 -0.000153081 6 7 0.000113860 -0.000109098 0.000301740 7 7 0.000026906 0.000112954 -0.000101474 8 7 -0.000207129 0.000168977 0.000030005 9 7 -0.000197041 0.000097494 -0.000053764 10 6 -0.000444997 0.000014293 -0.000133625 11 6 0.000151005 -0.000279180 0.000079563 12 6 0.000128159 -0.000358933 -0.000224483 13 6 -0.000371369 0.000161959 -0.000045933 14 6 0.000330655 0.000268208 0.000127778 15 6 -0.000062004 -0.000035809 0.000069121 16 6 -0.000016453 -0.000085420 -0.000015910 17 6 -0.000013247 -0.000073635 -0.000135600 18 6 0.000160493 -0.000116749 0.000150807 19 6 0.000420761 -0.000201228 0.000086779 20 6 0.000090311 -0.000038960 -0.000015225 21 6 0.000083372 -0.000012202 -0.000208561 22 6 0.000173500 -0.000043446 -0.000217198 23 6 -0.000188623 0.000055400 0.000107696 24 6 -0.000096431 0.000005032 0.000162039 25 6 -0.000249108 0.000111966 0.000073237 26 6 0.000150024 -0.000164084 0.000065401 27 6 0.000101158 -0.000039084 0.000102500 28 6 -0.000395840 0.000196473 0.000248596 29 6 0.000273365 -0.000137172 -0.000160693 30 6 -0.000037810 -0.000056474 0.000138308 31 6 -0.000242114 0.000189566 0.000090044 32 1 -0.000014743 0.000008811 0.000003294 33 1 0.000023607 0.000211572 0.000004305 34 1 -0.000057335 -0.000157647 0.000104570 35 1 -0.000027283 0.000107835 0.000010880 36 1 0.000030334 0.000032810 0.000000407 37 1 -0.000047202 0.000038002 0.000015022 38 1 0.000053800 -0.000022551 0.000013992 39 1 -0.000013575 -0.000007636 0.000043748 40 1 0.000002009 0.000009144 -0.000005519 41 1 -0.000009608 0.000011711 0.000013439 42 1 -0.000026582 0.000008913 0.000029891 43 1 -0.000021069 0.000013839 -0.000013841 44 1 -0.000048319 0.000072484 -0.000028047 45 1 0.000147363 -0.000065147 0.000040456 46 1 0.000014459 -0.000001920 -0.000003360 47 1 -0.000059268 -0.000070580 0.000007574 48 1 0.000003900 -0.000021464 0.000022341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444997 RMS 0.000138397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444973 RMS 0.000093406 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 ITU= 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00314 0.00411 0.00697 0.00853 Eigenvalues --- 0.00897 0.01223 0.01321 0.01447 0.01525 Eigenvalues --- 0.01719 0.01809 0.01847 0.01941 0.02026 Eigenvalues --- 0.02051 0.02056 0.02125 0.02133 0.02160 Eigenvalues --- 0.02174 0.02176 0.02201 0.02206 0.02209 Eigenvalues --- 0.02220 0.02230 0.02240 0.02247 0.02256 Eigenvalues --- 0.02260 0.02348 0.02377 0.02445 0.02492 Eigenvalues --- 0.02624 0.03209 0.04268 0.04472 0.05018 Eigenvalues --- 0.05451 0.05605 0.05623 0.05896 0.06072 Eigenvalues --- 0.07173 0.07735 0.08769 0.09657 0.12655 Eigenvalues --- 0.15581 0.15872 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16010 0.16047 0.16112 0.16221 0.17021 Eigenvalues --- 0.17812 0.19288 0.20239 0.22039 0.22363 Eigenvalues --- 0.22923 0.23049 0.23427 0.23634 0.23787 Eigenvalues --- 0.23841 0.24486 0.24565 0.24944 0.24993 Eigenvalues --- 0.25004 0.25053 0.25096 0.25895 0.27158 Eigenvalues --- 0.28663 0.29246 0.29579 0.30074 0.30238 Eigenvalues --- 0.31563 0.33040 0.33812 0.34453 0.34521 Eigenvalues --- 0.34576 0.34716 0.34734 0.34915 0.35297 Eigenvalues --- 0.35398 0.35420 0.35445 0.35495 0.35532 Eigenvalues --- 0.35685 0.35775 0.35895 0.35979 0.36599 Eigenvalues --- 0.39471 0.39854 0.41439 0.42199 0.42297 Eigenvalues --- 0.42959 0.43635 0.44758 0.45196 0.46114 Eigenvalues --- 0.46600 0.46750 0.46929 0.47179 0.47493 Eigenvalues --- 0.47777 0.48122 0.48772 0.50052 0.51355 Eigenvalues --- 0.52250 0.53089 0.53718 0.55322 0.58644 Eigenvalues --- 0.62623 0.64903 1.22605 RFO step: Lambda=-1.58886544D-05 EMin= 1.86017451D-03 Quartic linear search produced a step of 0.08535. Iteration 1 RMS(Cart)= 0.01394849 RMS(Int)= 0.00005250 Iteration 2 RMS(Cart)= 0.00008410 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29239 -0.00013 0.00004 -0.00006 -0.00002 3.29237 R2 3.23552 0.00006 -0.00003 -0.00011 -0.00014 3.23538 R3 2.57117 -0.00010 -0.00001 -0.00057 -0.00058 2.57060 R4 2.54719 0.00021 0.00005 0.00082 0.00087 2.54806 R5 2.66496 -0.00001 0.00003 0.00045 0.00049 2.66545 R6 1.84088 0.00017 0.00001 0.00041 0.00042 1.84130 R7 2.56757 -0.00004 0.00002 0.00013 0.00015 2.56771 R8 2.54973 0.00001 -0.00001 -0.00033 -0.00034 2.54939 R9 2.73300 -0.00010 0.00003 0.00037 0.00041 2.73341 R10 2.50722 0.00001 -0.00000 -0.00005 -0.00005 2.50718 R11 2.56900 -0.00011 0.00000 0.00001 0.00001 2.56901 R12 2.50096 -0.00016 0.00003 0.00019 0.00022 2.50118 R13 2.47097 -0.00007 -0.00001 -0.00016 -0.00017 2.47081 R14 2.60584 -0.00001 0.00001 0.00014 0.00015 2.60599 R15 2.20994 -0.00020 0.00001 -0.00005 -0.00005 2.20989 R16 2.04375 -0.00001 0.00000 -0.00001 -0.00001 2.04374 R17 2.04417 0.00005 0.00000 0.00010 0.00010 2.04427 R18 2.93360 -0.00044 0.00008 -0.00124 -0.00116 2.93244 R19 2.06278 0.00008 -0.00002 0.00020 0.00018 2.06296 R20 2.06453 0.00008 -0.00001 -0.00003 -0.00003 2.06449 R21 2.95762 -0.00022 0.00003 -0.00082 -0.00079 2.95683 R22 2.87165 -0.00020 -0.00003 -0.00056 -0.00059 2.87106 R23 2.88661 0.00005 -0.00003 0.00021 0.00018 2.88679 R24 2.83511 -0.00007 0.00000 0.00004 0.00004 2.83515 R25 2.06791 0.00008 -0.00000 0.00008 0.00008 2.06798 R26 2.06453 0.00001 -0.00000 0.00006 0.00005 2.06458 R27 2.06373 0.00009 0.00001 0.00019 0.00020 2.06393 R28 2.06557 -0.00003 0.00000 -0.00004 -0.00004 2.06553 R29 2.59914 0.00001 -0.00000 -0.00003 -0.00003 2.59911 R30 2.04180 -0.00002 -0.00000 -0.00004 -0.00004 2.04176 R31 2.76587 0.00001 -0.00000 -0.00003 -0.00004 2.76584 R32 2.68971 0.00021 -0.00000 0.00028 0.00027 2.68999 R33 2.65412 -0.00015 0.00000 -0.00015 -0.00015 2.65398 R34 2.65320 -0.00024 -0.00000 -0.00035 -0.00036 2.65285 R35 2.61411 0.00011 0.00001 0.00018 0.00019 2.61430 R36 2.05089 0.00006 -0.00000 0.00007 0.00007 2.05095 R37 2.65486 -0.00022 -0.00000 -0.00033 -0.00034 2.65452 R38 2.04967 0.00000 -0.00001 -0.00002 -0.00003 2.04964 R39 2.65216 -0.00014 0.00000 -0.00016 -0.00016 2.65201 R40 2.61668 0.00012 0.00001 0.00020 0.00020 2.61688 R41 2.05005 -0.00003 -0.00001 -0.00009 -0.00010 2.04995 R42 2.04944 0.00001 -0.00000 -0.00000 -0.00000 2.04944 R43 2.63779 -0.00010 -0.00000 -0.00009 -0.00010 2.63769 R44 2.63605 0.00027 0.00001 0.00054 0.00054 2.63659 R45 2.62053 -0.00010 -0.00001 -0.00025 -0.00026 2.62027 R46 2.04589 -0.00001 0.00001 -0.00003 -0.00002 2.04587 R47 2.62075 -0.00018 -0.00001 -0.00039 -0.00040 2.62035 R48 2.62809 0.00012 0.00001 0.00024 0.00024 2.62834 R49 2.04806 -0.00003 -0.00000 -0.00007 -0.00008 2.04799 R50 2.61762 -0.00003 0.00000 0.00004 0.00004 2.61765 R51 2.04826 0.00003 -0.00000 0.00003 0.00003 2.04829 A1 1.56016 -0.00004 -0.00001 -0.00010 -0.00011 1.56006 A2 1.85505 0.00003 -0.00006 -0.00031 -0.00037 1.85468 A3 1.91526 0.00006 0.00001 0.00031 0.00032 1.91558 A4 2.12373 -0.00003 -0.00009 -0.00122 -0.00131 2.12242 A5 2.23787 -0.00002 0.00001 0.00101 0.00102 2.23889 A6 1.77575 -0.00024 -0.00002 -0.00071 -0.00072 1.77503 A7 1.77960 -0.00017 -0.00001 -0.00071 -0.00073 1.77888 A8 1.95321 0.00013 -0.00000 0.00039 0.00039 1.95360 A9 2.02202 0.00027 0.00002 0.00086 0.00088 2.02290 A10 2.11404 -0.00013 0.00000 -0.00035 -0.00035 2.11368 A11 2.14709 -0.00014 -0.00002 -0.00051 -0.00053 2.14656 A12 1.93206 0.00008 -0.00001 0.00026 0.00026 1.93232 A13 2.13435 0.00014 0.00001 0.00107 0.00107 2.13542 A14 2.21666 -0.00022 0.00000 -0.00136 -0.00136 2.21529 A15 1.96927 -0.00001 0.00011 -0.00039 -0.00028 1.96899 A16 1.87546 -0.00003 -0.00005 0.00058 0.00052 1.87598 A17 1.88848 -0.00002 0.00002 -0.00142 -0.00140 1.88708 A18 1.93361 0.00001 -0.00002 -0.00004 -0.00006 1.93355 A19 1.90504 -0.00000 -0.00000 0.00069 0.00069 1.90573 A20 1.88985 0.00005 -0.00007 0.00058 0.00051 1.89037 A21 1.91691 -0.00004 0.00008 -0.00031 -0.00023 1.91667 A22 1.92541 0.00008 -0.00004 0.00056 0.00052 1.92593 A23 1.86602 -0.00015 -0.00003 -0.00083 -0.00087 1.86515 A24 1.90180 -0.00006 -0.00008 0.00027 0.00018 1.90198 A25 1.92804 0.00007 0.00008 -0.00060 -0.00052 1.92752 A26 1.92565 0.00009 -0.00000 0.00090 0.00090 1.92655 A27 1.93967 0.00006 0.00005 0.00039 0.00044 1.94011 A28 1.92143 0.00018 0.00002 0.00217 0.00219 1.92362 A29 1.87988 -0.00008 -0.00003 -0.00014 -0.00017 1.87971 A30 1.92678 -0.00024 0.00002 -0.00162 -0.00160 1.92518 A31 1.90507 0.00006 -0.00002 -0.00030 -0.00032 1.90475 A32 1.88965 0.00001 -0.00004 -0.00050 -0.00055 1.88910 A33 1.92633 -0.00001 0.00005 0.00011 0.00016 1.92649 A34 1.93162 0.00004 -0.00001 0.00009 0.00007 1.93170 A35 1.93111 0.00002 -0.00003 0.00009 0.00005 1.93116 A36 1.89365 -0.00001 0.00000 -0.00012 -0.00012 1.89353 A37 1.89126 -0.00001 0.00002 0.00000 0.00002 1.89128 A38 1.88869 -0.00001 -0.00002 -0.00018 -0.00020 1.88850 A39 1.98757 0.00000 -0.00000 -0.00011 -0.00012 1.98746 A40 2.14326 -0.00007 -0.00012 -0.00125 -0.00138 2.14188 A41 2.15234 0.00007 0.00012 0.00139 0.00151 2.15385 A42 1.93172 0.00008 0.00001 0.00038 0.00040 1.93212 A43 2.10146 -0.00003 -0.00000 -0.00009 -0.00009 2.10137 A44 2.24984 -0.00005 -0.00001 -0.00025 -0.00026 2.24957 A45 1.99208 -0.00018 -0.00000 -0.00057 -0.00057 1.99151 A46 2.08795 0.00010 0.00001 0.00042 0.00043 2.08838 A47 2.20314 0.00008 -0.00001 0.00014 0.00013 2.20327 A48 2.11569 0.00005 0.00000 0.00007 0.00007 2.11577 A49 2.09638 0.00006 0.00000 0.00025 0.00025 2.09663 A50 2.07111 -0.00011 -0.00000 -0.00032 -0.00032 2.07079 A51 2.11104 0.00005 0.00000 0.00013 0.00013 2.11118 A52 2.09727 -0.00003 0.00000 -0.00003 -0.00003 2.09723 A53 2.07483 -0.00001 -0.00000 -0.00010 -0.00010 2.07473 A54 2.09178 0.00010 -0.00000 0.00022 0.00022 2.09200 A55 2.09989 0.00001 -0.00001 0.00001 0.00001 2.09989 A56 2.09151 -0.00011 0.00001 -0.00024 -0.00023 2.09128 A57 2.09591 0.00015 -0.00001 0.00024 0.00023 2.09614 A58 2.09733 0.00003 -0.00000 0.00016 0.00015 2.09748 A59 2.08994 -0.00018 0.00001 -0.00039 -0.00038 2.08956 A60 2.09190 0.00011 -0.00001 0.00020 0.00019 2.09209 A61 2.09111 -0.00010 0.00001 -0.00014 -0.00013 2.09098 A62 2.10018 -0.00001 -0.00000 -0.00006 -0.00006 2.10012 A63 2.11060 0.00004 0.00001 0.00016 0.00017 2.11076 A64 2.08038 -0.00002 -0.00000 0.00010 0.00010 2.08048 A65 2.09219 -0.00001 -0.00001 -0.00026 -0.00027 2.09192 A66 2.10719 -0.00043 0.00000 -0.00098 -0.00098 2.10622 A67 2.13435 0.00038 0.00000 0.00080 0.00080 2.13515 A68 2.04145 0.00005 -0.00000 0.00015 0.00015 2.04160 A69 2.09253 -0.00002 -0.00001 -0.00017 -0.00018 2.09235 A70 2.08979 -0.00001 0.00001 0.00020 0.00022 2.09001 A71 2.10086 0.00002 -0.00000 -0.00004 -0.00004 2.10082 A72 2.06925 -0.00005 -0.00002 -0.00030 -0.00032 2.06892 A73 2.07517 -0.00007 0.00000 -0.00017 -0.00017 2.07500 A74 2.13877 0.00011 0.00002 0.00047 0.00049 2.13926 A75 2.06219 -0.00005 -0.00001 -0.00033 -0.00033 2.06186 A76 2.10078 0.00005 0.00002 0.00049 0.00050 2.10128 A77 2.12021 -0.00000 -0.00001 -0.00016 -0.00017 2.12004 A78 2.07954 0.00006 -0.00001 0.00030 0.00029 2.07984 A79 2.12026 -0.00003 -0.00001 -0.00030 -0.00031 2.11995 A80 2.08337 -0.00002 0.00002 -0.00001 0.00001 2.08339 A81 2.07619 0.00027 -0.00002 0.00066 0.00064 2.07682 A82 2.05485 -0.00012 0.00002 -0.00022 -0.00020 2.05465 A83 2.15187 -0.00015 0.00001 -0.00043 -0.00043 2.15144 A84 3.14391 -0.00022 -0.00000 -0.00235 -0.00235 3.14156 A85 3.14143 0.00002 0.00011 -0.00175 -0.00164 3.13980 D1 0.00012 -0.00002 0.00002 -0.00095 -0.00093 -0.00081 D2 -3.13598 -0.00006 -0.00012 -0.00623 -0.00634 3.14086 D3 0.00433 0.00002 -0.00001 0.00128 0.00127 0.00560 D4 -3.11958 -0.00002 -0.00006 -0.00087 -0.00092 -3.12050 D5 1.23761 0.00005 -0.00060 0.00029 -0.00031 1.23730 D6 -0.85901 0.00009 -0.00052 -0.00020 -0.00071 -0.85972 D7 -2.95324 0.00003 -0.00047 -0.00110 -0.00157 -2.95481 D8 0.01115 -0.00005 0.00008 -0.00065 -0.00056 0.01058 D9 3.04144 -0.00002 -0.00054 0.00030 -0.00024 3.04119 D10 -0.01335 0.00004 -0.00010 0.00068 0.00058 -0.01278 D11 -3.13972 0.00008 -0.00007 0.00297 0.00290 -3.13682 D12 -3.03434 0.00001 0.00058 -0.00015 0.00042 -3.03392 D13 0.12247 0.00005 0.00061 0.00214 0.00275 0.12522 D14 -1.33311 -0.00005 0.00087 -0.01226 -0.01139 -1.34450 D15 2.81353 -0.00004 0.00086 -0.01236 -0.01150 2.80203 D16 0.77650 -0.00007 0.00095 -0.01261 -0.01166 0.76484 D17 1.67501 -0.00001 0.00012 -0.01122 -0.01110 1.66391 D18 -0.46153 0.00001 0.00011 -0.01132 -0.01121 -0.47274 D19 -2.49856 -0.00003 0.00021 -0.01157 -0.01137 -2.50993 D20 -0.00588 0.00003 -0.00004 0.00043 0.00039 -0.00549 D21 3.12641 0.00000 -0.00007 -0.00009 -0.00015 3.12625 D22 -0.00169 -0.00001 -0.00002 -0.00004 -0.00006 -0.00175 D23 -3.13378 0.00002 0.00001 0.00048 0.00049 -3.13329 D24 0.00891 -0.00002 0.00007 -0.00039 -0.00031 0.00860 D25 3.13439 -0.00006 0.00004 -0.00279 -0.00274 3.13165 D26 -0.00456 0.00001 -0.00002 0.00033 0.00031 -0.00425 D27 3.13151 0.00006 0.00011 0.00563 0.00575 3.13726 D28 0.00808 0.00000 0.00001 0.00069 0.00070 0.00879 D29 -3.13999 0.00000 0.00001 -0.00018 -0.00017 -3.14016 D30 1.22893 -0.00005 0.00034 -0.00747 -0.00713 1.22181 D31 -2.94335 -0.00001 0.00029 -0.00680 -0.00651 -2.94986 D32 -0.82521 0.00011 0.00028 -0.00589 -0.00561 -0.83082 D33 -2.95066 -0.00008 0.00033 -0.00702 -0.00669 -2.95735 D34 -0.83975 -0.00004 0.00028 -0.00636 -0.00608 -0.84583 D35 1.27839 0.00008 0.00028 -0.00545 -0.00517 1.27322 D36 -0.87121 -0.00002 0.00024 -0.00590 -0.00565 -0.87686 D37 1.23970 0.00003 0.00019 -0.00523 -0.00504 1.23465 D38 -2.92535 0.00014 0.00019 -0.00432 -0.00414 -2.92949 D39 -0.99304 0.00009 -0.00011 -0.00325 -0.00336 -0.99639 D40 1.14729 -0.00005 -0.00003 -0.00354 -0.00357 1.14372 D41 -3.07900 0.00002 -0.00009 -0.00302 -0.00311 -3.08211 D42 -3.09873 0.00012 -0.00012 -0.00338 -0.00351 -3.10223 D43 -0.95840 -0.00002 -0.00005 -0.00367 -0.00372 -0.96212 D44 1.09849 0.00005 -0.00011 -0.00315 -0.00326 1.09523 D45 1.06486 0.00001 -0.00017 -0.00338 -0.00355 1.06131 D46 -3.07800 -0.00012 -0.00010 -0.00366 -0.00376 -3.08176 D47 -1.02110 -0.00005 -0.00016 -0.00315 -0.00331 -1.02441 D48 0.02665 0.00002 0.00008 -0.00297 -0.00289 0.02375 D49 -3.09303 0.00003 -0.00001 -0.00174 -0.00175 -3.09478 D50 2.11182 -0.00008 0.00020 -0.00419 -0.00399 2.10783 D51 -1.00786 -0.00007 0.00011 -0.00295 -0.00284 -1.01070 D52 -2.06743 -0.00005 0.00015 -0.00366 -0.00351 -2.07094 D53 1.09608 -0.00004 0.00006 -0.00242 -0.00237 1.09372 D54 1.02489 0.00003 0.00028 0.00115 0.00143 1.02632 D55 3.12142 0.00003 0.00030 0.00113 0.00143 3.12285 D56 -1.06832 0.00005 0.00025 0.00102 0.00127 -1.06705 D57 -1.11234 -0.00007 0.00021 -0.00075 -0.00055 -1.11289 D58 0.98418 -0.00008 0.00023 -0.00077 -0.00054 0.98364 D59 3.07763 -0.00006 0.00018 -0.00088 -0.00071 3.07692 D60 3.09576 0.00002 0.00026 0.00102 0.00128 3.09704 D61 -1.09090 0.00001 0.00028 0.00100 0.00128 -1.08961 D62 1.00255 0.00003 0.00023 0.00089 0.00112 1.00367 D63 2.24511 0.00007 0.00080 0.01744 0.01824 2.26335 D64 -0.89048 0.00002 0.00065 0.01167 0.01233 -0.87815 D65 -1.89018 0.00011 0.00088 0.01832 0.01920 -1.87098 D66 1.25742 0.00006 0.00074 0.01254 0.01328 1.27071 D67 0.19426 0.00006 0.00085 0.01669 0.01753 0.21179 D68 -2.94132 0.00001 0.00070 0.01091 0.01162 -2.92971 D69 -0.00789 -0.00001 -0.00000 -0.00139 -0.00140 -0.00928 D70 3.14069 -0.00001 0.00000 -0.00046 -0.00046 3.14023 D71 3.11411 0.00002 0.00005 0.00099 0.00104 3.11515 D72 -0.02050 0.00002 0.00006 0.00192 0.00198 -0.01852 D73 3.01080 -0.00000 -0.00008 -0.00068 -0.00075 3.01004 D74 -0.13036 -0.00000 -0.00010 -0.00098 -0.00108 -0.13143 D75 -0.13813 -0.00001 -0.00008 -0.00166 -0.00174 -0.13987 D76 3.00391 -0.00001 -0.00010 -0.00196 -0.00207 3.00184 D77 3.13828 -0.00000 -0.00001 -0.00031 -0.00031 3.13797 D78 -0.01393 -0.00001 0.00000 -0.00041 -0.00040 -0.01433 D79 -0.00375 -0.00000 0.00001 -0.00001 0.00000 -0.00374 D80 3.12723 -0.00001 0.00002 -0.00011 -0.00008 3.12714 D81 -3.13989 0.00001 0.00002 0.00050 0.00052 -3.13937 D82 -0.00417 0.00001 -0.00000 0.00032 0.00032 -0.00386 D83 0.00214 0.00000 0.00000 0.00020 0.00020 0.00234 D84 3.13785 0.00000 -0.00002 0.00002 0.00000 3.13785 D85 0.00285 -0.00000 -0.00001 -0.00017 -0.00018 0.00267 D86 3.13942 -0.00001 -0.00001 -0.00021 -0.00022 3.13919 D87 -3.12825 0.00000 -0.00002 -0.00007 -0.00009 -3.12835 D88 0.00831 0.00000 -0.00002 -0.00012 -0.00014 0.00817 D89 3.13976 -0.00000 -0.00002 -0.00003 -0.00005 3.13971 D90 -0.00031 0.00000 -0.00000 0.00016 0.00015 -0.00016 D91 0.00317 0.00000 -0.00002 0.00002 -0.00000 0.00317 D92 -3.13690 0.00001 -0.00000 0.00020 0.00020 -3.13670 D93 -3.14134 0.00001 0.00003 0.00022 0.00025 -3.14109 D94 0.00221 0.00000 0.00003 0.00026 0.00029 0.00251 D95 -0.00127 0.00000 0.00002 0.00003 0.00005 -0.00122 D96 -3.14090 -0.00000 0.00002 0.00007 0.00010 -3.14081 D97 0.00033 -0.00001 -0.00002 -0.00021 -0.00023 0.00010 D98 -3.13534 -0.00000 0.00001 -0.00004 -0.00003 -3.13537 D99 3.13996 -0.00000 -0.00002 -0.00025 -0.00027 3.13968 D100 0.00428 -0.00000 0.00000 -0.00008 -0.00007 0.00421 D101 -3.12566 -0.00001 -0.00004 0.00090 0.00086 -3.12480 D102 0.01366 -0.00000 -0.00007 0.00106 0.00099 0.01465 D103 -0.00486 -0.00001 0.00005 -0.00027 -0.00021 -0.00507 D104 3.13446 -0.00001 0.00002 -0.00010 -0.00008 3.13438 D105 0.00892 -0.00002 -0.00002 -0.00101 -0.00103 0.00789 D106 3.12479 0.00000 0.00003 -0.00081 -0.00078 3.12400 D107 -3.11154 0.00000 -0.00011 0.00020 0.00009 -3.11145 D108 0.00433 0.00002 -0.00006 0.00040 0.00034 0.00467 D109 3.14159 0.00001 -0.00002 0.00038 0.00036 -3.14124 D110 0.00118 -0.00000 -0.00002 0.00006 0.00005 0.00123 D111 0.00228 0.00001 0.00001 0.00022 0.00023 0.00250 D112 -3.13813 -0.00000 0.00001 -0.00010 -0.00009 -3.13821 D113 -3.13709 -0.00001 -0.00001 -0.00029 -0.00030 -3.13739 D114 0.00040 -0.00001 0.00000 -0.00032 -0.00031 0.00009 D115 0.00331 0.00001 -0.00001 0.00003 0.00002 0.00333 D116 3.14080 0.00001 -0.00000 0.00000 0.00000 3.14081 D117 -0.00388 0.00000 -0.00000 0.00009 0.00009 -0.00378 D118 3.13296 0.00000 0.00001 -0.00004 -0.00003 3.13293 D119 -3.14132 0.00000 -0.00001 0.00012 0.00011 -3.14121 D120 -0.00448 0.00000 0.00000 -0.00002 -0.00001 -0.00449 D121 3.11623 0.00001 0.00008 -0.00011 -0.00002 3.11621 D122 0.00007 -0.00001 0.00004 -0.00032 -0.00028 -0.00021 D123 -0.02071 0.00001 0.00007 0.00003 0.00010 -0.02061 D124 -3.13687 -0.00002 0.00002 -0.00018 -0.00016 -3.13703 Item Value Threshold Converged? Maximum Force 0.000445 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.064314 0.000006 NO RMS Displacement 0.013938 0.000004 NO Predicted change in Energy=-7.971550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.882692 8.134403 6.741315 2 9 0 -1.798741 10.942607 2.991302 3 9 0 2.399380 9.337123 -0.051978 4 8 0 1.185688 8.330134 4.475833 5 7 0 1.079081 11.296610 4.954979 6 7 0 2.368699 11.067149 5.316233 7 7 0 2.198241 12.988398 4.106274 8 7 0 -0.464633 7.300341 6.526552 9 7 0 3.546835 3.947113 12.085344 10 6 0 2.987437 12.113096 4.783884 11 6 0 1.003349 12.433245 4.232251 12 6 0 0.034691 10.331293 5.218902 13 6 0 0.055262 9.136698 4.228683 14 6 0 -1.257132 8.303958 4.408729 15 6 0 -1.263763 7.080515 3.493976 16 6 0 -1.412410 7.884191 5.840711 17 6 0 -2.149950 7.403334 8.105090 18 6 0 -0.859565 7.023280 7.818446 19 6 0 2.794223 4.470488 11.359253 20 6 0 0.074249 6.370040 8.736837 21 6 0 -0.233167 6.213323 10.098211 22 6 0 0.651730 5.591193 10.960643 23 6 0 1.878951 5.109389 10.475863 24 6 0 2.199174 5.262537 9.118114 25 6 0 1.304280 5.885607 8.264530 26 6 0 0.173643 9.635159 2.798372 27 6 0 1.248216 9.248170 1.995994 28 6 0 1.350543 9.728849 0.699424 29 6 0 0.418373 10.595188 0.148736 30 6 0 -0.654489 10.993137 0.939361 31 6 0 -0.754480 10.510798 2.234017 32 1 0 4.053928 12.250024 4.900033 33 1 0 0.067068 12.810706 3.843463 34 1 0 1.018988 7.878888 5.323176 35 1 0 -2.100213 8.951188 4.148220 36 1 0 -2.704566 7.281854 9.024339 37 1 0 -1.171376 6.590594 10.492350 38 1 0 0.404556 5.477751 12.010618 39 1 0 3.146214 4.890308 8.742182 40 1 0 1.549404 5.998711 7.214148 41 1 0 1.998658 8.575242 2.391068 42 1 0 0.533450 10.949793 -0.868871 43 1 0 -1.410080 11.674823 0.566210 44 1 0 -0.919733 10.858920 5.169616 45 1 0 0.167563 9.956579 6.236475 46 1 0 -0.403251 6.441818 3.706603 47 1 0 -2.174149 6.494985 3.639637 48 1 0 -1.216842 7.383457 2.444811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808696 0.000000 3 F 8.688824 5.428016 0.000000 4 O 4.660734 4.235052 4.794596 0.000000 5 N 5.374588 3.501886 5.536461 3.006813 0.000000 6 N 6.181340 4.773717 5.640180 3.097909 1.358775 7 N 7.504705 4.626477 5.537449 4.781345 2.198856 8 N 2.566865 5.248232 7.458425 2.826567 4.563229 9 N 9.350447 12.657556 13.329796 9.093435 10.533139 10 C 7.356627 5.243176 5.606907 4.201428 2.082726 11 C 6.314805 3.407883 5.467129 4.114377 1.349078 12 C 3.956664 2.949133 5.861937 2.425198 1.446459 13 C 3.993681 2.868754 4.884580 1.410493 2.498186 14 C 2.848184 3.043831 5.859643 2.443881 3.835654 15 C 3.778469 3.931239 5.575364 2.919829 5.039733 16 C 1.742246 4.197892 7.166906 2.968480 4.317019 17 C 1.712091 6.229016 9.538014 5.015670 5.958812 18 C 2.547125 6.288441 8.827127 4.130858 5.497193 19 C 8.183947 11.532834 12.411940 8.053926 9.515901 20 C 3.979772 7.578103 9.563111 4.820106 6.291520 21 C 4.688207 8.679016 10.941425 6.172939 7.349465 22 C 6.063232 9.907211 11.762827 7.059721 8.294721 23 C 6.765413 10.176960 11.356937 6.845011 8.330766 24 C 6.302551 9.261984 10.036579 5.655800 7.415951 25 C 4.990792 7.937816 9.070640 4.510432 6.346872 26 C 5.209631 2.374225 3.628667 2.353975 2.869006 27 C 6.389284 3.625700 2.351018 2.645052 3.602819 28 C 7.547648 4.079694 1.348375 4.030490 4.543272 29 C 7.772683 3.621668 2.355293 4.943987 4.901888 30 C 6.841047 2.349963 3.612652 4.794212 4.384353 31 C 5.521981 1.360302 4.068184 3.680392 3.373882 32 H 8.273171 6.293356 5.978708 4.875683 3.124376 33 H 6.242311 2.774386 5.716635 4.661194 2.133571 34 H 4.159269 4.771123 5.737963 0.974373 3.438023 35 H 2.829056 2.322734 6.167410 3.360087 4.032341 36 H 2.443516 7.114715 10.613856 6.076338 6.855213 37 H 4.402523 8.694787 11.466324 6.691803 7.607471 38 H 6.754950 10.773451 12.821088 8.094396 9.170395 39 H 7.132694 9.703377 9.882772 5.820464 7.723771 40 H 4.942492 7.313318 8.041396 3.614719 5.778648 41 H 6.553363 4.514968 2.590274 2.251053 3.850338 42 H 8.804055 4.510000 2.598021 5.987811 5.859627 43 H 7.268774 2.562863 4.512093 5.762821 5.059670 44 H 3.707619 2.350470 6.371610 3.362869 2.057401 45 H 3.588767 3.920428 6.701446 2.604182 2.066103 46 H 4.268718 4.766146 5.510396 2.584991 5.227309 47 H 3.579125 4.510279 6.528624 3.918609 5.947204 48 H 4.668932 3.647576 4.809140 3.285330 5.185072 6 7 8 9 10 6 N 0.000000 7 N 2.276896 0.000000 8 N 4.866362 6.730723 0.000000 9 N 9.894634 12.133800 7.631264 0.000000 10 C 1.326740 1.359463 6.173839 10.968479 0.000000 11 C 2.214817 1.323568 5.810808 11.838701 2.084082 12 C 2.449193 3.602651 3.338554 10.012039 3.476028 13 C 3.203342 4.409415 2.987089 10.042410 4.214837 14 C 4.648164 5.828812 2.473960 10.049409 5.715473 15 C 5.692860 6.874843 3.143796 10.333038 6.712931 16 C 4.970220 6.488297 1.307494 8.893264 6.193479 17 C 6.451314 8.129590 2.311425 7.761523 7.720429 18 C 5.747663 7.662442 1.379030 6.861894 7.064999 19 C 8.956288 11.203379 6.479445 1.169425 10.083763 20 C 6.247228 8.352013 2.457888 5.398326 7.556136 21 C 7.293603 9.365719 3.740580 4.834544 8.568646 22 C 8.049436 10.202583 4.881456 3.514198 9.281330 23 C 7.896616 10.136686 5.088194 2.592904 9.092815 24 C 6.940933 9.209097 4.238479 3.514397 8.144757 25 C 6.055891 8.278882 2.855012 4.835849 7.330043 26 C 3.634349 4.129627 4.445008 11.400884 4.242625 27 C 3.948183 4.398311 5.220521 11.626686 4.359475 28 C 4.913514 4.790604 6.568709 12.957290 5.004685 29 C 5.543424 4.955552 7.232721 14.016662 5.512598 30 C 5.319977 4.706217 6.699962 13.839455 5.412790 31 C 4.423102 4.285138 5.368137 12.594916 4.803241 32 H 2.100574 2.149145 6.896544 10.992005 1.081500 33 H 3.241380 2.154655 6.151893 12.593675 3.146364 34 H 3.462192 5.383175 1.995986 8.220449 4.700441 35 H 5.080622 5.897247 3.325189 10.951158 6.023779 36 H 7.335975 8.988299 3.355084 7.718178 8.586109 37 H 7.704794 9.647185 4.090328 5.638008 8.965509 38 H 8.939464 11.050148 5.843997 3.496047 10.145185 39 H 7.105984 9.379198 4.873960 3.496691 8.237839 40 H 5.473791 7.676952 2.494669 5.650428 6.734971 41 H 3.860456 4.738957 4.979498 10.853360 4.384024 42 H 6.452707 5.628455 8.307042 15.030958 6.271281 43 H 6.100095 5.222788 7.453565 14.730206 6.108929 44 H 3.298278 3.922644 3.835606 10.749447 4.121617 45 H 2.631579 4.225321 2.745800 9.041152 3.835659 46 H 5.627460 7.055863 2.948380 9.593229 6.694826 47 H 6.659814 7.842191 3.450409 10.514337 7.714561 48 H 5.888187 6.770422 4.151305 11.288975 6.746607 11 12 13 14 15 11 C 0.000000 12 C 2.515945 0.000000 13 C 3.430176 1.551778 0.000000 14 C 4.710831 2.536784 1.564688 0.000000 15 C 5.859742 3.902424 2.550982 1.527623 0.000000 16 C 5.396011 2.910165 2.514253 1.500296 2.484987 17 C 7.088172 4.655715 4.784772 3.907856 4.706582 18 C 6.752700 4.301194 4.264954 3.663927 4.343696 19 C 10.835446 8.925691 8.951003 8.911720 9.227247 20 C 7.610320 5.298014 5.289443 4.923935 5.457348 21 C 8.638628 6.390390 6.563587 6.147314 6.740184 22 C 9.602529 7.471068 7.631884 7.343733 7.851007 23 C 9.663759 7.635785 7.653256 7.539921 7.906247 24 C 8.759035 6.751379 6.596363 6.585939 6.850394 25 C 7.695544 5.536409 5.330825 5.222686 5.548048 26 C 3.251724 2.522475 1.519298 2.532284 3.012675 27 C 3.899424 3.610115 2.533863 3.604107 3.640428 28 C 4.462642 4.745534 3.805794 4.752812 4.653793 29 C 4.516165 5.091507 4.347990 5.119042 5.135479 30 C 3.957962 4.384915 3.843144 4.430731 4.712312 31 C 3.283094 3.092661 2.553923 3.138816 3.689676 32 H 3.128184 4.465139 5.112029 6.634769 7.548421 33 H 1.081783 2.835555 3.694167 4.731152 5.893076 34 H 4.683218 2.644618 1.925817 2.489502 3.032215 35 H 4.665177 2.758417 2.164938 1.094330 2.151070 36 H 7.952960 5.593207 5.835702 4.944049 5.718512 37 H 8.834865 6.576981 6.871740 6.320872 7.016110 38 H 10.451815 8.355900 8.606301 8.278730 8.825267 39 H 9.045841 7.190228 6.925134 7.058418 7.196427 40 H 7.112883 5.004660 4.581749 4.589246 4.787890 41 H 4.389167 3.864910 2.732920 3.839885 3.754198 42 H 5.333187 6.139404 5.431485 6.169253 6.102108 43 H 4.454178 5.053710 4.690737 5.113812 5.449852 44 H 2.656200 1.091671 2.191351 2.687120 4.147586 45 H 3.293832 1.092484 2.171646 2.846325 4.223949 46 H 6.176733 4.196053 2.783016 2.165562 1.092531 47 H 6.760963 4.700033 3.506550 2.169057 1.092183 48 H 5.798668 4.236939 2.806118 2.169313 1.093034 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226710 1.375390 0.000000 19 C 7.733268 6.605755 5.692472 0.000000 20 C 3.590314 2.532560 1.463617 4.228903 0.000000 21 C 4.723211 3.010434 2.499147 3.713865 1.404423 22 C 5.977643 4.391747 3.769388 2.450540 2.425984 23 C 6.325917 5.207186 4.268995 1.423480 2.805424 24 C 5.536964 4.952181 3.761015 2.450333 2.426363 25 C 4.153269 3.776324 2.485059 3.714809 1.403826 26 C 3.851919 6.208171 5.752440 10.335858 6.777629 27 C 4.870443 7.229938 6.579803 10.624829 7.422991 28 C 6.121234 8.515008 7.930016 11.973577 8.804007 29 C 6.565048 8.949178 8.556641 12.993549 9.577358 30 C 5.853480 8.152960 7.945038 12.767644 9.094214 31 C 4.510008 6.787721 6.584805 11.504285 7.753666 32 H 7.058769 8.500052 7.744572 10.189679 8.070509 33 H 5.518007 7.233001 7.081909 11.553515 8.088717 34 H 2.485874 4.243508 3.238425 7.155618 3.849966 35 H 2.115675 4.249135 4.327423 9.799550 5.696141 36 H 3.488261 1.080452 2.219250 6.602446 2.938687 37 H 4.834174 2.705025 2.726574 4.579558 2.163805 38 H 6.867319 5.048417 4.643379 2.673829 3.409241 39 H 6.177614 5.896654 4.631320 2.673800 3.409780 40 H 3.770107 4.056101 2.686643 4.589873 2.152336 41 H 4.900304 7.157818 6.327278 9.894962 6.988208 42 H 7.629075 10.015487 9.634701 14.022108 10.651508 43 H 6.495326 8.696421 8.633356 13.640689 9.854091 44 H 3.089031 4.698033 4.661765 9.639354 5.819202 45 H 2.635856 3.921945 3.487386 7.952320 4.373074 46 H 2.766453 4.829302 4.177747 8.524849 5.053357 47 H 2.711986 4.556968 4.412445 9.400840 5.572465 48 H 3.438186 5.736711 5.397530 10.200064 6.502579 21 22 23 24 25 21 C 0.000000 22 C 1.383429 0.000000 23 C 2.412952 1.404713 0.000000 24 C 2.789421 2.428479 1.403382 0.000000 25 C 2.415270 2.789539 2.413039 1.384795 0.000000 26 C 8.072305 9.121671 9.073838 7.947435 6.724311 27 C 8.777853 9.700216 9.457035 8.216701 7.113684 28 C 10.158950 11.086079 10.825775 9.567782 8.485486 29 C 10.891157 11.916029 11.784602 10.585752 9.425025 30 C 10.339665 11.459201 11.488328 10.386297 9.142305 31 C 8.976948 10.116023 10.199912 9.146534 7.873878 32 H 9.046656 9.625277 9.317139 8.370023 7.706244 33 H 9.096014 10.154676 10.323853 9.452125 8.308641 34 H 5.209891 6.095035 5.912685 4.758117 3.564564 35 H 6.810592 8.079100 8.404299 7.535961 6.158926 36 H 2.898754 4.227568 5.275904 5.304065 4.312502 37 H 1.085318 2.131154 3.390979 3.874644 3.404272 38 H 2.145939 1.084625 2.159862 3.410799 3.874148 39 H 3.874196 3.411049 2.158611 1.084787 2.147438 40 H 3.397269 3.874030 3.396804 2.142251 1.084518 41 H 8.364195 9.173678 8.797180 7.501157 6.497218 42 H 11.970745 12.987146 12.830576 11.612897 10.471827 43 H 11.048627 12.219077 12.333851 11.281807 10.007342 44 H 6.807642 7.984637 8.309392 7.525803 6.265666 45 H 5.393103 6.450486 6.663071 5.870716 4.688064 46 H 6.397953 7.379542 7.266822 6.119458 4.898952 47 H 6.749810 7.899339 8.067310 7.117485 5.818973 48 H 7.804574 8.900739 8.902422 7.791048 6.516804 26 27 28 29 30 26 C 0.000000 27 C 1.395807 0.000000 28 C 2.408206 1.386585 0.000000 29 C 2.828802 2.432172 1.386629 0.000000 30 C 2.446596 2.789565 2.382467 1.390857 0.000000 31 C 1.395225 2.379427 2.719842 2.393973 1.385202 32 H 5.129436 5.031559 5.595510 6.207300 6.279800 33 H 3.344798 4.183289 4.585862 4.322377 3.501144 34 H 3.189629 3.605221 4.991130 5.874850 5.631777 35 H 2.731360 3.991522 4.940310 5.004186 4.068961 36 H 7.251538 8.299911 9.577887 9.975333 9.129256 37 H 8.383063 9.225248 10.588207 11.205107 10.531342 38 H 10.109542 10.734081 12.120637 12.918692 12.414258 39 H 8.165700 8.252539 9.556248 10.669306 10.610084 40 H 5.883498 6.154578 7.509668 8.504521 8.317114 41 H 2.149418 1.082626 2.147679 3.406690 3.872062 42 H 3.912339 3.407912 2.148928 1.083748 2.163973 43 H 3.413349 3.872914 3.380177 2.164055 1.083907 44 H 2.883723 4.167300 5.139438 5.202818 4.240687 45 H 3.453101 4.432982 5.666590 6.126279 5.459821 46 H 3.369735 3.678197 4.787848 5.530277 5.332471 47 H 4.010056 4.689794 5.614818 5.976556 5.462072 48 H 2.669946 3.123315 3.890849 4.273301 3.951254 31 32 33 34 35 31 C 0.000000 32 H 5.766571 0.000000 33 H 2.924865 4.162421 0.000000 34 H 4.428887 5.338233 5.236270 0.000000 35 H 2.812036 7.022890 4.436875 3.501395 0.000000 36 H 7.767714 9.347184 8.067939 5.283930 5.189264 37 H 9.151058 9.518768 9.188647 5.760013 6.832505 38 H 11.056982 10.475782 10.981282 7.131960 8.952985 39 H 9.442538 8.351734 9.808735 5.014608 8.069710 40 H 7.104119 7.120862 7.743520 2.718856 5.606847 41 H 3.369096 4.901333 4.876438 3.168899 4.475451 42 H 3.388126 6.882196 5.087887 6.928756 6.008477 43 H 2.136901 6.997732 3.769958 6.552726 4.552501 44 H 2.960783 5.171571 2.557719 3.558484 2.465000 45 H 4.144514 4.706357 3.725942 2.424013 3.242596 46 H 4.341482 7.417950 6.387696 2.588677 3.061314 47 H 4.485307 8.573098 6.704695 3.865957 2.509394 48 H 3.168354 7.582387 5.749755 3.678230 2.477847 36 37 38 39 40 36 H 0.000000 37 H 2.232391 0.000000 38 H 4.673253 2.455020 0.000000 39 H 6.326984 4.959399 4.306326 0.000000 40 H 4.797865 4.301113 4.958649 2.472498 0.000000 41 H 8.233678 8.922932 10.230902 7.431841 5.486569 42 H 11.036944 12.287652 13.994323 11.658311 9.533130 43 H 9.618410 11.155026 13.140437 11.560102 9.228861 44 H 5.553370 6.827403 8.803978 8.057262 5.822231 45 H 4.814091 5.588835 7.311415 6.388898 4.304654 46 H 5.854916 6.830704 8.398729 6.353184 4.038822 47 H 5.467680 6.926354 8.818039 7.544350 5.185390 48 H 6.746395 8.086630 9.887634 8.056608 5.684735 41 42 43 44 45 41 H 0.000000 42 H 4.290983 0.000000 43 H 4.955502 2.522386 0.000000 44 H 4.631686 6.211547 4.700796 0.000000 45 H 4.477517 7.183752 6.131332 1.770486 0.000000 46 H 3.471497 6.491087 6.185476 4.681661 4.368024 47 H 4.826874 6.892245 6.071283 4.791484 4.920348 48 H 3.429676 5.173273 4.688529 4.426248 4.786883 46 47 48 46 H 0.000000 47 H 1.772961 0.000000 48 H 1.772211 1.770150 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418245 0.0696518 0.0646553 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8278529605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.010562 -0.004714 0.003806 Rot= 1.000000 0.000115 0.000068 -0.000279 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2952 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1276 226. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976322 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031227 -0.000077681 -0.000102822 2 9 -0.000021875 0.000049346 -0.000005132 3 9 -0.000071218 0.000033052 0.000030804 4 8 -0.000018937 0.000079920 0.000074412 5 7 -0.000134495 -0.000318605 0.000050839 6 7 0.000039704 0.000128361 -0.000007357 7 7 -0.000072582 -0.000152424 0.000096408 8 7 -0.000088824 0.000089084 -0.000042421 9 7 -0.000136576 0.000011057 -0.000114462 10 6 0.000027712 0.000109831 -0.000093044 11 6 0.000079321 0.000012142 0.000007525 12 6 0.000062924 0.000001001 -0.000095183 13 6 -0.000226058 -0.000067146 0.000088968 14 6 0.000346080 0.000253159 0.000077821 15 6 -0.000093554 -0.000079842 -0.000009587 16 6 0.000008568 0.000027880 0.000067292 17 6 0.000016394 0.000026263 0.000031753 18 6 0.000041196 -0.000093782 -0.000010367 19 6 0.000238206 -0.000001127 0.000176985 20 6 0.000041261 -0.000018646 -0.000006950 21 6 0.000061293 -0.000017766 -0.000070669 22 6 0.000029077 0.000005424 -0.000140950 23 6 -0.000046104 -0.000039820 -0.000001493 24 6 -0.000114395 0.000029582 0.000059014 25 6 -0.000068317 0.000029398 0.000024362 26 6 -0.000009593 -0.000031670 -0.000105073 27 6 0.000062452 -0.000016366 0.000056068 28 6 -0.000001653 0.000022116 -0.000039033 29 6 0.000081719 -0.000029884 -0.000058877 30 6 0.000017551 -0.000045791 0.000060256 31 6 -0.000013559 -0.000001996 -0.000014901 32 1 0.000016174 0.000001232 -0.000003744 33 1 -0.000007119 0.000041592 -0.000009958 34 1 -0.000021248 -0.000030543 -0.000028919 35 1 -0.000021522 0.000079328 -0.000030119 36 1 0.000015978 0.000020496 0.000018316 37 1 -0.000025788 0.000031040 0.000014709 38 1 0.000024533 -0.000016443 0.000024873 39 1 0.000015082 -0.000010732 0.000009097 40 1 0.000012099 0.000004763 -0.000003611 41 1 -0.000031897 0.000034993 -0.000004694 42 1 -0.000003817 -0.000003870 0.000009456 43 1 -0.000027582 0.000007359 0.000004669 44 1 -0.000050783 0.000038698 -0.000013219 45 1 0.000076168 -0.000075475 0.000010906 46 1 0.000031297 0.000023911 0.000007651 47 1 -0.000009425 -0.000039461 0.000012330 48 1 0.000003359 -0.000021957 -0.000001928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346080 RMS 0.000075522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304937 RMS 0.000048401 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 DE= -8.43D-06 DEPred=-7.97D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 2.6073D-01 1.6155D-01 Trust test= 1.06D+00 RLast= 5.38D-02 DXMaxT set to 1.62D-01 ITU= 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00260 0.00396 0.00672 0.00884 Eigenvalues --- 0.00903 0.01215 0.01282 0.01481 0.01567 Eigenvalues --- 0.01716 0.01811 0.01859 0.01955 0.02048 Eigenvalues --- 0.02057 0.02121 0.02133 0.02150 0.02158 Eigenvalues --- 0.02174 0.02182 0.02204 0.02207 0.02211 Eigenvalues --- 0.02221 0.02230 0.02240 0.02249 0.02257 Eigenvalues --- 0.02261 0.02353 0.02374 0.02445 0.02490 Eigenvalues --- 0.02685 0.03259 0.04268 0.04456 0.05023 Eigenvalues --- 0.05449 0.05621 0.05622 0.05882 0.06055 Eigenvalues --- 0.07191 0.07748 0.08793 0.09719 0.12593 Eigenvalues --- 0.15044 0.15852 0.15969 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16009 0.16032 0.16158 0.16221 0.16609 Eigenvalues --- 0.17857 0.19288 0.20175 0.22042 0.22347 Eigenvalues --- 0.22906 0.23050 0.23446 0.23623 0.23811 Eigenvalues --- 0.23994 0.24513 0.24586 0.24925 0.24995 Eigenvalues --- 0.25009 0.25047 0.25171 0.25931 0.26400 Eigenvalues --- 0.28779 0.29257 0.29631 0.30040 0.30206 Eigenvalues --- 0.32054 0.33447 0.33707 0.34456 0.34521 Eigenvalues --- 0.34592 0.34693 0.34755 0.34980 0.35270 Eigenvalues --- 0.35396 0.35437 0.35468 0.35489 0.35529 Eigenvalues --- 0.35712 0.35782 0.35891 0.35976 0.36594 Eigenvalues --- 0.39773 0.41380 0.41582 0.42288 0.42482 Eigenvalues --- 0.43431 0.43737 0.44759 0.45202 0.46057 Eigenvalues --- 0.46618 0.46700 0.46956 0.47173 0.47661 Eigenvalues --- 0.47760 0.48038 0.48858 0.49767 0.51881 Eigenvalues --- 0.52504 0.53239 0.53773 0.55720 0.58665 Eigenvalues --- 0.62454 0.65496 1.22646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-8.22836247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01920 -0.01920 Iteration 1 RMS(Cart)= 0.01077881 RMS(Int)= 0.00005199 Iteration 2 RMS(Cart)= 0.00007923 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00004 -0.00000 -0.00021 -0.00021 3.29216 R2 3.23538 0.00006 -0.00000 -0.00001 -0.00001 3.23537 R3 2.57060 0.00003 -0.00001 -0.00011 -0.00012 2.57048 R4 2.54806 -0.00008 0.00002 0.00059 0.00060 2.54866 R5 2.66545 -0.00005 0.00001 0.00043 0.00044 2.66589 R6 1.84130 -0.00001 0.00001 0.00023 0.00023 1.84153 R7 2.56771 0.00007 0.00000 0.00022 0.00022 2.56793 R8 2.54939 0.00001 -0.00001 -0.00018 -0.00019 2.54920 R9 2.73341 -0.00016 0.00001 -0.00000 0.00000 2.73341 R10 2.50718 0.00003 -0.00000 0.00011 0.00011 2.50729 R11 2.56901 -0.00012 0.00000 -0.00023 -0.00023 2.56878 R12 2.50118 -0.00010 0.00000 0.00005 0.00005 2.50123 R13 2.47081 -0.00010 -0.00000 -0.00023 -0.00023 2.47058 R14 2.60599 -0.00004 0.00000 0.00005 0.00005 2.60604 R15 2.20989 -0.00017 -0.00000 -0.00012 -0.00012 2.20977 R16 2.04374 0.00002 -0.00000 0.00004 0.00004 2.04377 R17 2.04427 0.00002 0.00000 0.00006 0.00007 2.04434 R18 2.93244 -0.00020 -0.00002 -0.00050 -0.00052 2.93191 R19 2.06296 0.00006 0.00000 0.00026 0.00026 2.06322 R20 2.06449 0.00005 -0.00000 0.00006 0.00005 2.06455 R21 2.95683 -0.00030 -0.00002 -0.00104 -0.00105 2.95578 R22 2.87106 0.00007 -0.00001 -0.00029 -0.00031 2.87075 R23 2.88679 0.00009 0.00000 0.00022 0.00022 2.88701 R24 2.83515 -0.00006 0.00000 -0.00006 -0.00006 2.83509 R25 2.06798 0.00007 0.00000 0.00020 0.00020 2.06818 R26 2.06458 0.00001 0.00000 0.00002 0.00002 2.06461 R27 2.06393 0.00003 0.00000 0.00020 0.00020 2.06413 R28 2.06553 -0.00000 -0.00000 -0.00001 -0.00001 2.06553 R29 2.59911 0.00002 -0.00000 0.00006 0.00006 2.59917 R30 2.04176 0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76584 -0.00002 -0.00000 -0.00009 -0.00009 2.76575 R32 2.68999 0.00010 0.00001 0.00036 0.00037 2.69035 R33 2.65398 -0.00007 -0.00000 -0.00019 -0.00020 2.65378 R34 2.65285 -0.00009 -0.00001 -0.00036 -0.00036 2.65248 R35 2.61430 0.00000 0.00000 0.00011 0.00011 2.61441 R36 2.05095 0.00004 0.00000 0.00012 0.00013 2.05108 R37 2.65452 -0.00008 -0.00001 -0.00032 -0.00033 2.65420 R38 2.04964 0.00002 -0.00000 0.00003 0.00003 2.04968 R39 2.65201 -0.00006 -0.00000 -0.00018 -0.00018 2.65183 R40 2.61688 0.00001 0.00000 0.00012 0.00013 2.61701 R41 2.04995 0.00001 -0.00000 -0.00003 -0.00004 2.04991 R42 2.04944 0.00001 -0.00000 0.00001 0.00001 2.04945 R43 2.63769 -0.00001 -0.00000 -0.00014 -0.00014 2.63755 R44 2.63659 0.00002 0.00001 0.00023 0.00024 2.63683 R45 2.62027 0.00001 -0.00001 -0.00011 -0.00012 2.62015 R46 2.04587 -0.00004 -0.00000 -0.00009 -0.00009 2.04578 R47 2.62035 -0.00007 -0.00001 -0.00038 -0.00038 2.61997 R48 2.62834 0.00004 0.00000 0.00027 0.00027 2.62861 R49 2.04799 -0.00001 -0.00000 -0.00008 -0.00008 2.04791 R50 2.61765 -0.00003 0.00000 -0.00010 -0.00010 2.61755 R51 2.04829 0.00002 0.00000 0.00006 0.00007 2.04835 A1 1.56006 -0.00003 -0.00000 -0.00010 -0.00010 1.55996 A2 1.85468 -0.00000 -0.00001 -0.00073 -0.00073 1.85395 A3 1.91558 -0.00009 0.00001 0.00002 0.00003 1.91561 A4 2.12242 0.00024 -0.00003 0.00038 0.00035 2.12277 A5 2.23889 -0.00014 0.00002 -0.00070 -0.00068 2.23821 A6 1.77503 0.00004 -0.00001 -0.00030 -0.00032 1.77471 A7 1.77888 0.00008 -0.00001 -0.00023 -0.00024 1.77864 A8 1.95360 0.00004 0.00001 0.00024 0.00024 1.95384 A9 2.02290 -0.00006 0.00002 0.00034 0.00036 2.02326 A10 2.11368 0.00003 -0.00001 -0.00015 -0.00015 2.11353 A11 2.14656 0.00003 -0.00001 -0.00021 -0.00022 2.14635 A12 1.93232 0.00003 0.00000 0.00016 0.00017 1.93249 A13 2.13542 0.00002 0.00002 0.00069 0.00071 2.13613 A14 2.21529 -0.00005 -0.00003 -0.00089 -0.00092 2.21438 A15 1.96899 0.00000 -0.00001 0.00163 0.00162 1.97061 A16 1.87598 -0.00003 0.00001 -0.00108 -0.00107 1.87491 A17 1.88708 0.00003 -0.00003 0.00014 0.00011 1.88719 A18 1.93355 0.00002 -0.00000 0.00018 0.00018 1.93373 A19 1.90573 -0.00006 0.00001 -0.00121 -0.00120 1.90453 A20 1.89037 0.00004 0.00001 0.00033 0.00034 1.89070 A21 1.91667 -0.00006 -0.00000 -0.00042 -0.00043 1.91624 A22 1.92593 0.00004 0.00001 0.00008 0.00009 1.92603 A23 1.86515 -0.00002 -0.00002 -0.00041 -0.00043 1.86472 A24 1.90198 -0.00005 0.00000 -0.00101 -0.00101 1.90097 A25 1.92752 0.00008 -0.00001 0.00170 0.00169 1.92921 A26 1.92655 0.00001 0.00002 0.00009 0.00011 1.92666 A27 1.94011 0.00006 0.00001 0.00086 0.00087 1.94098 A28 1.92362 0.00001 0.00004 0.00111 0.00115 1.92477 A29 1.87971 -0.00003 -0.00000 -0.00042 -0.00042 1.87929 A30 1.92518 -0.00009 -0.00003 -0.00150 -0.00153 1.92365 A31 1.90475 0.00002 -0.00001 -0.00003 -0.00003 1.90471 A32 1.88910 0.00003 -0.00001 -0.00003 -0.00004 1.88906 A33 1.92649 -0.00006 0.00000 -0.00011 -0.00011 1.92638 A34 1.93170 0.00003 0.00000 0.00018 0.00018 1.93188 A35 1.93116 0.00004 0.00000 0.00016 0.00016 1.93132 A36 1.89353 0.00001 -0.00000 -0.00013 -0.00013 1.89340 A37 1.89128 -0.00000 0.00000 -0.00011 -0.00011 1.89117 A38 1.88850 -0.00001 -0.00000 -0.00000 -0.00000 1.88849 A39 1.98746 0.00004 -0.00000 0.00004 0.00003 1.98749 A40 2.14188 0.00004 -0.00003 -0.00044 -0.00047 2.14141 A41 2.15385 -0.00008 0.00003 0.00040 0.00042 2.15427 A42 1.93212 -0.00000 0.00001 0.00022 0.00022 1.93234 A43 2.10137 0.00001 -0.00000 -0.00006 -0.00006 2.10131 A44 2.24957 -0.00001 -0.00001 -0.00016 -0.00016 2.24941 A45 1.99151 -0.00004 -0.00001 -0.00039 -0.00040 1.99111 A46 2.08838 0.00003 0.00001 0.00031 0.00032 2.08870 A47 2.20327 0.00001 0.00000 0.00009 0.00009 2.20336 A48 2.11577 -0.00001 0.00000 0.00002 0.00002 2.11579 A49 2.09663 0.00004 0.00000 0.00025 0.00026 2.09689 A50 2.07079 -0.00003 -0.00001 -0.00027 -0.00028 2.07050 A51 2.11118 0.00002 0.00000 0.00010 0.00011 2.11128 A52 2.09723 -0.00001 -0.00000 0.00001 0.00001 2.09724 A53 2.07473 -0.00000 -0.00000 -0.00011 -0.00012 2.07461 A54 2.09200 0.00005 0.00000 0.00027 0.00027 2.09227 A55 2.09989 0.00001 0.00000 0.00003 0.00003 2.09992 A56 2.09128 -0.00005 -0.00000 -0.00030 -0.00031 2.09098 A57 2.09614 0.00005 0.00000 0.00024 0.00025 2.09639 A58 2.09748 0.00004 0.00000 0.00023 0.00023 2.09771 A59 2.08956 -0.00009 -0.00001 -0.00047 -0.00048 2.08908 A60 2.09209 0.00006 0.00000 0.00029 0.00029 2.09238 A61 2.09098 -0.00005 -0.00000 -0.00021 -0.00021 2.09077 A62 2.10012 -0.00001 -0.00000 -0.00007 -0.00008 2.10004 A63 2.11076 -0.00000 0.00000 0.00009 0.00009 2.11085 A64 2.08048 0.00001 0.00000 0.00014 0.00014 2.08062 A65 2.09192 -0.00001 -0.00001 -0.00022 -0.00023 2.09170 A66 2.10622 -0.00008 -0.00002 -0.00048 -0.00050 2.10571 A67 2.13515 0.00008 0.00002 0.00036 0.00038 2.13553 A68 2.04160 -0.00000 0.00000 0.00012 0.00012 2.04172 A69 2.09235 0.00000 -0.00000 -0.00023 -0.00024 2.09212 A70 2.09001 -0.00001 0.00000 0.00015 0.00015 2.09016 A71 2.10082 0.00001 -0.00000 0.00008 0.00008 2.10090 A72 2.06892 0.00001 -0.00001 -0.00024 -0.00025 2.06868 A73 2.07500 -0.00003 -0.00000 -0.00022 -0.00022 2.07478 A74 2.13926 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3.13017 D26 -0.00425 -0.00002 0.00001 -0.00205 -0.00204 -0.00629 D27 3.13726 0.00000 0.00011 0.00323 0.00334 3.14060 D28 0.00879 -0.00001 0.00001 0.00026 0.00028 0.00906 D29 -3.14016 0.00001 -0.00000 0.00118 0.00117 -3.13898 D30 1.22181 0.00004 -0.00014 0.00977 0.00964 1.23144 D31 -2.94986 0.00002 -0.00013 0.00898 0.00885 -2.94101 D32 -0.83082 0.00005 -0.00011 0.00951 0.00941 -0.82141 D33 -2.95735 0.00002 -0.00013 0.00963 0.00950 -2.94784 D34 -0.84583 -0.00000 -0.00012 0.00884 0.00872 -0.83711 D35 1.27322 0.00003 -0.00010 0.00937 0.00927 1.28249 D36 -0.87686 0.00004 -0.00011 0.00938 0.00927 -0.86759 D37 1.23465 0.00002 -0.00010 0.00859 0.00849 1.24314 D38 -2.92949 0.00004 -0.00008 0.00912 0.00904 -2.92045 D39 -0.99639 0.00002 -0.00006 0.00009 0.00002 -0.99637 D40 1.14372 -0.00004 -0.00007 -0.00046 -0.00053 1.14319 D41 -3.08211 -0.00002 -0.00006 -0.00012 -0.00018 -3.08230 D42 -3.10223 0.00010 -0.00007 0.00120 0.00113 -3.10110 D43 -0.96212 0.00004 -0.00007 0.00065 0.00058 -0.96154 D44 1.09523 0.00006 -0.00006 0.00099 0.00093 1.09616 D45 1.06131 0.00003 -0.00007 -0.00031 -0.00038 1.06093 D46 -3.08176 -0.00003 -0.00007 -0.00086 -0.00093 -3.08269 D47 -1.02441 -0.00001 -0.00006 -0.00053 -0.00059 -1.02500 D48 0.02375 0.00000 -0.00006 0.00044 0.00039 0.02414 D49 -3.09478 0.00001 -0.00003 0.00051 0.00047 -3.09430 D50 2.10783 -0.00003 -0.00008 0.00064 0.00056 2.10839 D51 -1.01070 -0.00002 -0.00005 0.00070 0.00065 -1.01006 D52 -2.07094 -0.00004 -0.00007 0.00054 0.00047 -2.07047 D53 1.09372 -0.00003 -0.00005 0.00060 0.00056 1.09427 D54 1.02632 -0.00002 0.00003 0.00031 0.00034 1.02666 D55 3.12285 -0.00003 0.00003 0.00020 0.00023 3.12308 D56 -1.06705 -0.00000 0.00002 0.00042 0.00044 -1.06661 D57 -1.11289 -0.00002 -0.00001 -0.00065 -0.00066 -1.11355 D58 0.98364 -0.00002 -0.00001 -0.00076 -0.00077 0.98286 D59 3.07692 0.00000 -0.00001 -0.00055 -0.00056 3.07636 D60 3.09704 -0.00000 0.00002 0.00030 0.00033 3.09737 D61 -1.08961 -0.00001 0.00002 0.00019 0.00021 -1.08940 D62 1.00367 0.00001 0.00002 0.00041 0.00043 1.00410 D63 2.26335 0.00003 0.00035 0.01371 0.01406 2.27740 D64 -0.87815 0.00000 0.00024 0.00797 0.00820 -0.86995 D65 -1.87098 0.00006 0.00037 0.01453 0.01490 -1.85608 D66 1.27071 0.00003 0.00026 0.00879 0.00905 1.27975 D67 0.21179 0.00004 0.00034 0.01360 0.01394 0.22573 D68 -2.92971 0.00002 0.00022 0.00786 0.00809 -2.92162 D69 -0.00928 0.00004 -0.00003 0.00164 0.00161 -0.00767 D70 3.14023 0.00002 -0.00001 0.00065 0.00064 3.14087 D71 3.11515 0.00002 0.00002 0.00198 0.00200 3.11715 D72 -0.01852 0.00000 0.00004 0.00099 0.00103 -0.01750 D73 3.01004 -0.00002 -0.00001 -0.00159 -0.00161 3.00843 D74 -0.13143 -0.00002 -0.00002 -0.00157 -0.00159 -0.13303 D75 -0.13987 0.00000 -0.00003 -0.00056 -0.00059 -0.14046 D76 3.00184 0.00000 -0.00004 -0.00054 -0.00058 3.00126 D77 3.13797 -0.00000 -0.00001 -0.00009 -0.00009 3.13788 D78 -0.01433 -0.00001 -0.00001 -0.00039 -0.00040 -0.01473 D79 -0.00374 -0.00000 0.00000 -0.00010 -0.00010 -0.00385 D80 3.12714 -0.00001 -0.00000 -0.00041 -0.00041 3.12673 D81 -3.13937 0.00000 0.00001 0.00025 0.00026 -3.13911 D82 -0.00386 0.00000 0.00001 0.00020 0.00020 -0.00365 D83 0.00234 0.00000 0.00000 0.00027 0.00027 0.00261 D84 3.13785 0.00001 0.00000 0.00022 0.00022 3.13807 D85 0.00267 0.00000 -0.00000 0.00000 -0.00000 0.00267 D86 3.13919 -0.00000 -0.00000 -0.00024 -0.00025 3.13894 D87 -3.12835 0.00001 -0.00000 0.00030 0.00030 -3.12805 D88 0.00817 0.00000 -0.00000 0.00005 0.00005 0.00822 D89 3.13971 -0.00001 -0.00000 -0.00038 -0.00038 3.13934 D90 -0.00016 -0.00000 0.00000 -0.00006 -0.00005 -0.00021 D91 0.00317 -0.00000 -0.00000 -0.00013 -0.00013 0.00304 D92 -3.13670 0.00000 0.00000 0.00019 0.00019 -3.13651 D93 -3.14109 0.00001 0.00000 0.00054 0.00054 -3.14055 D94 0.00251 0.00000 0.00001 0.00038 0.00038 0.00289 D95 -0.00122 0.00000 0.00000 0.00022 0.00022 -0.00100 D96 -3.14081 -0.00000 0.00000 0.00006 0.00006 -3.14075 D97 0.00010 -0.00000 -0.00000 -0.00032 -0.00033 -0.00023 D98 -3.13537 -0.00000 -0.00000 -0.00028 -0.00028 -3.13565 D99 3.13968 0.00000 -0.00001 -0.00016 -0.00017 3.13951 D100 0.00421 -0.00000 -0.00000 -0.00012 -0.00012 0.00409 D101 -3.12480 0.00000 0.00002 -0.00067 -0.00065 -3.12545 D102 0.01465 -0.00000 0.00002 -0.00066 -0.00064 0.01401 D103 -0.00507 -0.00001 -0.00000 -0.00072 -0.00073 -0.00580 D104 3.13438 -0.00001 -0.00000 -0.00072 -0.00072 3.13366 D105 0.00789 0.00001 -0.00002 0.00164 0.00162 0.00951 D106 3.12400 0.00000 -0.00001 0.00084 0.00083 3.12483 D107 -3.11145 0.00002 0.00000 0.00171 0.00171 -3.10974 D108 0.00467 0.00001 0.00001 0.00091 0.00092 0.00559 D109 -3.14124 0.00000 0.00001 0.00016 0.00017 -3.14107 D110 0.00123 -0.00000 0.00000 0.00002 0.00002 0.00124 D111 0.00250 0.00000 0.00000 0.00016 0.00016 0.00267 D112 -3.13821 0.00000 -0.00000 0.00001 0.00001 -3.13820 D113 -3.13739 0.00000 -0.00001 0.00040 0.00040 -3.13699 D114 0.00009 0.00000 -0.00001 -0.00004 -0.00005 0.00004 D115 0.00333 0.00001 0.00000 0.00055 0.00055 0.00388 D116 3.14081 0.00000 0.00000 0.00010 0.00010 3.14091 D117 -0.00378 -0.00000 0.00000 -0.00037 -0.00037 -0.00415 D118 3.13293 -0.00000 -0.00000 -0.00066 -0.00066 3.13227 D119 -3.14121 0.00000 0.00000 0.00008 0.00008 -3.14113 D120 -0.00449 -0.00000 -0.00000 -0.00021 -0.00021 -0.00470 D121 3.11621 -0.00001 -0.00000 -0.00115 -0.00115 3.11506 D122 -0.00021 -0.00001 -0.00001 -0.00037 -0.00037 -0.00058 D123 -0.02061 -0.00001 0.00000 -0.00087 -0.00087 -0.02148 D124 -3.13703 -0.00001 -0.00000 -0.00008 -0.00009 -3.13712 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000048 0.000001 NO Maximum Displacement 0.072911 0.000006 NO RMS Displacement 0.010781 0.000004 NO Predicted change in Energy=-4.123202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888227 8.121110 6.736620 2 9 0 -1.788322 10.952312 2.996057 3 9 0 2.398077 9.328004 -0.053447 4 8 0 1.186125 8.323577 4.473727 5 7 0 1.082393 11.296381 4.954421 6 7 0 2.377745 11.064888 5.293631 7 7 0 2.186744 12.997090 4.103973 8 7 0 -0.464200 7.303494 6.527956 9 7 0 3.545511 3.950817 12.089796 10 6 0 2.987044 12.116106 4.760627 11 6 0 0.994522 12.439329 4.243305 12 6 0 0.043170 10.326676 5.222633 13 6 0 0.058253 9.134942 4.229304 14 6 0 -1.256673 8.307422 4.410098 15 6 0 -1.270641 7.084791 3.494143 16 6 0 -1.412613 7.884930 5.841175 17 6 0 -2.155236 7.391285 8.100920 18 6 0 -0.861750 7.019313 7.817528 19 6 0 2.795014 4.477325 11.363884 20 6 0 0.072752 6.368834 8.737106 21 6 0 -0.237829 6.207189 10.097078 22 6 0 0.647705 5.587570 10.960754 23 6 0 1.878825 5.113254 10.478989 24 6 0 2.202072 5.271393 9.122628 25 6 0 1.306660 5.892044 8.267717 26 6 0 0.176918 9.634399 2.799535 27 6 0 1.248938 9.243248 1.995894 28 6 0 1.351552 9.724081 0.699469 29 6 0 0.422689 10.594351 0.149902 30 6 0 -0.647336 10.996981 0.942254 31 6 0 -0.747876 10.514845 2.236886 32 1 0 4.055091 12.253188 4.861450 33 1 0 0.052134 12.820864 3.873622 34 1 0 1.017911 7.871438 5.320437 35 1 0 -2.097382 8.958776 4.151762 36 1 0 -2.711785 7.264819 9.018327 37 1 0 -1.179088 6.578862 10.489443 38 1 0 0.398057 5.470506 12.009764 39 1 0 3.152138 4.904953 8.748704 40 1 0 1.554771 6.008979 7.218450 41 1 0 1.997062 8.567115 2.389758 42 1 0 0.537904 10.948826 -0.867689 43 1 0 -1.400136 11.682454 0.570300 44 1 0 -0.912844 10.852498 5.182686 45 1 0 0.185037 9.948335 6.237677 46 1 0 -0.412785 6.441874 3.704831 47 1 0 -2.183537 6.503217 3.640727 48 1 0 -1.223912 7.388322 2.445144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818434 0.000000 3 F 8.689454 5.428055 0.000000 4 O 4.664977 4.235692 4.793017 0.000000 5 N 5.387430 3.492074 5.539339 3.013203 0.000000 6 N 6.203104 4.758953 5.622136 3.099513 1.358892 7 N 7.514076 4.605405 5.548963 4.793713 2.198924 8 N 2.566698 5.247998 7.456953 2.825597 4.561920 9 N 9.350979 12.655702 13.330007 9.093527 10.532703 10 C 7.374506 5.222284 5.594257 4.208194 2.082594 11 C 6.319760 3.392797 5.487476 4.126648 1.348977 12 C 3.968598 2.950157 5.863441 2.424791 1.446461 13 C 3.999529 2.869419 4.884056 1.410727 2.499295 14 C 2.847698 3.045916 5.858500 2.443680 3.834239 15 C 3.768845 3.933675 5.574665 2.920594 5.040503 16 C 1.742136 4.200558 7.165918 2.969135 4.318493 17 C 1.712085 6.234995 9.538199 5.019002 5.969294 18 C 2.547338 6.290756 8.826595 4.132300 5.501853 19 C 8.184618 11.530523 12.411370 8.053350 9.513874 20 C 3.979926 7.578358 9.562303 4.820479 6.293552 21 C 4.688323 8.680133 10.941693 6.174853 7.354575 22 C 6.063411 9.907123 11.762962 7.060960 8.297922 23 C 6.765893 10.175305 11.356317 6.844646 8.329839 24 C 6.302781 9.259101 10.034682 5.653339 7.411349 25 C 4.990999 7.935718 9.068560 4.507909 6.343113 26 C 5.214000 2.374381 3.628626 2.353651 2.868032 27 C 6.391385 3.625765 2.351064 2.643747 3.604993 28 C 7.549333 4.079421 1.348693 4.029120 4.544139 29 C 7.775856 3.621782 2.355237 4.943148 4.900149 30 C 6.845940 2.349883 3.612679 4.793743 4.379394 31 C 5.527990 1.360238 4.068321 3.680417 3.368335 32 H 8.294576 6.270363 5.954714 4.880896 3.124269 33 H 6.239404 2.765662 5.755466 4.676714 2.133919 34 H 4.162430 4.771737 5.736294 0.974497 3.445049 35 H 2.829949 2.324942 6.166787 3.359844 4.027359 36 H 2.443472 7.121666 10.614354 6.080136 6.867650 37 H 4.402655 8.697647 11.467625 6.695304 7.616150 38 H 6.755102 10.773920 12.821912 8.096475 9.175347 39 H 7.132892 9.699054 9.879770 5.816152 7.715619 40 H 4.943024 7.310363 8.037884 3.609261 5.771099 41 H 6.554401 4.515074 2.590177 2.249413 3.855258 42 H 8.806808 4.509975 2.598134 5.986890 5.857835 43 H 7.274688 2.562829 4.512085 5.762598 5.052972 44 H 3.711783 2.357492 6.379919 3.362103 2.056723 45 H 3.610075 3.925585 6.697805 2.598756 2.066209 46 H 4.259036 4.768492 5.509569 2.586217 5.230992 47 H 3.563526 4.512897 6.528210 3.919467 5.946975 48 H 4.660867 3.650217 4.808756 3.286051 5.185407 6 7 8 9 10 6 N 0.000000 7 N 2.277097 0.000000 8 N 4.873222 6.732031 0.000000 9 N 9.907651 12.143092 7.632319 0.000000 10 C 1.326800 1.359340 6.180273 10.986380 0.000000 11 C 2.214854 1.323596 5.807263 11.837644 2.083804 12 C 2.449538 3.602418 3.331805 10.003795 3.475903 13 C 3.199613 4.411618 2.985124 10.041089 4.212773 14 C 4.646852 5.826132 2.474108 10.050808 5.712974 15 C 5.691224 6.876095 3.146776 10.339360 6.711631 16 C 4.977825 6.489023 1.307372 8.894127 6.198985 17 C 6.474886 8.139621 2.311173 7.761860 7.741094 18 C 5.764639 7.669265 1.379058 6.862353 7.080618 19 C 8.967612 11.209937 6.480425 1.169361 10.099052 20 C 6.262861 8.358748 2.458099 5.398832 7.572094 21 C 7.315160 9.375426 3.740555 4.834853 8.590274 22 C 8.069098 10.212007 4.881642 3.514395 9.302466 23 C 7.909412 10.143496 5.088966 2.593029 9.108663 24 C 6.946701 9.212682 4.239193 3.514661 8.154344 25 C 6.062238 8.282089 2.855679 4.836228 7.339096 26 C 3.620835 4.129001 4.443566 11.399977 4.231023 27 C 3.932892 4.406224 5.218915 11.626304 4.349492 28 C 4.894605 4.795914 6.567151 12.956990 4.988951 29 C 5.522824 4.951739 7.231589 14.016049 5.490941 30 C 5.300019 4.693497 6.698915 13.838211 5.388983 31 C 4.406329 4.273120 5.367171 12.593628 4.783611 32 H 2.100555 2.148926 6.906570 11.019892 1.081519 33 H 3.241657 2.154224 6.144385 12.585187 3.145975 34 H 3.471021 5.396135 1.994321 8.220964 4.712545 35 H 5.076054 5.887614 3.324686 10.951451 6.015881 36 H 7.363233 9.000300 3.354859 7.718178 8.610438 37 H 7.731232 9.659022 4.090175 5.638225 8.990943 38 H 8.962294 11.061211 5.844103 3.496044 10.169406 39 H 7.105069 9.380202 4.874692 3.496858 8.242132 40 H 5.472150 7.676786 2.495756 5.650583 6.737158 41 H 3.849190 4.753861 4.977874 10.853508 4.381373 42 H 6.431201 5.624188 8.305916 15.030444 6.248102 43 H 6.079771 5.203924 7.452847 14.728762 6.082289 44 H 3.299302 3.920503 3.821841 10.733979 4.121160 45 H 2.635504 4.225451 2.738787 9.028305 3.838248 46 H 5.628818 7.063125 2.952130 9.601099 6.698541 47 H 6.659296 7.841195 3.454367 10.522523 7.713210 48 H 5.882426 6.770714 4.153759 11.295271 6.741332 11 12 13 14 15 11 C 0.000000 12 C 2.515443 0.000000 13 C 3.434497 1.551502 0.000000 14 C 4.708328 2.535190 1.564131 0.000000 15 C 5.862020 3.901742 2.551379 1.527742 0.000000 16 C 5.393518 2.909300 2.514778 1.500266 2.483734 17 C 7.091186 4.661979 4.788454 3.907542 4.700940 18 C 6.752584 4.300118 4.265871 3.664119 4.343171 19 C 10.832263 8.916419 8.949050 8.912965 9.233702 20 C 7.608864 5.293101 5.288842 4.924276 5.459483 21 C 8.638571 6.388220 6.564311 6.147419 6.740596 22 C 9.601615 7.466635 7.631758 7.344069 7.853152 23 C 9.661114 7.627495 7.651603 7.540921 7.911647 24 C 8.754728 6.739933 6.592996 6.586981 6.857695 25 C 7.691571 5.525840 5.327635 5.223596 5.554469 26 C 3.258923 2.523596 1.519137 2.531791 3.013039 27 C 3.915420 3.611029 2.533294 3.603087 3.640324 28 C 4.478708 4.746999 3.805186 4.751687 4.653165 29 C 4.526244 5.093945 4.347896 5.118552 5.135009 30 C 3.958914 4.387226 3.843142 4.430684 4.712311 31 C 3.281053 3.094486 2.554154 3.139178 3.690426 32 H 3.127913 4.465133 5.108599 6.632317 7.546209 33 H 1.081818 2.835645 3.703048 4.729898 5.898836 34 H 4.693229 2.643460 1.925607 2.488480 3.031770 35 H 4.656446 2.756787 2.164210 1.094436 2.151228 36 H 7.956953 5.601076 5.839967 4.943698 5.711910 37 H 8.836509 6.578702 6.874148 6.320789 7.014169 38 H 10.451705 8.353052 8.606923 8.278958 8.826452 39 H 9.039953 7.175928 6.920254 7.059597 7.205767 40 H 7.107374 4.991065 4.576703 4.590632 4.796956 41 H 4.408488 3.865091 2.732277 3.838750 3.754308 42 H 5.343441 6.141975 5.431351 6.168676 6.101408 43 H 4.449518 5.056230 4.690951 5.114242 5.450149 44 H 2.653020 1.091810 2.191339 2.681887 4.144250 45 H 3.292087 1.092513 2.170540 2.848011 4.224436 46 H 6.183845 4.195630 2.783804 2.165600 1.092543 47 H 6.760221 4.698882 3.506853 2.169370 1.092289 48 H 5.802371 4.237200 2.806751 2.169531 1.093029 16 17 18 19 20 16 C 0.000000 17 C 2.429325 0.000000 18 C 2.226817 1.375420 0.000000 19 C 7.734094 6.606290 5.693001 0.000000 20 C 3.590442 2.532601 1.463571 4.229477 0.000000 21 C 4.723096 3.010511 2.499033 3.714211 1.404319 22 C 5.977697 4.391869 3.769378 2.450733 2.426017 23 C 6.326537 5.207522 4.269330 1.423674 2.805804 24 C 5.537549 4.952167 3.761051 2.450583 2.426315 25 C 4.153811 3.776277 2.485036 3.715223 1.403632 26 C 3.852120 6.210893 5.753066 10.334308 6.777132 27 C 4.869812 7.231149 6.579690 10.623729 7.422238 28 C 6.120476 8.515925 7.929770 11.972543 8.803217 29 C 6.565050 8.951202 8.557054 12.992279 9.576926 30 C 5.854053 8.156059 7.945893 12.765816 9.093844 31 C 4.511012 6.791479 6.585991 11.502426 7.753431 32 H 7.066635 8.526455 7.765769 10.214376 8.093538 33 H 5.511823 7.226539 7.074431 11.543053 8.079764 34 H 2.485718 4.246233 3.239553 7.155512 3.850295 35 H 2.115696 4.249262 4.327372 9.799676 5.695846 36 H 3.488077 1.080452 2.219194 6.602771 2.938625 37 H 4.833916 2.705169 2.726505 4.579802 2.163770 38 H 6.867274 5.048540 4.643356 2.673756 3.409267 39 H 6.178263 5.896582 4.631295 2.673868 3.409648 40 H 3.771133 4.056313 2.686865 4.590075 2.152253 41 H 4.899340 7.158318 6.326862 9.894344 6.987434 42 H 7.628947 10.017238 9.634994 14.020922 10.651046 43 H 6.496420 8.700261 8.634643 13.638718 9.853967 44 H 3.080558 4.694638 4.651701 9.622799 5.805906 45 H 2.639572 3.935360 3.488676 7.938635 4.367216 46 H 2.765146 4.823185 4.177234 8.532908 5.056172 47 H 2.710244 4.547833 4.411252 9.409429 5.575121 48 H 3.437332 5.731943 5.397207 10.206351 6.504574 21 22 23 24 25 21 C 0.000000 22 C 1.383487 0.000000 23 C 2.413043 1.404540 0.000000 24 C 2.788975 2.427907 1.403286 0.000000 25 C 2.414814 2.789153 2.413216 1.384861 0.000000 26 C 8.072912 9.121621 9.072555 7.944719 6.721797 27 C 8.778229 9.700216 9.456030 8.214282 7.111235 28 C 10.159218 11.086032 10.824821 9.565533 8.483213 29 C 10.891729 11.916082 11.783581 10.583472 9.422951 30 C 10.340242 11.459023 11.486908 10.383641 9.140071 31 C 8.977675 10.115906 10.198480 9.143818 7.871615 32 H 9.077173 9.656203 9.341923 8.386702 7.721443 33 H 9.086043 10.144097 10.313822 9.442923 8.300028 34 H 5.211804 6.096416 5.912648 4.755956 3.561999 35 H 6.809988 8.078546 8.404288 7.536020 6.159012 36 H 2.898748 4.227571 5.276027 5.303830 4.312288 37 H 1.085384 2.131189 3.391010 3.874261 3.403928 38 H 2.146024 1.084642 2.159531 3.410230 3.873779 39 H 3.873733 3.410471 2.158378 1.084768 2.147437 40 H 3.396940 3.873654 3.396829 2.142177 1.084525 41 H 8.364614 9.173899 8.796521 7.499022 6.494849 42 H 11.971257 12.987194 12.829617 11.610733 10.469846 43 H 11.049388 12.218953 12.332400 11.279180 10.005290 44 H 6.796013 7.971252 8.293562 7.508300 6.248978 45 H 5.391656 6.444982 6.650989 5.853644 4.672536 46 H 6.398945 7.382607 7.273645 6.128622 4.907008 47 H 6.749657 7.901717 8.074441 7.127565 5.827867 48 H 7.805096 8.902880 8.907613 7.797919 6.522653 26 27 28 29 30 26 C 0.000000 27 C 1.395730 0.000000 28 C 2.407922 1.386524 0.000000 29 C 2.828863 2.432252 1.386427 0.000000 30 C 2.446532 2.789550 2.382179 1.391003 0.000000 31 C 1.395350 2.379558 2.719661 2.394169 1.385148 32 H 5.113685 5.014544 5.570243 6.176145 6.249079 33 H 3.364936 4.213969 4.621017 4.354395 3.522602 34 H 3.189083 3.603863 4.989685 5.873923 5.631213 35 H 2.730828 3.990807 4.939551 5.004073 4.069134 36 H 7.254853 8.301571 9.579253 9.977959 9.133123 37 H 8.385091 9.226843 10.589624 11.206960 10.533345 38 H 10.110154 10.734764 12.121255 12.919392 12.414691 39 H 8.161630 8.248844 9.552816 10.665764 10.606105 40 H 5.879537 6.150538 7.506024 8.501271 8.313849 41 H 2.149403 1.082578 2.147634 3.406653 3.871997 42 H 3.912360 3.408031 2.148955 1.083707 2.164026 43 H 3.413373 3.872936 3.379896 2.164115 1.083941 44 H 2.889767 4.173563 5.147820 5.213367 4.251191 45 H 3.452455 4.429645 5.664168 6.126566 5.462052 46 H 3.370390 3.678245 4.787272 5.529792 5.332528 47 H 4.010443 4.689897 5.614430 5.976257 5.462196 48 H 2.670727 3.123710 3.890523 4.272944 3.951397 31 32 33 34 35 31 C 0.000000 32 H 5.742706 0.000000 33 H 2.938817 4.161938 0.000000 34 H 4.428757 5.351156 5.246220 0.000000 35 H 2.812341 7.014965 4.428713 3.500451 0.000000 36 H 7.772229 9.378383 8.060824 5.287060 5.189455 37 H 9.153284 9.553476 9.178648 5.763348 6.831797 38 H 11.057470 10.510807 10.970152 7.134128 8.952286 39 H 9.438472 8.361975 9.799903 5.010785 8.069870 40 H 7.100774 7.127215 7.736121 2.712826 5.607504 41 H 3.369229 4.892023 4.907033 3.167267 4.474653 42 H 3.388209 6.847993 5.120598 6.927744 6.008321 43 H 2.136882 6.964138 3.783781 6.552450 4.553179 44 H 2.969673 5.171606 2.553291 3.554366 2.460104 45 H 4.146997 4.709954 3.722613 2.418369 3.246491 46 H 4.342377 7.420988 6.398137 2.588576 3.061440 47 H 4.486095 8.571629 6.705604 3.865582 2.509652 48 H 3.169405 7.574519 5.760326 3.677836 2.478270 36 37 38 39 40 36 H 0.000000 37 H 2.232460 0.000000 38 H 4.673261 2.455038 0.000000 39 H 6.326709 4.958997 4.305731 0.000000 40 H 4.797936 4.300947 4.958289 2.472272 0.000000 41 H 8.234509 8.924459 10.231828 7.428447 5.482330 42 H 11.039280 12.289390 13.995011 11.654941 9.530045 43 H 9.623154 11.157281 13.140895 11.556124 9.225925 44 H 5.551556 6.818836 8.791661 8.038275 5.804579 45 H 4.829581 5.593898 7.308441 6.367467 4.284461 46 H 5.847724 6.829125 8.400769 6.364860 4.050209 47 H 5.456891 6.922395 8.818837 7.557466 5.198011 48 H 6.740605 8.085047 9.888920 8.065470 5.692813 41 42 43 44 45 41 H 0.000000 42 H 4.290997 0.000000 43 H 4.955473 2.522304 0.000000 44 H 4.635836 6.222619 4.711728 0.000000 45 H 4.471877 7.184130 6.135072 1.770837 0.000000 46 H 3.471804 6.490329 6.185776 4.678432 4.366688 47 H 4.827215 6.891698 6.071716 4.786287 4.921699 48 H 3.430349 5.172625 4.688887 4.426219 4.787704 46 47 48 46 H 0.000000 47 H 1.772974 0.000000 48 H 1.772147 1.770229 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417518 0.0696386 0.0646303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7159246228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.010284 -0.003696 0.002491 Rot= 1.000000 0.000114 0.000176 -0.000197 Ang= 0.03 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 911 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3052 767. Error on total polarization charges = 0.01018 SCF Done: E(RM06L) = -1795.28976349 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014387 0.000121233 0.000027724 2 9 -0.000048174 -0.000050569 0.000109758 3 9 -0.000195384 0.000083354 0.000131980 4 8 -0.000102012 -0.000053119 0.000166014 5 7 -0.000151406 -0.000406730 -0.000075614 6 7 -0.000017572 0.000150473 -0.000178533 7 7 -0.000072865 -0.000251026 0.000056820 8 7 0.000054627 0.000072745 0.000003763 9 7 0.000053848 0.000183611 0.000014870 10 6 0.000190095 0.000139472 0.000112468 11 6 0.000013206 0.000205072 -0.000050284 12 6 0.000004434 0.000248492 0.000106896 13 6 -0.000002036 -0.000200235 0.000140097 14 6 0.000152340 0.000123967 -0.000008498 15 6 -0.000084125 -0.000068965 -0.000094189 16 6 -0.000084768 -0.000105173 0.000018881 17 6 -0.000006836 -0.000104093 0.000065297 18 6 -0.000030962 0.000081145 -0.000048358 19 6 -0.000154295 -0.000327190 -0.000095812 20 6 -0.000012856 0.000025769 0.000007845 21 6 -0.000006167 -0.000037791 0.000070640 22 6 -0.000079166 0.000071202 -0.000005647 23 6 0.000128476 0.000108655 0.000042576 24 6 -0.000022004 0.000045215 -0.000032767 25 6 0.000079292 -0.000069716 -0.000031256 26 6 -0.000059841 0.000146630 -0.000090126 27 6 -0.000006813 0.000008967 -0.000001528 28 6 0.000295961 -0.000125990 -0.000230819 29 6 -0.000113407 0.000057793 0.000053735 30 6 0.000040835 -0.000008788 -0.000042103 31 6 0.000140214 -0.000006359 0.000005833 32 1 0.000018709 -0.000012638 0.000000679 33 1 -0.000004079 -0.000060002 -0.000025265 34 1 0.000042825 0.000042826 -0.000075434 35 1 -0.000008858 0.000026279 -0.000034025 36 1 -0.000006179 -0.000032147 0.000002154 37 1 0.000006099 0.000001072 -0.000000294 38 1 -0.000003197 0.000003890 0.000016655 39 1 0.000030773 0.000001668 -0.000017592 40 1 0.000011999 -0.000007841 0.000001870 41 1 -0.000033023 0.000020088 -0.000015788 42 1 0.000013221 -0.000010359 -0.000011622 43 1 -0.000017089 -0.000004989 0.000017696 44 1 -0.000023125 0.000000158 -0.000021990 45 1 -0.000016886 -0.000048651 0.000003086 46 1 0.000039029 0.000027488 0.000014108 47 1 0.000037573 0.000012676 0.000012694 48 1 -0.000004818 -0.000017566 -0.000016594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406730 RMS 0.000095657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335571 RMS 0.000063842 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 DE= -2.71D-07 DEPred=-4.12D-06 R= 6.56D-02 Trust test= 6.56D-02 RLast= 4.79D-02 DXMaxT set to 8.08D-02 ITU= -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00216 0.00392 0.00727 0.00893 Eigenvalues --- 0.00911 0.01202 0.01276 0.01478 0.01556 Eigenvalues --- 0.01720 0.01813 0.01860 0.02003 0.02047 Eigenvalues --- 0.02060 0.02122 0.02133 0.02150 0.02174 Eigenvalues --- 0.02176 0.02200 0.02202 0.02208 0.02220 Eigenvalues --- 0.02230 0.02240 0.02247 0.02255 0.02259 Eigenvalues --- 0.02350 0.02369 0.02399 0.02473 0.02660 Eigenvalues --- 0.02771 0.03527 0.04331 0.04555 0.05037 Eigenvalues --- 0.05454 0.05610 0.05622 0.05892 0.06423 Eigenvalues --- 0.07182 0.07835 0.08712 0.09742 0.12624 Eigenvalues --- 0.15376 0.15854 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16006 Eigenvalues --- 0.16009 0.16028 0.16169 0.16232 0.16888 Eigenvalues --- 0.18274 0.19310 0.20220 0.22042 0.22372 Eigenvalues --- 0.22925 0.23305 0.23449 0.23647 0.23810 Eigenvalues --- 0.24283 0.24506 0.24642 0.24957 0.24990 Eigenvalues --- 0.25007 0.25105 0.25179 0.25894 0.26547 Eigenvalues --- 0.28894 0.29230 0.29641 0.30006 0.30211 Eigenvalues --- 0.32024 0.33614 0.33981 0.34456 0.34528 Eigenvalues --- 0.34623 0.34690 0.34801 0.35218 0.35282 Eigenvalues --- 0.35396 0.35445 0.35478 0.35490 0.35532 Eigenvalues --- 0.35731 0.35864 0.35891 0.35982 0.36594 Eigenvalues --- 0.39704 0.41418 0.41852 0.42283 0.42457 Eigenvalues --- 0.43499 0.43785 0.45124 0.45308 0.46170 Eigenvalues --- 0.46614 0.46711 0.46941 0.47178 0.47641 Eigenvalues --- 0.47923 0.48363 0.49167 0.49850 0.51823 Eigenvalues --- 0.52821 0.53511 0.53774 0.56023 0.58867 Eigenvalues --- 0.62375 0.66148 1.22558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-5.98484903D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75310 0.34905 -0.10215 Iteration 1 RMS(Cart)= 0.00308261 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29216 0.00004 0.00005 0.00008 0.00012 3.29228 R2 3.23537 0.00005 -0.00001 0.00011 0.00010 3.23547 R3 2.57048 0.00008 -0.00003 0.00011 0.00008 2.57056 R4 2.54866 -0.00025 -0.00006 -0.00030 -0.00036 2.54830 R5 2.66589 -0.00002 -0.00006 -0.00011 -0.00017 2.66572 R6 1.84153 -0.00009 -0.00001 -0.00013 -0.00014 1.84139 R7 2.56793 0.00006 -0.00004 0.00003 -0.00001 2.56793 R8 2.54920 0.00006 0.00001 0.00011 0.00012 2.54932 R9 2.73341 -0.00015 0.00004 -0.00022 -0.00018 2.73323 R10 2.50729 -0.00002 -0.00003 -0.00001 -0.00005 2.50724 R11 2.56878 -0.00005 0.00006 -0.00009 -0.00003 2.56875 R12 2.50123 -0.00003 0.00001 -0.00013 -0.00012 2.50111 R13 2.47058 -0.00004 0.00004 -0.00004 -0.00000 2.47057 R14 2.60604 -0.00004 0.00000 -0.00005 -0.00004 2.60600 R15 2.20977 -0.00004 0.00003 -0.00002 0.00000 2.20977 R16 2.04377 0.00002 -0.00001 0.00000 -0.00001 2.04377 R17 2.04434 -0.00001 -0.00001 -0.00002 -0.00002 2.04431 R18 2.93191 -0.00007 0.00001 0.00005 0.00006 2.93197 R19 2.06322 0.00002 -0.00005 0.00003 -0.00002 2.06321 R20 2.06455 0.00002 -0.00002 -0.00001 -0.00003 2.06452 R21 2.95578 -0.00015 0.00018 -0.00030 -0.00012 2.95565 R22 2.87075 0.00011 0.00002 0.00020 0.00022 2.87097 R23 2.88701 0.00009 -0.00004 0.00019 0.00015 2.88716 R24 2.83509 0.00004 0.00002 0.00006 0.00008 2.83517 R25 2.06818 0.00003 -0.00004 0.00003 -0.00002 2.06817 R26 2.06461 0.00002 0.00000 0.00002 0.00002 2.06462 R27 2.06413 -0.00004 -0.00003 -0.00005 -0.00008 2.06405 R28 2.06553 0.00001 -0.00000 0.00002 0.00002 2.06555 R29 2.59917 -0.00001 -0.00002 -0.00000 -0.00002 2.59915 R30 2.04176 0.00001 -0.00000 0.00001 0.00000 2.04176 R31 2.76575 -0.00001 0.00002 0.00001 0.00003 2.76577 R32 2.69035 -0.00005 -0.00006 -0.00006 -0.00012 2.69023 R33 2.65378 0.00004 0.00003 0.00003 0.00007 2.65384 R34 2.65248 0.00008 0.00005 0.00008 0.00014 2.65262 R35 2.61441 -0.00006 -0.00001 -0.00006 -0.00007 2.61434 R36 2.05108 -0.00000 -0.00002 0.00000 -0.00002 2.05105 R37 2.65420 0.00008 0.00005 0.00007 0.00012 2.65431 R38 2.04968 0.00002 -0.00001 0.00003 0.00002 2.04969 R39 2.65183 0.00003 0.00003 0.00002 0.00005 2.65187 R40 2.61701 -0.00006 -0.00001 -0.00005 -0.00007 2.61694 R41 2.04991 0.00003 -0.00000 0.00004 0.00004 2.04996 R42 2.04945 -0.00000 -0.00000 -0.00001 -0.00001 2.04944 R43 2.63755 0.00004 0.00003 0.00003 0.00006 2.63761 R44 2.63683 -0.00016 -0.00000 -0.00018 -0.00018 2.63665 R45 2.62015 0.00008 0.00000 0.00010 0.00010 2.62025 R46 2.04578 -0.00004 0.00002 -0.00004 -0.00002 2.04576 R47 2.61997 0.00008 0.00005 0.00009 0.00015 2.62011 R48 2.62861 -0.00003 -0.00004 -0.00005 -0.00009 2.62852 R49 2.04791 0.00001 0.00001 0.00001 0.00003 2.04793 R50 2.61755 -0.00001 0.00003 -0.00001 0.00001 2.61757 R51 2.04835 0.00000 -0.00001 0.00001 -0.00001 2.04835 A1 1.55996 -0.00001 0.00001 -0.00001 0.00001 1.55996 A2 1.85395 0.00004 0.00014 -0.00004 0.00010 1.85405 A3 1.91561 -0.00011 0.00003 -0.00018 -0.00015 1.91545 A4 2.12277 0.00014 -0.00022 0.00037 0.00015 2.12292 A5 2.23821 -0.00003 0.00027 -0.00015 0.00012 2.23833 A6 1.77471 0.00016 0.00000 0.00023 0.00023 1.77494 A7 1.77864 0.00016 -0.00001 0.00023 0.00021 1.77885 A8 1.95384 -0.00001 -0.00002 -0.00001 -0.00003 1.95381 A9 2.02326 -0.00017 0.00000 -0.00024 -0.00024 2.02301 A10 2.11353 0.00007 0.00000 0.00009 0.00009 2.11362 A11 2.14635 0.00010 -0.00000 0.00017 0.00016 2.14651 A12 1.93249 -0.00004 -0.00002 -0.00003 -0.00004 1.93244 A13 2.13613 -0.00002 -0.00007 -0.00015 -0.00022 2.13591 A14 2.21438 0.00006 0.00009 0.00019 0.00028 2.21466 A15 1.97061 -0.00029 -0.00043 -0.00048 -0.00091 1.96970 A16 1.87491 0.00010 0.00032 0.00009 0.00041 1.87532 A17 1.88719 0.00012 -0.00017 0.00029 0.00012 1.88731 A18 1.93373 0.00003 -0.00005 0.00003 -0.00002 1.93371 A19 1.90453 0.00007 0.00037 -0.00005 0.00031 1.90485 A20 1.89070 -0.00003 -0.00003 0.00015 0.00012 1.89082 A21 1.91624 0.00001 0.00008 -0.00003 0.00005 1.91629 A22 1.92603 -0.00005 0.00003 0.00015 0.00018 1.92620 A23 1.86472 0.00013 0.00002 0.00026 0.00028 1.86500 A24 1.90097 0.00010 0.00027 0.00022 0.00049 1.90146 A25 1.92921 -0.00018 -0.00047 -0.00042 -0.00089 1.92832 A26 1.92666 -0.00002 0.00006 -0.00018 -0.00012 1.92654 A27 1.94098 -0.00002 -0.00017 -0.00011 -0.00028 1.94070 A28 1.92477 -0.00003 -0.00006 -0.00011 -0.00017 1.92460 A29 1.87929 0.00002 0.00009 0.00006 0.00015 1.87944 A30 1.92365 0.00003 0.00022 0.00010 0.00031 1.92396 A31 1.90471 -0.00001 -0.00002 -0.00002 -0.00005 1.90467 A32 1.88906 0.00001 -0.00005 0.00008 0.00003 1.88909 A33 1.92638 -0.00007 0.00004 -0.00027 -0.00023 1.92615 A34 1.93188 0.00000 -0.00004 0.00007 0.00004 1.93191 A35 1.93132 0.00004 -0.00003 0.00012 0.00008 1.93141 A36 1.89340 0.00003 0.00002 0.00006 0.00008 1.89348 A37 1.89117 0.00000 0.00003 -0.00005 -0.00002 1.89115 A38 1.88849 -0.00001 -0.00002 0.00008 0.00006 1.88855 A39 1.98749 0.00001 -0.00002 0.00001 -0.00001 1.98748 A40 2.14141 0.00011 -0.00002 0.00020 0.00017 2.14158 A41 2.15427 -0.00012 0.00005 -0.00020 -0.00016 2.15412 A42 1.93234 -0.00004 -0.00002 -0.00008 -0.00009 1.93225 A43 2.10131 0.00003 0.00000 0.00009 0.00009 2.10140 A44 2.24941 0.00001 0.00001 -0.00000 0.00001 2.24942 A45 1.99111 0.00005 0.00004 0.00009 0.00013 1.99124 A46 2.08870 -0.00004 -0.00003 -0.00004 -0.00008 2.08862 A47 2.20336 -0.00001 -0.00001 -0.00005 -0.00006 2.20330 A48 2.11579 -0.00003 0.00000 -0.00009 -0.00008 2.11571 A49 2.09689 -0.00000 -0.00004 0.00004 -0.00000 2.09689 A50 2.07050 0.00003 0.00004 0.00005 0.00009 2.07059 A51 2.11128 -0.00002 -0.00001 -0.00002 -0.00003 2.11125 A52 2.09724 0.00001 -0.00000 -0.00001 -0.00002 2.09722 A53 2.07461 0.00001 0.00002 0.00003 0.00005 2.07466 A54 2.09227 -0.00001 -0.00005 -0.00002 -0.00007 2.09220 A55 2.09992 0.00000 -0.00001 0.00002 0.00001 2.09994 A56 2.09098 0.00001 0.00005 0.00000 0.00006 2.09103 A57 2.09639 -0.00001 -0.00004 -0.00002 -0.00005 2.09634 A58 2.09771 -0.00002 -0.00004 -0.00002 -0.00006 2.09765 A59 2.08908 0.00003 0.00008 0.00004 0.00012 2.08919 A60 2.09238 -0.00001 -0.00005 -0.00000 -0.00005 2.09232 A61 2.09077 0.00001 0.00004 0.00001 0.00005 2.09082 A62 2.10004 -0.00000 0.00001 -0.00001 0.00000 2.10004 A63 2.11085 -0.00002 -0.00001 -0.00005 -0.00005 2.11080 A64 2.08062 0.00002 -0.00002 0.00006 0.00004 2.08066 A65 2.09170 -0.00000 0.00003 -0.00001 0.00002 2.09171 A66 2.10571 0.00029 0.00002 0.00031 0.00033 2.10605 A67 2.13553 -0.00031 -0.00001 -0.00032 -0.00033 2.13520 A68 2.04172 0.00002 -0.00001 0.00000 -0.00001 2.04171 A69 2.09212 -0.00001 0.00004 0.00003 0.00007 2.09219 A70 2.09016 0.00000 -0.00002 -0.00005 -0.00007 2.09009 A71 2.10090 0.00001 -0.00002 0.00002 -0.00001 2.10090 A72 2.06868 0.00004 0.00003 0.00010 0.00013 2.06880 A73 2.07478 0.00002 0.00004 0.00003 0.00007 2.07485 A74 2.13973 -0.00006 -0.00007 -0.00013 -0.00020 2.13953 A75 2.06153 0.00002 0.00005 0.00006 0.00011 2.06163 A76 2.10168 -0.00003 -0.00005 -0.00012 -0.00017 2.10152 A77 2.11997 0.00001 0.00000 0.00006 0.00006 2.12003 A78 2.08000 -0.00001 -0.00001 -0.00002 -0.00003 2.07997 A79 2.11978 0.00003 0.00001 0.00010 0.00011 2.11989 A80 2.08339 -0.00002 0.00000 -0.00008 -0.00008 2.08331 A81 2.07697 -0.00015 0.00003 -0.00015 -0.00012 2.07685 A82 2.05468 0.00010 -0.00003 0.00009 0.00006 2.05474 A83 2.15125 0.00005 0.00000 0.00006 0.00006 2.15131 A84 3.14154 -0.00001 -0.00024 0.00017 -0.00006 3.14148 A85 3.14662 -0.00034 -0.00185 -0.00485 -0.00670 3.13992 D1 0.00169 -0.00007 -0.00071 -0.00105 -0.00177 -0.00008 D2 3.13803 -0.00004 0.00005 -0.00043 -0.00038 3.13765 D3 0.00338 0.00006 0.00068 0.00098 0.00166 0.00504 D4 -3.12307 0.00003 0.00054 0.00062 0.00116 -3.12191 D5 1.23679 0.00007 0.00009 -0.00058 -0.00049 1.23630 D6 -0.85877 -0.00003 -0.00031 -0.00093 -0.00124 -0.86001 D7 -2.95378 -0.00006 -0.00041 -0.00095 -0.00137 -2.95515 D8 0.01017 0.00004 0.00004 0.00038 0.00042 0.01059 D9 3.03816 0.00005 0.00072 0.00065 0.00138 3.03953 D10 -0.01299 -0.00001 0.00011 -0.00002 0.00009 -0.01290 D11 -3.13493 -0.00003 -0.00017 -0.00065 -0.00082 -3.13574 D12 -3.03138 -0.00003 -0.00058 -0.00036 -0.00094 -3.03232 D13 0.12987 -0.00006 -0.00087 -0.00098 -0.00185 0.12802 D14 -1.33346 -0.00005 -0.00389 -0.00071 -0.00460 -1.33806 D15 2.81256 0.00002 -0.00378 -0.00051 -0.00428 2.80828 D16 0.77548 -0.00006 -0.00382 -0.00088 -0.00470 0.77078 D17 1.67188 -0.00004 -0.00310 -0.00037 -0.00347 1.66841 D18 -0.46528 0.00003 -0.00299 -0.00017 -0.00316 -0.46844 D19 -2.50237 -0.00006 -0.00303 -0.00054 -0.00357 -2.50594 D20 -0.00455 -0.00006 -0.00019 -0.00064 -0.00083 -0.00538 D21 3.12604 0.00000 0.00004 0.00016 0.00020 3.12624 D22 -0.00282 0.00006 0.00026 0.00063 0.00088 -0.00193 D23 -3.13319 -0.00001 0.00002 -0.00018 -0.00016 -3.13334 D24 0.00932 -0.00003 -0.00021 -0.00033 -0.00054 0.00877 D25 3.13017 -0.00000 0.00009 0.00032 0.00040 3.13057 D26 -0.00629 0.00005 0.00054 0.00082 0.00135 -0.00494 D27 3.14060 0.00002 -0.00024 0.00019 -0.00005 3.14055 D28 0.00906 0.00000 0.00000 -0.00004 -0.00003 0.00903 D29 -3.13898 -0.00001 -0.00031 -0.00021 -0.00052 -3.13950 D30 1.23144 0.00004 -0.00311 0.00099 -0.00212 1.22933 D31 -2.94101 0.00004 -0.00285 0.00129 -0.00156 -2.94257 D32 -0.82141 -0.00002 -0.00290 0.00094 -0.00195 -0.82336 D33 -2.94784 -0.00001 -0.00303 0.00080 -0.00223 -2.95007 D34 -0.83711 -0.00001 -0.00277 0.00110 -0.00167 -0.83878 D35 1.28249 -0.00007 -0.00282 0.00076 -0.00206 1.28043 D36 -0.86759 0.00002 -0.00287 0.00097 -0.00189 -0.86949 D37 1.24314 0.00002 -0.00261 0.00127 -0.00134 1.24180 D38 -2.92045 -0.00004 -0.00265 0.00093 -0.00173 -2.92218 D39 -0.99637 -0.00003 -0.00035 0.00077 0.00042 -0.99595 D40 1.14319 -0.00002 -0.00023 0.00075 0.00052 1.14371 D41 -3.08230 -0.00002 -0.00027 0.00082 0.00055 -3.08175 D42 -3.10110 -0.00006 -0.00064 0.00058 -0.00006 -3.10116 D43 -0.96154 -0.00006 -0.00052 0.00056 0.00004 -0.96150 D44 1.09616 -0.00006 -0.00056 0.00063 0.00007 1.09623 D45 1.06093 0.00010 -0.00027 0.00108 0.00081 1.06174 D46 -3.08269 0.00010 -0.00015 0.00105 0.00090 -3.08179 D47 -1.02500 0.00010 -0.00019 0.00113 0.00093 -1.02406 D48 0.02414 0.00000 -0.00039 -0.00076 -0.00116 0.02299 D49 -3.09430 0.00001 -0.00030 -0.00022 -0.00052 -3.09482 D50 2.10839 -0.00001 -0.00055 -0.00088 -0.00143 2.10696 D51 -1.01006 0.00000 -0.00045 -0.00034 -0.00079 -1.01085 D52 -2.07047 -0.00000 -0.00048 -0.00100 -0.00147 -2.07194 D53 1.09427 0.00000 -0.00038 -0.00046 -0.00084 1.09344 D54 1.02666 -0.00002 0.00006 -0.00157 -0.00150 1.02516 D55 3.12308 -0.00004 0.00009 -0.00162 -0.00153 3.12154 D56 -1.06661 -0.00001 0.00002 -0.00140 -0.00138 -1.06799 D57 -1.11355 0.00001 0.00011 -0.00142 -0.00132 -1.11487 D58 0.98286 -0.00000 0.00014 -0.00148 -0.00135 0.98152 D59 3.07636 0.00002 0.00007 -0.00126 -0.00119 3.07517 D60 3.09737 -0.00002 0.00005 -0.00157 -0.00152 3.09585 D61 -1.08940 -0.00003 0.00008 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0.00003 0.00002 0.00005 -0.00380 D80 3.12673 -0.00000 0.00009 -0.00006 0.00003 3.12677 D81 -3.13911 -0.00000 -0.00001 -0.00004 -0.00006 -3.13917 D82 -0.00365 0.00000 -0.00002 0.00003 0.00001 -0.00365 D83 0.00261 -0.00000 -0.00005 -0.00006 -0.00011 0.00250 D84 3.13807 0.00000 -0.00005 0.00001 -0.00004 3.13803 D85 0.00267 -0.00001 -0.00002 -0.00007 -0.00008 0.00259 D86 3.13894 0.00000 0.00004 0.00003 0.00007 3.13901 D87 -3.12805 -0.00000 -0.00008 0.00001 -0.00007 -3.12811 D88 0.00822 0.00000 -0.00003 0.00011 0.00008 0.00831 D89 3.13934 0.00002 0.00009 0.00027 0.00036 3.13970 D90 -0.00021 0.00001 0.00003 0.00015 0.00018 -0.00004 D91 0.00304 0.00001 0.00003 0.00018 0.00021 0.00325 D92 -3.13651 0.00000 -0.00003 0.00005 0.00003 -3.13649 D93 -3.14055 -0.00002 -0.00011 -0.00031 -0.00042 -3.14097 D94 0.00289 -0.00001 -0.00006 -0.00024 -0.00030 0.00259 D95 -0.00100 -0.00001 -0.00005 -0.00018 -0.00023 -0.00123 D96 -3.14075 -0.00001 -0.00000 -0.00011 -0.00012 -3.14086 D97 -0.00023 0.00001 0.00006 0.00014 0.00020 -0.00003 D98 -3.13565 0.00001 0.00007 0.00007 0.00014 -3.13551 D99 3.13951 0.00000 0.00001 0.00007 0.00008 3.13959 D100 0.00409 -0.00000 0.00002 -0.00000 0.00002 0.00411 D101 -3.12545 0.00001 0.00025 0.00037 0.00062 -3.12483 D102 0.01401 0.00001 0.00026 0.00033 0.00059 0.01460 D103 -0.00580 -0.00000 0.00016 -0.00014 0.00001 -0.00579 D104 3.13366 -0.00000 0.00017 -0.00019 -0.00002 3.13364 D105 0.00951 -0.00002 -0.00050 -0.00025 -0.00075 0.00875 D106 3.12483 0.00000 -0.00028 -0.00030 -0.00059 3.12424 D107 -3.10974 -0.00002 -0.00041 0.00027 -0.00014 -3.10988 D108 0.00559 0.00001 -0.00019 0.00021 0.00002 0.00561 D109 -3.14107 -0.00000 -0.00000 -0.00008 -0.00008 -3.14115 D110 0.00124 0.00000 0.00000 0.00002 0.00002 0.00126 D111 0.00267 -0.00000 -0.00002 -0.00003 -0.00005 0.00262 D112 -3.13820 -0.00000 -0.00001 0.00006 0.00005 -3.13815 D113 -3.13699 0.00000 -0.00013 0.00015 0.00002 -3.13697 D114 0.00004 0.00001 -0.00002 0.00014 0.00012 0.00016 D115 0.00388 -0.00000 -0.00013 0.00005 -0.00008 0.00380 D116 3.14091 0.00000 -0.00003 0.00004 0.00002 3.14093 D117 -0.00415 0.00000 0.00010 0.00001 0.00011 -0.00404 D118 3.13227 0.00001 0.00016 -0.00001 0.00015 3.13242 D119 -3.14113 -0.00000 -0.00001 0.00002 0.00001 -3.14112 D120 -0.00470 0.00000 0.00005 0.00000 0.00005 -0.00465 D121 3.11506 0.00002 0.00028 -0.00021 0.00007 3.11513 D122 -0.00058 -0.00001 0.00006 -0.00015 -0.00009 -0.00067 D123 -0.02148 0.00001 0.00022 -0.00019 0.00004 -0.02144 D124 -3.13712 -0.00001 0.00001 -0.00013 -0.00012 -3.13724 Item Value Threshold Converged? Maximum Force 0.000336 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.020363 0.000006 NO RMS Displacement 0.003082 0.000004 NO Predicted change in Energy=-2.980679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888037 8.122446 6.737060 2 9 0 -1.791331 10.949195 2.997037 3 9 0 2.397862 9.334186 -0.053468 4 8 0 1.185836 8.323619 4.473461 5 7 0 1.083340 11.294436 4.953574 6 7 0 2.377263 11.063731 5.298709 7 7 0 2.191843 12.991684 4.101695 8 7 0 -0.464436 7.303536 6.527944 9 7 0 3.547439 3.956027 12.090899 10 6 0 2.989174 12.113089 4.765093 11 6 0 0.998841 12.435037 4.238168 12 6 0 0.042499 10.326654 5.221941 13 6 0 0.057650 9.134428 4.229155 14 6 0 -1.256975 8.306508 4.409736 15 6 0 -1.269865 7.083730 3.493829 16 6 0 -1.413023 7.884466 5.840977 17 6 0 -2.155482 7.391378 8.100996 18 6 0 -0.861928 7.019697 7.817584 19 6 0 2.794496 4.477273 11.363722 20 6 0 0.072607 6.369204 8.737141 21 6 0 -0.237983 6.207735 10.097167 22 6 0 0.647501 5.588131 10.960845 23 6 0 1.878548 5.113571 10.478947 24 6 0 2.201869 5.271621 9.122567 25 6 0 1.306473 5.892199 8.267643 26 6 0 0.175834 9.634553 2.799457 27 6 0 1.248558 9.245695 1.995592 28 6 0 1.350777 9.727878 0.699580 29 6 0 0.420626 10.597406 0.150823 30 6 0 -0.650093 10.997663 0.943358 31 6 0 -0.750066 10.514140 2.237525 32 1 0 4.056866 12.250052 4.869735 33 1 0 0.058115 12.815127 3.862846 34 1 0 1.018433 7.872138 5.320597 35 1 0 -2.097933 8.957342 4.150936 36 1 0 -2.712115 7.264471 9.018294 37 1 0 -1.179187 6.579560 10.489484 38 1 0 0.397865 5.471130 12.009872 39 1 0 3.151918 4.905074 8.748639 40 1 0 1.554519 6.008984 7.218349 41 1 0 1.997561 8.570282 2.388998 42 1 0 0.535523 10.952984 -0.866435 43 1 0 -1.403946 11.682306 0.572022 44 1 0 -0.912911 10.853440 5.180479 45 1 0 0.182950 9.948987 6.237418 46 1 0 -0.410829 6.442234 3.704083 47 1 0 -2.181741 6.500816 3.641142 48 1 0 -1.224263 7.387166 2.444742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.814669 0.000000 3 F 8.690242 5.427999 0.000000 4 O 4.664847 4.235209 4.794094 0.000000 5 N 5.386481 3.494419 5.535433 3.011107 0.000000 6 N 6.200274 4.763191 5.624727 3.099798 1.358889 7 N 7.513974 4.610608 5.539415 4.789685 2.198892 8 N 2.566746 5.245835 7.458638 2.825751 4.560870 9 N 9.350829 12.653268 13.331608 9.092766 10.529265 10 C 7.372618 5.228183 5.593790 4.206799 2.082767 11 C 6.320658 3.396055 5.476374 4.122388 1.349043 12 C 3.967639 2.949692 5.861968 2.424787 1.446365 13 C 3.998846 2.868837 4.884399 1.410638 2.498491 14 C 2.847926 3.043854 5.859535 2.443702 3.834129 15 C 3.770406 3.931990 5.576746 2.920184 5.039690 16 C 1.742202 4.198056 7.167218 2.969347 4.318241 17 C 1.712139 6.232260 9.539535 5.019212 5.969094 18 C 2.547295 6.288277 8.828168 4.132398 5.500910 19 C 8.184405 11.528964 12.413668 8.053438 9.512716 20 C 3.979899 7.576237 9.564138 4.820579 6.292445 21 C 4.688200 8.677913 10.943389 6.174973 7.353704 22 C 6.063262 9.905106 11.764853 7.061080 8.296937 23 C 6.765751 10.173568 11.358479 6.844715 8.328577 24 C 6.302777 9.257570 10.037054 5.653424 7.409852 25 C 4.991053 7.934033 9.070793 4.508012 6.341688 26 C 5.213299 2.374249 3.628610 2.353920 2.866879 27 C 6.391762 3.625705 2.351038 2.644615 3.601985 28 C 7.549578 4.079555 1.348504 4.030053 4.541156 29 C 7.775037 3.621801 2.355191 4.943769 4.898108 30 C 6.844139 2.349973 3.612596 4.794035 4.378892 31 C 5.526023 1.360281 4.068217 3.680422 3.368555 32 H 8.291907 6.276993 5.957558 4.880238 3.124434 33 H 6.241969 2.766185 5.738369 4.671001 2.133841 34 H 4.162876 4.770952 5.737681 0.974422 3.442534 35 H 2.830080 2.322276 6.166944 3.359876 4.028242 36 H 2.443583 7.119028 10.615670 6.080405 6.867900 37 H 4.402426 8.695125 11.468962 6.695343 7.615470 38 H 6.754938 10.771860 12.823704 8.096610 9.174536 39 H 7.132952 9.697837 9.882445 5.816277 7.713979 40 H 4.943144 7.308890 8.040369 3.609415 5.769508 41 H 6.555553 4.514936 2.590257 2.250495 3.851476 42 H 8.806011 4.510064 2.598024 5.987566 5.855698 43 H 7.272057 2.562853 4.512056 5.762722 5.053220 44 H 3.712464 2.355464 6.376798 3.362232 2.056935 45 H 3.607888 3.924063 6.697691 2.599836 2.066202 46 H 4.261294 4.766382 5.511018 2.584742 5.228540 47 H 3.565564 4.511692 6.530765 3.918666 5.946598 48 H 4.661843 3.648924 4.811624 3.286521 5.185174 6 7 8 9 10 6 N 0.000000 7 N 2.276889 0.000000 8 N 4.870866 6.730344 0.000000 9 N 9.900637 12.137055 7.632000 0.000000 10 C 1.326775 1.359324 6.177933 10.978011 0.000000 11 C 2.214786 1.323531 5.806596 11.834456 2.083921 12 C 2.449551 3.602362 3.331947 10.002604 3.476054 13 C 3.201057 4.410153 2.984823 10.039994 4.213489 14 C 4.647606 5.825814 2.474041 10.050341 5.713678 15 C 5.692060 6.874361 3.146885 10.339176 6.711928 16 C 4.976751 6.488747 1.307371 8.893837 6.198235 17 C 6.471844 8.139844 2.311243 7.761718 7.738881 18 C 5.761189 7.667984 1.379035 6.862201 7.077523 19 C 8.963252 11.206936 6.480212 1.169362 10.093834 20 C 6.258820 8.356778 2.458036 5.398664 7.568073 21 C 7.310636 9.373990 3.740509 4.834726 8.585963 22 C 8.064369 10.210069 4.881560 3.514318 9.297625 23 C 7.904934 10.140619 5.088806 2.592970 9.103563 24 C 6.942707 9.209159 4.239095 3.514590 8.149423 25 C 6.058540 8.278990 2.855616 4.836112 7.334767 26 C 3.624238 4.126796 4.443557 11.399310 4.233408 27 C 3.935710 4.399760 5.220013 11.626721 4.349923 28 C 4.897976 4.788968 6.568277 12.957690 4.990188 29 C 5.526900 4.947643 7.231915 14.016072 5.494199 30 C 5.304558 4.693380 6.698406 13.837325 5.393895 31 C 4.410565 4.274129 5.366307 12.592313 4.788230 32 H 2.100581 2.149003 6.903611 11.008886 1.081515 33 H 3.241534 2.154302 6.144383 12.584113 3.146111 34 H 3.468885 5.391879 1.994968 8.220023 4.709360 35 H 5.077563 5.889017 3.324688 10.951090 6.017856 36 H 7.360126 9.001262 3.354911 7.718078 8.608339 37 H 7.726595 9.658314 4.090087 5.638124 8.986870 38 H 8.957395 11.059672 5.844041 3.495986 10.164513 39 H 7.101490 9.375985 4.874641 3.496831 8.237148 40 H 5.469223 7.673188 2.495737 5.650495 6.733261 41 H 3.850699 4.745511 4.979654 10.854508 4.379567 42 H 6.435314 5.619787 8.306336 15.030686 6.251428 43 H 6.084550 5.206031 7.451799 14.727393 6.088261 44 H 3.299007 3.921143 3.823429 10.734194 4.121350 45 H 2.634167 4.225514 2.738964 9.027657 3.837443 46 H 5.628013 7.058845 2.952779 9.601447 6.696593 47 H 6.659748 7.840390 3.453566 10.521304 7.713575 48 H 5.885002 6.769483 4.154139 11.295583 6.743250 11 12 13 14 15 11 C 0.000000 12 C 2.515487 0.000000 13 C 3.432192 1.551534 0.000000 14 C 4.707748 2.535606 1.564065 0.000000 15 C 5.859825 3.901952 2.551149 1.527821 0.000000 16 C 5.393865 2.909645 2.514608 1.500307 2.484104 17 C 7.092932 4.662180 4.788249 3.907708 4.701591 18 C 6.752821 4.300154 4.265505 3.664066 4.343429 19 C 10.831616 8.916851 8.948825 8.912654 9.232978 20 C 7.608744 5.293293 5.288537 4.924162 5.459405 21 C 8.639264 6.388427 6.564030 6.147363 6.740639 22 C 9.601976 7.466904 7.631500 7.343952 7.852989 23 C 9.660490 7.627806 7.651330 7.540668 7.911126 24 C 8.753237 6.740261 6.592756 6.586723 6.857067 25 C 7.690256 5.526149 5.327381 5.223371 5.553969 26 C 3.254219 2.522936 1.519252 2.531727 3.013121 27 C 3.906841 3.610038 2.533662 3.603867 3.641601 28 C 4.469248 4.745722 3.805557 4.752465 4.654794 29 C 4.518585 5.092398 4.347971 5.118681 5.136085 30 C 3.954845 4.385910 3.843046 4.430168 4.712524 31 C 3.278886 3.093549 2.553938 3.138326 3.690013 32 H 3.128037 4.465272 5.109911 6.633253 7.547057 33 H 1.081804 2.835468 3.698883 4.728234 5.894796 34 H 4.689572 2.643262 1.925546 2.489143 3.032322 35 H 4.657465 2.757448 2.164259 1.094427 2.151257 36 H 7.959620 5.601532 5.839879 4.943893 5.712483 37 H 8.837951 6.578773 6.873779 6.320739 7.014386 38 H 10.452587 8.353348 8.606687 8.278886 8.826370 39 H 9.037723 7.176324 6.920092 7.059333 7.204981 40 H 7.105239 4.991406 4.576494 4.590363 4.796278 41 H 4.399228 3.864282 2.732708 3.839918 3.755871 42 H 5.335552 6.140332 5.431440 6.168862 6.102659 43 H 4.447540 5.054872 4.690689 5.113282 5.449938 44 H 2.654090 1.091801 2.191348 2.683148 4.145228 45 H 3.292890 1.092499 2.170790 2.848078 4.224648 46 H 6.179491 4.195011 2.782639 2.165509 1.092551 47 H 6.759255 4.699277 3.506642 2.169436 1.092249 48 H 5.799963 4.237701 2.807197 2.169668 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.429417 0.000000 18 C 2.226771 1.375410 0.000000 19 C 7.733880 6.606033 5.692841 0.000000 20 C 3.590387 2.532568 1.463584 4.229304 0.000000 21 C 4.723060 3.010400 2.499016 3.714107 1.404354 22 C 5.977621 4.391713 3.769329 2.450695 2.425992 23 C 6.326378 5.207346 4.269235 1.423609 2.805695 24 C 5.537439 4.952119 3.761063 2.450505 2.426314 25 C 4.153732 3.776300 2.485109 3.715096 1.403705 26 C 3.852027 6.210731 5.752914 10.334484 6.777112 27 C 4.870722 7.232007 6.580639 10.624953 7.423310 28 C 6.121333 8.516692 7.930719 11.974018 8.804362 29 C 6.565071 8.950989 8.557113 12.993090 9.577247 30 C 5.853266 8.154953 7.945066 12.765761 9.093292 31 C 4.509940 6.790223 6.584885 11.501963 7.752566 32 H 7.065503 8.522970 7.761505 10.206936 8.087986 33 H 5.512592 7.230420 7.076260 11.544295 8.081391 34 H 2.486549 4.246820 3.239963 7.155338 3.850476 35 H 2.115751 4.249533 4.327411 9.799549 5.695873 36 H 3.488177 1.080454 2.219192 6.602445 2.938576 37 H 4.833847 2.705009 2.726430 4.579744 2.163781 38 H 6.867225 5.048391 4.643319 2.673781 3.409267 39 H 6.178184 5.896579 4.631355 2.673840 3.409687 40 H 3.771060 4.056376 2.686976 4.589967 2.152336 41 H 4.900876 7.159923 6.328550 9.896135 6.989214 42 H 7.629024 10.017053 9.635134 14.021930 10.651478 43 H 6.495041 8.698409 8.633185 13.638189 9.852838 44 H 3.082398 4.696730 4.653441 9.624597 5.807707 45 H 2.639421 3.934787 3.488472 7.939699 4.367566 46 H 2.765997 4.824679 4.178259 8.532599 5.056749 47 H 2.710108 4.547976 4.410648 9.407226 5.573922 48 H 3.437637 5.732399 5.397570 10.206180 6.504799 21 22 23 24 25 21 C 0.000000 22 C 1.383449 0.000000 23 C 2.413018 1.404603 0.000000 24 C 2.789092 2.428066 1.403312 0.000000 25 C 2.414967 2.789272 2.413171 1.384827 0.000000 26 C 8.072849 9.121636 9.072655 7.944917 6.721950 27 C 8.779209 9.701278 9.457200 8.215584 7.112517 28 C 10.160227 11.087184 10.826190 9.567094 8.484691 29 C 10.891865 11.916412 11.784232 10.584375 9.423718 30 C 10.339509 11.458482 11.486688 10.383674 9.139970 31 C 8.976709 10.115090 10.197881 9.143397 7.871087 32 H 9.070908 9.649175 9.334757 8.380100 7.715746 33 H 9.089118 10.146844 10.315073 9.442713 8.299854 34 H 5.211951 6.096447 5.912534 4.755857 3.562050 35 H 6.810096 8.078604 8.404207 7.535910 6.158925 36 H 2.898618 4.227368 5.275800 5.303731 4.312269 37 H 1.085371 2.131173 3.391014 3.874365 3.404049 38 H 2.146004 1.084650 2.159630 3.410391 3.873906 39 H 3.873872 3.410649 2.158450 1.084791 2.147426 40 H 3.397081 3.873767 3.396801 2.142150 1.084519 41 H 8.366311 9.175644 8.798312 7.500923 6.496783 42 H 11.971477 12.987637 12.830438 11.611836 10.470782 43 H 11.048021 12.217816 12.331675 11.278767 10.004713 44 H 6.797935 7.973142 8.295306 7.509901 6.250613 45 H 5.391828 6.445435 6.651832 5.854730 4.673505 46 H 6.399717 7.383098 7.273608 6.128335 4.906908 47 H 6.748654 7.900357 8.072543 7.125515 5.826024 48 H 7.805345 8.903035 8.907588 7.797901 6.522709 26 27 28 29 30 26 C 0.000000 27 C 1.395761 0.000000 28 C 2.408046 1.386578 0.000000 29 C 2.828829 2.432236 1.386504 0.000000 30 C 2.446493 2.789528 2.382281 1.390955 0.000000 31 C 1.395253 2.379492 2.719747 2.394113 1.385156 32 H 5.117548 5.017315 5.574449 6.182363 6.256227 33 H 3.355697 4.200553 4.605251 4.339218 3.511146 34 H 3.189393 3.604896 4.990794 5.874609 5.631439 35 H 2.730408 3.990947 4.939553 5.003385 4.067887 36 H 7.254755 8.302440 9.580004 9.977703 9.131990 37 H 8.384842 9.227590 10.590319 11.206713 10.532241 38 H 10.110150 10.735773 12.122321 12.919608 12.414045 39 H 8.161974 8.250297 9.554628 10.667008 10.606476 40 H 5.879807 6.152000 7.507732 8.502309 8.314009 41 H 2.149382 1.082569 2.147672 3.406668 3.871967 42 H 3.912340 3.407999 2.148936 1.083721 2.164031 43 H 3.413277 3.872907 3.380023 2.164135 1.083938 44 H 2.887960 4.171366 5.144864 5.209732 4.247713 45 H 3.452317 4.429811 5.663953 6.125649 5.460838 46 H 3.369484 3.678573 4.788084 5.530139 5.332052 47 H 4.010848 4.691391 5.616529 5.978018 5.463114 48 H 2.671487 3.125813 3.892987 4.274736 3.952152 31 32 33 34 35 31 C 0.000000 32 H 5.748784 0.000000 33 H 2.930762 4.162109 0.000000 34 H 4.428667 5.348035 5.242175 0.000000 35 H 2.810962 7.017134 4.428775 3.501073 0.000000 36 H 7.771023 9.374736 8.066139 5.287647 5.189817 37 H 9.152043 9.547372 9.182895 5.763479 6.831920 38 H 11.056603 10.503506 10.973777 7.134168 8.952405 39 H 9.438310 8.355449 9.798548 5.010659 8.069739 40 H 7.100433 7.122406 7.734483 2.712968 5.607339 41 H 3.369122 4.892392 4.894119 3.168654 4.475189 42 H 3.388199 6.854625 5.105056 6.928505 6.007636 43 H 2.136837 6.972312 3.774974 6.552424 4.551447 44 H 2.966921 5.171632 2.554852 3.554980 2.461589 45 H 4.145969 4.708788 3.724102 2.419069 3.246413 46 H 4.341231 7.419555 6.392096 2.588539 3.061334 47 H 4.486268 8.572244 6.703480 3.865515 2.510266 48 H 3.169506 7.577504 5.754848 3.679053 2.477872 36 37 38 39 40 36 H 0.000000 37 H 2.232347 0.000000 38 H 4.673071 2.455054 0.000000 39 H 6.326639 4.959124 4.305911 0.000000 40 H 4.797939 4.301050 4.958410 2.472264 0.000000 41 H 8.236125 8.925950 10.233523 7.430432 5.484448 42 H 11.039028 12.289181 13.995319 11.656431 9.531276 43 H 9.621230 11.155473 13.139621 11.556117 9.225658 44 H 5.553976 6.820740 8.793635 8.039755 5.806021 45 H 4.829213 5.593615 7.308804 6.368835 4.285680 46 H 5.849173 6.830147 8.401379 6.364242 4.049737 47 H 5.456943 6.921784 8.817611 7.555186 5.195955 48 H 6.740945 8.085304 9.889096 8.065412 5.692833 41 42 43 44 45 41 H 0.000000 42 H 4.290998 0.000000 43 H 4.955436 2.522421 0.000000 44 H 4.634223 6.218765 4.708079 0.000000 45 H 4.472581 7.183108 6.133461 1.770895 0.000000 46 H 3.472518 6.490923 6.185017 4.678736 4.366656 47 H 4.828781 6.893735 6.072257 4.787987 4.921616 48 H 3.432641 5.174533 4.689093 4.426765 4.788275 46 47 48 46 H 0.000000 47 H 1.772998 0.000000 48 H 1.772149 1.770242 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418464 0.0696605 0.0646254 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8870233840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.001352 0.000390 0.000170 Rot= 1.000000 -0.000004 -0.000033 0.000017 Ang= -0.00 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= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 893 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2740 392. Error on total polarization charges = 0.01018 SCF Done: E(RM06L) = -1795.28976644 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015017 -0.000027434 -0.000027628 2 9 -0.000044082 0.000002534 0.000043995 3 9 -0.000111274 0.000045978 0.000070180 4 8 -0.000048825 -0.000004707 0.000083165 5 7 -0.000050914 -0.000241432 -0.000028132 6 7 -0.000026358 0.000104477 -0.000038820 7 7 -0.000057398 -0.000107632 0.000071789 8 7 0.000016288 0.000013618 -0.000013781 9 7 -0.000047954 -0.000043923 -0.000034853 10 6 0.000109906 0.000045572 -0.000016265 11 6 0.000012851 0.000105858 -0.000024404 12 6 0.000014190 0.000143783 0.000041270 13 6 -0.000066351 -0.000124349 0.000056491 14 6 0.000138365 0.000111616 0.000012609 15 6 -0.000058388 -0.000050691 -0.000035758 16 6 -0.000034948 0.000008552 0.000028923 17 6 0.000021829 0.000007635 0.000057073 18 6 -0.000017433 -0.000003981 -0.000037001 19 6 0.000077810 0.000095927 0.000036188 20 6 -0.000000707 -0.000002556 -0.000001872 21 6 0.000015764 -0.000005007 0.000024423 22 6 -0.000038596 0.000013514 -0.000027967 23 6 0.000003862 -0.000057500 -0.000005675 24 6 -0.000034383 0.000007846 -0.000008611 25 6 0.000023731 -0.000009740 -0.000006940 26 6 -0.000005766 0.000050273 -0.000068418 27 6 -0.000008456 0.000004025 0.000009368 28 6 0.000148963 -0.000060924 -0.000115573 29 6 -0.000046992 0.000025862 0.000025086 30 6 0.000011251 -0.000005879 -0.000012791 31 6 0.000071592 -0.000008952 -0.000025315 32 1 0.000012141 -0.000006853 0.000003310 33 1 -0.000005014 -0.000022251 -0.000011873 34 1 0.000011792 0.000010815 -0.000036432 35 1 0.000000831 0.000012911 -0.000012737 36 1 0.000001618 -0.000001636 0.000006416 37 1 0.000002217 0.000009769 0.000003373 38 1 0.000002822 -0.000005326 0.000009665 39 1 0.000012966 -0.000005147 -0.000007886 40 1 0.000008402 -0.000000350 -0.000000689 41 1 -0.000016876 0.000006685 0.000002314 42 1 0.000004598 -0.000005905 -0.000003719 43 1 -0.000012562 -0.000000617 0.000007590 44 1 -0.000011443 0.000002314 -0.000010148 45 1 0.000001273 -0.000034868 0.000005531 46 1 0.000023616 0.000015115 0.000008095 47 1 0.000015210 0.000000310 0.000008593 48 1 -0.000004149 -0.000007330 -0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241432 RMS 0.000048755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137245 RMS 0.000025811 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 DE= -2.95D-06 DEPred=-2.98D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 1.3584D-01 4.6695D-02 Trust test= 9.90D-01 RLast= 1.56D-02 DXMaxT set to 8.08D-02 ITU= 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00273 0.00380 0.00722 0.00901 Eigenvalues --- 0.00943 0.01187 0.01256 0.01440 0.01575 Eigenvalues --- 0.01718 0.01813 0.01864 0.02007 0.02048 Eigenvalues --- 0.02063 0.02122 0.02133 0.02154 0.02174 Eigenvalues --- 0.02176 0.02200 0.02207 0.02208 0.02219 Eigenvalues --- 0.02230 0.02240 0.02247 0.02255 0.02259 Eigenvalues --- 0.02355 0.02373 0.02422 0.02478 0.02693 Eigenvalues --- 0.02967 0.04301 0.04418 0.05014 0.05250 Eigenvalues --- 0.05457 0.05620 0.05637 0.05892 0.06838 Eigenvalues --- 0.07151 0.07889 0.08742 0.09671 0.12602 Eigenvalues --- 0.15324 0.15794 0.15972 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16010 0.16020 0.16125 0.16228 0.16875 Eigenvalues --- 0.18071 0.19320 0.20185 0.22044 0.22365 Eigenvalues --- 0.22925 0.23334 0.23503 0.23605 0.23731 Eigenvalues --- 0.23824 0.24492 0.24560 0.24948 0.24991 Eigenvalues --- 0.25009 0.25042 0.25114 0.25914 0.26445 Eigenvalues --- 0.29064 0.29249 0.29558 0.29963 0.30155 Eigenvalues --- 0.31936 0.33412 0.33929 0.34455 0.34524 Eigenvalues --- 0.34580 0.34717 0.34812 0.35218 0.35266 Eigenvalues --- 0.35395 0.35436 0.35454 0.35491 0.35531 Eigenvalues --- 0.35756 0.35870 0.35890 0.35982 0.36592 Eigenvalues --- 0.39051 0.40728 0.41461 0.42155 0.42291 Eigenvalues --- 0.43110 0.43687 0.45012 0.45205 0.46043 Eigenvalues --- 0.46306 0.46706 0.46889 0.47177 0.47628 Eigenvalues --- 0.47904 0.48243 0.48893 0.49733 0.51478 Eigenvalues --- 0.52374 0.53194 0.53619 0.55379 0.58720 Eigenvalues --- 0.62386 0.65455 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.39441246D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12658 -0.16108 0.19457 -0.16007 Iteration 1 RMS(Cart)= 0.00263956 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 0.00000 0.00002 0.00001 0.00003 3.29231 R2 3.23547 0.00003 -0.00001 0.00012 0.00011 3.23559 R3 2.57056 0.00006 -0.00008 0.00013 0.00005 2.57061 R4 2.54830 -0.00014 0.00007 -0.00030 -0.00022 2.54808 R5 2.66572 -0.00002 0.00004 -0.00009 -0.00005 2.66567 R6 1.84139 -0.00004 0.00004 -0.00009 -0.00005 1.84134 R7 2.56793 0.00002 0.00002 0.00000 0.00002 2.56794 R8 2.54932 0.00004 -0.00003 0.00011 0.00007 2.54939 R9 2.73323 -0.00008 0.00004 -0.00021 -0.00017 2.73307 R10 2.50724 0.00000 -0.00002 0.00000 -0.00001 2.50723 R11 2.56875 -0.00003 0.00001 -0.00005 -0.00005 2.56870 R12 2.50111 -0.00003 0.00002 -0.00012 -0.00010 2.50101 R13 2.47057 -0.00002 -0.00002 -0.00002 -0.00003 2.47054 R14 2.60600 -0.00002 0.00002 -0.00005 -0.00003 2.60597 R15 2.20977 -0.00003 -0.00000 -0.00002 -0.00003 2.20975 R16 2.04377 0.00001 -0.00000 0.00001 0.00001 2.04378 R17 2.04431 0.00000 0.00001 -0.00000 0.00001 2.04432 R18 2.93197 -0.00001 -0.00016 0.00007 -0.00009 2.93189 R19 2.06321 0.00001 0.00002 0.00004 0.00006 2.06326 R20 2.06452 0.00002 -0.00001 0.00002 0.00001 2.06454 R21 2.95565 -0.00012 -0.00011 -0.00032 -0.00043 2.95522 R22 2.87097 0.00008 -0.00006 0.00023 0.00018 2.87115 R23 2.88716 0.00005 0.00004 0.00017 0.00021 2.88737 R24 2.83517 -0.00000 0.00002 0.00004 0.00006 2.83523 R25 2.06817 0.00001 0.00000 0.00001 0.00001 2.06818 R26 2.06462 0.00001 0.00001 0.00002 0.00003 2.06466 R27 2.06405 -0.00001 0.00001 -0.00004 -0.00003 2.06402 R28 2.06555 0.00000 -0.00000 0.00001 0.00000 2.06555 R29 2.59915 -0.00000 -0.00001 -0.00001 -0.00002 2.59913 R30 2.04176 0.00000 -0.00001 0.00001 0.00000 2.04176 R31 2.76577 -0.00001 0.00000 0.00000 0.00000 2.76577 R32 2.69023 -0.00001 0.00002 -0.00003 -0.00001 2.69022 R33 2.65384 0.00001 -0.00001 0.00002 0.00001 2.65386 R34 2.65262 0.00002 -0.00003 0.00005 0.00002 2.65264 R35 2.61434 -0.00003 0.00002 -0.00006 -0.00004 2.61430 R36 2.05105 0.00000 0.00000 0.00001 0.00001 2.05106 R37 2.65431 0.00002 -0.00003 0.00006 0.00003 2.65434 R38 2.04969 0.00001 -0.00000 0.00003 0.00002 2.04971 R39 2.65187 0.00000 -0.00001 0.00001 -0.00000 2.65187 R40 2.61694 -0.00002 0.00002 -0.00005 -0.00003 2.61692 R41 2.04996 0.00001 -0.00001 0.00004 0.00003 2.04999 R42 2.04944 0.00000 -0.00000 -0.00000 -0.00000 2.04944 R43 2.63761 0.00000 -0.00000 0.00001 0.00000 2.63761 R44 2.63665 -0.00004 0.00006 -0.00013 -0.00007 2.63657 R45 2.62025 0.00004 -0.00002 0.00009 0.00006 2.62032 R46 2.04576 -0.00001 -0.00000 -0.00002 -0.00003 2.04573 R47 2.62011 0.00003 -0.00003 0.00009 0.00006 2.62017 R48 2.62852 -0.00001 0.00002 -0.00004 -0.00003 2.62850 R49 2.04793 0.00000 -0.00001 0.00001 0.00001 2.04794 R50 2.61757 -0.00001 0.00001 -0.00002 -0.00001 2.61756 R51 2.04835 0.00000 0.00000 0.00001 0.00001 2.04836 A1 1.55996 -0.00001 -0.00001 0.00001 -0.00000 1.55996 A2 1.85405 0.00002 -0.00002 0.00006 0.00003 1.85408 A3 1.91545 -0.00006 0.00003 -0.00014 -0.00011 1.91534 A4 2.12292 0.00009 -0.00020 0.00042 0.00022 2.12314 A5 2.23833 -0.00003 0.00020 -0.00018 0.00002 2.23834 A6 1.77494 0.00008 -0.00008 0.00022 0.00015 1.77509 A7 1.77885 0.00008 -0.00008 0.00023 0.00015 1.77900 A8 1.95381 -0.00000 0.00005 -0.00001 0.00004 1.95385 A9 2.02301 -0.00009 0.00010 -0.00026 -0.00016 2.02285 A10 2.11362 0.00003 -0.00004 0.00007 0.00003 2.11365 A11 2.14651 0.00005 -0.00006 0.00019 0.00013 2.14664 A12 1.93244 -0.00002 0.00003 -0.00005 -0.00002 1.93242 A13 2.13591 -0.00001 0.00012 -0.00013 -0.00001 2.13590 A14 2.21466 0.00002 -0.00015 0.00019 0.00004 2.21470 A15 1.96970 -0.00008 -0.00022 -0.00032 -0.00054 1.96916 A16 1.87532 0.00003 0.00017 0.00005 0.00022 1.87554 A17 1.88731 0.00004 -0.00021 0.00028 0.00007 1.88738 A18 1.93371 0.00001 -0.00002 -0.00001 -0.00003 1.93368 A19 1.90485 0.00000 0.00019 -0.00012 0.00007 1.90492 A20 1.89082 -0.00000 0.00009 0.00016 0.00024 1.89106 A21 1.91629 -0.00001 -0.00002 -0.00007 -0.00009 1.91621 A22 1.92620 -0.00002 0.00010 0.00002 0.00012 1.92633 A23 1.86500 0.00004 -0.00009 0.00025 0.00017 1.86517 A24 1.90146 0.00003 0.00013 0.00018 0.00030 1.90176 A25 1.92832 -0.00004 -0.00025 -0.00033 -0.00059 1.92773 A26 1.92654 0.00000 0.00013 -0.00005 0.00007 1.92662 A27 1.94070 0.00001 0.00000 -0.00007 -0.00007 1.94063 A28 1.92460 -0.00002 0.00029 -0.00011 0.00018 1.92478 A29 1.87944 0.00001 0.00001 0.00012 0.00013 1.87957 A30 1.92396 -0.00001 -0.00016 -0.00007 -0.00023 1.92373 A31 1.90467 -0.00000 -0.00006 0.00002 -0.00004 1.90463 A32 1.88909 0.00001 -0.00008 0.00013 0.00005 1.88914 A33 1.92615 -0.00004 0.00000 -0.00027 -0.00027 1.92588 A34 1.93191 0.00001 0.00001 0.00007 0.00008 1.93200 A35 1.93141 0.00002 0.00001 0.00010 0.00012 1.93152 A36 1.89348 0.00001 -0.00000 0.00006 0.00005 1.89353 A37 1.89115 0.00000 0.00000 -0.00004 -0.00004 1.89111 A38 1.88855 -0.00000 -0.00002 0.00009 0.00006 1.88861 A39 1.98748 0.00001 -0.00002 0.00000 -0.00002 1.98746 A40 2.14158 0.00007 -0.00018 0.00029 0.00010 2.14169 A41 2.15412 -0.00008 0.00021 -0.00029 -0.00008 2.15403 A42 1.93225 -0.00002 0.00004 -0.00008 -0.00004 1.93221 A43 2.10140 0.00001 -0.00000 0.00006 0.00006 2.10146 A44 2.24942 0.00001 -0.00004 0.00002 -0.00002 2.24940 A45 1.99124 0.00002 -0.00006 0.00008 0.00002 1.99125 A46 2.08862 -0.00002 0.00005 -0.00005 -0.00000 2.08862 A47 2.20330 -0.00000 0.00001 -0.00002 -0.00001 2.20329 A48 2.11571 -0.00001 0.00000 -0.00005 -0.00005 2.11566 A49 2.09689 0.00000 0.00003 0.00001 0.00004 2.09693 A50 2.07059 0.00001 -0.00003 0.00004 0.00001 2.07060 A51 2.11125 -0.00000 0.00001 -0.00001 0.00000 2.11125 A52 2.09722 0.00000 -0.00001 -0.00001 -0.00002 2.09721 A53 2.07466 0.00000 -0.00001 0.00002 0.00002 2.07468 A54 2.09220 0.00000 0.00002 -0.00001 0.00001 2.09221 A55 2.09994 0.00000 0.00000 0.00003 0.00003 2.09996 A56 2.09103 -0.00000 -0.00002 -0.00002 -0.00004 2.09100 A57 2.09634 0.00000 0.00002 0.00000 0.00003 2.09636 A58 2.09765 -0.00000 0.00001 -0.00001 0.00000 2.09765 A59 2.08919 -0.00000 -0.00003 0.00000 -0.00003 2.08917 A60 2.09232 0.00001 0.00001 0.00002 0.00004 2.09236 A61 2.09082 -0.00000 -0.00001 -0.00001 -0.00002 2.09080 A62 2.10004 -0.00000 -0.00001 -0.00001 -0.00002 2.10003 A63 2.11080 -0.00001 0.00002 -0.00004 -0.00003 2.11078 A64 2.08066 0.00001 0.00002 0.00005 0.00007 2.08072 A65 2.09171 -0.00000 -0.00003 -0.00001 -0.00004 2.09167 A66 2.10605 0.00007 -0.00010 0.00023 0.00013 2.10618 A67 2.13520 -0.00007 0.00007 -0.00024 -0.00017 2.13503 A68 2.04171 0.00000 0.00002 0.00001 0.00002 2.04173 A69 2.09219 0.00000 -0.00001 0.00003 0.00001 2.09221 A70 2.09009 -0.00001 0.00002 -0.00008 -0.00006 2.09003 A71 2.10090 0.00001 -0.00001 0.00005 0.00004 2.10094 A72 2.06880 0.00002 -0.00003 0.00010 0.00007 2.06888 A73 2.07485 0.00000 -0.00001 0.00002 0.00001 2.07486 A74 2.13953 -0.00003 0.00004 -0.00012 -0.00008 2.13945 A75 2.06163 0.00001 -0.00003 0.00007 0.00004 2.06167 A76 2.10152 -0.00002 0.00005 -0.00012 -0.00008 2.10144 A77 2.12003 0.00001 -0.00002 0.00005 0.00003 2.12006 A78 2.07997 -0.00000 0.00004 -0.00004 -0.00000 2.07997 A79 2.11989 0.00001 -0.00003 0.00010 0.00007 2.11997 A80 2.08331 -0.00001 -0.00001 -0.00006 -0.00007 2.08324 A81 2.07685 -0.00003 0.00008 -0.00012 -0.00004 2.07681 A82 2.05474 0.00001 -0.00003 0.00006 0.00004 2.05478 A83 2.15131 0.00002 -0.00005 0.00006 0.00000 2.15132 A84 3.14148 -0.00000 -0.00038 -0.00003 -0.00041 3.14106 A85 3.13992 0.00012 -0.00135 0.00398 0.00264 3.14255 D1 -0.00008 0.00002 -0.00046 0.00026 -0.00020 -0.00028 D2 3.13765 0.00001 -0.00096 0.00029 -0.00067 3.13698 D3 0.00504 -0.00002 0.00049 -0.00031 0.00019 0.00522 D4 -3.12191 -0.00000 0.00009 0.00013 0.00022 -3.12169 D5 1.23630 0.00002 -0.00009 0.00003 -0.00006 1.23624 D6 -0.86001 0.00000 -0.00030 -0.00016 -0.00046 -0.86047 D7 -2.95515 -0.00001 -0.00046 -0.00026 -0.00072 -2.95587 D8 0.01059 -0.00000 -0.00002 -0.00010 -0.00012 0.01047 D9 3.03953 0.00001 0.00024 0.00074 0.00098 3.04052 D10 -0.01290 0.00000 0.00011 0.00010 0.00021 -0.01269 D11 -3.13574 -0.00000 0.00030 -0.00029 0.00000 -3.13574 D12 -3.03232 -0.00002 -0.00014 -0.00086 -0.00100 -3.03333 D13 0.12802 -0.00003 0.00005 -0.00125 -0.00121 0.12681 D14 -1.33806 -0.00001 -0.00279 -0.00048 -0.00327 -1.34132 D15 2.80828 0.00000 -0.00275 -0.00029 -0.00304 2.80524 D16 0.77078 -0.00003 -0.00283 -0.00064 -0.00347 0.76731 D17 1.66841 0.00000 -0.00249 0.00054 -0.00195 1.66646 D18 -0.46844 0.00002 -0.00245 0.00073 -0.00172 -0.47016 D19 -2.50594 -0.00002 -0.00253 0.00038 -0.00215 -2.50809 D20 -0.00538 0.00000 -0.00007 0.00008 0.00000 -0.00538 D21 3.12624 0.00000 0.00001 0.00009 0.00010 3.12634 D22 -0.00193 -0.00000 0.00014 -0.00002 0.00012 -0.00182 D23 -3.13334 0.00000 0.00005 -0.00004 0.00001 -3.13333 D24 0.00877 0.00000 -0.00014 -0.00004 -0.00019 0.00859 D25 3.13057 0.00001 -0.00034 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-0.00001 -0.00061 0.00012 -0.00049 -0.96199 D44 1.09623 -0.00000 -0.00055 0.00029 -0.00026 1.09597 D45 1.06174 0.00003 -0.00045 0.00067 0.00022 1.06196 D46 -3.08179 0.00001 -0.00046 0.00045 -0.00000 -3.08179 D47 -1.02406 0.00002 -0.00039 0.00062 0.00023 -1.02384 D48 0.02299 0.00000 -0.00062 0.00042 -0.00020 0.02279 D49 -3.09482 0.00000 -0.00036 0.00079 0.00042 -3.09440 D50 2.10696 -0.00001 -0.00084 0.00030 -0.00053 2.10643 D51 -1.01085 -0.00001 -0.00058 0.00067 0.00009 -1.01075 D52 -2.07194 0.00000 -0.00076 0.00028 -0.00049 -2.07243 D53 1.09344 0.00000 -0.00050 0.00064 0.00014 1.09357 D54 1.02516 -0.00002 0.00003 -0.00175 -0.00172 1.02344 D55 3.12154 -0.00003 0.00003 -0.00181 -0.00178 3.11977 D56 -1.06799 -0.00001 0.00001 -0.00158 -0.00157 -1.06956 D57 -1.11487 0.00000 -0.00023 -0.00150 -0.00173 -1.11660 D58 0.98152 -0.00000 -0.00023 -0.00156 -0.00179 0.97973 D59 3.07517 0.00001 -0.00025 -0.00134 -0.00159 3.07358 D60 3.09585 -0.00001 0.00000 -0.00163 -0.00163 3.09423 D61 -1.09094 -0.00001 0.00000 -0.00169 -0.00169 -1.09263 D62 1.00271 0.00000 -0.00001 -0.00147 -0.00148 1.00123 D63 2.27574 0.00001 0.00222 0.00023 0.00246 2.27820 D64 -0.87009 0.00001 0.00167 0.00027 0.00194 -0.86814 D65 -1.85799 0.00001 0.00232 0.00001 0.00233 -1.85566 D66 1.27936 0.00001 0.00176 0.00005 0.00182 1.28118 D67 0.22397 0.00001 0.00210 0.00007 0.00217 0.22614 D68 -2.92186 0.00001 0.00155 0.00011 0.00166 -2.92020 D69 -0.00897 0.00002 -0.00044 0.00030 -0.00014 -0.00911 D70 3.14010 0.00001 -0.00019 0.00022 0.00003 3.14012 D71 3.11640 0.00000 0.00000 -0.00018 -0.00018 3.11622 D72 -0.01772 -0.00000 0.00025 -0.00026 -0.00001 -0.01773 D73 3.00859 -0.00001 -0.00005 -0.00041 -0.00046 3.00814 D74 -0.13292 -0.00001 -0.00010 -0.00043 -0.00054 -0.13346 D75 -0.14085 -0.00000 -0.00031 -0.00032 -0.00063 -0.14148 D76 3.00082 -0.00000 -0.00037 -0.00035 -0.00071 3.00011 D77 3.13787 -0.00000 -0.00005 -0.00010 -0.00015 3.13772 D78 -0.01475 -0.00000 -0.00005 -0.00017 -0.00022 -0.01497 D79 -0.00380 -0.00000 0.00001 -0.00008 -0.00007 -0.00387 D80 3.12677 -0.00000 0.00000 -0.00015 -0.00014 3.12662 D81 -3.13917 0.00000 0.00007 0.00006 0.00012 -3.13904 D82 -0.00365 0.00000 0.00004 0.00008 0.00012 -0.00353 D83 0.00250 0.00000 0.00001 0.00003 0.00004 0.00255 D84 3.13803 0.00000 -0.00001 0.00005 0.00004 3.13807 D85 0.00259 0.00000 -0.00004 0.00011 0.00007 0.00266 D86 3.13901 0.00000 -0.00002 0.00002 0.00001 3.13901 D87 -3.12811 0.00001 -0.00003 0.00018 0.00014 -3.12797 D88 0.00831 0.00000 -0.00001 0.00009 0.00008 0.00838 D89 3.13970 -0.00001 0.00005 -0.00012 -0.00007 3.13962 D90 -0.00004 -0.00000 0.00005 -0.00009 -0.00005 -0.00008 D91 0.00325 -0.00000 0.00003 -0.00004 -0.00001 0.00324 D92 -3.13649 -0.00000 0.00003 -0.00001 0.00002 -3.13647 D93 -3.14097 0.00000 -0.00003 0.00008 0.00005 -3.14092 D94 0.00259 0.00000 -0.00000 0.00000 -0.00000 0.00259 D95 -0.00123 0.00000 -0.00003 0.00005 0.00002 -0.00121 D96 -3.14086 -0.00000 -0.00000 -0.00003 -0.00003 -3.14089 D97 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.00005 D98 -3.13551 -0.00000 0.00002 -0.00004 -0.00002 -3.13553 D99 3.13959 0.00000 -0.00003 0.00006 0.00003 3.13962 D100 0.00411 0.00000 -0.00001 0.00004 0.00003 0.00414 D101 -3.12483 0.00000 0.00024 0.00017 0.00041 -3.12442 D102 0.01460 0.00000 0.00026 0.00021 0.00047 0.01507 D103 -0.00579 -0.00000 -0.00001 -0.00018 -0.00019 -0.00597 D104 3.13364 -0.00000 0.00001 -0.00013 -0.00013 3.13351 D105 0.00875 -0.00001 -0.00032 0.00001 -0.00031 0.00845 D106 3.12424 0.00000 -0.00023 -0.00009 -0.00032 3.12392 D107 -3.10988 -0.00001 -0.00006 0.00036 0.00030 -3.10959 D108 0.00561 0.00000 0.00002 0.00026 0.00028 0.00589 D109 -3.14115 -0.00000 0.00004 0.00000 0.00005 -3.14111 D110 0.00126 -0.00000 0.00001 0.00004 0.00004 0.00130 D111 0.00262 -0.00000 0.00003 -0.00004 -0.00002 0.00260 D112 -3.13815 -0.00000 -0.00001 -0.00001 -0.00002 -3.13817 D113 -3.13697 0.00000 -0.00006 0.00008 0.00002 -3.13695 D114 0.00016 0.00000 -0.00003 0.00009 0.00006 0.00021 D115 0.00380 -0.00000 -0.00003 0.00005 0.00002 0.00382 D116 3.14093 0.00000 -0.00000 0.00006 0.00006 3.14099 D117 -0.00404 0.00000 0.00004 0.00002 0.00006 -0.00398 D118 3.13242 0.00000 0.00004 -0.00001 0.00002 3.13245 D119 -3.14112 -0.00000 0.00002 0.00001 0.00003 -3.14109 D120 -0.00465 0.00000 0.00001 -0.00003 -0.00002 -0.00467 D121 3.11513 0.00001 0.00005 -0.00028 -0.00024 3.11490 D122 -0.00067 -0.00000 -0.00004 -0.00018 -0.00022 -0.00089 D123 -0.02144 0.00000 0.00005 -0.00025 -0.00020 -0.02164 D124 -3.13724 -0.00001 -0.00004 -0.00014 -0.00018 -3.13742 Item Value Threshold Converged? Maximum Force 0.000137 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.012297 0.000006 NO RMS Displacement 0.002639 0.000004 NO Predicted change in Energy=-6.742464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889976 8.118851 6.736111 2 9 0 -1.792077 10.949472 2.997993 3 9 0 2.396794 9.336104 -0.053737 4 8 0 1.184819 8.323262 4.473287 5 7 0 1.084622 11.292496 4.953173 6 7 0 2.377394 11.061793 5.302630 7 7 0 2.196772 12.987240 4.101134 8 7 0 -0.464730 7.304610 6.528064 9 7 0 3.548098 3.958179 12.091173 10 6 0 2.991642 12.109620 4.768711 11 6 0 1.003009 12.431776 4.235259 12 6 0 0.042096 10.326622 5.221398 13 6 0 0.056689 9.134112 4.229018 14 6 0 -1.257888 8.306556 4.409651 15 6 0 -1.270999 7.083760 3.493587 16 6 0 -1.413962 7.884087 5.840796 17 6 0 -2.156954 7.388152 8.100070 18 6 0 -0.862499 7.019195 7.817253 19 6 0 2.796075 4.480737 11.364008 20 6 0 0.072651 6.369789 8.736953 21 6 0 -0.238314 6.207363 10.096786 22 6 0 0.647630 5.588650 10.960599 23 6 0 1.879592 5.116039 10.479082 24 6 0 2.203283 5.275099 9.122910 25 6 0 1.307421 5.894740 8.267816 26 6 0 0.174796 9.634621 2.799350 27 6 0 1.247558 9.246287 1.995279 28 6 0 1.349820 9.729266 0.699530 29 6 0 0.419616 10.599159 0.151363 30 6 0 -0.651073 10.998933 0.944157 31 6 0 -0.750983 10.514676 2.238050 32 1 0 4.059122 12.246055 4.876220 33 1 0 0.063656 12.811701 3.856339 34 1 0 1.017663 7.872153 5.320640 35 1 0 -2.098837 8.957458 4.150973 36 1 0 -2.713954 7.259436 9.016895 37 1 0 -1.180180 6.577807 10.488834 38 1 0 0.397718 5.470877 12.009487 39 1 0 3.154052 4.910083 8.749271 40 1 0 1.555840 6.012279 7.218696 41 1 0 1.996498 8.570620 2.388327 42 1 0 0.534510 10.955313 -0.865696 43 1 0 -1.404979 11.683795 0.573315 44 1 0 -0.912592 10.854684 5.178740 45 1 0 0.181284 9.949172 6.237138 46 1 0 -0.410990 6.443187 3.702773 47 1 0 -2.182077 6.499938 3.642126 48 1 0 -1.227014 7.387203 2.444431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815737 0.000000 3 F 8.691011 5.427952 0.000000 4 O 4.665416 4.235018 4.794651 0.000000 5 N 5.389649 3.495110 5.533391 3.009431 0.000000 6 N 6.201690 4.765339 5.627526 3.099935 1.358898 7 N 7.517933 4.613061 5.534777 4.786986 2.198865 8 N 2.566727 5.244833 7.458914 2.825026 4.558948 9 N 9.350758 12.652334 13.332157 9.092372 10.526726 10 C 7.374980 5.231191 5.594841 4.205757 2.082893 11 C 6.325418 3.397140 5.470038 4.119417 1.349082 12 C 3.970599 2.948841 5.861125 2.424652 1.446277 13 C 3.999888 2.868604 4.884556 1.410610 2.497932 14 C 2.848045 3.043540 5.859906 2.443592 3.833875 15 C 3.769146 3.932031 5.577568 2.920140 5.039127 16 C 1.742216 4.197748 7.167688 2.969280 4.318339 17 C 1.712199 6.232762 9.540216 5.019505 5.971153 18 C 2.547307 6.287803 8.828564 4.132095 5.500485 19 C 8.184404 11.527614 12.413658 8.052527 9.509360 20 C 3.979917 7.575379 9.564356 4.819940 6.290796 21 C 4.688202 8.677249 10.943763 6.174632 7.352924 22 C 6.063239 9.904225 11.765143 7.060587 8.295420 23 C 6.765759 10.172354 11.358553 6.843871 8.325639 24 C 6.302778 9.256134 10.036935 5.652217 7.405887 25 C 4.991085 7.932732 9.070720 4.506795 6.338159 26 C 5.214257 2.374212 3.628566 2.354118 2.866232 27 C 6.392635 3.625694 2.351017 2.645077 3.600369 28 C 7.550471 4.079626 1.348385 4.030548 4.539548 29 C 7.775875 3.621824 2.355123 4.944114 4.896971 30 C 6.845019 2.350017 3.612518 4.794212 4.378473 31 C 5.527009 1.360308 4.068147 3.680477 3.368433 32 H 8.293550 6.280557 5.961177 4.879782 3.124556 33 H 6.248190 2.765574 5.728177 4.667303 2.133870 34 H 4.163420 4.770663 5.738387 0.974396 3.440677 35 H 2.830566 2.321978 6.167143 3.359834 4.028689 36 H 2.443676 7.119930 10.616433 6.080833 6.870850 37 H 4.402403 8.694744 11.469471 6.695270 7.615849 38 H 6.754938 10.771129 12.824105 8.096292 9.173584 39 H 7.132971 9.696165 9.882108 5.814784 7.708962 40 H 4.943259 7.307446 8.040106 3.607710 5.765009 41 H 6.556291 4.514857 2.590343 2.251015 3.849489 42 H 8.806821 4.510115 2.597926 5.987932 5.854533 43 H 7.272833 2.562838 4.512020 5.762813 5.053156 44 H 3.717558 2.353324 6.374711 3.362275 2.057042 45 H 3.609943 3.922603 6.697720 2.600353 2.066180 46 H 4.260793 4.765577 5.510353 2.583598 5.226485 47 H 3.562968 4.512800 6.532175 3.918077 5.946325 48 H 4.660394 3.649040 4.813631 3.287766 5.185438 6 7 8 9 10 6 N 0.000000 7 N 2.276744 0.000000 8 N 4.867831 6.727991 0.000000 9 N 9.895262 12.132220 7.632140 0.000000 10 C 1.326767 1.359299 6.174946 10.971513 0.000000 11 C 2.214739 1.323480 5.805088 11.831936 2.083991 12 C 2.449631 3.602292 3.331187 10.002146 3.476180 13 C 3.202229 4.409411 2.984052 10.039606 4.214127 14 C 4.648012 5.825689 2.473999 10.050456 5.714081 15 C 5.692817 6.873546 3.147522 10.339798 6.712326 16 C 4.976126 6.488914 1.307353 8.893930 6.197891 17 C 6.471601 8.142248 2.311235 7.761522 7.739396 18 C 5.758719 7.667219 1.379018 6.862184 7.075341 19 C 8.956891 11.201299 6.480236 1.169348 10.086429 20 C 6.254704 8.354242 2.458019 5.398647 7.563935 21 C 7.306939 9.372525 3.740454 4.834596 8.582403 22 C 8.059776 10.207411 4.881519 3.514164 9.292843 23 C 7.899080 10.135810 5.088834 2.592950 9.096987 24 C 6.936186 9.203010 4.239154 3.514739 8.141943 25 C 6.052736 8.273798 2.855694 4.836213 7.328374 26 C 3.626937 4.125904 4.443113 11.399085 4.235402 27 C 3.938421 4.396630 5.219979 11.626850 4.351141 28 C 4.901027 4.785669 6.568360 12.957909 4.991984 29 C 5.530142 4.945897 7.231765 14.016029 5.496973 30 C 5.307716 4.693622 6.697967 13.836951 5.397242 31 C 4.413358 4.274800 5.365696 12.591814 4.791173 32 H 2.100597 2.149061 6.900123 11.000253 1.081520 33 H 3.241499 2.154280 6.143725 12.583270 3.146179 34 H 3.467420 5.389027 1.994359 8.219636 4.707159 35 H 5.078502 5.890151 3.324571 10.951139 6.019194 36 H 7.360401 9.004869 3.354896 7.717692 8.609598 37 H 7.723936 9.658538 4.089965 5.637956 8.984702 38 H 8.953178 11.057774 5.844004 3.495686 10.160226 39 H 7.094087 9.368139 4.874742 3.497098 8.228279 40 H 5.462953 7.666816 2.495956 5.650614 6.726182 41 H 3.852816 4.741345 4.979744 10.854828 4.379619 42 H 6.438618 5.617939 8.306251 15.030704 6.254316 43 H 6.087664 5.207407 7.451199 14.726818 6.092040 44 H 3.298826 3.921374 3.824171 10.735049 4.121412 45 H 2.633273 4.225466 2.737824 9.027578 3.836916 46 H 5.627268 7.055760 2.954184 9.602858 6.694968 47 H 6.660073 7.840287 3.453320 10.520543 7.713955 48 H 5.887587 6.769594 4.154992 11.296881 6.745411 11 12 13 14 15 11 C 0.000000 12 C 2.515452 0.000000 13 C 3.430765 1.551487 0.000000 14 C 4.707388 2.535657 1.563838 0.000000 15 C 5.858538 3.902014 2.550992 1.527932 0.000000 16 C 5.394533 2.910282 2.514599 1.500339 2.484020 17 C 7.096497 4.664459 4.788907 3.907811 4.700772 18 C 6.753284 4.300678 4.265350 3.664067 4.343401 19 C 10.828351 8.915740 8.947972 8.912609 9.233653 20 C 7.607792 5.293069 5.288025 4.924119 5.459674 21 C 8.639543 6.388766 6.563809 6.147329 6.740679 22 C 9.601295 7.466825 7.631100 7.343905 7.853200 23 C 9.657833 7.626913 7.650567 7.540635 7.911718 24 C 8.749161 6.738724 6.591663 6.586672 6.857927 25 C 7.686808 5.524788 5.326326 5.223323 5.554753 26 C 3.251438 2.522458 1.519346 2.531681 3.013168 27 C 3.901879 3.609447 2.533840 3.604101 3.642057 28 C 4.463768 4.744920 3.805744 4.752814 4.655551 29 C 4.514093 5.091370 4.348028 5.118892 5.136796 30 C 3.952263 4.384892 3.843020 4.430210 4.713012 31 C 3.277286 3.092686 2.553869 3.138248 3.690255 32 H 3.128123 4.465408 5.111020 6.633847 7.547924 33 H 1.081807 2.835396 3.696431 4.727469 5.892555 34 H 4.687050 2.643104 1.925526 2.489325 3.032765 35 H 4.658265 2.757538 2.164160 1.094433 2.151330 36 H 7.964481 5.604394 5.840773 4.944015 5.711384 37 H 8.839823 6.579776 6.873852 6.320687 7.014109 38 H 10.452708 8.353614 8.606467 8.278866 8.826469 39 H 9.032118 7.174194 6.918726 7.059289 7.206120 40 H 7.100455 4.989407 4.575092 4.590372 4.797450 41 H 4.393940 3.863875 2.732861 3.840118 3.756181 42 H 5.330964 6.139254 5.431501 6.169107 6.103453 43 H 4.446090 5.053773 4.690578 5.113203 5.450345 44 H 2.654601 1.091833 2.191311 2.683967 4.145849 45 H 3.293338 1.092506 2.170804 2.847650 4.224546 46 H 6.176256 4.194351 2.781499 2.165423 1.092570 47 H 6.758942 4.699422 3.506478 2.169583 1.092234 48 H 5.798948 4.238205 2.807907 2.169851 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429466 0.000000 18 C 2.226776 1.375401 0.000000 19 C 7.733891 6.605970 5.692838 0.000000 20 C 3.590381 2.532552 1.463585 4.229300 0.000000 21 C 4.723029 3.010368 2.498990 3.714109 1.404360 22 C 5.977589 4.391642 3.769293 2.450720 2.425980 23 C 6.326396 5.207293 4.269239 1.423602 2.805698 24 C 5.537467 4.952055 3.761067 2.450497 2.426293 25 C 4.153776 3.776283 2.485148 3.715091 1.403716 26 C 3.852132 6.211386 5.752894 10.333779 6.776776 27 C 4.871066 7.232692 6.580856 10.624568 7.423262 28 C 6.121748 8.517410 7.931004 11.973713 8.804397 29 C 6.565309 8.951604 8.557209 12.992538 9.577072 30 C 5.853319 8.155520 7.944965 12.764913 9.092877 31 C 4.509915 6.790817 6.584705 11.501007 7.752045 32 H 7.064830 8.522442 7.758356 10.197394 8.082556 33 H 5.513875 7.235693 7.078117 11.542797 8.081999 34 H 2.486667 4.247080 3.239696 7.154491 3.849850 35 H 2.115817 4.249879 4.327471 9.799442 5.695841 36 H 3.488232 1.080455 2.219176 6.602312 2.938538 37 H 4.833764 2.704984 2.726370 4.579764 2.163780 38 H 6.867205 5.048349 4.643302 2.673787 3.409280 39 H 6.178243 5.896531 4.631381 2.673823 3.409681 40 H 3.771206 4.056437 2.687101 4.589925 2.152386 41 H 4.901237 7.160545 6.328825 9.895924 6.989270 42 H 7.629287 10.017663 9.635262 14.021429 10.651348 43 H 6.494939 8.698854 8.632927 13.637154 9.852260 44 H 3.084500 4.701005 4.655667 9.624913 5.809119 45 H 2.639409 3.936585 3.488698 7.938874 4.367249 46 H 2.766458 4.824683 4.179066 8.534107 5.057891 47 H 2.709247 4.545638 4.409376 9.406733 5.572970 48 H 3.437607 5.731583 5.397733 10.207431 6.505390 21 22 23 24 25 21 C 0.000000 22 C 1.383429 0.000000 23 C 2.413020 1.404618 0.000000 24 C 2.789076 2.428059 1.403310 0.000000 25 C 2.414987 2.789282 2.413183 1.384813 0.000000 26 C 8.072753 9.121373 9.072056 7.944029 6.721136 27 C 8.779368 9.701298 9.456920 8.215039 7.112044 28 C 10.160433 11.087259 10.825995 9.566678 8.484359 29 C 10.891840 11.916239 11.783798 10.583748 9.423192 30 C 10.339252 11.458050 11.485970 10.382756 9.139172 31 C 8.976387 10.114580 10.197050 9.142328 7.870128 32 H 9.065764 9.642561 9.326282 8.370946 7.708046 33 H 9.091296 10.148104 10.314144 9.440081 8.297736 34 H 5.211582 6.095937 5.911735 4.754749 3.560894 35 H 6.810086 8.078549 8.404128 7.535792 6.158834 36 H 2.898589 4.227264 5.275681 5.303588 4.312189 37 H 1.085376 2.131169 3.391028 3.874354 3.404066 38 H 2.146013 1.084662 2.159630 3.410384 3.873928 39 H 3.873871 3.410656 2.158451 1.084807 2.147416 40 H 3.397123 3.873776 3.396789 2.142112 1.084518 41 H 8.366584 9.175807 8.798188 7.500522 6.496426 42 H 11.971479 12.987499 12.830057 11.611282 10.470331 43 H 11.047576 12.217187 12.330776 11.277700 10.003780 44 H 6.799958 7.974666 8.295901 7.509788 6.250751 45 H 5.392039 6.445364 6.651129 5.853470 4.672286 46 H 6.400690 7.384236 7.275056 6.129986 4.908497 47 H 6.747329 7.899223 8.071945 7.125349 5.825794 48 H 7.805645 8.903606 8.908693 7.799359 6.524004 26 27 28 29 30 26 C 0.000000 27 C 1.395762 0.000000 28 C 2.408087 1.386612 0.000000 29 C 2.828799 2.432236 1.386535 0.000000 30 C 2.446456 2.789521 2.382324 1.390941 0.000000 31 C 1.395214 2.379478 2.719795 2.394097 1.385151 32 H 5.120641 5.020291 5.578466 6.187288 6.261180 33 H 3.350137 4.192534 4.595766 4.330000 3.503965 34 H 3.189612 3.605429 4.991378 5.875001 5.631611 35 H 2.730355 3.991089 4.939775 5.003465 4.067838 36 H 7.255635 8.303267 9.580860 9.978510 9.132820 37 H 8.385001 9.227956 10.590707 11.206870 10.532197 38 H 10.110049 10.735935 12.122520 12.919553 12.413738 39 H 8.160809 8.249473 9.553958 10.666150 10.605323 40 H 5.878713 6.151255 7.507195 8.501627 8.313064 41 H 2.149334 1.082555 2.147717 3.406689 3.871946 42 H 3.912311 3.407989 2.148919 1.083723 2.164042 43 H 3.413215 3.872903 3.380093 2.164169 1.083944 44 H 2.886601 4.169845 5.142800 5.207167 4.245102 45 H 3.452155 4.429938 5.663827 6.125025 5.459896 46 H 3.368170 3.677457 4.787300 5.529423 5.331269 47 H 4.011404 4.692221 5.617983 5.979787 5.464794 48 H 2.672439 3.127530 3.894870 4.276238 3.953116 31 32 33 34 35 31 C 0.000000 32 H 5.752801 0.000000 33 H 2.925546 4.162194 0.000000 34 H 4.428702 5.345933 5.239604 0.000000 35 H 2.810856 7.018640 4.429263 3.501226 0.000000 36 H 7.771910 9.374759 8.073048 5.287976 5.190264 37 H 9.151973 9.543624 9.186869 5.763340 6.831922 38 H 11.056238 10.497257 10.976025 7.133802 8.952389 39 H 9.436990 8.344828 9.794228 5.009344 8.069600 40 H 7.099286 7.114322 7.730731 2.711344 5.607287 41 H 3.369064 4.894165 4.886482 3.169295 4.475303 42 H 3.388199 6.859920 5.095635 6.928930 6.007737 43 H 2.136795 6.977645 3.769258 6.552473 4.551262 44 H 2.964689 5.171593 2.555723 3.555491 2.462305 45 H 4.145072 4.708013 3.725065 2.419403 3.245694 46 H 4.340281 7.418366 6.388024 2.588529 3.061253 47 H 4.487493 8.572830 6.702803 3.865064 2.511028 48 H 3.170219 7.580586 5.751913 3.680534 2.477512 36 37 38 39 40 36 H 0.000000 37 H 2.232417 0.000000 38 H 4.673013 2.455084 0.000000 39 H 6.326498 4.959128 4.305911 0.000000 40 H 4.797922 4.301096 4.958431 2.472201 0.000000 41 H 8.236837 8.926411 10.233828 7.429743 5.483773 42 H 11.039820 12.289348 13.995288 11.655660 9.530693 43 H 9.621975 11.155231 13.139105 11.554835 9.224621 44 H 5.558970 6.823517 8.795533 8.038941 5.805469 45 H 4.831577 5.594338 7.309034 6.367149 4.283922 46 H 5.848914 6.830842 8.402433 6.366088 4.051643 47 H 5.454160 6.920063 8.816293 7.555452 5.196315 48 H 6.739777 8.085156 9.889507 8.067272 5.694586 41 42 43 44 45 41 H 0.000000 42 H 4.291018 0.000000 43 H 4.955419 2.522510 0.000000 44 H 4.633159 6.216063 4.705296 0.000000 45 H 4.473115 7.182433 6.132213 1.771080 0.000000 46 H 3.471274 6.490313 6.184295 4.678823 4.366432 47 H 4.829103 6.895700 6.074032 4.789216 4.921055 48 H 3.434335 5.176033 4.689718 4.427046 4.788697 46 47 48 46 H 0.000000 47 H 1.773034 0.000000 48 H 1.772142 1.770271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2418314 0.0696876 0.0646214 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9672714467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000736 -0.000403 0.000214 Rot= 1.000000 0.000004 -0.000000 -0.000027 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 887. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1107 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 887. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2933 2732. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976689 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013507 -0.000047884 -0.000020146 2 9 -0.000056525 0.000005495 -0.000003245 3 9 -0.000051472 0.000022614 0.000031479 4 8 -0.000008084 0.000016189 0.000007935 5 7 0.000018394 -0.000096852 0.000021928 6 7 -0.000031701 0.000039257 -0.000008599 7 7 -0.000028871 -0.000027805 0.000037934 8 7 0.000016072 -0.000012654 -0.000006073 9 7 0.000025124 0.000027675 -0.000008267 10 6 0.000051270 0.000010323 -0.000029211 11 6 0.000004255 0.000067319 0.000001919 12 6 -0.000004894 0.000088241 0.000038508 13 6 -0.000043800 -0.000071109 0.000013199 14 6 0.000069559 0.000051005 0.000001894 15 6 -0.000028802 -0.000026900 -0.000012376 16 6 -0.000015181 0.000032839 0.000020271 17 6 0.000020202 0.000027187 0.000034457 18 6 -0.000014169 -0.000013691 -0.000026072 19 6 -0.000045827 -0.000056188 0.000009744 20 6 0.000000830 -0.000003767 -0.000002262 21 6 0.000005450 -0.000004601 0.000009950 22 6 -0.000010652 0.000009962 -0.000001656 23 6 0.000034641 0.000017411 -0.000010190 24 6 -0.000007219 0.000009938 -0.000004484 25 6 0.000003395 -0.000007932 -0.000006190 26 6 0.000015615 0.000005072 -0.000036248 27 6 -0.000024011 -0.000001988 0.000001146 28 6 0.000069623 -0.000032732 -0.000051468 29 6 -0.000027656 0.000011888 0.000019734 30 6 -0.000004699 0.000006280 -0.000005965 31 6 0.000044638 -0.000023740 -0.000040326 32 1 0.000004030 -0.000004577 0.000000073 33 1 -0.000001617 -0.000018176 -0.000004544 34 1 -0.000006325 0.000005489 -0.000010605 35 1 0.000001900 0.000008984 -0.000005174 36 1 0.000001197 0.000005891 0.000005207 37 1 0.000002834 0.000004737 0.000001508 38 1 0.000003795 -0.000000363 0.000002709 39 1 0.000004656 -0.000000210 -0.000004561 40 1 0.000003324 -0.000001804 -0.000001262 41 1 -0.000002546 -0.000004435 0.000010474 42 1 0.000000621 -0.000002994 -0.000002080 43 1 -0.000004567 0.000000755 0.000002123 44 1 0.000020841 -0.000013620 0.000019280 45 1 0.000002816 -0.000010145 -0.000001023 46 1 0.000006890 0.000006776 0.000003639 47 1 0.000005000 0.000000989 0.000004086 48 1 -0.000004851 0.000001851 0.000002827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096852 RMS 0.000025490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079506 RMS 0.000017714 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 DE= -4.53D-07 DEPred=-6.74D-07 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.16D-02 DXMaxT set to 8.08D-02 ITU= 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00182 0.00274 0.00350 0.00750 0.00903 Eigenvalues --- 0.00987 0.01131 0.01231 0.01396 0.01593 Eigenvalues --- 0.01753 0.01813 0.01878 0.02041 0.02048 Eigenvalues --- 0.02122 0.02129 0.02136 0.02173 0.02176 Eigenvalues --- 0.02188 0.02201 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02245 0.02252 0.02259 0.02265 Eigenvalues --- 0.02357 0.02378 0.02453 0.02525 0.02781 Eigenvalues --- 0.03267 0.04351 0.04608 0.05045 0.05388 Eigenvalues --- 0.05550 0.05624 0.05766 0.05921 0.06727 Eigenvalues --- 0.07184 0.08068 0.08782 0.09572 0.12525 Eigenvalues --- 0.15438 0.15499 0.15952 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16009 0.16030 0.16082 0.16230 0.16886 Eigenvalues --- 0.19129 0.19379 0.20047 0.22014 0.22167 Eigenvalues --- 0.22723 0.22943 0.23352 0.23601 0.23762 Eigenvalues --- 0.23914 0.24534 0.24580 0.24921 0.24992 Eigenvalues --- 0.24999 0.25014 0.25157 0.25938 0.26558 Eigenvalues --- 0.29020 0.29295 0.29641 0.30095 0.31082 Eigenvalues --- 0.32219 0.33623 0.34028 0.34458 0.34520 Eigenvalues --- 0.34571 0.34724 0.34900 0.35269 0.35380 Eigenvalues --- 0.35401 0.35443 0.35484 0.35531 0.35538 Eigenvalues --- 0.35796 0.35890 0.35978 0.36301 0.36677 Eigenvalues --- 0.38406 0.40358 0.41447 0.42155 0.42289 Eigenvalues --- 0.42939 0.43719 0.45157 0.45316 0.46038 Eigenvalues --- 0.46333 0.46711 0.46911 0.47177 0.47680 Eigenvalues --- 0.48002 0.48687 0.48825 0.50108 0.51363 Eigenvalues --- 0.52336 0.53142 0.53683 0.55185 0.58806 Eigenvalues --- 0.62468 0.65428 1.22439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-8.84187621D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14785 0.27182 -0.27882 -0.12743 -0.01342 Iteration 1 RMS(Cart)= 0.00130657 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29231 -0.00000 0.00003 -0.00007 -0.00004 3.29227 R2 3.23559 0.00001 0.00006 0.00002 0.00008 3.23567 R3 2.57061 0.00004 0.00002 0.00005 0.00007 2.57068 R4 2.54808 -0.00006 -0.00009 -0.00005 -0.00014 2.54794 R5 2.66567 -0.00002 -0.00001 -0.00001 -0.00002 2.66565 R6 1.84134 -0.00001 -0.00003 0.00002 -0.00001 1.84133 R7 2.56794 -0.00001 0.00003 -0.00003 0.00000 2.56795 R8 2.54939 0.00002 0.00003 0.00003 0.00006 2.54946 R9 2.73307 -0.00001 -0.00009 -0.00003 -0.00012 2.73294 R10 2.50723 0.00001 -0.00001 0.00002 0.00002 2.50724 R11 2.56870 -0.00001 -0.00005 -0.00001 -0.00006 2.56864 R12 2.50101 -0.00001 -0.00005 -0.00002 -0.00007 2.50094 R13 2.47054 0.00000 -0.00004 0.00001 -0.00003 2.47051 R14 2.60597 -0.00001 -0.00001 -0.00001 -0.00002 2.60594 R15 2.20975 -0.00000 -0.00002 -0.00001 -0.00003 2.20972 R16 2.04378 0.00000 0.00000 0.00001 0.00001 2.04379 R17 2.04432 -0.00000 0.00000 0.00001 0.00001 2.04433 R18 2.93189 0.00008 -0.00008 0.00014 0.00006 2.93194 R19 2.06326 -0.00003 0.00004 -0.00002 0.00002 2.06329 R20 2.06454 0.00000 -0.00000 0.00003 0.00003 2.06456 R21 2.95522 -0.00005 -0.00027 -0.00012 -0.00039 2.95483 R22 2.87115 0.00006 0.00007 0.00011 0.00018 2.87132 R23 2.88737 0.00002 0.00013 0.00003 0.00016 2.88754 R24 2.83523 0.00000 0.00003 -0.00001 0.00003 2.83526 R25 2.06818 0.00000 0.00002 -0.00001 0.00002 2.06819 R26 2.06466 0.00000 0.00002 0.00001 0.00002 2.06468 R27 2.06402 -0.00001 -0.00001 0.00000 -0.00000 2.06402 R28 2.06555 -0.00000 0.00001 -0.00001 -0.00000 2.06555 R29 2.59913 -0.00000 -0.00000 -0.00000 -0.00000 2.59913 R30 2.04176 0.00000 0.00000 0.00000 0.00001 2.04177 R31 2.76577 -0.00001 -0.00000 -0.00002 -0.00002 2.76575 R32 2.69022 -0.00000 0.00000 0.00003 0.00003 2.69025 R33 2.65386 0.00000 -0.00000 -0.00001 -0.00001 2.65385 R34 2.65264 0.00000 0.00000 -0.00003 -0.00003 2.65261 R35 2.61430 -0.00001 -0.00002 -0.00001 -0.00002 2.61428 R36 2.05106 0.00000 0.00001 0.00001 0.00002 2.05109 R37 2.65434 0.00001 0.00000 -0.00001 -0.00001 2.65434 R38 2.04971 0.00000 0.00001 0.00001 0.00002 2.04974 R39 2.65187 0.00000 -0.00001 -0.00001 -0.00002 2.65185 R40 2.61692 -0.00001 -0.00001 -0.00000 -0.00001 2.61691 R41 2.04999 0.00000 0.00002 0.00000 0.00002 2.05001 R42 2.04944 0.00000 -0.00000 0.00001 0.00000 2.04944 R43 2.63761 -0.00001 0.00000 -0.00003 -0.00003 2.63758 R44 2.63657 0.00002 -0.00005 0.00007 0.00002 2.63659 R45 2.62032 0.00001 0.00003 0.00000 0.00004 2.62035 R46 2.04573 0.00001 -0.00002 0.00002 -0.00001 2.04572 R47 2.62017 0.00001 0.00001 -0.00000 0.00001 2.62018 R48 2.62850 -0.00001 0.00000 -0.00000 -0.00000 2.62850 R49 2.04794 0.00000 -0.00000 -0.00000 -0.00000 2.04794 R50 2.61756 -0.00000 -0.00001 -0.00001 -0.00002 2.61754 R51 2.04836 0.00000 0.00001 0.00001 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1.00123 -0.00000 -0.00073 -0.00043 -0.00116 1.00007 D63 2.27820 0.00000 0.00189 0.00013 0.00202 2.28022 D64 -0.86814 -0.00001 0.00155 -0.00032 0.00123 -0.86691 D65 -1.85566 0.00001 0.00190 0.00016 0.00205 -1.85361 D66 1.28118 0.00000 0.00156 -0.00029 0.00127 1.28245 D67 0.22614 0.00001 0.00178 0.00010 0.00188 0.22802 D68 -2.92020 -0.00000 0.00144 -0.00035 0.00109 -2.91911 D69 -0.00911 0.00002 -0.00036 0.00096 0.00060 -0.00851 D70 3.14012 0.00002 -0.00024 0.00065 0.00042 3.14054 D71 3.11622 0.00000 -0.00004 0.00022 0.00017 3.11640 D72 -0.01773 -0.00000 0.00007 -0.00008 -0.00001 -0.01774 D73 3.00814 -0.00001 -0.00024 -0.00052 -0.00076 3.00738 D74 -0.13346 -0.00001 -0.00027 -0.00053 -0.00080 -0.13426 D75 -0.14148 -0.00000 -0.00036 -0.00020 -0.00057 -0.14205 D76 3.00011 -0.00000 -0.00040 -0.00021 -0.00061 2.99950 D77 3.13772 -0.00000 -0.00004 -0.00009 -0.00013 3.13760 D78 -0.01497 -0.00000 -0.00010 -0.00013 -0.00023 -0.01521 D79 -0.00387 -0.00000 -0.00000 -0.00008 -0.00008 -0.00395 D80 3.12662 -0.00000 -0.00007 -0.00013 -0.00019 3.12643 D81 -3.13904 0.00000 0.00004 0.00008 0.00012 -3.13892 D82 -0.00353 0.00000 0.00005 0.00005 0.00010 -0.00343 D83 0.00255 0.00000 0.00000 0.00008 0.00008 0.00263 D84 3.13807 0.00000 0.00002 0.00004 0.00006 3.13812 D85 0.00266 -0.00000 -0.00003 0.00002 -0.00001 0.00265 D86 3.13901 0.00000 -0.00001 0.00001 0.00000 3.13902 D87 -3.12797 0.00000 0.00003 0.00007 0.00010 -3.12787 D88 0.00838 0.00000 0.00005 0.00006 0.00011 0.00849 D89 3.13962 0.00000 0.00009 0.00003 0.00012 3.13974 D90 -0.00008 0.00000 0.00006 0.00004 0.00010 0.00002 D91 0.00324 0.00000 0.00007 0.00004 0.00011 0.00335 D92 -3.13647 0.00000 0.00004 0.00005 0.00009 -3.13637 D93 -3.14092 -0.00000 -0.00009 -0.00003 -0.00012 -3.14104 D94 0.00259 -0.00000 -0.00007 -0.00001 -0.00008 0.00250 D95 -0.00121 -0.00000 -0.00006 -0.00004 -0.00010 -0.00132 D96 -3.14089 -0.00000 -0.00004 -0.00002 -0.00007 -3.14096 D97 -0.00005 0.00000 0.00003 -0.00002 0.00001 -0.00003 D98 -3.13553 0.00000 0.00002 0.00002 0.00003 -3.13549 D99 3.13962 -0.00000 0.00001 -0.00004 -0.00003 3.13960 D100 0.00414 -0.00000 -0.00001 0.00000 -0.00000 0.00414 D101 -3.12442 -0.00000 0.00024 -0.00031 -0.00007 -3.12449 D102 0.01507 -0.00001 0.00024 -0.00034 -0.00010 0.01497 D103 -0.00597 0.00001 -0.00013 0.00017 0.00005 -0.00593 D104 3.13351 0.00001 -0.00013 0.00014 0.00001 3.13353 D105 0.00845 -0.00001 -0.00015 0.00007 -0.00008 0.00837 D106 3.12392 0.00000 -0.00019 0.00035 0.00016 3.12409 D107 -3.10959 -0.00002 0.00023 -0.00042 -0.00019 -3.10978 D108 0.00589 -0.00001 0.00018 -0.00013 0.00005 0.00594 D109 -3.14111 -0.00000 0.00000 -0.00007 -0.00006 -3.14117 D110 0.00130 -0.00000 0.00002 -0.00009 -0.00008 0.00123 D111 0.00260 -0.00000 0.00000 -0.00004 -0.00003 0.00257 D112 -3.13817 -0.00000 0.00002 -0.00006 -0.00004 -3.13821 D113 -3.13695 -0.00000 0.00006 -0.00007 -0.00000 -3.13696 D114 0.00021 0.00000 0.00005 0.00004 0.00009 0.00030 D115 0.00382 -0.00000 0.00005 -0.00004 0.00001 0.00383 D116 3.14099 0.00000 0.00003 0.00007 0.00010 3.14109 D117 -0.00398 0.00000 0.00000 0.00008 0.00009 -0.00389 D118 3.13245 0.00001 -0.00003 0.00017 0.00014 3.13259 D119 -3.14109 -0.00000 0.00002 -0.00003 -0.00001 -3.14110 D120 -0.00467 0.00000 -0.00001 0.00006 0.00005 -0.00462 D121 3.11490 0.00002 -0.00017 0.00029 0.00012 3.11502 D122 -0.00089 0.00000 -0.00012 0.00000 -0.00012 -0.00101 D123 -0.02164 0.00001 -0.00013 0.00021 0.00007 -0.02157 D124 -3.13742 -0.00000 -0.00009 -0.00008 -0.00017 -3.13760 Item Value Threshold Converged? Maximum Force 0.000080 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005160 0.000006 NO RMS Displacement 0.001306 0.000004 NO Predicted change in Energy=-4.029722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891410 8.116545 6.735466 2 9 0 -1.793336 10.948451 2.996664 3 9 0 2.397652 9.336569 -0.052929 4 8 0 1.183992 8.323033 4.473238 5 7 0 1.085465 11.291683 4.953797 6 7 0 2.378005 11.060402 5.303728 7 7 0 2.198609 12.986574 4.103404 8 7 0 -0.465149 7.305299 6.527888 9 7 0 3.549882 3.960828 12.090579 10 6 0 2.992950 12.108229 4.770590 11 6 0 1.004593 12.431537 4.236647 12 6 0 0.042199 10.326582 5.221574 13 6 0 0.056095 9.134196 4.228987 14 6 0 -1.258590 8.307216 4.409661 15 6 0 -1.272417 7.084437 3.493440 16 6 0 -1.414722 7.884242 5.840666 17 6 0 -2.157762 7.386664 8.099579 18 6 0 -0.862941 7.018937 7.816847 19 6 0 2.796923 4.482074 11.363467 20 6 0 0.072616 6.370082 8.736504 21 6 0 -0.238183 6.207595 10.096361 22 6 0 0.648056 5.589278 10.960135 23 6 0 1.880176 5.117109 10.478596 24 6 0 2.203713 5.276355 9.122419 25 6 0 1.307573 5.895592 8.267334 26 6 0 0.174439 9.634618 2.799209 27 6 0 1.247677 9.246595 1.995651 28 6 0 1.350239 9.729321 0.699810 29 6 0 0.419784 10.598596 0.151079 30 6 0 -0.651438 10.997995 0.943342 31 6 0 -0.751567 10.514083 2.237335 32 1 0 4.060451 12.244140 4.878618 33 1 0 0.065574 12.812097 3.857519 34 1 0 1.016563 7.871771 5.320450 35 1 0 -2.099347 8.958478 4.151228 36 1 0 -2.714796 7.257171 9.016277 37 1 0 -1.180135 6.577783 10.488478 38 1 0 0.398284 5.471441 12.009061 39 1 0 3.154634 4.911742 8.748740 40 1 0 1.555955 6.013199 7.218212 41 1 0 1.996743 8.571384 2.389230 42 1 0 0.534877 10.954487 -0.866048 43 1 0 -1.405649 11.682273 0.572020 44 1 0 -0.912122 10.855341 5.179009 45 1 0 0.181113 9.948589 6.237165 46 1 0 -0.411835 6.444292 3.701643 47 1 0 -2.183045 6.500192 3.643051 48 1 0 -1.229745 7.387914 2.444240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817063 0.000000 3 F 8.691660 5.427943 0.000000 4 O 4.665749 4.235277 4.794416 0.000000 5 N 5.391787 3.497953 5.532776 3.008908 0.000000 6 N 6.203459 4.768141 5.627234 3.099770 1.358898 7 N 7.520188 4.616757 5.535093 4.786944 2.198844 8 N 2.566700 5.244633 7.458475 2.824365 4.557787 9 N 9.350800 12.652120 13.330080 9.091213 10.523708 10 C 7.376989 5.234543 5.594892 4.205764 2.082982 11 C 6.327881 3.400810 5.469909 4.119218 1.349115 12 C 3.972681 2.950616 5.860774 2.424440 1.446211 13 C 4.000729 2.868891 4.884532 1.410601 2.497939 14 C 2.848126 3.042801 5.860238 2.443460 3.833760 15 C 3.767906 3.930489 5.578373 2.920286 5.039163 16 C 1.742194 4.197746 7.167839 2.969126 4.318347 17 C 1.712241 6.233689 9.540300 5.019408 5.971904 18 C 2.547315 6.288154 8.828152 4.131625 5.499973 19 C 8.184430 11.527701 12.412077 8.051693 9.507036 20 C 3.979917 7.575553 9.563471 4.819191 6.289427 21 C 4.688211 8.677553 10.942861 6.173911 7.351596 22 C 6.063227 9.904443 11.763965 7.059779 8.293663 23 C 6.765771 10.172440 11.357141 6.843021 8.323480 24 C 6.302738 9.256022 10.035436 5.651279 7.403517 25 C 4.991063 7.932653 9.069475 4.505875 6.336139 26 C 5.215179 2.374297 3.628526 2.354108 2.866720 27 C 6.393348 3.625755 2.351004 2.644894 3.599906 28 C 7.551276 4.079691 1.348312 4.030390 4.539547 29 C 7.776807 3.621830 2.355057 4.944013 4.897918 30 C 6.846088 2.350004 3.612457 4.794204 4.380278 31 C 5.528137 1.360345 4.068099 3.680537 3.370239 32 H 8.295377 6.283899 5.961461 4.879900 3.124639 33 H 6.250963 2.769440 5.727957 4.667083 2.133931 34 H 4.163464 4.770898 5.738140 0.974391 3.440200 35 H 2.830990 2.320916 6.167730 3.359731 4.028770 36 H 2.443730 7.121122 10.616568 6.080774 6.871900 37 H 4.402426 8.695173 11.468772 6.694633 7.614886 38 H 6.754958 10.771450 12.822960 8.095526 9.171923 39 H 7.132929 9.695909 9.880360 5.813799 7.706277 40 H 4.943294 7.307252 8.038827 3.606740 5.762927 41 H 6.556727 4.514878 2.590440 2.250629 3.848046 42 H 8.807745 4.510118 2.597836 5.987811 5.855549 43 H 7.273924 2.562752 4.511983 5.762833 5.055510 44 H 3.720368 2.355385 6.374516 3.362200 2.057053 45 H 3.611798 3.924159 6.697231 2.599930 2.066104 46 H 4.260141 4.763716 5.509565 2.582961 5.225609 47 H 3.560535 4.511840 6.533613 3.917768 5.946394 48 H 4.659040 3.646948 4.815717 3.288983 5.186279 6 7 8 9 10 6 N 0.000000 7 N 2.276642 0.000000 8 N 4.866508 6.726858 0.000000 9 N 9.891339 12.127860 7.632135 0.000000 10 C 1.326775 1.359267 6.173709 10.966884 0.000000 11 C 2.214708 1.323441 5.804157 11.828594 2.084032 12 C 2.449741 3.602217 3.330467 10.000494 3.476289 13 C 3.202594 4.409870 2.983539 10.038671 4.214656 14 C 4.648034 5.826011 2.473918 10.050323 5.714330 15 C 5.693068 6.874248 3.147751 10.340324 6.712894 16 C 4.976051 6.489070 1.307339 8.893923 6.197959 17 C 6.471965 8.142873 2.311227 7.761548 7.739844 18 C 5.757859 7.666514 1.379006 6.862202 7.074494 19 C 8.953789 11.197902 6.480319 1.169332 10.082792 20 C 6.252829 8.352450 2.458009 5.398676 7.561954 21 C 7.305034 9.370595 3.740384 4.834697 8.580300 22 C 8.057349 10.204850 4.881472 3.514306 9.290087 23 C 7.896190 10.132766 5.088891 2.592951 9.093698 24 C 6.933108 9.199892 4.239225 3.514649 8.138538 25 C 6.050128 8.271293 2.855782 4.836162 7.325611 26 C 3.627835 4.127202 4.442730 11.398029 4.236638 27 C 3.938390 4.397082 5.219538 11.625277 4.351461 28 C 4.901443 4.786844 6.567953 12.956217 4.992890 29 C 5.531518 4.948488 7.231363 14.014604 5.499096 30 C 5.309839 4.697149 6.697601 13.835957 5.400187 31 C 4.415366 4.277728 5.365368 12.591030 4.793755 32 H 2.100613 2.149097 6.898789 10.994831 1.081526 33 H 3.241496 2.154238 6.143074 12.580486 3.146214 34 H 3.467156 5.388844 1.993557 8.218748 4.707018 35 H 5.078683 5.890693 3.324472 10.950963 6.019637 36 H 7.360993 9.005772 3.354893 7.717733 8.610284 37 H 7.722427 9.657002 4.089836 5.638105 8.983024 38 H 8.950825 11.055216 5.843955 3.495878 10.157495 39 H 7.090648 9.364617 4.874847 3.496905 8.224430 40 H 5.460337 7.664398 2.496183 5.650481 6.723481 41 H 3.851607 4.740574 4.979194 10.852909 4.378650 42 H 6.440068 5.620750 8.305836 15.029162 6.256591 43 H 6.090306 5.211770 7.450826 14.726005 6.095663 44 H 3.298870 3.921190 3.823880 10.733759 4.121423 45 H 2.633205 4.225231 2.736632 9.025760 3.836836 46 H 5.626576 7.055301 2.954968 9.604011 6.694429 47 H 6.660072 7.841172 3.452774 10.520245 7.714425 48 H 5.888948 6.771368 4.155432 11.297858 6.747180 11 12 13 14 15 11 C 0.000000 12 C 2.515376 0.000000 13 C 3.431058 1.551518 0.000000 14 C 4.707648 2.535566 1.563629 0.000000 15 C 5.859061 3.902072 2.550977 1.528018 0.000000 16 C 5.394798 2.910485 2.514597 1.500353 2.483829 17 C 7.097427 4.665390 4.789208 3.907867 4.700180 18 C 6.752907 4.300609 4.265171 3.664030 4.343249 19 C 10.825801 8.914574 8.947356 8.912593 9.234129 20 C 7.606479 5.292405 5.287561 4.924040 5.459774 21 C 8.638182 6.388131 6.563359 6.147211 6.740702 22 C 9.599422 7.465935 7.630545 7.343786 7.853359 23 C 9.655538 7.625814 7.649958 7.540597 7.912118 24 C 8.746730 6.737472 6.590969 6.586634 6.858429 25 C 7.684843 5.523721 5.325692 5.223291 5.555157 26 C 3.252405 2.522728 1.519439 2.531625 3.013100 27 C 3.901923 3.609173 2.533829 3.604338 3.642687 28 C 4.464377 4.744896 3.805794 4.753037 4.655974 29 C 4.515921 5.091806 4.348111 5.118875 5.136558 30 C 3.955166 4.385795 3.843152 4.429931 4.712170 31 C 3.279935 3.093688 2.554033 3.137887 3.689384 32 H 3.128180 4.465534 5.111617 6.634115 7.548557 33 H 1.081814 2.835309 3.696625 4.727814 5.893120 34 H 4.686814 2.642964 1.925489 2.489070 3.032703 35 H 4.658741 2.757457 2.163990 1.094441 2.151401 36 H 7.965725 5.605540 5.841165 4.944091 5.710693 37 H 8.838827 6.579352 6.873481 6.320531 7.013970 38 H 10.450883 8.352794 8.605952 8.278752 8.826596 39 H 9.029340 7.172771 6.917965 7.059277 7.206772 40 H 7.098506 4.988316 4.574458 4.590439 4.798038 41 H 4.392959 3.863048 2.732687 3.840458 3.757352 42 H 5.332899 6.139719 5.431581 6.169090 6.103174 43 H 4.449737 5.054950 4.690715 5.112742 5.449086 44 H 2.654474 1.091845 2.191421 2.684190 4.146163 45 H 3.293208 1.092520 2.170632 2.847213 4.224233 46 H 6.175726 4.193866 2.780761 2.165356 1.092582 47 H 6.759752 4.699438 3.506430 2.169711 1.092232 48 H 5.800269 4.238773 2.808596 2.169983 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429482 0.000000 18 C 2.226770 1.375399 0.000000 19 C 7.733953 6.605945 5.692872 0.000000 20 C 3.590366 2.532528 1.463574 4.229345 0.000000 21 C 4.722958 3.010337 2.498957 3.714141 1.404355 22 C 5.977531 4.391582 3.769257 2.450756 2.425968 23 C 6.326434 5.207258 4.269256 1.423619 2.805726 24 C 5.537513 4.951976 3.761047 2.450526 2.426261 25 C 4.153833 3.776239 2.485150 3.715136 1.403701 26 C 3.852234 6.211794 5.752794 10.333085 6.776358 27 C 4.871192 7.232862 6.580539 10.623408 7.422546 28 C 6.121905 8.517669 7.930735 11.972471 8.803706 29 C 6.565404 8.952034 8.557064 12.991546 9.576553 30 C 5.853362 8.156130 7.944980 12.764303 9.092591 31 C 4.509971 6.791469 6.584786 11.500574 7.751853 32 H 7.064826 8.522666 7.757301 10.193107 8.080264 33 H 5.514337 7.236962 7.078073 11.540745 8.081095 34 H 2.486348 4.246790 3.239114 7.153865 3.849094 35 H 2.115868 4.250117 4.327503 9.799390 5.695786 36 H 3.488254 1.080458 2.219179 6.602235 2.938515 37 H 4.833635 2.704974 2.726324 4.579802 2.163779 38 H 6.867146 5.048316 4.643284 2.673781 3.409288 39 H 6.178322 5.896456 4.631372 2.673830 3.409653 40 H 3.771386 4.056464 2.687179 4.589933 2.152410 41 H 4.901292 7.160416 6.328262 9.894426 6.988267 42 H 7.629375 10.018091 9.635098 14.020343 10.650796 43 H 6.494903 8.699545 8.633004 13.636708 9.852078 44 H 3.085098 4.702454 4.656029 9.624088 5.808875 45 H 2.639211 3.937307 3.488310 7.937520 4.366255 46 H 2.766704 4.824745 4.179547 8.535219 5.058658 47 H 2.708399 4.543909 4.408213 9.406259 5.572091 48 H 3.437479 5.730975 5.397739 10.208357 6.505744 21 22 23 24 25 21 C 0.000000 22 C 1.383416 0.000000 23 C 2.413028 1.404615 0.000000 24 C 2.789019 2.428002 1.403300 0.000000 25 C 2.414963 2.789259 2.413211 1.384808 0.000000 26 C 8.072372 9.120845 9.071406 7.943261 6.720469 27 C 8.778657 9.700386 9.455848 8.213868 7.111035 28 C 10.159764 11.086356 10.824878 9.565441 8.483320 29 C 10.891394 11.915581 11.782913 10.582703 9.422315 30 C 10.339075 11.457707 11.485423 10.382021 9.138550 31 C 8.976286 10.114341 10.196655 9.141765 7.869651 32 H 9.063276 9.639319 9.322442 8.367039 7.704920 33 H 9.090373 10.146702 10.312336 9.438126 8.296208 34 H 5.210873 6.095213 5.911045 4.753996 3.560070 35 H 6.809986 8.078425 8.404064 7.535721 6.158791 36 H 2.898587 4.227201 5.275605 5.303455 4.312107 37 H 1.085389 2.131169 3.391042 3.874308 3.404050 38 H 2.146027 1.084673 2.159601 3.410328 3.873916 39 H 3.873825 3.410609 2.158430 1.084817 2.147405 40 H 3.397126 3.873755 3.396792 2.142086 1.084519 41 H 8.365540 9.174547 8.796785 7.499058 6.495146 42 H 11.971008 12.986797 12.829098 11.610154 10.469391 43 H 11.047541 12.217006 12.330380 11.277084 10.003256 44 H 6.799713 7.974145 8.295170 7.508928 6.250113 45 H 5.391126 6.444228 6.649793 5.851954 4.670897 46 H 6.401453 7.385128 7.276112 6.131066 4.909477 47 H 6.746356 7.898393 8.071391 7.124949 5.825286 48 H 7.805851 8.904027 8.909491 7.800345 6.524832 26 27 28 29 30 26 C 0.000000 27 C 1.395746 0.000000 28 C 2.408100 1.386631 0.000000 29 C 2.828788 2.432233 1.386540 0.000000 30 C 2.446449 2.789515 2.382342 1.390941 0.000000 31 C 1.395223 2.379477 2.719820 2.394090 1.385140 32 H 5.121975 5.020803 5.579605 6.189660 6.264277 33 H 3.350858 4.192460 4.596194 4.331599 3.506779 34 H 3.189586 3.605252 4.991207 5.874872 5.631570 35 H 2.730425 3.991502 4.940255 5.003718 4.067751 36 H 7.256161 8.303505 9.581213 9.979100 9.133646 37 H 8.384747 9.227402 10.590232 11.206628 10.532209 38 H 10.109576 10.735066 12.121671 12.918975 12.413495 39 H 8.159905 8.248131 9.552496 10.664872 10.604382 40 H 5.877997 6.150206 7.506094 8.500654 8.312326 41 H 2.149265 1.082550 2.147772 3.406716 3.871937 42 H 3.912298 3.407976 2.148897 1.083722 2.164054 43 H 3.413201 3.872905 3.380129 2.164198 1.083952 44 H 2.886907 4.169720 5.142900 5.207684 4.246078 45 H 3.452270 4.429537 5.663677 6.125350 5.460674 46 H 3.366940 3.676587 4.786159 5.527779 5.329338 47 H 4.011786 4.693241 5.619078 5.980427 5.464841 48 H 2.673091 3.129465 3.896350 4.276449 3.952192 31 32 33 34 35 31 C 0.000000 32 H 5.755431 0.000000 33 H 2.928068 4.162242 0.000000 34 H 4.428735 5.345846 5.239405 0.000000 35 H 2.810588 7.019100 4.429845 3.500986 0.000000 36 H 7.772760 9.375183 8.074679 5.287713 5.190561 37 H 9.152022 9.541586 9.186299 5.762673 6.831794 38 H 11.056085 10.494005 10.974678 7.133118 8.952269 39 H 9.436262 8.340408 9.791933 5.008622 8.069542 40 H 7.098715 7.111316 7.729198 2.710486 5.607343 41 H 3.369030 4.893371 4.885584 3.168952 4.475760 42 H 3.388197 6.862511 5.097357 6.928775 6.008015 43 H 2.136765 6.981456 3.772997 6.552452 4.550935 44 H 2.965752 5.171603 2.555606 3.555491 2.462504 45 H 4.145880 4.707915 3.725016 2.418990 3.245297 46 H 4.338527 7.417873 6.387578 2.588156 3.061201 47 H 4.487370 8.573261 6.703912 3.864246 2.511657 48 H 3.169290 7.582565 5.752997 3.681386 2.477234 36 37 38 39 40 36 H 0.000000 37 H 2.232517 0.000000 38 H 4.672992 2.455111 0.000000 39 H 6.326359 4.959093 4.305858 0.000000 40 H 4.797897 4.301114 4.958420 2.472145 0.000000 41 H 8.236716 8.925515 10.232588 7.428126 5.482487 42 H 11.040420 12.289104 13.994673 11.654272 9.529648 43 H 9.622935 11.155395 13.139046 11.554006 9.223957 44 H 5.560673 6.823474 8.795064 8.037901 5.804834 45 H 4.832545 5.593657 7.307996 6.365506 4.282515 46 H 5.848908 6.831489 8.403328 6.367228 4.052690 47 H 5.452277 6.918940 8.815424 7.555267 5.196062 48 H 6.739001 8.085081 9.889850 8.068515 5.695680 41 42 43 44 45 41 H 0.000000 42 H 4.291045 0.000000 43 H 4.955417 2.522569 0.000000 44 H 4.632583 6.216619 4.706563 0.000000 45 H 4.472114 7.182800 6.133298 1.771174 0.000000 46 H 3.471051 6.488600 6.182124 4.678702 4.365840 47 H 4.830376 6.896363 6.073677 4.789754 4.920378 48 H 3.437128 5.176132 4.688036 4.427516 4.788931 46 47 48 46 H 0.000000 47 H 1.773061 0.000000 48 H 1.772135 1.770305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417189 0.0697083 0.0646246 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.9147609842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.002768 -0.000333 -0.000065 Rot= 1.000000 0.000001 0.000036 -0.000063 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3358 2889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2422 2159. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976714 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005792 0.000009672 0.000013183 2 9 -0.000001608 0.000007411 0.000014670 3 9 -0.000008492 0.000002442 0.000003989 4 8 0.000013647 -0.000004478 -0.000016998 5 7 0.000048353 0.000001606 0.000003524 6 7 -0.000029264 -0.000019134 -0.000013162 7 7 0.000000076 0.000016472 -0.000017259 8 7 0.000025637 -0.000008514 0.000019338 9 7 0.000018867 -0.000031801 0.000011708 10 6 0.000002556 -0.000000540 0.000012559 11 6 -0.000006485 0.000029165 0.000007334 12 6 -0.000014396 0.000034395 0.000028366 13 6 0.000015437 -0.000034205 -0.000009895 14 6 -0.000027041 -0.000010791 -0.000009615 15 6 0.000001686 -0.000000458 -0.000007856 16 6 -0.000011856 0.000000531 -0.000006876 17 6 0.000002254 -0.000011907 0.000001293 18 6 -0.000010373 0.000014250 -0.000006341 19 6 -0.000020191 0.000052651 -0.000019501 20 6 -0.000004489 0.000000475 0.000001342 21 6 -0.000005200 0.000007818 0.000016336 22 6 -0.000007493 -0.000005233 0.000022791 23 6 0.000004404 -0.000015635 -0.000009049 24 6 0.000020432 -0.000010517 -0.000011998 25 6 0.000009629 -0.000004830 -0.000006716 26 6 -0.000007388 0.000014338 0.000007111 27 6 -0.000013037 0.000006732 -0.000012491 28 6 0.000024082 -0.000016309 -0.000011537 29 6 -0.000027823 0.000007593 0.000019159 30 6 -0.000004922 0.000013074 -0.000013395 31 6 0.000015406 -0.000021481 -0.000008071 32 1 -0.000003386 -0.000002653 -0.000002175 33 1 -0.000004671 -0.000022053 -0.000002003 34 1 -0.000003239 0.000005630 0.000008607 35 1 0.000004140 -0.000007300 0.000004793 36 1 -0.000001495 -0.000002713 -0.000000976 37 1 0.000007574 -0.000000950 -0.000002733 38 1 -0.000000419 0.000001433 -0.000004843 39 1 -0.000001468 0.000000326 -0.000004582 40 1 0.000000696 -0.000000901 -0.000000479 41 1 0.000001927 -0.000004363 0.000000827 42 1 -0.000000804 0.000000288 -0.000003412 43 1 0.000002794 -0.000000595 0.000001441 44 1 0.000012180 -0.000009766 0.000004245 45 1 -0.000014427 0.000008994 -0.000004211 46 1 -0.000003495 -0.000000926 0.000000347 47 1 0.000001898 0.000007493 0.000000915 48 1 -0.000006005 0.000005263 0.000002296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052651 RMS 0.000013422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042137 RMS 0.000008415 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 DE= -2.42D-07 DEPred=-4.03D-07 R= 6.00D-01 Trust test= 6.00D-01 RLast= 7.13D-03 DXMaxT set to 8.08D-02 ITU= 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00189 0.00268 0.00352 0.00752 0.00903 Eigenvalues --- 0.00996 0.01160 0.01261 0.01387 0.01595 Eigenvalues --- 0.01740 0.01814 0.01883 0.02039 0.02048 Eigenvalues --- 0.02122 0.02128 0.02135 0.02173 0.02176 Eigenvalues --- 0.02185 0.02201 0.02208 0.02214 0.02230 Eigenvalues --- 0.02238 0.02247 0.02252 0.02259 0.02287 Eigenvalues --- 0.02357 0.02379 0.02457 0.02548 0.02774 Eigenvalues --- 0.03562 0.04417 0.04642 0.05053 0.05496 Eigenvalues --- 0.05607 0.05627 0.05887 0.06497 0.06882 Eigenvalues --- 0.07170 0.08039 0.08740 0.09572 0.12546 Eigenvalues --- 0.15336 0.15832 0.15960 0.15980 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16012 0.16038 0.16075 0.16289 0.16918 Eigenvalues --- 0.19175 0.19353 0.20540 0.21917 0.22082 Eigenvalues --- 0.22638 0.22966 0.23358 0.23589 0.23795 Eigenvalues --- 0.23934 0.24562 0.24699 0.24967 0.24993 Eigenvalues --- 0.25006 0.25071 0.25204 0.25906 0.26497 Eigenvalues --- 0.29287 0.29294 0.29682 0.30089 0.31538 Eigenvalues --- 0.31852 0.33597 0.34080 0.34458 0.34521 Eigenvalues --- 0.34573 0.34706 0.34831 0.35278 0.35397 Eigenvalues --- 0.35411 0.35443 0.35491 0.35523 0.35543 Eigenvalues --- 0.35778 0.35892 0.35971 0.36467 0.36679 Eigenvalues --- 0.38665 0.40438 0.41442 0.42248 0.42303 Eigenvalues --- 0.42897 0.43738 0.45177 0.45378 0.46235 Eigenvalues --- 0.46471 0.46713 0.46908 0.47185 0.47729 Eigenvalues --- 0.47981 0.48711 0.49051 0.50037 0.51614 Eigenvalues --- 0.52156 0.53222 0.53668 0.55117 0.58941 Eigenvalues --- 0.62477 0.66135 1.22666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.49716797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83045 0.26094 -0.02277 -0.01197 -0.11607 RFO-DIIS coefs: 0.05942 Iteration 1 RMS(Cart)= 0.00101776 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29227 0.00000 0.00001 0.00000 0.00001 3.29228 R2 3.23567 -0.00001 0.00001 -0.00003 -0.00002 3.23565 R3 2.57068 0.00001 0.00003 0.00001 0.00004 2.57072 R4 2.54794 -0.00001 -0.00004 0.00001 -0.00003 2.54791 R5 2.66565 0.00001 -0.00002 0.00001 -0.00001 2.66564 R6 1.84133 0.00001 -0.00002 0.00002 -0.00000 1.84133 R7 2.56795 -0.00003 0.00000 -0.00006 -0.00005 2.56789 R8 2.54946 0.00000 0.00001 0.00000 0.00002 2.54947 R9 2.73294 0.00001 -0.00003 0.00003 -0.00000 2.73294 R10 2.50724 0.00001 0.00000 0.00001 0.00002 2.50726 R11 2.56864 0.00002 -0.00001 0.00004 0.00003 2.56867 R12 2.50094 0.00000 -0.00001 0.00001 -0.00000 2.50094 R13 2.47051 0.00003 -0.00000 0.00004 0.00003 2.47055 R14 2.60594 0.00000 -0.00001 0.00001 -0.00000 2.60594 R15 2.20972 0.00003 -0.00000 0.00002 0.00002 2.20974 R16 2.04379 -0.00000 0.00000 -0.00001 -0.00001 2.04378 R17 2.04433 -0.00000 -0.00001 -0.00000 -0.00001 2.04432 R18 2.93194 0.00004 0.00003 0.00012 0.00014 2.93209 R19 2.06329 -0.00002 0.00000 -0.00005 -0.00005 2.06324 R20 2.06456 -0.00001 -0.00000 -0.00001 -0.00001 2.06456 R21 2.95483 0.00002 0.00001 0.00005 0.00005 2.95488 R22 2.87132 0.00001 0.00002 0.00001 0.00003 2.87135 R23 2.88754 -0.00000 0.00000 -0.00002 -0.00002 2.88752 R24 2.83526 0.00001 0.00000 0.00001 0.00001 2.83527 R25 2.06819 -0.00001 0.00000 -0.00001 -0.00001 2.06818 R26 2.06468 -0.00000 -0.00000 -0.00000 -0.00000 2.06468 R27 2.06402 -0.00001 -0.00001 -0.00001 -0.00002 2.06400 R28 2.06555 -0.00000 0.00000 -0.00001 -0.00000 2.06555 R29 2.59913 -0.00001 0.00000 -0.00001 -0.00001 2.59912 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 -0.00000 0.00000 -0.00000 0.00000 2.76576 R32 2.69025 -0.00002 -0.00001 -0.00002 -0.00003 2.69022 R33 2.65385 0.00001 0.00001 0.00001 0.00002 2.65386 R34 2.65261 0.00001 0.00002 0.00000 0.00002 2.65263 R35 2.61428 -0.00000 -0.00001 0.00001 -0.00000 2.61427 R36 2.05109 -0.00001 -0.00000 -0.00001 -0.00001 2.05108 R37 2.65434 0.00002 0.00001 0.00001 0.00003 2.65436 R38 2.04974 -0.00000 0.00000 -0.00001 -0.00001 2.04973 R39 2.65185 0.00001 0.00000 0.00001 0.00002 2.65187 R40 2.61691 -0.00000 -0.00001 0.00001 -0.00000 2.61690 R41 2.05001 -0.00000 0.00001 -0.00001 -0.00000 2.05000 R42 2.04944 -0.00000 -0.00000 0.00000 -0.00000 2.04944 R43 2.63758 0.00001 0.00001 -0.00000 0.00001 2.63758 R44 2.63659 -0.00001 -0.00004 0.00002 -0.00002 2.63657 R45 2.62035 0.00000 0.00002 -0.00001 0.00000 2.62036 R46 2.04572 0.00001 -0.00001 0.00002 0.00001 2.04574 R47 2.62018 0.00001 0.00002 0.00001 0.00003 2.62021 R48 2.62850 -0.00001 -0.00001 -0.00001 -0.00002 2.62848 R49 2.04794 0.00000 0.00000 0.00001 0.00001 2.04795 R50 2.61754 0.00001 -0.00000 0.00001 0.00000 2.61754 R51 2.04837 -0.00000 -0.00000 -0.00001 -0.00001 2.04836 A1 1.55996 0.00001 0.00000 0.00001 0.00001 1.55997 A2 1.85405 -0.00001 -0.00000 -0.00002 -0.00003 1.85402 A3 1.91527 0.00002 -0.00003 0.00005 0.00003 1.91530 A4 2.12339 0.00001 0.00009 -0.00002 0.00006 2.12345 A5 2.23827 -0.00002 -0.00008 -0.00001 -0.00009 2.23818 A6 1.77518 -0.00001 0.00004 -0.00005 -0.00001 1.77517 A7 1.77912 -0.00002 0.00004 -0.00006 -0.00002 1.77910 A8 1.95387 -0.00001 -0.00001 -0.00003 -0.00004 1.95384 A9 2.02273 0.00001 -0.00004 0.00006 0.00001 2.02274 A10 2.11366 -0.00001 0.00002 -0.00003 -0.00001 2.11364 A11 2.14675 -0.00000 0.00002 -0.00002 0.00000 2.14675 A12 1.93240 0.00000 -0.00001 0.00000 -0.00001 1.93239 A13 2.13594 -0.00002 -0.00005 -0.00006 -0.00011 2.13584 A14 2.21468 0.00002 0.00006 0.00006 0.00012 2.21479 A15 1.96920 0.00001 -0.00001 0.00008 0.00007 1.96927 A16 1.87562 -0.00000 -0.00006 -0.00001 -0.00007 1.87555 A17 1.88734 0.00000 0.00011 0.00001 0.00013 1.88746 A18 1.93379 -0.00000 -0.00001 -0.00003 -0.00003 1.93375 A19 1.90463 0.00000 -0.00003 0.00004 0.00000 1.90463 A20 1.89118 -0.00000 -0.00000 -0.00009 -0.00009 1.89108 A21 1.91593 0.00001 0.00003 0.00002 0.00005 1.91598 A22 1.92639 0.00001 -0.00001 0.00003 0.00002 1.92641 A23 1.86507 -0.00000 0.00008 -0.00005 0.00002 1.86510 A24 1.90182 -0.00001 -0.00002 -0.00005 -0.00007 1.90175 A25 1.92793 -0.00000 -0.00002 0.00008 0.00006 1.92799 A26 1.92666 -0.00000 -0.00006 -0.00002 -0.00008 1.92658 A27 1.94074 -0.00001 -0.00002 0.00003 0.00001 1.94075 A28 1.92496 0.00001 -0.00009 0.00004 -0.00005 1.92491 A29 1.87958 -0.00000 0.00001 -0.00004 -0.00003 1.87954 A30 1.92342 0.00001 0.00006 0.00006 0.00012 1.92354 A31 1.90461 -0.00000 0.00001 -0.00004 -0.00003 1.90459 A32 1.88918 -0.00001 0.00003 -0.00006 -0.00003 1.88915 A33 1.92567 0.00000 -0.00002 0.00005 0.00003 1.92570 A34 1.93207 -0.00000 0.00000 -0.00003 -0.00003 1.93204 A35 1.93160 -0.00001 0.00001 -0.00005 -0.00004 1.93156 A36 1.89356 0.00000 0.00001 0.00001 0.00001 1.89358 A37 1.89108 0.00000 -0.00001 0.00004 0.00003 1.89111 A38 1.88867 0.00000 0.00001 -0.00002 -0.00000 1.88866 A39 1.98746 -0.00001 0.00001 -0.00000 0.00000 1.98746 A40 2.14180 -0.00002 0.00006 -0.00007 -0.00001 2.14179 A41 2.15391 0.00003 -0.00006 0.00007 0.00001 2.15392 A42 1.93218 -0.00000 -0.00002 0.00000 -0.00001 1.93217 A43 2.10148 -0.00000 0.00001 -0.00002 -0.00001 2.10147 A44 2.24941 0.00000 0.00000 0.00002 0.00002 2.24943 A45 1.99126 0.00001 0.00002 0.00002 0.00004 1.99130 A46 2.08863 0.00000 -0.00002 0.00001 -0.00000 2.08863 A47 2.20327 -0.00001 -0.00000 -0.00003 -0.00004 2.20323 A48 2.11564 -0.00001 -0.00001 -0.00000 -0.00001 2.11562 A49 2.09696 -0.00000 -0.00000 -0.00001 -0.00001 2.09695 A50 2.07059 0.00001 0.00001 0.00002 0.00003 2.07061 A51 2.11126 -0.00000 -0.00001 -0.00000 -0.00001 2.11125 A52 2.09720 -0.00000 0.00000 -0.00001 -0.00001 2.09719 A53 2.07468 0.00000 0.00000 0.00001 0.00002 2.07469 A54 2.09224 -0.00001 -0.00001 -0.00002 -0.00003 2.09222 A55 2.09999 -0.00000 0.00000 -0.00001 -0.00001 2.09999 A56 2.09094 0.00001 0.00001 0.00003 0.00003 2.09097 A57 2.09640 -0.00001 -0.00001 -0.00002 -0.00003 2.09637 A58 2.09768 -0.00001 -0.00001 -0.00001 -0.00002 2.09766 A59 2.08910 0.00002 0.00001 0.00003 0.00005 2.08915 A60 2.09242 -0.00001 -0.00001 -0.00002 -0.00003 2.09239 A61 2.09076 0.00001 0.00000 0.00002 0.00003 2.09079 A62 2.10000 0.00000 0.00000 0.00000 0.00000 2.10001 A63 2.11075 -0.00000 -0.00001 0.00000 -0.00001 2.11075 A64 2.08078 0.00000 0.00000 -0.00001 -0.00000 2.08078 A65 2.09163 0.00000 0.00001 0.00000 0.00001 2.09164 A66 2.10607 0.00001 0.00008 -0.00005 0.00004 2.10611 A67 2.13513 -0.00001 -0.00008 0.00007 -0.00002 2.13512 A68 2.04174 -0.00000 -0.00000 -0.00001 -0.00001 2.04173 A69 2.09222 0.00000 0.00000 0.00001 0.00002 2.09224 A70 2.08995 -0.00000 -0.00000 -0.00002 -0.00002 2.08993 A71 2.10101 -0.00000 -0.00000 0.00000 0.00000 2.10101 A72 2.06892 0.00000 0.00001 0.00001 0.00002 2.06894 A73 2.07485 0.00001 0.00001 0.00001 0.00002 2.07487 A74 2.13941 -0.00001 -0.00002 -0.00002 -0.00004 2.13937 A75 2.06169 0.00001 0.00001 0.00003 0.00004 2.06173 A76 2.10140 -0.00001 -0.00002 -0.00002 -0.00004 2.10136 A77 2.12008 -0.00000 0.00001 -0.00001 0.00000 2.12009 A78 2.07998 -0.00001 -0.00001 -0.00003 -0.00004 2.07994 A79 2.12000 0.00000 0.00002 -0.00001 0.00001 2.12001 A80 2.08319 0.00001 -0.00001 0.00003 0.00003 2.08322 A81 2.07687 -0.00001 -0.00005 0.00002 -0.00004 2.07684 A82 2.05473 0.00000 0.00003 -0.00003 0.00000 2.05473 A83 2.15131 0.00001 0.00002 0.00001 0.00003 2.15134 A84 3.14134 0.00001 0.00005 0.00004 0.00009 3.14143 A85 3.14121 0.00003 0.00049 0.00000 0.00050 3.14171 D1 0.00045 -0.00001 -0.00007 -0.00013 -0.00020 0.00025 D2 3.13699 -0.00000 0.00013 -0.00002 0.00011 3.13710 D3 0.00450 0.00001 0.00005 0.00013 0.00018 0.00468 D4 -3.12203 0.00000 0.00007 0.00011 0.00017 -3.12186 D5 1.23654 -0.00000 -0.00010 -0.00008 -0.00018 1.23636 D6 -0.86011 -0.00001 -0.00009 -0.00004 -0.00013 -0.86024 D7 -2.95555 -0.00000 -0.00006 -0.00000 -0.00007 -2.95561 D8 0.01019 0.00000 0.00008 0.00001 0.00008 0.01027 D9 3.04107 0.00000 -0.00007 0.00013 0.00007 3.04113 D10 -0.01252 -0.00000 -0.00005 0.00005 -0.00000 -0.01253 D11 -3.13569 -0.00001 -0.00013 -0.00013 -0.00026 -3.13595 D12 -3.03409 -0.00000 0.00009 -0.00009 0.00000 -3.03409 D13 0.12593 -0.00001 0.00001 -0.00026 -0.00025 0.12568 D14 -1.34164 -0.00000 0.00074 -0.00005 0.00070 -1.34094 D15 2.80472 0.00000 0.00080 -0.00005 0.00075 2.80546 D16 0.76663 0.00001 0.00077 0.00006 0.00083 0.76746 D17 1.66716 -0.00000 0.00058 0.00011 0.00069 1.66784 D18 -0.46968 0.00000 0.00063 0.00010 0.00073 -0.46894 D19 -2.50776 0.00001 0.00061 0.00021 0.00082 -2.50694 D20 -0.00505 -0.00001 -0.00008 -0.00006 -0.00015 -0.00520 D21 3.12643 0.00000 0.00000 -0.00000 0.00000 3.12644 D22 -0.00205 0.00001 0.00005 0.00009 0.00015 -0.00190 D23 -3.13332 -0.00000 -0.00003 0.00003 -0.00001 -3.13333 D24 0.00861 -0.00000 -0.00000 -0.00008 -0.00008 0.00853 D25 3.13075 0.00000 0.00008 0.00011 0.00019 3.13094 D26 -0.00530 0.00000 0.00006 0.00010 0.00016 -0.00514 D27 3.14138 0.00000 -0.00013 -0.00002 -0.00015 3.14123 D28 0.00896 0.00000 -0.00002 -0.00000 -0.00002 0.00894 D29 -3.13955 -0.00000 0.00001 -0.00009 -0.00008 -3.13963 D30 1.22712 0.00000 0.00075 0.00002 0.00077 1.22789 D31 -2.94455 0.00001 0.00074 0.00004 0.00078 -2.94376 D32 -0.82521 0.00000 0.00065 0.00003 0.00068 -0.82453 D33 -2.95219 0.00000 0.00067 0.00004 0.00070 -2.95148 D34 -0.84067 0.00001 0.00066 0.00006 0.00071 -0.83995 D35 1.27868 -0.00000 0.00057 0.00004 0.00061 1.27928 D36 -0.87126 -0.00001 0.00064 -0.00007 0.00057 -0.87069 D37 1.24026 0.00000 0.00063 -0.00005 0.00058 1.24084 D38 -2.92358 -0.00001 0.00054 -0.00007 0.00047 -2.92311 D39 -0.99625 -0.00000 0.00025 -0.00026 -0.00000 -0.99626 D40 1.14298 0.00001 0.00026 -0.00013 0.00013 1.14310 D41 -3.08209 0.00000 0.00025 -0.00020 0.00004 -3.08205 D42 -3.10137 -0.00001 0.00023 -0.00027 -0.00003 -3.10140 D43 -0.96214 -0.00000 0.00024 -0.00014 0.00010 -0.96204 D44 1.09598 -0.00001 0.00023 -0.00021 0.00001 1.09599 D45 1.06171 -0.00000 0.00031 -0.00032 -0.00001 1.06170 D46 -3.08225 0.00001 0.00031 -0.00019 0.00012 -3.08213 D47 -1.02413 0.00000 0.00030 -0.00026 0.00003 -1.02410 D48 0.02197 0.00001 0.00023 0.00035 0.00059 0.02256 D49 -3.09533 0.00001 0.00029 0.00002 0.00032 -3.09501 D50 2.10534 0.00001 0.00031 0.00039 0.00069 2.10603 D51 -1.01196 0.00001 0.00036 0.00006 0.00042 -1.01154 D52 -2.07329 0.00000 0.00024 0.00036 0.00059 -2.07269 D53 1.09260 0.00000 0.00029 0.00003 0.00032 1.09292 D54 1.02210 0.00001 -0.00010 0.00009 -0.00001 1.02208 D55 3.11837 0.00001 -0.00010 0.00011 0.00001 3.11838 D56 -1.07079 0.00000 -0.00008 0.00004 -0.00004 -1.07083 D57 -1.11802 -0.00000 -0.00001 -0.00003 -0.00004 -1.11807 D58 0.97825 -0.00000 -0.00002 -0.00001 -0.00002 0.97823 D59 3.07228 -0.00001 0.00000 -0.00008 -0.00007 3.07221 D60 3.09295 -0.00000 -0.00009 0.00003 -0.00006 3.09289 D61 -1.09396 0.00000 -0.00010 0.00006 -0.00004 -1.09400 D62 1.00007 -0.00000 -0.00008 -0.00002 -0.00009 0.99997 D63 2.28022 -0.00000 -0.00052 -0.00013 -0.00065 2.27957 D64 -0.86691 -0.00000 -0.00031 0.00000 -0.00031 -0.86722 D65 -1.85361 -0.00000 -0.00056 -0.00002 -0.00058 -1.85419 D66 1.28245 0.00000 -0.00035 0.00011 -0.00024 1.28221 D67 0.22802 -0.00000 -0.00049 -0.00007 -0.00056 0.22746 D68 -2.91911 -0.00000 -0.00028 0.00006 -0.00022 -2.91933 D69 -0.00851 -0.00001 -0.00003 -0.00010 -0.00013 -0.00863 D70 3.14054 -0.00000 -0.00006 -0.00001 -0.00006 3.14048 D71 3.11640 -0.00000 -0.00005 -0.00008 -0.00012 3.11628 D72 -0.01774 -0.00000 -0.00007 0.00002 -0.00006 -0.01780 D73 3.00738 -0.00000 0.00005 -0.00032 -0.00027 3.00710 D74 -0.13426 -0.00000 0.00007 -0.00035 -0.00028 -0.13454 D75 -0.14205 -0.00001 0.00008 -0.00042 -0.00034 -0.14239 D76 2.99950 -0.00001 0.00010 -0.00044 -0.00035 2.99915 D77 3.13760 -0.00000 0.00002 -0.00005 -0.00003 3.13757 D78 -0.01521 -0.00000 0.00002 -0.00004 -0.00002 -0.01523 D79 -0.00395 -0.00000 0.00001 -0.00003 -0.00002 -0.00397 D80 3.12643 -0.00000 0.00000 -0.00002 -0.00001 3.12642 D81 -3.13892 0.00000 -0.00003 0.00005 0.00002 -3.13890 D82 -0.00343 0.00000 -0.00001 0.00001 0.00000 -0.00342 D83 0.00263 0.00000 -0.00001 0.00003 0.00001 0.00264 D84 3.13812 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D85 0.00265 0.00000 0.00001 0.00001 0.00002 0.00268 D86 3.13902 0.00000 0.00000 0.00001 0.00001 3.13903 D87 -3.12787 0.00000 0.00001 0.00000 0.00002 -3.12785 D88 0.00849 -0.00000 0.00001 -0.00000 0.00000 0.00850 D89 3.13974 -0.00000 -0.00002 -0.00000 -0.00002 3.13972 D90 0.00002 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 D91 0.00335 -0.00000 -0.00001 0.00000 -0.00001 0.00334 D92 -3.13637 -0.00000 -0.00001 0.00001 -0.00001 -3.13638 D93 -3.14104 0.00000 0.00001 0.00000 0.00001 -3.14102 D94 0.00250 0.00000 -0.00000 0.00001 0.00001 0.00251 D95 -0.00132 0.00000 0.00001 -0.00000 0.00001 -0.00130 D96 -3.14096 0.00000 -0.00000 0.00001 0.00001 -3.14095 D97 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 D98 -3.13549 -0.00000 -0.00001 0.00002 0.00001 -3.13548 D99 3.13960 -0.00000 0.00002 -0.00002 -0.00000 3.13959 D100 0.00414 0.00000 0.00000 0.00001 0.00002 0.00416 D101 -3.12449 -0.00000 0.00000 -0.00019 -0.00018 -3.12467 D102 0.01497 -0.00000 0.00000 -0.00017 -0.00017 0.01480 D103 -0.00593 -0.00000 -0.00005 0.00013 0.00008 -0.00585 D104 3.13353 0.00000 -0.00005 0.00014 0.00009 3.13362 D105 0.00837 0.00001 0.00009 0.00006 0.00015 0.00851 D106 3.12409 -0.00000 -0.00000 0.00013 0.00013 3.12422 D107 -3.10978 0.00001 0.00014 -0.00026 -0.00012 -3.10990 D108 0.00594 -0.00000 0.00005 -0.00018 -0.00013 0.00581 D109 -3.14117 0.00000 -0.00000 -0.00002 -0.00002 -3.14119 D110 0.00123 0.00000 0.00002 -0.00002 -0.00000 0.00123 D111 0.00257 -0.00000 -0.00000 -0.00004 -0.00004 0.00253 D112 -3.13821 0.00000 0.00001 -0.00003 -0.00002 -3.13823 D113 -3.13696 0.00000 0.00004 -0.00005 -0.00000 -3.13696 D114 0.00030 -0.00000 0.00001 -0.00001 0.00000 0.00031 D115 0.00383 -0.00000 0.00003 -0.00005 -0.00002 0.00380 D116 3.14109 -0.00000 -0.00000 -0.00001 -0.00002 3.14107 D117 -0.00389 -0.00000 -0.00003 -0.00000 -0.00003 -0.00392 D118 3.13259 -0.00000 -0.00005 0.00006 0.00001 3.13260 D119 -3.14110 -0.00000 0.00000 -0.00004 -0.00004 -3.14114 D120 -0.00462 -0.00000 -0.00002 0.00002 0.00001 -0.00462 D121 3.11502 -0.00000 -0.00010 0.00020 0.00009 3.11511 D122 -0.00101 0.00000 -0.00001 0.00012 0.00011 -0.00090 D123 -0.02157 -0.00000 -0.00008 0.00014 0.00005 -0.02151 D124 -3.13760 0.00000 0.00001 0.00006 0.00007 -3.13753 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004444 0.000006 NO RMS Displacement 0.001018 0.000004 NO Predicted change in Energy=-7.252069D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890754 8.117385 6.735614 2 9 0 -1.792341 10.949013 2.997176 3 9 0 2.397266 9.335462 -0.053445 4 8 0 1.184562 8.322981 4.473341 5 7 0 1.085119 11.292258 4.953640 6 7 0 2.378089 11.061469 5.302195 7 7 0 2.196499 12.988256 4.103139 8 7 0 -0.464844 7.305050 6.527934 9 7 0 3.548875 3.959198 12.090679 10 6 0 2.991940 12.109998 4.769157 11 6 0 1.002918 12.432484 4.237217 12 6 0 0.042565 10.326494 5.221799 13 6 0 0.056650 9.134116 4.229086 14 6 0 -1.258056 8.307091 4.409645 15 6 0 -1.271838 7.084369 3.493363 16 6 0 -1.414281 7.884213 5.840677 17 6 0 -2.157359 7.387266 8.099723 18 6 0 -0.862694 7.019039 7.816953 19 6 0 2.796226 4.481100 11.363700 20 6 0 0.072638 6.369918 8.736653 21 6 0 -0.238041 6.208051 10.096621 22 6 0 0.647960 5.589451 10.960432 23 6 0 1.879719 5.116400 10.478794 24 6 0 2.203149 5.275019 9.122508 25 6 0 1.307234 5.894541 8.267397 26 6 0 0.174964 9.634568 2.799299 27 6 0 1.247818 9.246060 1.995457 28 6 0 1.350226 9.728655 0.699554 29 6 0 0.419943 10.598283 0.151052 30 6 0 -0.650909 10.998152 0.943561 31 6 0 -0.750877 10.514295 2.237590 32 1 0 4.059463 12.246428 4.876266 33 1 0 0.063301 12.812526 3.859065 34 1 0 1.017143 7.871771 5.320582 35 1 0 -2.098779 8.958367 4.151159 36 1 0 -2.714425 7.258025 9.016437 37 1 0 -1.179697 6.578944 10.488766 38 1 0 0.398287 5.472089 12.009430 39 1 0 3.153782 4.909716 8.748775 40 1 0 1.555485 6.011675 7.218191 41 1 0 1.996710 8.570550 2.388878 42 1 0 0.534918 10.954070 -0.866130 43 1 0 -1.404948 11.682700 0.572402 44 1 0 -0.912042 10.854720 5.179662 45 1 0 0.181987 9.948504 6.237318 46 1 0 -0.411266 6.444202 3.701535 47 1 0 -2.182477 6.500139 3.642919 48 1 0 -1.229168 7.387945 2.444194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816695 0.000000 3 F 8.691271 5.427950 0.000000 4 O 4.665656 4.235216 4.794535 0.000000 5 N 5.390994 3.496475 5.533686 3.009515 0.000000 6 N 6.203469 4.766366 5.626930 3.100133 1.358870 7 N 7.519006 4.614381 5.537184 4.788095 2.198847 8 N 2.566722 5.244709 7.458471 2.824549 4.558357 9 N 9.350726 12.652190 13.330797 9.091557 10.525265 10 C 7.376585 5.232317 5.595460 4.206616 2.082954 11 C 6.326354 3.398803 5.472250 4.120287 1.349124 12 C 3.971922 2.950146 5.861311 2.424543 1.446211 13 C 4.000452 2.868836 4.884577 1.410598 2.498060 14 C 2.848126 3.043072 5.859872 2.443500 3.833748 15 C 3.768316 3.930980 5.577598 2.920346 5.039245 16 C 1.742198 4.197789 7.167614 2.969193 4.318403 17 C 1.712232 6.233400 9.540138 5.019426 5.971638 18 C 2.547291 6.288020 8.828155 4.131738 5.500267 19 C 8.184345 11.527688 12.412704 8.051991 9.508346 20 C 3.979886 7.575477 9.563690 4.819404 6.290130 21 C 4.688157 8.677252 10.943006 6.173978 7.351882 22 C 6.063171 9.904212 11.764274 7.059920 8.294255 23 C 6.765702 10.172414 11.357658 6.843308 8.324658 24 C 6.302711 9.256233 10.036085 5.651756 7.405176 25 C 4.991042 7.932861 9.069979 4.506354 6.337639 26 C 5.214887 2.374281 3.628531 2.354138 2.866619 27 C 6.393025 3.625749 2.351005 2.644992 3.600589 28 C 7.550903 4.079714 1.348295 4.030489 4.540087 29 C 7.776376 3.621827 2.355068 4.944070 4.897847 30 C 6.845699 2.350024 3.612468 4.794250 4.379614 31 C 5.527791 1.360366 4.068083 3.680539 3.369426 32 H 8.295282 6.281550 5.961432 4.880660 3.124605 33 H 6.248626 2.767479 5.731064 4.668037 2.133874 34 H 4.163448 4.770832 5.738231 0.974390 3.440785 35 H 2.830880 2.321262 6.167278 3.359738 4.028427 36 H 2.443716 7.120754 10.616397 6.080785 6.871528 37 H 4.402348 8.694640 11.468708 6.694529 7.614614 38 H 6.754889 10.771086 12.823202 8.095582 9.172257 39 H 7.132908 9.696295 9.881226 5.814425 7.708389 40 H 4.943272 7.307682 8.039456 3.607481 5.764893 41 H 6.556430 4.514866 2.590459 2.250747 3.849246 42 H 8.807299 4.510132 2.597824 5.987872 5.855494 43 H 7.273533 2.562791 4.511989 5.762864 5.054515 44 H 3.718775 2.355221 6.375349 3.362192 2.056982 45 H 3.611514 3.923966 6.697535 2.599825 2.066193 46 H 4.260638 4.764117 5.508821 2.583053 5.225952 47 H 3.561166 4.512391 6.532703 3.917819 5.946391 48 H 4.659318 3.647487 4.814774 3.289046 5.186222 6 7 8 9 10 6 N 0.000000 7 N 2.276668 0.000000 8 N 4.867791 6.727645 0.000000 9 N 9.894267 12.130688 7.632090 0.000000 10 C 1.326784 1.359280 6.174964 10.970433 0.000000 11 C 2.214713 1.323440 5.804507 11.830272 2.084026 12 C 2.449760 3.602195 3.330552 10.000909 3.476288 13 C 3.202395 4.410127 2.983646 10.038927 4.214675 14 C 4.648096 5.825908 2.473948 10.050325 5.714352 15 C 5.693081 6.874378 3.147787 10.340204 6.713003 16 C 4.976645 6.489070 1.307357 8.893885 6.198403 17 C 6.472729 8.142472 2.311252 7.761474 7.740293 18 C 5.759160 7.666983 1.379006 6.862164 7.075671 19 C 8.956447 11.200318 6.480271 1.169342 10.085951 20 C 6.254699 8.353600 2.458007 5.398637 7.563853 21 C 7.306595 9.371232 3.740371 4.834701 8.581820 22 C 8.059279 10.206016 4.881460 3.514326 9.292129 23 C 7.898696 10.134862 5.088856 2.592947 9.096560 24 C 6.936023 9.202616 4.239225 3.514598 8.141916 25 C 6.052793 8.273610 2.855788 4.836113 7.328562 26 C 3.626886 4.127206 4.442829 11.398370 4.235971 27 C 3.937986 4.398449 5.219586 11.625802 4.351725 28 C 4.900735 4.788066 6.567980 12.956790 4.992764 29 C 5.530203 4.948446 7.231380 14.015076 5.497940 30 C 5.308156 4.695868 6.697674 13.836303 5.398308 31 C 4.413801 4.276422 5.365457 12.591288 4.792054 32 H 2.100610 2.149109 6.900332 10.999393 1.081523 33 H 3.241461 2.154295 6.142808 12.581340 3.146226 34 H 3.467952 5.389942 1.993779 8.219009 4.708128 35 H 5.078412 5.889968 3.324493 10.950966 6.019146 36 H 7.361758 9.005178 3.354918 7.717652 8.610670 37 H 7.723432 9.656822 4.089797 5.638137 8.983821 38 H 8.952530 11.056029 5.843932 3.495947 10.159253 39 H 7.093989 9.368092 4.874855 3.496842 8.228464 40 H 5.463345 7.667277 2.496198 5.650434 6.726865 41 H 3.851953 4.742862 4.979209 10.853512 4.379944 42 H 6.438714 5.620712 8.305844 15.029672 6.255365 43 H 6.088369 5.209703 7.450905 14.726288 6.093272 44 H 3.298897 3.920957 3.823347 10.733599 4.121324 45 H 2.633631 4.225290 2.736914 9.026049 3.837107 46 H 5.626879 7.055945 2.955073 9.603942 6.694988 47 H 6.660157 7.841103 3.452745 10.519953 7.714500 48 H 5.888570 6.771320 4.155478 11.297817 6.746924 11 12 13 14 15 11 C 0.000000 12 C 2.515328 0.000000 13 C 3.431432 1.551594 0.000000 14 C 4.707506 2.535587 1.563657 0.000000 15 C 5.859196 3.902118 2.551006 1.528009 0.000000 16 C 5.394508 2.910352 2.514582 1.500361 2.483933 17 C 7.096516 4.664887 4.789066 3.907876 4.700474 18 C 6.752808 4.300416 4.265154 3.664033 4.343397 19 C 10.827153 8.914832 8.947545 8.912592 9.234087 20 C 7.606909 5.292409 5.287647 4.924061 5.459867 21 C 8.638065 6.387817 6.563282 6.147202 6.740897 22 C 9.599725 7.465787 7.630552 7.343791 7.853504 23 C 9.656663 7.626021 7.650129 7.540603 7.912109 24 C 8.748482 6.738031 6.591334 6.586690 6.858321 25 C 7.686329 5.524243 5.326046 5.223347 5.555061 26 C 3.252915 2.522856 1.519454 2.531592 3.013051 27 C 3.903685 3.609606 2.533872 3.604077 3.642155 28 C 4.466136 4.745323 3.805839 4.752764 4.655410 29 C 4.516735 5.092029 4.348117 5.118678 5.136220 30 C 3.954822 4.385813 3.843168 4.429918 4.712190 31 C 3.279292 3.093595 2.554026 3.137963 3.689548 32 H 3.128173 4.465536 5.111541 6.634164 7.548646 33 H 1.081809 2.835107 3.696980 4.727375 5.893057 34 H 4.687642 2.642958 1.925468 2.489144 3.032848 35 H 4.658049 2.757426 2.163985 1.094436 2.151370 36 H 7.964585 5.604978 5.841002 4.944095 5.711003 37 H 8.837965 6.578678 6.873213 6.320470 7.014244 38 H 10.450837 8.352468 8.605866 8.278734 8.826787 39 H 9.031745 7.173612 6.918481 7.059357 7.206566 40 H 7.100587 4.989205 4.575030 4.590520 4.797789 41 H 4.395283 3.863608 2.732728 3.840106 3.756598 42 H 5.333749 6.139963 5.431592 6.168878 6.102796 43 H 4.448692 5.054848 4.690724 5.112803 5.449255 44 H 2.654170 1.091821 2.191446 2.683853 4.145914 45 H 3.293098 1.092517 2.170699 2.847516 4.224472 46 H 6.176276 4.193967 2.780807 2.165370 1.092581 47 H 6.759634 4.699433 3.506438 2.169676 1.092224 48 H 5.800389 4.238805 2.808608 2.169945 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429488 0.000000 18 C 2.226756 1.375394 0.000000 19 C 7.733908 6.605857 5.692824 0.000000 20 C 3.590361 2.532501 1.463575 4.229296 0.000000 21 C 4.722936 3.010304 2.498955 3.714111 1.404363 22 C 5.977513 4.391538 3.769251 2.450737 2.425967 23 C 6.326401 5.207188 4.269222 1.423605 2.805691 24 C 5.537519 4.951940 3.761047 2.450508 2.426266 25 C 4.153842 3.776207 2.485152 3.715105 1.403713 26 C 3.852197 6.211650 5.752789 10.333355 6.776473 27 C 4.871048 7.232731 6.580554 10.623859 7.422732 28 C 6.121733 8.517497 7.930726 11.972960 8.803880 29 C 6.565241 8.951787 8.556996 12.991926 9.576650 30 C 5.853298 8.155890 7.944917 12.764560 9.092653 31 C 4.509953 6.791252 6.584726 11.500752 7.751894 32 H 7.065472 8.523556 7.758922 10.197201 8.082743 33 H 5.513466 7.235189 7.077206 11.541278 8.080727 34 H 2.486458 4.246861 3.239260 7.154094 3.849310 35 H 2.115848 4.250052 4.327464 9.799374 5.695776 36 H 3.488257 1.080458 2.219186 6.602138 2.938492 37 H 4.833580 2.704946 2.726309 4.579784 2.163778 38 H 6.867115 5.048271 4.643274 2.673786 3.409284 39 H 6.178338 5.896417 4.631372 2.673835 3.409660 40 H 3.771399 4.056422 2.687170 4.589918 2.152417 41 H 4.901105 7.160321 6.328299 9.894962 6.988496 42 H 7.629197 10.017832 9.635025 14.020756 10.650896 43 H 6.494869 8.699279 8.632920 13.636900 9.852102 44 H 3.084331 4.701149 4.655125 9.623752 5.808203 45 H 2.639449 3.937135 3.488319 7.937666 4.366338 46 H 2.766875 4.825170 4.179819 8.535253 5.058862 47 H 2.708491 4.544307 4.408360 9.406086 5.572129 48 H 3.437535 5.731191 5.397864 10.208386 6.505853 21 22 23 24 25 21 C 0.000000 22 C 1.383414 0.000000 23 C 2.413020 1.404629 0.000000 24 C 2.789060 2.428054 1.403309 0.000000 25 C 2.414999 2.789293 2.413197 1.384806 0.000000 26 C 8.072330 9.120899 9.071641 7.943688 6.720858 27 C 8.778731 9.700587 9.456235 8.214419 7.111500 28 C 10.159829 11.086560 10.825285 9.566008 8.483780 29 C 10.891346 11.915665 11.783218 10.583194 9.422713 30 C 10.338957 11.457696 11.485632 10.382441 9.138913 31 C 8.976141 10.114287 10.196801 9.142122 7.869976 32 H 9.065465 9.642135 9.326141 8.371202 7.708502 33 H 9.089390 10.146135 10.312640 9.439110 8.296944 34 H 5.210950 6.095341 5.911282 4.754406 3.560521 35 H 6.809926 8.078388 8.404053 7.535778 6.158844 36 H 2.898572 4.227161 5.275529 5.303405 4.312063 37 H 1.085383 2.131172 3.391041 3.874343 3.404073 38 H 2.146018 1.084670 2.159630 3.410379 3.873946 39 H 3.873864 3.410661 2.158453 1.084815 2.147404 40 H 3.397154 3.873789 3.396789 2.142091 1.084519 41 H 8.365692 9.174836 8.797248 7.499661 6.495643 42 H 11.970967 12.986896 12.829425 11.610663 10.469795 43 H 11.047362 12.216926 12.330529 11.277459 10.003583 44 H 6.798698 7.973328 8.294760 7.508896 6.250013 45 H 5.390884 6.444089 6.649935 5.852425 4.671404 46 H 6.401788 7.385400 7.276188 6.130995 4.909426 47 H 6.746585 7.898526 8.071267 7.124642 5.825000 48 H 7.806031 8.904185 8.909539 7.800330 6.524821 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408116 1.386633 0.000000 29 C 2.828776 2.432224 1.386555 0.000000 30 C 2.446464 2.789529 2.382373 1.390931 0.000000 31 C 1.395213 2.379461 2.719820 2.394058 1.385143 32 H 5.121030 5.020619 5.578895 6.187902 6.261946 33 H 3.351864 4.194734 4.598799 4.333523 3.507451 34 H 3.189606 3.605320 4.991279 5.874909 5.631604 35 H 2.730326 3.991181 4.939895 5.003413 4.067645 36 H 7.255986 8.303361 9.581020 9.978809 9.133344 37 H 8.384501 9.227276 10.590084 11.206349 10.531854 38 H 10.109532 10.735186 12.121792 12.918958 12.413365 39 H 8.160506 8.248871 9.553269 10.665576 10.605003 40 H 5.878588 6.150842 7.506711 8.501228 8.312888 41 H 2.149264 1.082558 2.147782 3.406723 3.871960 42 H 3.912290 3.407962 2.148891 1.083726 2.164049 43 H 3.413215 3.872915 3.380154 2.164191 1.083947 44 H 2.887297 4.170365 5.143661 5.208346 4.246565 45 H 3.452330 4.429763 5.663916 6.125477 5.460708 46 H 3.366917 3.676094 4.785643 5.527497 5.329381 47 H 4.011716 4.692668 5.618425 5.980009 5.464829 48 H 2.673013 3.128804 3.895634 4.276018 3.952198 31 32 33 34 35 31 C 0.000000 32 H 5.753457 0.000000 33 H 2.928128 4.162268 0.000000 34 H 4.428733 5.347033 5.239934 0.000000 35 H 2.810605 7.018623 4.428821 3.501029 0.000000 36 H 7.772489 9.376073 8.072592 5.287781 5.190482 37 H 9.151655 9.543026 9.184527 5.762606 6.831663 38 H 11.055917 10.496567 10.973727 7.133172 8.952200 39 H 9.436801 8.345294 9.793607 5.009142 8.069637 40 H 7.099246 7.115242 7.730583 2.711215 5.607434 41 H 3.369016 4.894296 4.888137 3.169027 4.475384 42 H 3.388177 6.860592 5.099387 6.928817 6.007693 43 H 2.136780 6.978598 3.772853 6.552475 4.550923 44 H 2.966084 5.171534 2.555049 3.555221 2.462178 45 H 4.145863 4.708263 3.724620 2.418824 3.245662 46 H 4.338678 7.418439 6.387924 2.588361 3.061190 47 H 4.487525 8.573377 6.703467 3.864387 2.511612 48 H 3.169466 7.582180 5.753122 3.681522 2.477131 36 37 38 39 40 36 H 0.000000 37 H 2.232553 0.000000 38 H 4.672960 2.455113 0.000000 39 H 6.326298 4.959126 4.305913 0.000000 40 H 4.797834 4.301125 4.958450 2.472156 0.000000 41 H 8.236628 8.925483 10.232812 7.428917 5.483136 42 H 11.040113 12.288828 13.994671 11.655001 9.530218 43 H 9.622589 11.154970 13.138835 11.554584 9.224490 44 H 5.559284 6.822059 8.794055 8.038194 5.805116 45 H 4.832327 5.593115 7.307692 6.366189 4.283366 46 H 5.849361 6.831921 8.403660 6.367012 4.052414 47 H 5.452710 6.919349 8.815653 7.554791 5.195529 48 H 6.739232 8.085300 9.890039 8.068433 5.695565 41 42 43 44 45 41 H 0.000000 42 H 4.291046 0.000000 43 H 4.955436 2.522569 0.000000 44 H 4.633222 6.217328 4.706948 0.000000 45 H 4.472411 7.182944 6.133276 1.771091 0.000000 46 H 3.470269 6.488276 6.182293 4.678493 4.366036 47 H 4.829577 6.895887 6.073843 4.789359 4.920651 48 H 3.436262 5.175662 4.688222 4.427401 4.789113 46 47 48 46 H 0.000000 47 H 1.773063 0.000000 48 H 1.772152 1.770294 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417442 0.0696947 0.0646252 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8977400833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.000657 0.000119 -0.000067 Rot= 1.000000 -0.000001 -0.000004 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3587 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3118 1592. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976722 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000004591 0.000000956 2 9 -0.000000685 0.000003195 0.000006832 3 9 -0.000002905 -0.000000421 -0.000001348 4 8 0.000006490 0.000002143 -0.000010679 5 7 0.000025056 0.000000255 -0.000006245 6 7 -0.000016794 -0.000004192 0.000002133 7 7 0.000002359 0.000013402 0.000003127 8 7 0.000006837 -0.000007058 0.000008591 9 7 0.000010199 -0.000004992 0.000004852 10 6 0.000003429 -0.000008311 -0.000005818 11 6 -0.000005629 0.000006576 0.000000875 12 6 -0.000006706 0.000008547 0.000008354 13 6 0.000008940 -0.000006274 -0.000004893 14 6 -0.000015652 -0.000006120 -0.000002862 15 6 0.000001371 0.000002439 -0.000000143 16 6 0.000000452 0.000009538 -0.000000885 17 6 0.000002079 -0.000000111 0.000002020 18 6 -0.000002065 0.000003895 -0.000002290 19 6 -0.000008235 0.000004339 -0.000012611 20 6 0.000000323 -0.000002245 0.000001720 21 6 -0.000000598 0.000004057 0.000004731 22 6 0.000002316 -0.000003550 0.000008233 23 6 0.000002496 0.000000724 -0.000002230 24 6 0.000010746 -0.000004103 -0.000003245 25 6 0.000000328 -0.000003649 -0.000002914 26 6 -0.000005792 0.000003956 0.000009283 27 6 -0.000005323 0.000002502 -0.000005091 28 6 0.000003534 -0.000003844 -0.000000269 29 6 -0.000010937 0.000000986 0.000006241 30 6 -0.000004122 0.000004935 -0.000004277 31 6 0.000004837 -0.000009271 -0.000000815 32 1 -0.000001284 -0.000000970 -0.000002300 33 1 -0.000001009 -0.000007364 -0.000000276 34 1 -0.000001685 0.000000538 0.000004959 35 1 0.000000463 -0.000001562 0.000002287 36 1 0.000001589 -0.000000778 0.000000766 37 1 0.000004186 0.000000906 -0.000001385 38 1 0.000002496 0.000000418 -0.000002286 39 1 -0.000000169 -0.000000257 -0.000002000 40 1 -0.000000328 0.000000301 -0.000001635 41 1 0.000000181 -0.000001116 -0.000000589 42 1 -0.000002083 0.000000898 -0.000001222 43 1 0.000000401 0.000000463 0.000001191 44 1 0.000002049 -0.000002207 0.000001187 45 1 -0.000004159 0.000003825 -0.000003159 46 1 -0.000002490 -0.000000847 -0.000000014 47 1 -0.000001221 0.000002339 0.000001135 48 1 -0.000003859 0.000002655 0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025056 RMS 0.000005295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016388 RMS 0.000003050 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 DE= -7.97D-08 DEPred=-7.25D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.42D-03 DXMaxT set to 8.08D-02 ITU= 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00214 0.00295 0.00355 0.00736 0.00897 Eigenvalues --- 0.00966 0.01049 0.01225 0.01400 0.01599 Eigenvalues --- 0.01707 0.01813 0.01883 0.02044 0.02048 Eigenvalues --- 0.02122 0.02130 0.02133 0.02174 0.02177 Eigenvalues --- 0.02186 0.02202 0.02208 0.02215 0.02230 Eigenvalues --- 0.02238 0.02247 0.02252 0.02259 0.02288 Eigenvalues --- 0.02367 0.02389 0.02462 0.02656 0.02859 Eigenvalues --- 0.03625 0.04485 0.04732 0.05056 0.05397 Eigenvalues --- 0.05598 0.05626 0.05893 0.06459 0.06912 Eigenvalues --- 0.07236 0.08082 0.08796 0.09595 0.12584 Eigenvalues --- 0.15281 0.15742 0.15951 0.15981 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16009 Eigenvalues --- 0.16013 0.16025 0.16105 0.16240 0.16982 Eigenvalues --- 0.19143 0.19385 0.20543 0.22042 0.22204 Eigenvalues --- 0.22932 0.23215 0.23381 0.23584 0.23802 Eigenvalues --- 0.23951 0.24349 0.24592 0.24963 0.25004 Eigenvalues --- 0.25012 0.25039 0.25211 0.25955 0.26837 Eigenvalues --- 0.29237 0.29316 0.29739 0.30066 0.31066 Eigenvalues --- 0.32006 0.33581 0.33943 0.34457 0.34533 Eigenvalues --- 0.34583 0.34716 0.34747 0.35255 0.35394 Eigenvalues --- 0.35422 0.35444 0.35483 0.35523 0.35551 Eigenvalues --- 0.35792 0.35890 0.35977 0.36484 0.36802 Eigenvalues --- 0.38492 0.40544 0.41435 0.42176 0.42296 Eigenvalues --- 0.42937 0.43699 0.45147 0.45349 0.45927 Eigenvalues --- 0.46314 0.46718 0.46896 0.47162 0.47559 Eigenvalues --- 0.47976 0.48742 0.48789 0.50238 0.51607 Eigenvalues --- 0.51932 0.53233 0.53695 0.55097 0.58877 Eigenvalues --- 0.62307 0.65970 1.22292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-3.76424683D-08. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.44401 -0.32582 -0.02369 -0.14347 0.04897 RFO-DIIS coefs: 0.00001 0.00000 Iteration 1 RMS(Cart)= 0.00040370 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00000 -0.00000 0.00001 0.00000 3.29228 R2 3.23565 -0.00000 0.00001 -0.00001 -0.00001 3.23564 R3 2.57072 0.00000 0.00003 -0.00000 0.00002 2.57074 R4 2.54791 0.00000 -0.00003 0.00001 -0.00002 2.54789 R5 2.66564 0.00000 -0.00000 0.00000 0.00000 2.66564 R6 1.84133 0.00000 0.00000 0.00001 0.00001 1.84134 R7 2.56789 -0.00002 -0.00002 -0.00002 -0.00005 2.56785 R8 2.54947 0.00000 0.00002 -0.00001 0.00001 2.54948 R9 2.73294 0.00000 -0.00002 0.00002 -0.00001 2.73294 R10 2.50726 0.00000 0.00001 0.00000 0.00001 2.50727 R11 2.56867 0.00001 0.00000 0.00002 0.00002 2.56868 R12 2.50094 0.00000 -0.00001 0.00002 0.00001 2.50095 R13 2.47055 0.00001 0.00001 0.00001 0.00002 2.47057 R14 2.60594 0.00000 -0.00000 0.00000 -0.00000 2.60594 R15 2.20974 0.00001 0.00000 0.00001 0.00001 2.20975 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 -0.00000 -0.00000 -0.00000 -0.00000 2.04432 R18 2.93209 0.00001 0.00006 -0.00000 0.00006 2.93215 R19 2.06324 -0.00000 -0.00001 -0.00001 -0.00002 2.06322 R20 2.06456 -0.00001 0.00000 -0.00001 -0.00001 2.06455 R21 2.95488 0.00001 -0.00006 0.00005 -0.00001 2.95488 R22 2.87135 -0.00001 0.00004 -0.00005 -0.00001 2.87134 R23 2.88752 -0.00000 0.00002 -0.00003 -0.00000 2.88752 R24 2.83527 0.00000 0.00001 -0.00000 0.00001 2.83528 R25 2.06818 -0.00000 -0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R27 2.06400 -0.00000 -0.00001 0.00000 -0.00001 2.06400 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.59912 -0.00000 -0.00001 -0.00000 -0.00001 2.59911 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76576 0.00000 -0.00000 0.00001 0.00000 2.76576 R32 2.69022 -0.00001 -0.00000 -0.00001 -0.00002 2.69021 R33 2.65386 0.00000 0.00000 0.00000 0.00001 2.65387 R34 2.65263 0.00000 0.00000 0.00000 0.00001 2.65264 R35 2.61427 0.00000 -0.00000 0.00001 0.00000 2.61428 R36 2.05108 -0.00000 -0.00000 -0.00001 -0.00001 2.05107 R37 2.65436 0.00000 0.00001 0.00000 0.00001 2.65438 R38 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04972 R39 2.65187 0.00000 0.00000 0.00000 0.00001 2.65188 R40 2.61690 0.00000 -0.00000 0.00001 0.00000 2.61691 R41 2.05000 -0.00000 0.00000 -0.00001 -0.00000 2.05000 R42 2.04944 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63758 0.00000 -0.00000 0.00001 0.00001 2.63759 R44 2.63657 -0.00001 -0.00000 -0.00002 -0.00002 2.63655 R45 2.62036 -0.00000 0.00001 -0.00001 -0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00001 2.04575 R47 2.62021 0.00000 0.00001 0.00000 0.00002 2.62023 R48 2.62848 -0.00000 -0.00001 -0.00000 -0.00001 2.62847 R49 2.04795 0.00000 0.00000 0.00000 0.00001 2.04795 R50 2.61754 0.00000 -0.00000 0.00001 0.00001 2.61755 R51 2.04836 -0.00000 -0.00000 -0.00001 -0.00001 2.04836 A1 1.55997 0.00000 0.00000 0.00000 0.00000 1.55997 A2 1.85402 -0.00000 -0.00002 -0.00002 -0.00003 1.85399 A3 1.91530 0.00001 0.00000 0.00002 0.00002 1.91532 A4 2.12345 -0.00001 0.00007 -0.00003 0.00004 2.12349 A5 2.23818 -0.00000 -0.00005 0.00001 -0.00004 2.23814 A6 1.77517 -0.00000 0.00001 -0.00001 0.00000 1.77517 A7 1.77910 -0.00001 0.00001 -0.00001 -0.00000 1.77909 A8 1.95384 -0.00000 -0.00001 -0.00001 -0.00002 1.95382 A9 2.02274 0.00000 -0.00001 0.00001 -0.00001 2.02274 A10 2.11364 -0.00000 -0.00001 0.00001 -0.00000 2.11364 A11 2.14675 -0.00000 0.00002 -0.00001 0.00001 2.14676 A12 1.93239 -0.00000 -0.00000 -0.00001 -0.00001 1.93238 A13 2.13584 -0.00001 -0.00003 -0.00004 -0.00007 2.13577 A14 2.21479 0.00001 0.00004 0.00004 0.00008 2.21487 A15 1.96927 0.00000 0.00003 -0.00003 -0.00000 1.96927 A16 1.87555 0.00000 -0.00002 0.00002 -0.00001 1.87554 A17 1.88746 -0.00000 0.00005 0.00000 0.00006 1.88752 A18 1.93375 -0.00000 -0.00000 0.00000 -0.00000 1.93375 A19 1.90463 0.00000 -0.00004 0.00003 -0.00001 1.90462 A20 1.89108 -0.00000 -0.00001 -0.00003 -0.00004 1.89104 A21 1.91598 0.00000 -0.00002 0.00005 0.00002 1.91601 A22 1.92641 0.00000 0.00002 0.00002 0.00004 1.92645 A23 1.86510 -0.00000 0.00000 0.00001 0.00001 1.86511 A24 1.90175 -0.00000 -0.00002 -0.00002 -0.00004 1.90171 A25 1.92799 -0.00000 0.00004 -0.00003 0.00001 1.92799 A26 1.92658 -0.00000 -0.00002 -0.00003 -0.00005 1.92654 A27 1.94075 -0.00000 0.00003 -0.00001 0.00001 1.94076 A28 1.92491 0.00000 0.00002 -0.00003 -0.00000 1.92490 A29 1.87954 0.00000 -0.00001 -0.00000 -0.00001 1.87953 A30 1.92354 0.00000 -0.00002 0.00006 0.00004 1.92358 A31 1.90459 -0.00000 -0.00001 -0.00001 -0.00003 1.90456 A32 1.88915 -0.00000 -0.00001 -0.00001 -0.00001 1.88914 A33 1.92570 0.00000 -0.00003 0.00004 0.00002 1.92571 A34 1.93204 -0.00000 0.00000 -0.00002 -0.00002 1.93203 A35 1.93156 -0.00000 -0.00000 -0.00003 -0.00003 1.93153 A36 1.89358 -0.00000 0.00001 0.00000 0.00001 1.89359 A37 1.89111 0.00000 0.00001 0.00002 0.00003 1.89114 A38 1.88866 0.00000 0.00001 -0.00001 -0.00001 1.88866 A39 1.98746 -0.00000 0.00000 -0.00000 0.00000 1.98746 A40 2.14179 -0.00001 0.00001 -0.00005 -0.00004 2.14175 A41 2.15392 0.00001 -0.00001 0.00005 0.00004 2.15396 A42 1.93217 0.00000 -0.00001 0.00000 -0.00001 1.93216 A43 2.10147 -0.00000 -0.00000 0.00000 0.00000 2.10147 A44 2.24943 0.00000 0.00001 -0.00001 0.00000 2.24943 A45 1.99130 0.00000 0.00001 0.00001 0.00002 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20323 -0.00000 -0.00002 -0.00001 -0.00002 2.20321 A48 2.11562 -0.00000 -0.00001 0.00000 -0.00001 2.11561 A49 2.09695 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A50 2.07061 0.00000 0.00001 0.00001 0.00002 2.07063 A51 2.11125 -0.00000 -0.00000 -0.00001 -0.00001 2.11124 A52 2.09719 -0.00000 -0.00000 -0.00001 -0.00002 2.09717 A53 2.07469 0.00000 0.00001 0.00002 0.00002 2.07472 A54 2.09222 -0.00000 -0.00000 -0.00001 -0.00002 2.09220 A55 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Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001706 0.000006 NO RMS Displacement 0.000404 0.000004 NO Predicted change in Energy=-1.874558D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890859 8.116752 6.735287 2 9 0 -1.791771 10.949531 2.997579 3 9 0 2.396801 9.334766 -0.053828 4 8 0 1.184717 8.322922 4.473345 5 7 0 1.085126 11.292289 4.953726 6 7 0 2.378164 11.061522 5.301953 7 7 0 2.196132 12.988731 4.103628 8 7 0 -0.464717 7.305009 6.527877 9 7 0 3.548818 3.959530 12.090961 10 6 0 2.991822 12.110253 4.769076 11 6 0 1.002641 12.432759 4.237719 12 6 0 0.042665 10.326430 5.221883 13 6 0 0.056811 9.134070 4.229100 14 6 0 -1.257933 8.307091 4.409564 15 6 0 -1.271821 7.084506 3.493103 16 6 0 -1.414182 7.884073 5.840555 17 6 0 -2.157446 7.386798 8.099471 18 6 0 -0.862679 7.018847 7.816826 19 6 0 2.796186 4.481325 11.363879 20 6 0 0.072649 6.369841 8.736612 21 6 0 -0.237893 6.208479 10.096675 22 6 0 0.648091 5.589962 10.960565 23 6 0 1.879696 5.116523 10.478896 24 6 0 2.203007 5.274656 9.122522 25 6 0 1.307097 5.894090 8.267337 26 6 0 0.175130 9.634576 2.799337 27 6 0 1.247725 9.245746 1.995301 28 6 0 1.350034 9.728276 0.699366 29 6 0 0.419882 10.598169 0.151040 30 6 0 -0.650698 10.998375 0.943733 31 6 0 -0.750569 10.514526 2.237776 32 1 0 4.059353 12.246744 4.876007 33 1 0 0.062875 12.812721 3.859865 34 1 0 1.017315 7.871802 5.320643 35 1 0 -2.098617 8.958451 4.151161 36 1 0 -2.714614 7.257331 9.016090 37 1 0 -1.179407 6.579734 10.488810 38 1 0 0.398535 5.472991 12.009632 39 1 0 3.153520 4.909056 8.748783 40 1 0 1.555225 6.010861 7.218060 41 1 0 1.996487 8.570011 2.388594 42 1 0 0.534788 10.953912 -0.866169 43 1 0 -1.404587 11.683156 0.572709 44 1 0 -0.911975 10.854578 5.179796 45 1 0 0.182090 9.948395 6.237378 46 1 0 -0.411203 6.444321 3.701037 47 1 0 -2.182429 6.500249 3.642713 48 1 0 -1.229342 7.388272 2.443984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816959 0.000000 3 F 8.691087 5.427954 0.000000 4 O 4.665748 4.235143 4.794609 0.000000 5 N 5.391332 3.495788 5.534256 3.009622 0.000000 6 N 6.203928 4.765610 5.627293 3.100135 1.358845 7 N 7.519261 4.613572 5.538607 4.788468 2.198844 8 N 2.566732 5.244675 7.458354 2.824514 4.558329 9 N 9.350678 12.651941 13.331024 9.091548 10.525172 10 C 7.376990 5.231466 5.596229 4.206776 2.082942 11 C 6.326540 3.398036 5.473447 4.120611 1.349126 12 C 3.972233 2.949735 5.861611 2.424591 1.446208 13 C 4.000584 2.868762 4.884599 1.410598 2.498084 14 C 2.848099 3.043217 5.859612 2.443533 3.833724 15 C 3.768099 3.931197 5.577022 2.920466 5.039252 16 C 1.742200 4.197871 7.167416 2.969196 4.318442 17 C 1.712229 6.233466 9.540023 5.019479 5.971838 18 C 2.547280 6.287975 8.828074 4.131744 5.500327 19 C 8.184294 11.527446 12.412874 8.051966 9.508260 20 C 3.979872 7.575363 9.563697 4.819405 6.290138 21 C 4.688141 8.676940 10.942943 6.173858 7.351560 22 C 6.063152 9.903891 11.764285 7.059820 8.293953 23 C 6.765662 10.172205 11.357784 6.843291 8.324598 24 C 6.302688 9.256208 10.036306 5.651874 7.405431 25 C 4.991016 7.932895 9.070143 4.506504 6.337968 26 C 5.214958 2.374259 3.628534 2.354146 2.866618 27 C 6.392963 3.625739 2.351006 2.645047 3.600980 28 C 7.550797 4.079728 1.348285 4.030542 4.540473 29 C 7.776295 3.621829 2.355073 4.944092 4.897974 30 C 6.845741 2.350045 3.612475 4.794263 4.379442 31 C 5.527909 1.360379 4.068073 3.680521 3.369136 32 H 8.295735 6.280677 5.962128 4.880784 3.124588 33 H 6.248578 2.766717 5.732397 4.668317 2.133834 34 H 4.163538 4.770745 5.738308 0.974395 3.440778 35 H 2.830868 2.321488 6.167036 3.359759 4.028292 36 H 2.443712 7.120847 10.616295 6.080855 6.871805 37 H 4.402320 8.694173 11.468508 6.694296 7.614029 38 H 6.754872 10.770656 12.823160 8.095419 9.171774 39 H 7.132882 9.696370 9.881573 5.814640 7.708850 40 H 4.943229 7.307893 8.039711 3.607820 5.765560 41 H 6.556320 4.514850 2.590469 2.250824 3.849841 42 H 8.807194 4.510149 2.597812 5.987898 5.855643 43 H 7.273624 2.562832 4.511989 5.762867 5.054183 44 H 3.719036 2.354810 6.375629 3.362212 2.056967 45 H 3.611903 3.923608 6.697818 2.599853 2.066226 46 H 4.260563 4.764215 5.508046 2.583130 5.225995 47 H 3.560753 4.512751 6.532094 3.917876 5.946370 48 H 4.659035 3.647652 4.814231 3.289309 5.186224 6 7 8 9 10 6 N 0.000000 7 N 2.276676 0.000000 8 N 4.867880 6.727689 0.000000 9 N 9.894410 12.130694 7.632077 0.000000 10 C 1.326790 1.359289 6.175064 10.970622 0.000000 11 C 2.214712 1.323445 5.804462 11.830132 2.084032 12 C 2.449761 3.602188 3.330472 10.000738 3.476289 13 C 3.202306 4.410312 2.983594 10.038866 4.214680 14 C 4.648058 5.825968 2.473987 10.050374 5.714342 15 C 5.693065 6.874541 3.147998 10.340560 6.713039 16 C 4.976762 6.489130 1.307368 8.893873 6.198511 17 C 6.473134 8.142608 2.311262 7.761417 7.740641 18 C 5.759416 7.667052 1.379004 6.862139 7.075901 19 C 8.956600 11.200325 6.480246 1.169347 10.086141 20 C 6.254931 8.353648 2.458010 5.398611 7.564076 21 C 7.306514 9.370854 3.740340 4.834679 8.581685 22 C 8.059220 10.205675 4.881440 3.514302 9.292030 23 C 7.898875 10.134882 5.088840 2.592943 9.096765 24 C 6.936515 9.203059 4.239253 3.514598 8.142488 25 C 6.053350 8.274104 2.855825 4.836108 7.329176 26 C 3.626654 4.127467 4.442780 11.398342 4.235871 27 C 3.938132 4.399370 5.219498 11.625896 4.352138 28 C 4.900857 4.789097 6.567883 12.956910 4.993178 29 C 5.530051 4.949020 7.231284 14.015117 5.497957 30 C 5.307737 4.695837 6.697627 13.836255 5.397913 31 C 4.413316 4.276229 5.365415 12.591186 4.791588 32 H 2.100614 2.149118 6.900480 10.999733 1.081521 33 H 3.241432 2.154341 6.142600 12.581007 3.146245 34 H 3.467935 5.390148 1.993762 8.218977 4.708224 35 H 5.078267 5.889846 3.324497 10.950944 6.018990 36 H 7.362273 9.005368 3.354924 7.717571 8.611120 37 H 7.723097 9.656089 4.089718 5.638126 8.983382 38 H 8.952294 11.055433 5.843897 3.495920 10.158938 39 H 7.094692 9.368842 4.874900 3.496858 8.229304 40 H 5.464236 7.668189 2.496264 5.650445 6.727846 41 H 3.852397 4.744079 4.979098 10.853672 4.380719 42 H 6.438582 5.621338 8.305746 15.029737 6.255408 43 H 6.087806 5.209327 7.450876 14.726193 6.092645 44 H 3.298903 3.920852 3.823192 10.733339 4.121291 45 H 2.633783 4.225269 2.736830 9.025841 3.837204 46 H 5.626904 7.056173 2.955448 9.604518 6.695078 47 H 6.660127 7.841214 3.452875 10.520235 7.714513 48 H 5.888536 6.771516 4.155691 11.298285 6.746954 11 12 13 14 15 11 C 0.000000 12 C 2.515304 0.000000 13 C 3.431621 1.551626 0.000000 14 C 4.707532 2.535576 1.563653 0.000000 15 C 5.859304 3.902131 2.551013 1.528008 0.000000 16 C 5.394503 2.910372 2.514577 1.500365 2.483969 17 C 7.096549 4.665023 4.789120 3.907875 4.700462 18 C 6.752767 4.300405 4.265139 3.664047 4.343534 19 C 10.827015 8.914664 8.947473 8.912624 9.234410 20 C 7.606832 5.292336 5.287615 4.924098 5.460103 21 C 8.637589 6.387474 6.563107 6.147186 6.741186 22 C 9.599283 7.465463 7.630396 7.343796 7.853834 23 C 9.656543 7.625877 7.650068 7.540639 7.912416 24 C 8.748749 6.738136 6.591419 6.586785 6.858596 25 C 7.686658 5.524420 5.326166 5.223444 5.555287 26 C 3.253237 2.522884 1.519450 2.531543 3.012944 27 C 3.904556 3.609832 2.533892 3.603895 3.641769 28 C 4.467086 4.745542 3.805855 4.752559 4.654956 29 C 4.517331 5.092111 4.348101 5.118508 5.135862 30 C 3.954912 4.385753 3.843155 4.429867 4.712054 31 C 3.279197 3.093461 2.553996 3.137969 3.689525 32 H 3.128179 4.465537 5.111514 6.634151 7.548678 33 H 1.081807 2.834986 3.697141 4.727304 5.893079 34 H 4.687779 2.642895 1.925449 2.489236 3.033130 35 H 4.657908 2.757336 2.163975 1.094437 2.151349 36 H 7.964663 5.605172 5.841080 4.944088 5.710946 37 H 8.837158 6.578123 6.872906 6.320377 7.014502 38 H 10.450164 8.352008 8.605634 8.278710 8.827136 39 H 9.032280 7.173868 6.918662 7.059489 7.206830 40 H 7.101306 4.989659 4.575321 4.590663 4.797938 41 H 4.396341 3.863930 2.732758 3.839882 3.756129 42 H 5.334375 6.140057 5.431579 6.168700 6.102409 43 H 4.448477 5.054707 4.690706 5.112805 5.449212 44 H 2.654038 1.091810 2.191465 2.683772 4.145825 45 H 3.293024 1.092511 2.170715 2.847534 4.224543 46 H 6.176437 4.194013 2.780762 2.165381 1.092583 47 H 6.759688 4.699413 3.506431 2.169662 1.092221 48 H 5.800525 4.238809 2.808672 2.169920 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429491 0.000000 18 C 2.226751 1.375390 0.000000 19 C 7.733886 6.605800 5.692793 0.000000 20 C 3.590364 2.532484 1.463576 4.229264 0.000000 21 C 4.722905 3.010306 2.498953 3.714094 1.404367 22 C 5.977493 4.391528 3.769249 2.450724 2.425966 23 C 6.326387 5.207142 4.269201 1.423595 2.805669 24 C 5.537546 4.951901 3.761047 2.450493 2.426269 25 C 4.153873 3.776163 2.485149 3.715086 1.403716 26 C 3.852165 6.211670 5.752763 10.333310 6.776447 27 C 4.870922 7.232688 6.580505 10.623921 7.422729 28 C 6.121585 8.517423 7.930659 11.973040 8.803870 29 C 6.565112 8.951709 8.556915 12.991935 9.576606 30 C 5.853259 8.155879 7.944872 12.764497 9.092608 31 C 4.509954 6.791279 6.584691 11.500641 7.751837 32 H 7.065609 8.523989 7.759235 10.197539 8.083073 33 H 5.513293 7.234966 7.076947 11.540944 8.080438 34 H 2.486491 4.246907 3.239266 7.154049 3.849302 35 H 2.115843 4.250025 4.327437 9.799340 5.695759 36 H 3.488259 1.080457 2.219183 6.602063 2.938466 37 H 4.833497 2.704967 2.726285 4.579782 2.163769 38 H 6.867078 5.048272 4.643269 2.673785 3.409281 39 H 6.178383 5.896369 4.631373 2.673831 3.409663 40 H 3.771448 4.056354 2.687158 4.589910 2.152416 41 H 4.900939 7.160256 6.328242 9.895080 6.988507 42 H 7.629059 10.017741 9.634940 14.020784 10.650854 43 H 6.494869 8.699290 8.632884 13.636796 9.852048 44 H 3.084268 4.701191 4.655018 9.623497 5.808037 45 H 2.639503 3.937334 3.488330 7.937466 4.366257 46 H 2.767018 4.825334 4.180148 8.535798 5.059316 47 H 2.708446 4.544148 4.408390 9.406331 5.572270 48 H 3.437540 5.731136 5.397995 10.208807 6.506116 21 22 23 24 25 21 C 0.000000 22 C 1.383415 0.000000 23 C 2.413015 1.404635 0.000000 24 C 2.789085 2.428083 1.403313 0.000000 25 C 2.415018 2.789312 2.413188 1.384809 0.000000 26 C 8.072166 9.120759 9.071603 7.943793 6.720983 27 C 8.778628 9.700530 9.456281 8.214584 7.111649 28 C 10.159720 11.086504 10.825342 9.566182 8.483927 29 C 10.891176 11.915539 11.783214 10.583327 9.422834 30 C 10.338755 11.457518 11.485574 10.382542 9.139029 31 C 8.975922 10.114082 10.196706 9.142187 7.870072 32 H 9.065448 9.642163 9.326485 8.371912 7.709231 33 H 9.088690 10.145476 10.312317 9.439182 8.297070 34 H 5.210823 6.095231 5.911247 4.754505 3.560664 35 H 6.809830 8.078312 8.404025 7.535831 6.158905 36 H 2.898604 4.227161 5.275467 5.303332 4.311985 37 H 1.085380 2.131186 3.391047 3.874364 3.404078 38 H 2.146016 1.084666 2.159643 3.410405 3.873961 39 H 3.873886 3.410687 2.158463 1.084813 2.147408 40 H 3.397167 3.873808 3.396789 2.142100 1.084520 41 H 8.365632 9.174832 8.797341 7.499853 6.495801 42 H 11.970803 12.986780 12.829435 11.610807 10.469919 43 H 11.047135 12.216712 12.330439 11.277540 10.003690 44 H 6.798259 7.972909 8.294526 7.508910 6.250090 45 H 5.390504 6.443725 6.649762 5.852521 4.671591 46 H 6.402331 7.385986 7.276719 6.131452 4.909827 47 H 6.746849 7.898824 8.071490 7.124776 5.825063 48 H 7.806316 8.904540 8.909926 7.800722 6.525147 26 27 28 29 30 26 C 0.000000 27 C 1.395752 0.000000 28 C 2.408123 1.386633 0.000000 29 C 2.828762 2.432216 1.386563 0.000000 30 C 2.446468 2.789537 2.382393 1.390924 0.000000 31 C 1.395200 2.379449 2.719821 2.394038 1.385146 32 H 5.120857 5.020927 5.579196 6.187800 6.261452 33 H 3.352302 4.195686 4.599928 4.334406 3.507828 34 H 3.189613 3.605372 4.991332 5.874930 5.631613 35 H 2.730293 3.991025 4.939708 5.003247 4.067598 36 H 7.256027 8.303337 9.580962 9.978747 9.133351 37 H 8.384200 9.227041 10.589835 11.206027 10.531496 38 H 10.109314 10.735065 12.121671 12.918750 12.413092 39 H 8.160714 8.249148 9.553563 10.665832 10.605220 40 H 5.878868 6.151118 7.506974 8.501481 8.313157 41 H 2.149267 1.082562 2.147783 3.406723 3.871972 42 H 3.912280 3.407950 2.148886 1.083730 2.164048 43 H 3.413219 3.872919 3.380168 2.164184 1.083943 44 H 2.887350 4.170570 5.143879 5.208453 4.246548 45 H 3.452341 4.429956 5.664109 6.125542 5.460647 46 H 3.366686 3.675535 4.785013 5.526992 5.329118 47 H 4.011654 4.692300 5.617984 5.979696 5.464781 48 H 2.672957 3.128480 3.895188 4.275626 3.952016 31 32 33 34 35 31 C 0.000000 32 H 5.752929 0.000000 33 H 2.928235 4.162297 0.000000 34 H 4.428710 5.347131 5.239992 0.000000 35 H 2.810631 7.018467 4.428577 3.501076 0.000000 36 H 7.772538 9.376628 8.072389 5.287835 5.190453 37 H 9.151287 9.542702 9.183480 5.762376 6.831474 38 H 11.055618 10.496376 10.972830 7.133004 8.952082 39 H 9.436971 8.346291 9.793954 5.009329 8.069739 40 H 7.099501 7.116326 7.731099 2.711575 5.607560 41 H 3.369006 4.894998 4.889180 3.169098 4.475199 42 H 3.388167 6.860508 5.100321 6.928844 6.007519 43 H 2.136793 6.977869 3.772897 6.552473 4.550935 44 H 2.966003 5.171511 2.554775 3.555130 2.462013 45 H 4.145742 4.708387 3.724399 2.418728 3.245600 46 H 4.338534 7.418527 6.387997 2.588724 3.061182 47 H 4.487594 8.573393 6.703421 3.864579 2.511633 48 H 3.169419 7.582202 5.753190 3.681907 2.477006 36 37 38 39 40 36 H 0.000000 37 H 2.232689 0.000000 38 H 4.672992 2.455134 0.000000 39 H 6.326203 4.959145 4.305938 0.000000 40 H 4.797721 4.301120 4.958467 2.472172 0.000000 41 H 8.236583 8.925301 10.232758 7.429220 5.483402 42 H 11.040035 12.288508 13.994474 11.655271 9.530467 43 H 9.622618 11.154581 13.138516 11.554781 9.224755 44 H 5.559392 6.821395 8.793496 8.038355 5.805445 45 H 4.832593 5.592515 7.307188 6.366435 4.283855 46 H 5.849486 6.832447 8.404279 6.367419 4.052676 47 H 5.452483 6.919639 8.816006 7.554879 5.195447 48 H 6.739122 8.085509 9.890394 8.068859 5.695865 41 42 43 44 45 41 H 0.000000 42 H 4.291041 0.000000 43 H 4.955443 2.522567 0.000000 44 H 4.633487 6.217450 4.706852 0.000000 45 H 4.472708 7.183025 6.133141 1.771052 0.000000 46 H 3.469587 6.487733 6.182123 4.678447 4.366184 47 H 4.829086 6.895535 6.073919 4.789244 4.920665 48 H 3.435920 5.175235 4.688114 4.427264 4.789177 46 47 48 46 H 0.000000 47 H 1.773069 0.000000 48 H 1.772167 1.770286 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417340 0.0696932 0.0646264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8874931695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000526 -0.000103 0.000028 Rot= 1.000000 0.000001 0.000007 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1276 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2373 2202. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976723 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003894 0.000006638 0.000003258 2 9 -0.000003635 0.000000221 -0.000004335 3 9 0.000001069 -0.000001468 -0.000004120 4 8 -0.000002306 0.000003648 -0.000006711 5 7 0.000008139 0.000007724 -0.000004342 6 7 -0.000000436 -0.000011188 -0.000009324 7 7 0.000005108 -0.000003883 -0.000013936 8 7 -0.000000457 0.000005629 0.000004346 9 7 0.000002636 -0.000000664 -0.000003974 10 6 -0.000008082 0.000007331 0.000014553 11 6 -0.000002157 0.000001357 0.000009627 12 6 -0.000000109 -0.000008792 0.000000582 13 6 0.000008748 0.000012387 0.000000310 14 6 -0.000009671 -0.000008720 0.000001529 15 6 0.000000329 0.000003546 0.000002927 16 6 -0.000000488 -0.000007345 -0.000003011 17 6 -0.000002595 -0.000006472 -0.000001380 18 6 0.000002354 0.000002613 0.000002090 19 6 0.000003662 -0.000002368 0.000002263 20 6 0.000002812 -0.000000708 0.000002211 21 6 0.000002561 0.000001371 -0.000000898 22 6 0.000005414 -0.000002162 -0.000000914 23 6 0.000000455 0.000000868 -0.000003841 24 6 0.000001054 -0.000000461 -0.000000716 25 6 -0.000000275 -0.000002582 -0.000001218 26 6 -0.000000182 -0.000003411 0.000005275 27 6 -0.000002265 -0.000001882 -0.000000624 28 6 -0.000009509 0.000002741 0.000005450 29 6 -0.000000462 -0.000001067 -0.000002227 30 6 -0.000003637 0.000000046 0.000001972 31 6 -0.000002224 0.000003566 0.000001752 32 1 -0.000000218 -0.000000301 -0.000002696 33 1 0.000001892 0.000002238 0.000000239 34 1 0.000000345 -0.000001371 0.000000930 35 1 0.000000132 0.000000434 0.000002103 36 1 0.000002567 -0.000001829 0.000002179 37 1 0.000001757 0.000001397 0.000000009 38 1 0.000003475 -0.000000640 -0.000000247 39 1 0.000001120 -0.000001092 -0.000001288 40 1 -0.000000568 0.000000503 -0.000001926 41 1 -0.000000917 0.000000061 -0.000000752 42 1 -0.000003457 0.000000838 0.000000499 43 1 -0.000001978 0.000001088 0.000000782 44 1 0.000000951 0.000000423 0.000002004 45 1 0.000001887 0.000001995 0.000000401 46 1 -0.000002358 -0.000000039 -0.000000091 47 1 -0.000002405 -0.000000448 0.000000779 48 1 -0.000001972 0.000000229 0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014553 RMS 0.000004044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013005 RMS 0.000002555 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 DE= -1.67D-08 DEPred=-1.87D-08 R= 8.88D-01 Trust test= 8.88D-01 RLast= 2.12D-03 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00182 0.00271 0.00352 0.00582 0.00805 Eigenvalues --- 0.00941 0.01036 0.01246 0.01398 0.01611 Eigenvalues --- 0.01702 0.01813 0.01884 0.02045 0.02048 Eigenvalues --- 0.02122 0.02132 0.02133 0.02174 0.02177 Eigenvalues --- 0.02190 0.02203 0.02208 0.02214 0.02230 Eigenvalues --- 0.02239 0.02246 0.02251 0.02260 0.02289 Eigenvalues --- 0.02379 0.02405 0.02463 0.02636 0.03459 Eigenvalues --- 0.04344 0.04498 0.04782 0.05063 0.05438 Eigenvalues --- 0.05597 0.05627 0.05902 0.06480 0.06912 Eigenvalues --- 0.07308 0.08177 0.08762 0.09647 0.12578 Eigenvalues --- 0.15319 0.15745 0.15973 0.15985 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16021 0.16057 0.16120 0.16459 0.17003 Eigenvalues --- 0.19158 0.19377 0.20710 0.22043 0.22368 Eigenvalues --- 0.22961 0.23323 0.23389 0.23557 0.23831 Eigenvalues --- 0.24048 0.24288 0.24606 0.24974 0.25003 Eigenvalues --- 0.25020 0.25068 0.25219 0.25924 0.27148 Eigenvalues --- 0.29159 0.29327 0.29715 0.30062 0.31577 Eigenvalues --- 0.32308 0.33594 0.34212 0.34457 0.34533 Eigenvalues --- 0.34595 0.34729 0.34818 0.35275 0.35393 Eigenvalues --- 0.35426 0.35448 0.35487 0.35522 0.35614 Eigenvalues --- 0.35791 0.35890 0.35973 0.36494 0.36885 Eigenvalues --- 0.38625 0.40797 0.41440 0.42165 0.42295 Eigenvalues --- 0.42924 0.43720 0.45194 0.45593 0.46077 Eigenvalues --- 0.46385 0.46716 0.46892 0.47146 0.47593 Eigenvalues --- 0.47970 0.48770 0.49270 0.50689 0.51684 Eigenvalues --- 0.52262 0.53165 0.53740 0.55131 0.58850 Eigenvalues --- 0.62491 0.65911 1.22393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.20523473D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.53637 -0.50616 0.05815 -0.08836 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032851 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 0.00000 -0.00000 0.00000 0.00000 3.29228 R2 3.23564 0.00000 0.00000 -0.00000 0.00000 3.23564 R3 2.57074 -0.00000 0.00002 -0.00001 0.00001 2.57076 R4 2.54789 0.00001 -0.00002 0.00001 -0.00001 2.54788 R5 2.66564 -0.00000 -0.00000 -0.00000 -0.00000 2.66564 R6 1.84134 0.00000 0.00000 0.00000 0.00001 1.84135 R7 2.56785 -0.00000 -0.00003 -0.00001 -0.00003 2.56781 R8 2.54948 0.00000 0.00001 -0.00000 0.00001 2.54949 R9 2.73294 0.00001 -0.00001 0.00001 -0.00000 2.73294 R10 2.50727 -0.00000 0.00001 -0.00000 0.00001 2.50728 R11 2.56868 -0.00000 0.00000 -0.00000 0.00000 2.56869 R12 2.50095 0.00000 -0.00000 0.00000 0.00000 2.50095 R13 2.47057 -0.00000 0.00001 -0.00000 0.00001 2.47057 R14 2.60594 -0.00000 -0.00000 0.00000 -0.00000 2.60594 R15 2.20975 -0.00000 0.00000 -0.00000 0.00000 2.20975 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 -0.00000 -0.00000 0.00000 -0.00000 2.04432 R18 2.93215 -0.00000 0.00004 -0.00002 0.00002 2.93217 R19 2.06322 -0.00000 -0.00001 0.00000 -0.00001 2.06321 R20 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R21 2.95488 0.00001 -0.00004 0.00004 0.00001 2.95488 R22 2.87134 -0.00000 0.00001 -0.00001 0.00000 2.87134 R23 2.88752 -0.00000 0.00001 -0.00001 0.00001 2.88752 R24 2.83528 0.00000 0.00001 -0.00000 0.00001 2.83528 R25 2.06819 -0.00000 0.00000 -0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 0.00000 2.06468 R27 2.06400 0.00000 -0.00000 0.00000 0.00000 2.06400 R28 2.06554 0.00000 -0.00000 0.00000 -0.00000 2.06554 R29 2.59911 -0.00000 -0.00000 -0.00000 -0.00001 2.59910 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76576 -0.00000 -0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 0.00000 -0.00001 0.00001 -0.00000 2.69020 R33 2.65387 -0.00000 0.00000 -0.00001 -0.00000 2.65387 R34 2.65264 -0.00000 0.00000 -0.00001 -0.00000 2.65263 R35 2.61428 0.00000 -0.00000 0.00000 0.00000 2.61428 R36 2.05107 0.00000 -0.00000 0.00000 0.00000 2.05107 R37 2.65438 -0.00000 0.00001 -0.00000 0.00000 2.65438 R38 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R39 2.65188 -0.00000 0.00000 -0.00000 0.00000 2.65188 R40 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63655 0.00001 -0.00001 0.00001 0.00000 2.63655 R45 2.62036 -0.00000 0.00000 -0.00001 -0.00000 2.62035 R46 2.04575 0.00000 0.00000 -0.00000 0.00000 2.04575 R47 2.62023 -0.00000 0.00001 -0.00001 0.00000 2.62023 R48 2.62847 0.00000 -0.00001 0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61755 0.00000 0.00000 0.00000 0.00000 2.61755 R51 2.04836 0.00000 -0.00000 0.00000 -0.00000 2.04835 A1 1.55997 0.00000 0.00000 0.00000 0.00001 1.55998 A2 1.85399 0.00000 -0.00002 0.00002 -0.00001 1.85398 A3 1.91532 0.00000 0.00001 0.00001 0.00001 1.91533 A4 2.12349 -0.00001 0.00004 -0.00005 -0.00000 2.12348 A5 2.23814 0.00001 -0.00003 0.00004 0.00001 2.23815 A6 1.77517 -0.00000 0.00001 -0.00001 -0.00000 1.77517 A7 1.77909 -0.00000 0.00001 -0.00001 -0.00000 1.77909 A8 1.95382 0.00000 -0.00001 0.00000 -0.00001 1.95381 A9 2.02274 0.00000 -0.00001 0.00001 -0.00000 2.02274 A10 2.11364 -0.00000 0.00000 0.00000 0.00000 2.11365 A11 2.14676 -0.00000 0.00001 -0.00001 0.00000 2.14676 A12 1.93238 -0.00000 -0.00001 -0.00000 -0.00001 1.93237 A13 2.13577 0.00000 -0.00004 0.00002 -0.00002 2.13575 A14 2.21487 -0.00000 0.00005 -0.00002 0.00003 2.21490 A15 1.96927 0.00000 0.00001 0.00001 0.00002 1.96928 A16 1.87554 -0.00000 0.00000 0.00002 0.00002 1.87557 A17 1.88752 -0.00000 0.00003 -0.00005 -0.00002 1.88750 A18 1.93375 0.00000 0.00001 0.00001 0.00002 1.93377 A19 1.90462 -0.00000 -0.00003 0.00001 -0.00002 1.90460 A20 1.89104 0.00000 -0.00001 -0.00001 -0.00002 1.89102 A21 1.91601 -0.00000 -0.00001 -0.00000 -0.00001 1.91600 A22 1.92645 0.00000 0.00003 -0.00001 0.00002 1.92647 A23 1.86511 -0.00000 -0.00000 -0.00003 -0.00003 1.86508 A24 1.90171 0.00000 -0.00002 0.00002 -0.00000 1.90171 A25 1.92799 0.00001 0.00002 0.00002 0.00004 1.92803 A26 1.92654 -0.00000 -0.00002 -0.00000 -0.00002 1.92651 A27 1.94076 -0.00000 0.00002 -0.00000 0.00001 1.94078 A28 1.92490 0.00000 0.00001 0.00003 0.00004 1.92494 A29 1.87953 -0.00000 -0.00001 -0.00001 -0.00002 1.87952 A30 1.92358 -0.00000 -0.00000 -0.00000 -0.00001 1.92357 A31 1.90456 0.00000 -0.00002 -0.00000 -0.00002 1.90454 A32 1.88914 -0.00000 -0.00000 -0.00001 -0.00001 1.88913 A33 1.92571 0.00000 -0.00001 0.00001 0.00000 1.92572 A34 1.93203 0.00000 -0.00000 0.00000 0.00000 1.93203 A35 1.93153 0.00000 -0.00001 0.00000 -0.00001 1.93152 A36 1.89359 -0.00000 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2.07488 -0.00000 0.00000 -0.00000 0.00000 2.07488 A74 2.13935 0.00000 -0.00002 0.00001 -0.00001 2.13934 A75 2.06176 -0.00000 0.00002 -0.00001 0.00001 2.06177 A76 2.10133 0.00000 -0.00002 0.00001 -0.00001 2.10132 A77 2.12009 0.00000 0.00000 -0.00000 0.00000 2.12009 A78 2.07992 0.00000 -0.00001 0.00001 -0.00001 2.07991 A79 2.12002 -0.00000 0.00001 -0.00001 -0.00000 2.12001 A80 2.08324 0.00000 0.00001 0.00000 0.00001 2.08325 A81 2.07681 0.00001 -0.00001 0.00002 0.00001 2.07682 A82 2.05474 -0.00001 0.00000 -0.00001 -0.00001 2.05473 A83 2.15136 -0.00000 0.00001 -0.00000 0.00001 2.15137 A84 3.14140 0.00000 0.00001 0.00005 0.00006 3.14146 A85 3.14168 -0.00000 -0.00012 0.00023 0.00011 3.14179 D1 0.00040 -0.00000 0.00014 -0.00020 -0.00007 0.00033 D2 3.13711 -0.00000 0.00001 -0.00011 -0.00011 3.13700 D3 0.00456 0.00000 -0.00012 0.00020 0.00008 0.00464 D4 -3.12184 0.00000 -0.00002 0.00009 0.00007 -3.12177 D5 1.23618 -0.00000 -0.00007 -0.00003 -0.00010 1.23608 D6 -0.86042 -0.00000 -0.00007 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-0.00014 0.00850 D25 3.13110 -0.00000 0.00011 -0.00010 0.00001 3.13111 D26 -0.00527 0.00000 -0.00011 0.00015 0.00004 -0.00524 D27 3.14125 0.00000 0.00002 0.00006 0.00008 3.14132 D28 0.00898 0.00000 0.00002 0.00001 0.00003 0.00901 D29 -3.13960 -0.00000 0.00002 -0.00005 -0.00002 -3.13963 D30 1.22799 -0.00000 0.00003 -0.00017 -0.00014 1.22786 D31 -2.94362 -0.00000 0.00005 -0.00017 -0.00012 -2.94373 D32 -0.82446 -0.00000 0.00003 -0.00015 -0.00012 -0.82458 D33 -2.95139 -0.00000 0.00005 -0.00013 -0.00008 -2.95147 D34 -0.83981 0.00000 0.00007 -0.00013 -0.00006 -0.83987 D35 1.27935 0.00000 0.00004 -0.00011 -0.00007 1.27928 D36 -0.87065 -0.00000 0.00001 -0.00012 -0.00011 -0.87076 D37 1.24092 0.00000 0.00003 -0.00012 -0.00009 1.24083 D38 -2.92310 0.00000 0.00001 -0.00010 -0.00009 -2.92320 D39 -0.99637 0.00000 -0.00008 -0.00001 -0.00009 -0.99646 D40 1.14304 0.00000 -0.00006 0.00000 -0.00006 1.14298 D41 -3.08214 0.00000 -0.00007 0.00000 -0.00007 -3.08220 D42 -3.10155 0.00000 -0.00008 -0.00001 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-0.00014 3.09257 D61 -1.09416 0.00000 -0.00021 0.00007 -0.00014 -1.09430 D62 0.99978 0.00000 -0.00021 0.00006 -0.00015 0.99963 D63 2.27995 -0.00000 0.00036 -0.00000 0.00036 2.28031 D64 -0.86699 0.00000 0.00022 0.00010 0.00032 -0.86668 D65 -1.85377 -0.00000 0.00039 0.00001 0.00040 -1.85336 D66 1.28247 0.00000 0.00025 0.00011 0.00036 1.28283 D67 0.22786 -0.00000 0.00037 0.00000 0.00037 0.22823 D68 -2.91908 0.00000 0.00022 0.00010 0.00032 -2.91876 D69 -0.00856 -0.00000 0.00009 -0.00016 -0.00008 -0.00864 D70 3.14056 -0.00000 0.00008 -0.00010 -0.00002 3.14054 D71 3.11620 -0.00000 -0.00003 -0.00004 -0.00007 3.11613 D72 -0.01786 0.00000 -0.00004 0.00002 -0.00001 -0.01788 D73 3.00650 -0.00000 -0.00040 -0.00019 -0.00059 3.00592 D74 -0.13513 -0.00000 -0.00039 -0.00020 -0.00060 -0.13572 D75 -0.14300 -0.00000 -0.00039 -0.00026 -0.00065 -0.14364 D76 2.99856 -0.00000 -0.00039 -0.00027 -0.00065 2.99790 D77 3.13755 -0.00000 -0.00002 -0.00001 -0.00004 3.13751 D78 -0.01528 -0.00000 -0.00005 -0.00003 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-0.00004 -0.00000 0.00000 -0.00001 -0.00000 -0.00005 D98 -3.13548 -0.00000 0.00000 -0.00000 0.00000 -3.13548 D99 3.13959 -0.00000 -0.00000 -0.00000 -0.00001 3.13958 D100 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D101 -3.12481 -0.00000 -0.00009 -0.00002 -0.00011 -3.12492 D102 0.01469 -0.00000 -0.00007 -0.00004 -0.00011 0.01458 D103 -0.00584 0.00000 0.00002 0.00001 0.00002 -0.00581 D104 3.13366 0.00000 0.00003 -0.00001 0.00002 3.13368 D105 0.00867 -0.00000 0.00008 -0.00004 0.00004 0.00870 D106 3.12432 0.00000 0.00007 0.00003 0.00010 3.12442 D107 -3.10991 -0.00000 -0.00003 -0.00007 -0.00009 -3.11000 D108 0.00575 -0.00000 -0.00003 -0.00000 -0.00003 0.00571 D109 -3.14118 -0.00000 0.00000 -0.00001 -0.00001 -3.14119 D110 0.00124 -0.00000 -0.00000 -0.00001 -0.00001 0.00123 D111 0.00252 0.00000 -0.00001 0.00001 -0.00000 0.00252 D112 -3.13825 -0.00000 -0.00001 0.00001 -0.00001 -3.13825 D113 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D114 0.00028 -0.00000 -0.00001 -0.00000 -0.00001 0.00027 D115 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14105 0.00000 -0.00000 -0.00000 -0.00000 3.14104 D117 -0.00396 0.00000 -0.00002 0.00001 -0.00001 -0.00397 D118 3.13257 0.00000 -0.00000 0.00001 0.00001 3.13258 D119 -3.14115 0.00000 -0.00001 0.00001 -0.00000 -3.14115 D120 -0.00462 0.00000 0.00000 0.00001 0.00002 -0.00461 D121 3.11514 0.00000 0.00003 0.00006 0.00008 3.11522 D122 -0.00082 -0.00000 0.00003 -0.00001 0.00003 -0.00080 D123 -0.02150 0.00000 0.00001 0.00005 0.00007 -0.02143 D124 -3.13746 -0.00000 0.00002 -0.00001 0.00001 -3.13745 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001805 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-1.102313D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891035 8.116161 6.735044 2 9 0 -1.791771 10.949639 2.997515 3 9 0 2.396559 9.334436 -0.054003 4 8 0 1.184731 8.322981 4.473258 5 7 0 1.085263 11.292251 4.953882 6 7 0 2.378250 11.061330 5.302127 7 7 0 2.196397 12.988847 4.104267 8 7 0 -0.464634 7.305133 6.527860 9 7 0 3.548943 3.959858 12.091015 10 6 0 2.991976 12.110248 4.769689 11 6 0 1.002866 12.432909 4.238159 12 6 0 0.042703 10.326461 5.221905 13 6 0 0.056816 9.134129 4.229066 14 6 0 -1.257938 8.307161 4.409520 15 6 0 -1.271933 7.084672 3.492927 16 6 0 -1.414180 7.883992 5.840470 17 6 0 -2.157624 7.386187 8.099219 18 6 0 -0.862698 7.018699 7.816716 19 6 0 2.796287 4.481662 11.363962 20 6 0 0.072677 6.369842 8.736556 21 6 0 -0.237734 6.208857 10.096693 22 6 0 0.648274 5.590438 10.960630 23 6 0 1.879771 5.116748 10.478928 24 6 0 2.202959 5.274526 9.122482 25 6 0 1.307020 5.893857 8.267251 26 6 0 0.175112 9.634631 2.799299 27 6 0 1.247621 9.245661 1.995215 28 6 0 1.349874 9.728070 0.699232 29 6 0 0.419730 10.597972 0.150899 30 6 0 -0.650771 10.998314 0.943627 31 6 0 -0.750582 10.514573 2.237716 32 1 0 4.059505 12.246665 4.876737 33 1 0 0.063144 12.812932 3.860257 34 1 0 1.017388 7.871907 5.320596 35 1 0 -2.098611 8.958576 4.151215 36 1 0 -2.714892 7.256376 9.015729 37 1 0 -1.179147 6.580369 10.488832 38 1 0 0.398834 5.473762 12.009756 39 1 0 3.153390 4.908732 8.748730 40 1 0 1.555032 6.010363 7.217915 41 1 0 1.996368 8.569912 2.388518 42 1 0 0.534597 10.953620 -0.866349 43 1 0 -1.404645 11.683102 0.572588 44 1 0 -0.911897 10.854671 5.179821 45 1 0 0.182048 9.948354 6.237381 46 1 0 -0.411257 6.444495 3.700649 47 1 0 -2.182498 6.500367 3.642620 48 1 0 -1.229646 7.388564 2.443838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817271 0.000000 3 F 8.691029 5.427959 0.000000 4 O 4.665868 4.235176 4.794544 0.000000 5 N 5.391756 3.496009 5.534568 3.009561 0.000000 6 N 6.204243 4.765793 5.627666 3.100011 1.358829 7 N 7.519709 4.613973 5.539494 4.788521 2.198841 8 N 2.566732 5.244717 7.458244 2.824501 4.558145 9 N 9.350647 12.651957 13.330999 9.091566 10.524845 10 C 7.377342 5.231812 5.597111 4.206828 2.082932 11 C 6.327023 3.398424 5.474082 4.120663 1.349130 12 C 3.972636 2.949840 5.861736 2.424590 1.446208 13 C 4.000751 2.868810 4.884588 1.410596 2.498109 14 C 2.848078 3.043259 5.859494 2.443552 3.833756 15 C 3.767861 3.931111 5.576736 2.920557 5.039294 16 C 1.742201 4.197995 7.167310 2.969229 4.318505 17 C 1.712229 6.233733 9.539983 5.019613 5.972168 18 C 2.547271 6.288097 8.828001 4.131807 5.500328 19 C 8.184259 11.527465 12.412861 8.051997 9.507936 20 C 3.979858 7.575441 9.563638 4.819454 6.289997 21 C 4.688123 8.676887 10.942822 6.173812 7.351171 22 C 6.063132 9.903840 11.764189 7.059786 8.293530 23 C 6.765629 10.172236 11.357755 6.843325 8.324315 24 C 6.302660 9.256349 10.036345 5.652005 7.405369 25 C 4.990988 7.933067 9.070168 4.506660 6.338000 26 C 5.215083 2.374271 3.628536 2.354123 2.866759 27 C 6.392983 3.625748 2.351006 2.644994 3.601194 28 C 7.550801 4.079739 1.348280 4.030486 4.540785 29 C 7.776343 3.621827 2.355071 4.944046 4.898326 30 C 6.845882 2.350044 3.612474 4.794243 4.379767 31 C 5.528099 1.360386 4.068070 3.680511 3.369372 32 H 8.296046 6.281017 5.963108 4.880821 3.124576 33 H 6.249098 2.767109 5.732903 4.668339 2.133826 34 H 4.163664 4.770798 5.738242 0.974399 3.440616 35 H 2.830860 2.321531 6.166983 3.359766 4.028320 36 H 2.443723 7.121182 10.616275 6.081015 6.872267 37 H 4.402288 8.694001 11.468300 6.694157 7.613478 38 H 6.754857 10.770537 12.823025 8.095337 9.171224 39 H 7.132855 9.696580 9.881688 5.814842 7.708913 40 H 4.943184 7.308168 8.039802 3.608112 5.765836 41 H 6.556286 4.514861 2.590474 2.250748 3.849978 42 H 8.807229 4.510149 2.597800 5.987849 5.856022 43 H 7.273808 2.562832 4.511983 5.762856 5.054517 44 H 3.719562 2.354922 6.375728 3.362222 2.056981 45 H 3.612263 3.923680 6.697944 2.599873 2.066210 46 H 4.260436 4.764088 5.507540 2.583178 5.225983 47 H 3.560323 4.512743 6.531824 3.917921 5.946412 48 H 4.658761 3.647437 4.814041 3.289513 5.186318 6 7 8 9 10 6 N 0.000000 7 N 2.276678 0.000000 8 N 4.867588 6.727517 0.000000 9 N 9.893959 12.130135 7.632061 0.000000 10 C 1.326793 1.359291 6.174823 10.969999 0.000000 11 C 2.214710 1.323446 5.804341 11.829728 2.084034 12 C 2.449744 3.602195 3.330365 10.000602 3.476292 13 C 3.202283 4.410468 2.983553 10.038838 4.214821 14 C 4.648017 5.826130 2.474017 10.050399 5.714453 15 C 5.693053 6.874761 3.148199 10.340813 6.713230 16 C 4.976727 6.489238 1.307372 8.893859 6.198551 17 C 6.473372 8.142907 2.311267 7.761383 7.740859 18 C 5.759319 7.667007 1.379003 6.862122 7.075786 19 C 8.956150 11.199788 6.480237 1.169349 10.085537 20 C 6.254681 8.353414 2.458010 5.398596 7.563769 21 C 7.306006 9.370295 3.740304 4.834691 8.581050 22 C 8.058667 10.205040 4.881413 3.514319 9.291319 23 C 7.898468 10.134422 5.088831 2.592943 9.096233 24 C 6.936349 9.202895 4.239278 3.514571 8.142263 25 C 6.053286 8.274075 2.855860 4.836088 7.329088 26 C 3.626767 4.127869 4.442747 11.398323 4.236254 27 C 3.938356 4.399968 5.219420 11.625875 4.352739 28 C 4.901202 4.789940 6.567798 12.956886 4.993986 29 C 5.530430 4.949944 7.231218 14.015095 5.498786 30 C 5.308056 4.696619 6.697604 13.836247 5.398588 31 C 4.413519 4.276766 5.365409 12.591176 4.792057 32 H 2.100618 2.149120 6.900201 10.998984 1.081520 33 H 3.241422 2.154357 6.142516 12.580663 3.146250 34 H 3.467665 5.390046 1.993767 8.218970 4.708081 35 H 5.078233 5.890024 3.324484 10.950912 6.019105 36 H 7.362649 9.005800 3.354926 7.717515 8.611461 37 H 7.722433 9.655338 4.089634 5.638165 8.982562 38 H 8.951607 11.054614 5.843858 3.495954 10.158046 39 H 7.094672 9.368839 4.874946 3.496812 8.229256 40 H 5.464448 7.668467 2.496329 5.650429 6.728091 41 H 3.852546 4.744554 4.978990 10.853642 4.381231 42 H 6.439003 5.622344 8.305675 15.029713 6.256311 43 H 6.088139 5.210108 7.450872 14.726191 6.093307 44 H 3.298899 3.920844 3.823149 10.733226 4.121275 45 H 2.633765 4.225207 2.736638 9.025691 3.837135 46 H 5.626832 7.056295 2.955786 9.604939 6.695192 47 H 6.660087 7.841442 3.453016 10.520408 7.714676 48 H 5.888628 6.771851 4.155893 11.298627 6.747295 11 12 13 14 15 11 C 0.000000 12 C 2.515312 0.000000 13 C 3.431770 1.551639 0.000000 14 C 4.707696 2.535589 1.563656 0.000000 15 C 5.859499 3.902157 2.551030 1.528011 0.000000 16 C 5.394642 2.910462 2.514617 1.500368 2.483970 17 C 7.096893 4.665360 4.789272 3.907878 4.700349 18 C 6.752782 4.300475 4.265182 3.664060 4.343613 19 C 10.826623 8.914526 8.947452 8.912657 9.234677 20 C 7.606683 5.292307 5.287628 4.924123 5.460275 21 C 8.637149 6.387243 6.563004 6.147165 6.741390 22 C 9.598789 7.465226 7.630303 7.343791 7.854076 23 C 9.656209 7.625761 7.650052 7.540668 7.912659 24 C 8.748674 6.738194 6.591508 6.586858 6.858818 25 C 7.686696 5.524546 5.326285 5.223517 5.555466 26 C 3.253592 2.522931 1.519450 2.531525 3.012864 27 C 3.905030 3.609915 2.533880 3.603815 3.641590 28 C 4.467726 4.745665 3.805850 4.752463 4.654693 29 C 4.518046 5.092245 4.348102 5.118421 5.135577 30 C 3.955568 4.385881 3.843173 4.429828 4.711833 31 C 3.279690 3.093553 2.554015 3.137963 3.689388 32 H 3.128180 4.465537 5.111640 6.634243 7.548863 33 H 1.081806 2.834967 3.697249 4.727464 5.893244 34 H 4.687710 2.642837 1.925446 2.489300 3.033332 35 H 4.658080 2.757301 2.163965 1.094437 2.151338 36 H 7.965136 5.605609 5.841272 4.944090 5.710775 37 H 8.836533 6.577738 6.872697 6.320289 7.014671 38 H 10.449512 8.351673 8.605486 8.278685 8.827393 39 H 9.032345 7.174027 6.918823 7.059595 7.207057 40 H 7.101615 4.989980 4.575564 4.590770 4.798063 41 H 4.396699 3.863981 2.732731 3.839791 3.755989 42 H 5.335127 6.140205 5.431581 6.168607 6.102098 43 H 4.449127 5.054843 4.690732 5.112783 5.448996 44 H 2.654031 1.091805 2.191485 2.683825 4.145857 45 H 3.292969 1.092508 2.170707 2.847481 4.224543 46 H 6.176550 4.194038 2.780728 2.165384 1.092583 47 H 6.759902 4.699431 3.506444 2.169666 1.092221 48 H 5.800786 4.238840 2.808741 2.169914 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429499 0.000000 18 C 2.226749 1.375386 0.000000 19 C 7.733876 6.605758 5.692775 0.000000 20 C 3.590363 2.532468 1.463574 4.229248 0.000000 21 C 4.722873 3.010312 2.498943 3.714089 1.404365 22 C 5.977469 4.391520 3.769239 2.450718 2.425961 23 C 6.326377 5.207103 4.269184 1.423594 2.805654 24 C 5.537563 4.951854 3.761039 2.450491 2.426264 25 C 4.153893 3.776114 2.485141 3.715082 1.403714 26 C 3.852182 6.211788 5.752792 10.333301 6.776457 27 C 4.870865 7.232718 6.580477 10.623911 7.422703 28 C 6.121516 8.517439 7.930621 11.973027 8.803836 29 C 6.565069 8.951765 8.556901 12.991922 9.576588 30 C 5.853279 8.156014 7.944910 12.764496 9.092628 31 C 4.510007 6.791450 6.584751 11.500638 7.751870 32 H 7.065616 8.524161 7.759071 10.196817 8.082701 33 H 5.513455 7.235342 7.076997 11.540612 8.080334 34 H 2.486552 4.247042 3.239336 7.154056 3.849346 35 H 2.115835 4.250015 4.327412 9.799311 5.695734 36 H 3.488269 1.080458 2.219177 6.601994 2.938438 37 H 4.833419 2.704997 2.726257 4.579792 2.163759 38 H 6.867045 5.048281 4.643261 2.673779 3.409277 39 H 6.178418 5.896314 4.631369 2.673827 3.409661 40 H 3.771480 4.056279 2.687140 4.589918 2.152411 41 H 4.900847 7.160234 6.328179 9.895062 6.988454 42 H 7.629008 10.017786 9.634918 14.020770 10.650830 43 H 6.494915 8.699462 8.632946 13.636800 9.852086 44 H 3.084426 4.701606 4.655138 9.623382 5.808050 45 H 2.639521 3.937665 3.488362 7.937304 4.366187 46 H 2.767100 4.825350 4.180373 8.536242 5.059657 47 H 2.708371 4.543850 4.408358 9.406519 5.572346 48 H 3.437530 5.731011 5.398080 10.209155 6.506316 21 22 23 24 25 21 C 0.000000 22 C 1.383416 0.000000 23 C 2.413013 1.404636 0.000000 24 C 2.789093 2.428092 1.403314 0.000000 25 C 2.415025 2.789319 2.413185 1.384810 0.000000 26 C 8.072070 9.120674 9.071595 7.943886 6.721094 27 C 8.778520 9.700440 9.456264 8.214653 7.111720 28 C 10.159608 11.086412 10.825320 9.566241 8.483981 29 C 10.891070 11.915448 11.783196 10.583396 9.422905 30 C 10.338671 11.457442 11.485575 10.382639 9.139141 31 C 8.975841 10.114007 10.196708 9.142292 7.870199 32 H 9.064730 9.641348 9.325851 8.371609 7.709081 33 H 9.088315 10.145052 10.312041 9.439141 8.297133 34 H 5.210774 6.095189 5.911260 4.754609 3.560806 35 H 6.809737 8.078234 8.403994 7.535862 6.158942 36 H 2.898636 4.227159 5.275404 5.303242 4.311896 37 H 1.085381 2.131203 3.391056 3.874374 3.404078 38 H 2.146018 1.084665 2.159645 3.410412 3.873967 39 H 3.873894 3.410694 2.158463 1.084812 2.147412 40 H 3.397171 3.873817 3.396794 2.142111 1.084522 41 H 8.365510 9.174733 8.797311 7.499902 6.495843 42 H 11.970695 12.986688 12.829414 11.610869 10.469980 43 H 11.047064 12.216646 12.330449 11.277648 10.003815 44 H 6.798067 7.972705 8.294438 7.508989 6.250239 45 H 5.390208 6.443437 6.649617 5.852568 4.671710 46 H 6.402735 7.386430 7.277142 6.131821 4.910146 47 H 6.747009 7.899020 8.071650 7.124872 5.825100 48 H 7.806522 8.904807 8.910236 7.801040 6.525409 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408128 1.386631 0.000000 29 C 2.828761 2.432210 1.386566 0.000000 30 C 2.446474 2.789538 2.382400 1.390922 0.000000 31 C 1.395200 2.379446 2.719823 2.394032 1.385148 32 H 5.121228 5.021541 5.580050 6.188674 6.262142 33 H 3.352576 4.196044 4.600448 4.335036 3.508453 34 H 3.189602 3.605325 4.991282 5.874895 5.631610 35 H 2.730300 3.990993 4.939672 5.003218 4.067603 36 H 7.256184 8.303396 9.581008 9.978844 9.133538 37 H 8.383999 9.226837 10.589629 11.205819 10.531303 38 H 10.109173 10.734929 12.121533 12.918608 12.412959 39 H 8.160882 8.249296 9.553697 10.665976 10.605390 40 H 5.879087 6.151281 7.507108 8.501634 8.313358 41 H 2.149265 1.082564 2.147783 3.406721 3.871975 42 H 3.912280 3.407942 2.148881 1.083731 2.164048 43 H 3.413226 3.872919 3.380172 2.164180 1.083942 44 H 2.887382 4.170630 5.143979 5.208568 4.246665 45 H 3.452372 4.430033 5.664224 6.125663 5.460754 46 H 3.366485 3.675175 4.784554 5.526539 5.328771 47 H 4.011623 4.692153 5.617762 5.979471 5.464639 48 H 2.672922 3.128407 3.894980 4.275314 3.951712 31 32 33 34 35 31 C 0.000000 32 H 5.753391 0.000000 33 H 2.928693 4.162306 0.000000 34 H 4.428719 5.346961 5.239933 0.000000 35 H 2.810656 7.018568 4.428758 3.501107 0.000000 36 H 7.772761 9.376923 8.072898 5.287986 5.190451 37 H 9.151095 9.541802 9.182926 5.762247 6.831300 38 H 11.055483 10.495365 10.972257 7.132921 8.951973 39 H 9.437148 8.346175 9.794037 5.009493 8.069814 40 H 7.099729 7.116527 7.731400 2.711868 5.607648 41 H 3.369003 4.895536 4.889436 3.169021 4.475155 42 H 3.388165 6.861485 5.100991 6.928804 6.007489 43 H 2.136799 6.978555 3.773551 6.552483 4.550957 44 H 2.966087 5.171493 2.554749 3.555115 2.462011 45 H 4.145808 4.708318 3.724334 2.418660 3.245482 46 H 4.338300 7.418630 6.388076 2.588969 3.061172 47 H 4.487537 8.573539 6.703637 3.864712 2.511672 48 H 3.169215 7.582563 5.753374 3.682190 2.476928 36 37 38 39 40 36 H 0.000000 37 H 2.232830 0.000000 38 H 4.673029 2.455160 0.000000 39 H 6.326094 4.959153 4.305941 0.000000 40 H 4.797597 4.301109 4.958475 2.472192 0.000000 41 H 8.236581 8.925091 10.232618 7.429350 5.483534 42 H 11.040120 12.288302 13.994332 11.655406 9.530603 43 H 9.622852 11.154399 13.138388 11.554959 9.224968 44 H 5.559919 6.821046 8.793191 8.038524 5.805763 45 H 4.833034 5.592048 7.306797 6.366596 4.284192 46 H 5.849441 6.832828 8.404750 6.367763 4.052891 47 H 5.452091 6.919807 8.816244 7.554956 5.195380 48 H 6.738930 8.085645 9.890662 8.069216 5.696112 41 42 43 44 45 41 H 0.000000 42 H 4.291036 0.000000 43 H 4.955445 2.522566 0.000000 44 H 4.633519 6.217580 4.706984 0.000000 45 H 4.472762 7.183162 6.133255 1.771033 0.000000 46 H 3.469257 6.487242 6.181795 4.678487 4.366239 47 H 4.828945 6.895278 6.073788 4.789298 4.920617 48 H 3.435958 5.174892 4.687778 4.427242 4.789193 46 47 48 46 H 0.000000 47 H 1.773071 0.000000 48 H 1.772174 1.770282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417108 0.0696940 0.0646269 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8586240061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000502 -0.000081 -0.000005 Rot= 1.000000 0.000000 0.000006 -0.000012 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3430 3355. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2082 293. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976724 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000146 0.000001577 0.000001683 2 9 0.000003908 -0.000000623 -0.000002719 3 9 0.000004118 -0.000002952 -0.000005940 4 8 -0.000004947 -0.000002698 0.000000611 5 7 -0.000004278 0.000006400 -0.000014992 6 7 0.000005609 0.000006889 0.000016828 7 7 0.000001450 0.000007598 0.000008909 8 7 -0.000003839 0.000003749 -0.000000857 9 7 0.000001181 0.000004356 -0.000002874 10 6 -0.000004737 -0.000010696 -0.000017388 11 6 0.000000760 -0.000011433 -0.000000224 12 6 0.000001914 -0.000020165 -0.000004838 13 6 0.000007965 0.000017736 0.000003507 14 6 -0.000007559 -0.000005997 0.000003457 15 6 0.000000772 0.000004438 0.000003811 16 6 0.000004458 -0.000002764 -0.000000104 17 6 -0.000001311 0.000000503 -0.000000702 18 6 0.000002629 -0.000000753 0.000002565 19 6 0.000006213 -0.000011677 -0.000001155 20 6 0.000002338 -0.000000707 0.000001359 21 6 0.000002331 0.000000178 -0.000001868 22 6 0.000005526 -0.000000776 -0.000003026 23 6 -0.000000449 0.000003875 0.000000077 24 6 -0.000000397 0.000001116 -0.000000959 25 6 0.000001546 -0.000002611 -0.000000735 26 6 -0.000002348 -0.000002488 0.000002857 27 6 0.000002021 -0.000001178 0.000000766 28 6 -0.000015746 0.000006136 0.000007659 29 6 0.000003641 -0.000000656 -0.000005520 30 6 -0.000001470 -0.000002218 0.000003836 31 6 -0.000009192 0.000006516 0.000005290 32 1 0.000000152 0.000000130 -0.000002103 33 1 0.000001821 0.000005408 0.000001035 34 1 0.000000718 0.000000132 -0.000001630 35 1 -0.000000955 0.000000896 0.000001703 36 1 0.000003511 -0.000001181 0.000002529 37 1 0.000001608 0.000000686 0.000000509 38 1 0.000003568 -0.000000797 0.000000351 39 1 0.000001763 -0.000001234 -0.000001347 40 1 -0.000000339 -0.000000006 -0.000001310 41 1 -0.000002094 0.000000866 -0.000002416 42 1 -0.000004267 0.000000821 0.000001108 43 1 -0.000002981 0.000000988 0.000001130 44 1 -0.000001001 0.000003467 -0.000001618 45 1 0.000001741 0.000000606 0.000002114 46 1 -0.000001928 -0.000000233 -0.000000128 47 1 -0.000002266 -0.000000458 0.000000862 48 1 -0.000001016 -0.000000766 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020165 RMS 0.000004975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014107 RMS 0.000002182 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 DE= -6.91D-09 DEPred=-1.10D-08 R= 6.27D-01 Trust test= 6.27D-01 RLast= 1.85D-03 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00272 0.00355 0.00514 0.00792 Eigenvalues --- 0.00941 0.01035 0.01249 0.01392 0.01612 Eigenvalues --- 0.01718 0.01813 0.01884 0.02045 0.02048 Eigenvalues --- 0.02122 0.02132 0.02138 0.02174 0.02177 Eigenvalues --- 0.02195 0.02203 0.02208 0.02214 0.02230 Eigenvalues --- 0.02240 0.02248 0.02255 0.02261 0.02289 Eigenvalues --- 0.02387 0.02456 0.02504 0.02903 0.03479 Eigenvalues --- 0.04476 0.04730 0.05064 0.05453 0.05590 Eigenvalues --- 0.05626 0.05722 0.05955 0.06715 0.06901 Eigenvalues --- 0.07265 0.08149 0.08822 0.09616 0.12547 Eigenvalues --- 0.15373 0.15713 0.15969 0.15989 0.15993 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16079 0.16144 0.16471 0.17019 Eigenvalues --- 0.19353 0.19457 0.20817 0.22035 0.22352 Eigenvalues --- 0.22909 0.22976 0.23402 0.23613 0.23801 Eigenvalues --- 0.23977 0.24327 0.24603 0.24975 0.25003 Eigenvalues --- 0.25020 0.25066 0.25222 0.25935 0.27012 Eigenvalues --- 0.29145 0.29413 0.29796 0.30072 0.31810 Eigenvalues --- 0.33035 0.33863 0.34303 0.34466 0.34527 Eigenvalues --- 0.34585 0.34727 0.35099 0.35356 0.35394 Eigenvalues --- 0.35407 0.35470 0.35501 0.35546 0.35698 Eigenvalues --- 0.35793 0.35891 0.35976 0.36487 0.36994 Eigenvalues --- 0.38450 0.40482 0.41441 0.42220 0.42294 Eigenvalues --- 0.42896 0.43718 0.45198 0.45529 0.46256 Eigenvalues --- 0.46310 0.46729 0.46911 0.47143 0.47682 Eigenvalues --- 0.47992 0.48751 0.49241 0.50829 0.51328 Eigenvalues --- 0.52206 0.53290 0.53747 0.55384 0.58915 Eigenvalues --- 0.62618 0.66003 1.22569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.05812479D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.10072 -0.10072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008611 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 3.29228 0.00000 0.00000 0.00000 0.00001 3.29229 R2 3.23564 0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57076 -0.00001 0.00000 -0.00001 -0.00001 2.57075 R4 2.54788 0.00001 -0.00000 0.00001 0.00001 2.54789 R5 2.66564 -0.00000 -0.00000 0.00000 -0.00000 2.66564 R6 1.84135 -0.00000 0.00000 -0.00000 -0.00000 1.84135 R7 2.56781 0.00001 -0.00000 0.00001 0.00000 2.56782 R8 2.54949 -0.00000 0.00000 -0.00000 -0.00000 2.54948 R9 2.73294 0.00000 -0.00000 0.00001 0.00001 2.73295 R10 2.50728 -0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56868 R12 2.50095 0.00000 0.00000 0.00000 0.00000 2.50095 R13 2.47057 -0.00000 0.00000 -0.00001 -0.00000 2.47057 R14 2.60594 -0.00000 -0.00000 -0.00000 -0.00000 2.60594 R15 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20975 R16 2.04378 -0.00000 -0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 -0.00000 -0.00000 0.00000 0.00000 2.04432 R18 2.93217 -0.00001 0.00000 -0.00003 -0.00003 2.93215 R19 2.06321 0.00000 -0.00000 0.00000 0.00000 2.06322 R20 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R21 2.95488 0.00001 0.00000 0.00002 0.00002 2.95490 R22 2.87134 -0.00000 0.00000 -0.00000 -0.00000 2.87134 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83528 -0.00000 0.00000 -0.00000 -0.00000 2.83528 R25 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 -0.00000 0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76575 0.00000 -0.00000 -0.00000 -0.00000 2.76575 R32 2.69020 0.00000 -0.00000 0.00001 0.00001 2.69021 R33 2.65387 -0.00000 -0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 -0.00000 -0.00000 -0.00000 -0.00000 2.65263 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05107 0.00000 0.00000 0.00000 0.00000 2.05108 R37 2.65438 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R38 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R39 2.65188 -0.00000 0.00000 -0.00000 -0.00000 2.65188 R40 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R41 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63655 0.00000 0.00000 0.00001 0.00001 2.63655 R45 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62023 -0.00000 0.00000 -0.00001 -0.00000 2.62023 R48 2.62846 0.00000 -0.00000 0.00000 0.00000 2.62846 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 -0.00000 0.00000 -0.00000 0.00000 2.61755 R51 2.04835 0.00000 -0.00000 0.00000 0.00000 2.04835 A1 1.55998 -0.00000 0.00000 -0.00000 -0.00000 1.55998 A2 1.85398 0.00000 -0.00000 0.00001 0.00000 1.85399 A3 1.91533 -0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12348 -0.00000 -0.00000 -0.00002 -0.00002 2.12347 A5 2.23815 0.00000 0.00000 0.00002 0.00002 2.23817 A6 1.77517 -0.00000 -0.00000 -0.00001 -0.00001 1.77516 A7 1.77909 -0.00000 -0.00000 -0.00001 -0.00001 1.77908 A8 1.95381 0.00000 -0.00000 0.00000 0.00000 1.95382 A9 2.02274 0.00000 -0.00000 0.00001 0.00001 2.02275 A10 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A11 2.14676 -0.00000 0.00000 -0.00001 -0.00001 2.14675 A12 1.93237 0.00000 -0.00000 0.00000 0.00000 1.93238 A13 2.13575 0.00000 -0.00000 0.00002 0.00002 2.13577 A14 2.21490 -0.00001 0.00000 -0.00002 -0.00002 2.21488 A15 1.96928 -0.00000 0.00000 -0.00000 0.00000 1.96928 A16 1.87557 -0.00000 0.00000 -0.00002 -0.00001 1.87555 A17 1.88750 0.00000 -0.00000 -0.00001 -0.00001 1.88749 A18 1.93377 -0.00000 0.00000 -0.00001 -0.00001 1.93376 A19 1.90460 0.00000 -0.00000 0.00003 0.00002 1.90462 A20 1.89102 0.00000 -0.00000 0.00001 0.00001 1.89103 A21 1.91600 0.00000 -0.00000 0.00001 0.00001 1.91601 A22 1.92647 -0.00000 0.00000 -0.00002 -0.00001 1.92646 A23 1.86508 0.00000 -0.00000 0.00001 0.00001 1.86509 A24 1.90171 0.00000 -0.00000 0.00001 0.00001 1.90172 A25 1.92803 -0.00000 0.00000 -0.00001 -0.00001 1.92802 A26 1.92651 0.00000 -0.00000 -0.00000 -0.00000 1.92651 A27 1.94078 -0.00000 0.00000 -0.00001 -0.00001 1.94077 A28 1.92494 0.00000 0.00000 0.00001 0.00001 1.92496 A29 1.87952 0.00000 -0.00000 -0.00000 -0.00000 1.87951 A30 1.92357 -0.00000 -0.00000 -0.00001 -0.00001 1.92356 A31 1.90454 0.00000 -0.00000 0.00001 0.00000 1.90455 A32 1.88913 0.00000 -0.00000 0.00000 0.00000 1.88913 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A35 1.93152 0.00000 -0.00000 0.00001 0.00001 1.93153 A36 1.89359 -0.00000 0.00000 -0.00001 -0.00001 1.89358 A37 1.89115 -0.00000 0.00000 -0.00001 -0.00001 1.89115 A38 1.88865 -0.00000 -0.00000 -0.00000 -0.00000 1.88865 A39 1.98746 -0.00000 -0.00000 -0.00000 -0.00000 1.98746 A40 2.14172 0.00000 -0.00000 -0.00001 -0.00001 2.14171 A41 2.15400 -0.00000 0.00000 0.00001 0.00001 2.15401 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10149 0.00000 0.00000 0.00001 0.00001 2.10150 A44 2.24943 -0.00000 -0.00000 -0.00001 -0.00001 2.24942 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20319 0.00000 -0.00000 0.00000 -0.00000 2.20319 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09694 A50 2.07065 0.00000 0.00000 0.00000 0.00000 2.07065 A51 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A52 2.09716 -0.00000 -0.00000 -0.00000 -0.00000 2.09715 A53 2.07474 0.00000 0.00000 0.00000 0.00001 2.07475 A54 2.09220 0.00000 -0.00000 0.00000 0.00000 2.09220 A55 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A56 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A57 2.09635 0.00000 -0.00000 0.00000 0.00000 2.09635 A58 2.09765 -0.00000 -0.00000 0.00000 0.00000 2.09765 A59 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A60 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A61 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11074 A64 2.08076 -0.00000 -0.00000 -0.00000 -0.00000 2.08076 A65 2.09167 0.00000 0.00000 0.00000 0.00001 2.09167 A66 2.10612 -0.00000 -0.00000 0.00000 -0.00000 2.10612 A67 2.13512 0.00000 0.00000 -0.00000 0.00000 2.13512 A68 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04171 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08992 0.00000 -0.00000 0.00001 0.00001 2.08993 A71 2.10101 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A72 2.06897 -0.00000 0.00000 -0.00001 -0.00001 2.06896 A73 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A74 2.13934 0.00000 -0.00000 0.00001 0.00001 2.13935 A75 2.06177 -0.00000 0.00000 -0.00001 -0.00001 2.06176 A76 2.10132 0.00000 -0.00000 0.00001 0.00001 2.10133 A77 2.12009 0.00000 0.00000 -0.00000 -0.00000 2.12009 A78 2.07991 0.00000 -0.00000 0.00001 0.00001 2.07992 A79 2.12001 -0.00000 -0.00000 -0.00000 -0.00000 2.12001 A80 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A81 2.07682 0.00000 0.00000 0.00001 0.00001 2.07682 A82 2.05473 -0.00000 -0.00000 -0.00000 -0.00000 2.05472 A83 2.15137 -0.00000 0.00000 -0.00000 -0.00000 2.15136 A84 3.14146 -0.00000 0.00001 -0.00003 -0.00002 3.14144 A85 3.14179 -0.00001 0.00001 -0.00008 -0.00007 3.14172 D1 0.00033 -0.00000 -0.00001 -0.00003 -0.00004 0.00029 D2 3.13700 -0.00000 -0.00001 -0.00004 -0.00005 3.13695 D3 0.00464 0.00000 0.00001 0.00003 0.00003 0.00467 D4 -3.12177 0.00000 0.00001 0.00002 0.00003 -3.12174 D5 1.23608 0.00000 -0.00001 -0.00002 -0.00003 1.23605 D6 -0.86053 -0.00000 -0.00001 -0.00003 -0.00004 -0.86056 D7 -2.95584 -0.00000 -0.00001 -0.00002 -0.00003 -2.95587 D8 0.01030 -0.00001 0.00001 -0.00013 -0.00012 0.01018 D9 3.04148 -0.00000 0.00003 -0.00008 -0.00005 3.04143 D10 -0.01253 0.00000 0.00000 0.00004 0.00004 -0.01249 D11 -3.13615 0.00000 -0.00001 0.00009 0.00008 -3.13607 D12 -3.03444 -0.00000 -0.00002 -0.00002 -0.00003 -3.03447 D13 0.12513 0.00000 -0.00003 0.00004 0.00001 0.12514 D14 -1.34063 -0.00000 0.00001 -0.00015 -0.00015 -1.34078 D15 2.80573 -0.00000 0.00000 -0.00013 -0.00013 2.80560 D16 0.76777 -0.00000 0.00000 -0.00013 -0.00012 0.76765 D17 1.66854 -0.00000 0.00003 -0.00009 -0.00007 1.66847 D18 -0.46829 0.00000 0.00002 -0.00007 -0.00005 -0.46834 D19 -2.50625 0.00000 0.00002 -0.00007 -0.00004 -2.50629 D20 -0.00525 0.00001 -0.00002 0.00019 0.00017 -0.00509 D21 3.12647 0.00000 0.00000 0.00001 0.00001 3.12648 D22 -0.00185 -0.00001 0.00002 -0.00017 -0.00015 -0.00200 D23 -3.13336 0.00000 -0.00000 0.00001 0.00001 -3.13335 D24 0.00850 0.00000 -0.00001 0.00007 0.00006 0.00856 D25 3.13111 0.00000 0.00000 0.00002 0.00002 3.13113 D26 -0.00524 0.00000 0.00000 0.00003 0.00003 -0.00520 D27 3.14132 0.00000 0.00001 0.00003 0.00004 3.14136 D28 0.00901 -0.00000 0.00000 -0.00001 -0.00001 0.00900 D29 -3.13963 -0.00000 -0.00000 -0.00002 -0.00002 -3.13965 D30 1.22786 0.00000 -0.00001 -0.00003 -0.00004 1.22782 D31 -2.94373 0.00000 -0.00001 -0.00003 -0.00005 -2.94378 D32 -0.82458 0.00000 -0.00001 -0.00004 -0.00005 -0.82463 D33 -2.95147 -0.00000 -0.00001 -0.00005 -0.00006 -2.95153 D34 -0.83987 -0.00000 -0.00001 -0.00006 -0.00007 -0.83994 D35 1.27928 -0.00000 -0.00001 -0.00007 -0.00007 1.27921 D36 -0.87076 0.00000 -0.00001 -0.00003 -0.00004 -0.87081 D37 1.24083 -0.00000 -0.00001 -0.00004 -0.00005 1.24078 D38 -2.92320 0.00000 -0.00001 -0.00005 -0.00005 -2.92325 D39 -0.99646 0.00000 -0.00001 0.00001 -0.00000 -0.99647 D40 1.14298 -0.00000 -0.00001 -0.00000 -0.00001 1.14297 D41 -3.08220 0.00000 -0.00001 0.00000 -0.00000 -3.08220 D42 -3.10164 -0.00000 -0.00001 -0.00000 -0.00001 -3.10165 D43 -0.96219 -0.00000 -0.00001 -0.00001 -0.00002 -0.96221 D44 1.09581 -0.00000 -0.00001 -0.00001 -0.00001 1.09580 D45 1.06147 0.00000 -0.00001 0.00001 -0.00000 1.06147 D46 -3.08227 0.00000 -0.00001 -0.00000 -0.00001 -3.08228 D47 -1.02427 0.00000 -0.00001 0.00001 -0.00000 -1.02427 D48 0.02308 -0.00000 0.00001 -0.00006 -0.00005 0.02303 D49 -3.09480 -0.00000 -0.00000 -0.00003 -0.00003 -3.09483 D50 2.10658 -0.00000 0.00001 -0.00005 -0.00004 2.10654 D51 -1.01129 0.00000 -0.00000 -0.00002 -0.00002 -1.01131 D52 -2.07221 0.00000 0.00001 -0.00005 -0.00004 -2.07224 D53 1.09310 0.00000 -0.00000 -0.00002 -0.00002 1.09308 D54 1.02181 0.00000 -0.00001 0.00007 0.00005 1.02186 D55 3.11812 0.00000 -0.00001 0.00006 0.00005 3.11818 D56 -1.07113 0.00000 -0.00001 0.00007 0.00005 -1.07108 D57 -1.11843 0.00000 -0.00002 0.00007 0.00005 -1.11838 D58 0.97789 0.00000 -0.00002 0.00006 0.00004 0.97793 D59 3.07182 0.00000 -0.00002 0.00007 0.00005 3.07186 D60 3.09257 0.00000 -0.00001 0.00006 0.00005 3.09262 D61 -1.09430 -0.00000 -0.00001 0.00006 0.00005 -1.09426 D62 0.99963 0.00000 -0.00002 0.00006 0.00005 0.99968 D63 2.28031 0.00000 0.00004 0.00004 0.00008 2.28040 D64 -0.86668 0.00000 0.00003 0.00004 0.00007 -0.86660 D65 -1.85336 -0.00000 0.00004 0.00003 0.00007 -1.85329 D66 1.28283 -0.00000 0.00004 0.00003 0.00007 1.28290 D67 0.22823 -0.00000 0.00004 0.00004 0.00008 0.22831 D68 -2.91876 -0.00000 0.00003 0.00004 0.00007 -2.91869 D69 -0.00864 -0.00000 -0.00001 -0.00002 -0.00002 -0.00866 D70 3.14054 -0.00000 -0.00000 -0.00000 -0.00001 3.14053 D71 3.11613 -0.00000 -0.00001 -0.00001 -0.00001 3.11612 D72 -0.01788 -0.00000 -0.00000 0.00001 0.00000 -0.01787 D73 3.00592 -0.00000 -0.00006 -0.00008 -0.00014 3.00578 D74 -0.13572 -0.00000 -0.00006 -0.00008 -0.00014 -0.13587 D75 -0.14364 -0.00000 -0.00006 -0.00009 -0.00015 -0.14380 D76 2.99790 -0.00000 -0.00007 -0.00010 -0.00016 2.99774 D77 3.13751 0.00000 -0.00000 -0.00000 -0.00001 3.13750 D78 -0.01536 -0.00000 -0.00001 -0.00001 -0.00002 -0.01538 D79 -0.00404 0.00000 -0.00000 0.00000 -0.00000 -0.00404 D80 3.12628 -0.00000 -0.00001 -0.00000 -0.00001 3.12627 D81 -3.13886 -0.00000 0.00000 0.00000 0.00001 -3.13885 D82 -0.00339 -0.00000 0.00000 0.00000 0.00001 -0.00339 D83 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D84 3.13816 -0.00000 0.00000 -0.00000 -0.00000 3.13815 D85 0.00272 -0.00000 0.00000 -0.00000 -0.00000 0.00272 D86 3.13902 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.12774 0.00000 0.00001 0.00000 0.00001 -3.12773 D88 0.00855 0.00000 0.00000 0.00000 0.00001 0.00856 D89 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13970 D90 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D92 -3.13632 0.00000 0.00000 0.00000 0.00000 -3.13632 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00253 D95 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D96 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D97 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D98 -3.13548 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13958 -0.00000 -0.00000 -0.00000 -0.00000 3.13958 D100 0.00415 -0.00000 -0.00000 -0.00000 -0.00000 0.00415 D101 -3.12492 0.00000 -0.00001 0.00003 0.00002 -3.12490 D102 0.01458 0.00000 -0.00001 0.00002 0.00001 0.01458 D103 -0.00581 -0.00000 0.00000 -0.00001 -0.00000 -0.00581 D104 3.13368 -0.00000 0.00000 -0.00001 -0.00001 3.13367 D105 0.00870 -0.00000 0.00000 -0.00003 -0.00002 0.00868 D106 3.12442 -0.00000 0.00001 -0.00002 -0.00001 3.12441 D107 -3.11000 0.00000 -0.00001 0.00000 -0.00001 -3.11000 D108 0.00571 0.00000 -0.00000 0.00001 0.00001 0.00573 D109 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D110 0.00123 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D111 0.00252 0.00000 -0.00000 0.00001 0.00001 0.00252 D112 -3.13825 0.00000 -0.00000 0.00000 0.00000 -3.13825 D113 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D114 0.00027 -0.00000 -0.00000 0.00000 0.00000 0.00027 D115 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D116 3.14104 0.00000 -0.00000 0.00000 0.00000 3.14104 D117 -0.00397 0.00000 -0.00000 0.00001 0.00001 -0.00396 D118 3.13258 -0.00000 0.00000 0.00000 0.00000 3.13258 D119 -3.14115 0.00000 -0.00000 0.00001 0.00001 -3.14115 D120 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00460 D121 3.11522 -0.00000 0.00001 -0.00001 0.00000 3.11523 D122 -0.00080 -0.00000 0.00000 -0.00002 -0.00001 -0.00081 D123 -0.02143 -0.00000 0.00001 -0.00000 0.00001 -0.02143 D124 -3.13745 -0.00000 0.00000 -0.00001 -0.00001 -3.13746 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-4.346677D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891082 8.116026 6.735009 2 9 0 -1.791852 10.949593 2.997493 3 9 0 2.396551 9.334542 -0.054001 4 8 0 1.184715 8.322992 4.473240 5 7 0 1.085298 11.292244 4.953868 6 7 0 2.378239 11.061342 5.302308 7 7 0 2.196551 12.988780 4.104286 8 7 0 -0.464615 7.305180 6.527879 9 7 0 3.548972 3.959974 12.091079 10 6 0 2.992051 12.110159 4.769771 11 6 0 1.002997 12.432867 4.238081 12 6 0 0.042701 10.326481 5.221877 13 6 0 0.056805 9.134149 4.229059 14 6 0 -1.257950 8.307168 4.409528 15 6 0 -1.271940 7.084685 3.492929 16 6 0 -1.414184 7.883975 5.840471 17 6 0 -2.157672 7.386030 8.099174 18 6 0 -0.862704 7.018663 7.816708 19 6 0 2.796303 4.481704 11.363987 20 6 0 0.072682 6.369834 8.736556 21 6 0 -0.237704 6.208919 10.096704 22 6 0 0.648310 5.590518 10.960650 23 6 0 1.879782 5.116776 10.478944 24 6 0 2.202944 5.274486 9.122484 25 6 0 1.307002 5.893800 8.267243 26 6 0 0.175077 9.634648 2.799292 27 6 0 1.247603 9.245719 1.995209 28 6 0 1.349843 9.728140 0.699230 29 6 0 0.419677 10.598010 0.150891 30 6 0 -0.650842 10.998309 0.943618 31 6 0 -0.750643 10.514568 2.237708 32 1 0 4.059571 12.246561 4.876910 33 1 0 0.063326 12.812921 3.860083 34 1 0 1.017395 7.871943 5.320596 35 1 0 -2.098628 8.958581 4.151236 36 1 0 -2.714958 7.256122 9.015660 37 1 0 -1.179098 6.580482 10.488844 38 1 0 0.398892 5.473896 12.009788 39 1 0 3.153359 4.908649 8.748730 40 1 0 1.554988 6.010253 7.217895 41 1 0 1.996376 8.569998 2.388506 42 1 0 0.534532 10.953667 -0.866354 43 1 0 -1.404741 11.683069 0.572576 44 1 0 -0.911879 10.854726 5.179743 45 1 0 0.182006 9.948403 6.237370 46 1 0 -0.411285 6.444488 3.700674 47 1 0 -2.182521 6.500394 3.642586 48 1 0 -1.229611 7.388575 2.443840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817306 0.000000 3 F 8.691059 5.427959 0.000000 4 O 4.665893 4.235188 4.794548 0.000000 5 N 5.391885 3.496114 5.534505 3.009543 0.000000 6 N 6.204294 4.765954 5.627808 3.100067 1.358831 7 N 7.519870 4.614177 5.539387 4.788478 2.198842 8 N 2.566732 5.244705 7.458266 2.824495 4.558116 9 N 9.350644 12.651975 13.331055 9.091595 10.524811 10 C 7.377432 5.231979 5.597093 4.206783 2.082926 11 C 6.327212 3.398579 5.473900 4.120606 1.349127 12 C 3.972753 2.949871 5.861693 2.424587 1.446214 13 C 4.000800 2.868820 4.884585 1.410596 2.498103 14 C 2.848072 3.043239 5.859519 2.443547 3.833771 15 C 3.767807 3.931066 5.576772 2.920542 5.039292 16 C 1.742204 4.197996 7.167332 2.969231 4.318538 17 C 1.712230 6.233776 9.540017 5.019646 5.972296 18 C 2.547272 6.288113 8.828029 4.131825 5.500369 19 C 8.184258 11.527489 12.412909 8.052025 9.507924 20 C 3.979858 7.575455 9.563669 4.819472 6.290011 21 C 4.688119 8.676875 10.942835 6.173810 7.351142 22 C 6.063128 9.903835 11.764208 7.059790 8.293495 23 C 6.765626 10.172255 11.357796 6.843348 8.324306 24 C 6.302656 9.256389 10.036404 5.652048 7.405396 25 C 4.990985 7.933108 9.070222 4.506705 6.338044 26 C 5.215114 2.374274 3.628538 2.354127 2.866763 27 C 6.393014 3.625749 2.351006 2.644999 3.601150 28 C 7.550826 4.079732 1.348286 4.030491 4.540744 29 C 7.776373 3.621825 2.355072 4.944056 4.898327 30 C 6.845907 2.350038 3.612475 4.794249 4.379805 31 C 5.528128 1.360382 4.068073 3.680519 3.369419 32 H 8.296109 6.281201 5.963169 4.880794 3.124571 33 H 6.249364 2.767262 5.732636 4.668291 2.133835 34 H 4.163692 4.770808 5.738254 0.974399 3.440576 35 H 2.830860 2.321500 6.167009 3.359763 4.028349 36 H 2.443731 7.121248 10.616313 6.081056 6.872436 37 H 4.402279 8.693960 11.468291 6.694135 7.613419 38 H 6.754855 10.770519 12.823035 8.095333 9.171168 39 H 7.132853 9.696641 9.881769 5.814904 7.708965 40 H 4.943176 7.308229 8.039875 3.608184 5.765922 41 H 6.556327 4.514866 2.590465 2.250760 3.849905 42 H 8.807256 4.510144 2.597806 5.987859 5.856020 43 H 7.273829 2.562824 4.511984 5.762862 5.054578 44 H 3.719755 2.354903 6.375637 3.362222 2.056978 45 H 3.612357 3.923685 6.697939 2.599912 2.066209 46 H 4.260354 4.764074 5.507626 2.583186 5.225992 47 H 3.560253 4.512664 6.531849 3.917923 5.946422 48 H 4.658734 3.647396 4.814046 3.289463 5.186297 6 7 8 9 10 6 N 0.000000 7 N 2.276683 0.000000 8 N 4.867504 6.727474 0.000000 9 N 9.893808 12.130014 7.632069 0.000000 10 C 1.326792 1.359289 6.174731 10.969832 0.000000 11 C 2.214712 1.323447 5.804328 11.829686 2.084027 12 C 2.449740 3.602209 3.330356 10.000614 3.476286 13 C 3.202341 4.410471 2.983552 10.038858 4.214815 14 C 4.648054 5.826169 2.474019 10.050414 5.714457 15 C 5.693106 6.874774 3.148224 10.340851 6.713220 16 C 4.976721 6.489282 1.307369 8.893863 6.198543 17 C 6.473397 8.143046 2.311265 7.761375 7.740928 18 C 5.759268 7.667034 1.379002 6.862121 7.075753 19 C 8.956024 11.199702 6.480243 1.169348 10.085402 20 C 6.254590 8.353394 2.458011 5.398596 7.563691 21 C 7.305847 9.370229 3.740293 4.834687 8.580919 22 C 8.058499 10.204953 4.881406 3.514311 9.291169 23 C 7.898347 10.134350 5.088834 2.592945 9.096109 24 C 6.936293 9.202862 4.239288 3.514583 8.142187 25 C 6.053254 8.274071 2.855873 4.836097 7.329040 26 C 3.626909 4.127901 4.442746 11.398351 4.236305 27 C 3.938494 4.399911 5.219433 11.625919 4.352736 28 C 4.901362 4.789895 6.567811 12.956933 4.994013 29 C 5.530618 4.949989 7.231229 14.015138 5.498886 30 C 5.308247 4.696748 6.697600 13.836274 5.398733 31 C 4.413687 4.276890 5.365403 12.591199 4.792182 32 H 2.100616 2.149112 6.900087 10.998748 1.081520 33 H 3.241429 2.154346 6.142562 12.580687 3.146241 34 H 3.467635 5.389976 1.993767 8.218991 4.707987 35 H 5.078278 5.890099 3.324480 10.950916 6.019140 36 H 7.362699 9.005991 3.354922 7.717488 8.611573 37 H 7.722235 9.655251 4.089611 5.638161 8.982405 38 H 8.951405 11.054502 5.843849 3.495936 10.157869 39 H 7.094665 9.368824 4.874965 3.496825 8.229209 40 H 5.464496 7.668507 2.496348 5.650446 6.728098 41 H 3.852642 4.744429 4.979021 10.853699 4.381156 42 H 6.439196 5.622389 8.305687 15.029759 6.256419 43 H 6.088336 5.210293 7.450864 14.726214 6.093490 44 H 3.298877 3.920858 3.823191 10.733283 4.121269 45 H 2.633707 4.225201 2.736630 9.025721 3.837106 46 H 5.626901 7.056307 2.955795 9.604964 6.695184 47 H 6.660139 7.841466 3.453085 10.520493 7.714674 48 H 5.888687 6.771850 4.155906 11.298645 6.747276 11 12 13 14 15 11 C 0.000000 12 C 2.515329 0.000000 13 C 3.431748 1.551625 0.000000 14 C 4.707724 2.535593 1.563665 0.000000 15 C 5.859491 3.902151 2.551030 1.528009 0.000000 16 C 5.394704 2.910500 2.514636 1.500366 2.483959 17 C 7.097072 4.665484 4.789324 3.907875 4.700301 18 C 6.752852 4.300531 4.265209 3.664061 4.343605 19 C 10.826610 8.914554 8.947475 8.912668 9.234700 20 C 7.606716 5.292346 5.287648 4.924126 5.460279 21 C 8.637148 6.387245 6.563000 6.147156 6.741399 22 C 9.598774 7.465228 7.630303 7.343787 7.854092 23 C 9.656205 7.625789 7.650072 7.540675 7.912675 24 C 8.748695 6.738252 6.591549 6.586873 6.858829 25 C 7.686739 5.524616 5.326330 5.223533 5.555469 26 C 3.253551 2.522910 1.519448 2.531527 3.012856 27 C 3.904897 3.609879 2.533878 3.603833 3.641611 28 C 4.467585 4.745625 3.805846 4.752479 4.654712 29 C 4.517974 5.092223 4.348105 5.118435 5.135585 30 C 3.955582 4.385869 3.843173 4.429825 4.711814 31 C 3.279728 3.093547 2.554018 3.137958 3.689366 32 H 3.128172 4.465529 5.111649 6.634252 7.548866 33 H 1.081806 2.835011 3.697235 4.727523 5.893252 34 H 4.687651 2.642827 1.925449 2.489310 3.033348 35 H 4.658142 2.757302 2.163972 1.094438 2.151340 36 H 7.965371 5.605763 5.841336 4.944089 5.710714 37 H 8.836514 6.577709 6.872669 6.320265 7.014676 38 H 10.449480 8.351658 8.605476 8.278678 8.827412 39 H 9.032379 7.174106 6.918882 7.059621 7.207070 40 H 7.101686 4.990082 4.575633 4.590791 4.798052 41 H 4.396531 3.863944 2.732734 3.839824 3.756035 42 H 5.335050 6.140180 5.431584 6.168621 6.102107 43 H 4.449194 5.054841 4.690733 5.112774 5.448966 44 H 2.654054 1.091807 2.191468 2.683850 4.145865 45 H 3.292983 1.092509 2.170714 2.847479 4.224547 46 H 6.176542 4.194047 2.780751 2.165384 1.092583 47 H 6.759909 4.699438 3.506451 2.169668 1.092223 48 H 5.800751 4.238816 2.808719 2.169918 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429499 0.000000 18 C 2.226749 1.375386 0.000000 19 C 7.733879 6.605754 5.692775 0.000000 20 C 3.590363 2.532467 1.463573 4.229249 0.000000 21 C 4.722864 3.010314 2.498938 3.714092 1.404363 22 C 5.977463 4.391519 3.769235 2.450720 2.425958 23 C 6.326376 5.207096 4.269181 1.423597 2.805652 24 C 5.537568 4.951843 3.761037 2.450493 2.426261 25 C 4.153899 3.776104 2.485141 3.715085 1.403713 26 C 3.852191 6.211824 5.752811 10.333328 6.776474 27 C 4.870883 7.232755 6.580504 10.623951 7.422730 28 C 6.121531 8.517471 7.930644 11.973069 8.803861 29 C 6.565086 8.951802 8.556926 12.991962 9.576613 30 C 5.853284 8.156046 7.944925 12.764523 9.092643 31 C 4.510012 6.791485 6.584766 11.500663 7.751884 32 H 7.065593 8.524193 7.759003 10.196618 8.082579 33 H 5.513572 7.235598 7.077135 11.540664 8.080436 34 H 2.486562 4.247077 3.239357 7.154077 3.849363 35 H 2.115835 4.250014 4.327410 9.799315 5.695732 36 H 3.488272 1.080458 2.219170 6.601973 2.938425 37 H 4.833398 2.705002 2.726246 4.579799 2.163756 38 H 6.867037 5.048284 4.643258 2.673777 3.409276 39 H 6.178429 5.896303 4.631370 2.673825 3.409660 40 H 3.771487 4.056262 2.687136 4.589925 2.152408 41 H 4.900878 7.160281 6.328219 9.895115 6.988495 42 H 7.629024 10.017819 9.634941 14.020812 10.650855 43 H 6.494915 8.699490 8.632956 13.636825 9.852097 44 H 3.084515 4.701801 4.655253 9.623456 5.808144 45 H 2.639549 3.937787 3.488424 7.937352 4.366239 46 H 2.767066 4.825264 4.180334 8.536247 5.059635 47 H 2.708382 4.543803 4.408380 9.406585 5.572389 48 H 3.437527 5.730979 5.398071 10.209159 6.506311 21 22 23 24 25 21 C 0.000000 22 C 1.383417 0.000000 23 C 2.413013 1.404634 0.000000 24 C 2.789092 2.428089 1.403314 0.000000 25 C 2.415025 2.789318 2.413185 1.384810 0.000000 26 C 8.072066 9.120675 9.071618 7.943929 6.721138 27 C 8.778527 9.700453 9.456299 8.214707 7.111773 28 C 10.159613 11.086424 10.825355 9.566296 8.484033 29 C 10.891073 11.915458 11.783230 10.583450 9.422957 30 C 10.338662 11.457440 11.485596 10.382682 9.139182 31 C 8.975831 10.114003 10.196728 9.142334 7.870241 32 H 9.064544 9.641136 9.325669 8.371486 7.708993 33 H 9.088394 10.145115 10.312104 9.439217 8.297230 34 H 5.210771 6.095189 5.911278 4.754646 3.560850 35 H 6.809719 8.078220 8.403993 7.535873 6.158954 36 H 2.898634 4.227150 5.275381 5.303212 4.311869 37 H 1.085382 2.131208 3.391059 3.874374 3.404076 38 H 2.146020 1.084666 2.159642 3.410409 3.873967 39 H 3.873893 3.410690 2.158461 1.084812 2.147414 40 H 3.397169 3.873817 3.396797 2.142115 1.084523 41 H 8.365532 9.174761 8.797358 7.499968 6.495908 42 H 11.970699 12.986698 12.829450 11.610925 10.470032 43 H 11.047050 12.216639 12.330467 11.277688 10.003854 44 H 6.798128 7.972764 8.294515 7.509088 6.250351 45 H 5.390210 6.443445 6.649663 5.852655 4.671810 46 H 6.402720 7.386424 7.277139 6.131812 4.910124 47 H 6.747067 7.899084 8.071709 7.124916 5.825133 48 H 7.806523 8.904811 8.910235 7.801031 6.525396 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408126 1.386630 0.000000 29 C 2.828767 2.432213 1.386563 0.000000 30 C 2.446474 2.789536 2.382393 1.390923 0.000000 31 C 1.395203 2.379448 2.719820 2.394038 1.385148 32 H 5.121317 5.021596 5.580151 6.188845 6.262341 33 H 3.352489 4.195855 4.600216 4.334850 3.508364 34 H 3.189609 3.605337 4.991293 5.874909 5.631618 35 H 2.730303 3.991011 4.939688 5.003234 4.067602 36 H 7.256233 8.303441 9.581048 9.978892 9.133586 37 H 8.383969 9.226820 10.589610 11.205797 10.531267 38 H 10.109163 10.734931 12.121535 12.918607 12.412944 39 H 8.160947 8.249372 9.553775 10.666053 10.605455 40 H 5.879154 6.151356 7.507180 8.501705 8.313419 41 H 2.149269 1.082563 2.147778 3.406719 3.871971 42 H 3.912286 3.407946 2.148884 1.083730 2.164049 43 H 3.413226 3.872917 3.380166 2.164179 1.083943 44 H 2.887319 4.170555 5.143887 5.208483 4.246588 45 H 3.452372 4.430034 5.664217 6.125660 5.460746 46 H 3.366516 3.675244 4.784622 5.526590 5.328792 47 H 4.011603 4.692165 5.617764 5.979450 5.464586 48 H 2.672889 3.128393 3.894972 4.275305 3.951685 31 32 33 34 35 31 C 0.000000 32 H 5.753551 0.000000 33 H 2.928664 4.162292 0.000000 34 H 4.428727 5.346866 5.239906 0.000000 35 H 2.810649 7.018607 4.428855 3.501113 0.000000 36 H 7.772814 9.376992 8.073218 5.288024 5.190457 37 H 9.151058 9.541588 9.182995 5.762226 6.831264 38 H 11.055467 10.495118 10.972310 7.132914 8.951954 39 H 9.437212 8.346087 9.794115 5.009546 8.069837 40 H 7.099792 7.116508 7.731510 2.711943 5.607669 41 H 3.369006 4.895512 4.889234 3.169043 4.475184 42 H 3.388168 6.861673 5.100791 6.928819 6.007505 43 H 2.136798 6.978791 3.773524 6.552490 4.550947 44 H 2.966020 5.171483 2.554810 3.555128 2.462025 45 H 4.145802 4.708279 3.724384 2.418685 3.245458 46 H 4.338315 7.418635 6.388083 2.588996 3.061175 47 H 4.487488 8.573547 6.703665 3.864754 2.511662 48 H 3.169185 7.582566 5.753343 3.682174 2.476956 36 37 38 39 40 36 H 0.000000 37 H 2.232853 0.000000 38 H 4.673029 2.455169 0.000000 39 H 6.326060 4.959154 4.305936 0.000000 40 H 4.797561 4.301104 4.958474 2.472201 0.000000 41 H 8.236632 8.925093 10.232637 7.429437 5.483622 42 H 11.040164 12.288279 13.994331 11.655485 9.530674 43 H 9.622899 11.154357 13.138369 11.555022 9.225026 44 H 5.560153 6.821080 8.793234 8.038636 5.805895 45 H 4.833185 5.592006 7.306782 6.366710 4.284336 46 H 5.849336 6.832809 8.404749 6.367759 4.052855 47 H 5.452021 6.919864 8.816317 7.554996 5.195387 48 H 6.738889 8.085646 9.890671 8.069207 5.696084 41 42 43 44 45 41 H 0.000000 42 H 4.291035 0.000000 43 H 4.955443 2.522564 0.000000 44 H 4.633458 6.217490 4.706915 0.000000 45 H 4.472772 7.183156 6.133247 1.771040 0.000000 46 H 3.469353 6.487296 6.181802 4.678508 4.366262 47 H 4.828992 6.895256 6.073716 4.789320 4.920636 48 H 3.435959 5.174887 4.687747 4.427225 4.789181 46 47 48 46 H 0.000000 47 H 1.773069 0.000000 48 H 1.772171 1.770282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417090 0.0696942 0.0646263 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8530530168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000130 -0.000002 -0.000011 Rot= 1.000000 -0.000000 0.000001 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3495 3320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1840. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2430 1663. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976724 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001028 -0.000001433 0.000001023 2 9 0.000002680 0.000000649 -0.000000895 3 9 0.000000969 -0.000001714 -0.000003728 4 8 -0.000002174 -0.000000768 -0.000000709 5 7 -0.000005958 0.000005317 -0.000003232 6 7 0.000006654 -0.000001824 -0.000004450 7 7 0.000002404 -0.000002429 -0.000002985 8 7 -0.000002458 -0.000000105 -0.000001378 9 7 0.000001798 0.000001097 -0.000002949 10 6 -0.000001692 0.000002184 0.000003293 11 6 -0.000001123 -0.000007169 0.000000901 12 6 -0.000000309 -0.000010334 -0.000002562 13 6 0.000004110 0.000009740 0.000003832 14 6 -0.000004801 -0.000002059 0.000002319 15 6 -0.000000206 0.000002629 0.000002498 16 6 0.000003748 0.000001905 0.000001157 17 6 0.000000202 0.000002395 0.000000925 18 6 0.000001956 -0.000000519 0.000001412 19 6 0.000004757 -0.000005212 -0.000001086 20 6 0.000001549 -0.000000905 0.000000677 21 6 0.000002217 0.000000257 -0.000000523 22 6 0.000003697 -0.000000814 -0.000001503 23 6 0.000000890 0.000001049 -0.000000567 24 6 0.000000442 0.000000346 -0.000001652 25 6 0.000001906 -0.000001900 -0.000000984 26 6 -0.000001561 -0.000001364 0.000001149 27 6 0.000000519 0.000000183 0.000001284 28 6 -0.000009902 0.000003728 0.000003658 29 6 0.000001007 -0.000000039 -0.000003066 30 6 -0.000001263 -0.000001092 0.000002648 31 6 -0.000006906 0.000003186 0.000003390 32 1 0.000000716 -0.000000166 -0.000001752 33 1 0.000000678 0.000003120 0.000001132 34 1 -0.000000041 0.000000415 -0.000001503 35 1 -0.000001084 0.000000150 0.000001605 36 1 0.000003052 -0.000000554 0.000002235 37 1 0.000002366 0.000000388 0.000000612 38 1 0.000003374 -0.000000731 0.000000084 39 1 0.000001645 -0.000001098 -0.000001682 40 1 0.000000100 -0.000000086 -0.000001153 41 1 -0.000001946 0.000000112 -0.000001516 42 1 -0.000003886 0.000000657 0.000000714 43 1 -0.000002776 0.000000835 0.000001385 44 1 -0.000001192 0.000001594 -0.000000355 45 1 0.000001462 0.000000324 0.000000769 46 1 -0.000001541 -0.000000002 0.000000098 47 1 -0.000001713 0.000000294 0.000001134 48 1 -0.000001338 -0.000000238 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010334 RMS 0.000002676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010315 RMS 0.000001314 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 DE= -4.54D-09 DEPred=-4.35D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.92D-04 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00284 0.00357 0.00456 0.00782 Eigenvalues --- 0.00934 0.01031 0.01250 0.01413 0.01614 Eigenvalues --- 0.01721 0.01814 0.01886 0.02046 0.02049 Eigenvalues --- 0.02122 0.02131 0.02141 0.02174 0.02177 Eigenvalues --- 0.02198 0.02208 0.02209 0.02216 0.02231 Eigenvalues --- 0.02239 0.02250 0.02255 0.02261 0.02315 Eigenvalues --- 0.02388 0.02461 0.02592 0.03365 0.03843 Eigenvalues --- 0.04537 0.04721 0.05061 0.05452 0.05597 Eigenvalues --- 0.05626 0.05895 0.06387 0.06825 0.07030 Eigenvalues --- 0.07282 0.08186 0.08762 0.09546 0.12549 Eigenvalues --- 0.15265 0.15651 0.15912 0.15972 0.15989 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16008 Eigenvalues --- 0.16013 0.16034 0.16091 0.16428 0.17002 Eigenvalues --- 0.19334 0.19420 0.20806 0.21980 0.22104 Eigenvalues --- 0.22911 0.23003 0.23403 0.23624 0.23824 Eigenvalues --- 0.24042 0.24377 0.24607 0.24985 0.25004 Eigenvalues --- 0.25028 0.25067 0.25228 0.25913 0.26699 Eigenvalues --- 0.29097 0.29408 0.29761 0.30069 0.31717 Eigenvalues --- 0.32556 0.33663 0.34101 0.34463 0.34531 Eigenvalues --- 0.34596 0.34718 0.34814 0.35272 0.35396 Eigenvalues --- 0.35418 0.35456 0.35488 0.35525 0.35592 Eigenvalues --- 0.35797 0.35892 0.35980 0.36472 0.36945 Eigenvalues --- 0.38823 0.40416 0.41437 0.42210 0.42291 Eigenvalues --- 0.42941 0.43727 0.45185 0.45460 0.46159 Eigenvalues --- 0.46337 0.46718 0.46904 0.47148 0.47638 Eigenvalues --- 0.47977 0.48757 0.49167 0.50569 0.51429 Eigenvalues --- 0.52132 0.53352 0.53696 0.55185 0.59116 Eigenvalues --- 0.62498 0.66849 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.63899658D-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. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65118558D-03 Quartic linear search produced a step of 0.04820. Iteration 1 RMS(Cart)= 0.00011172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00000 0.00000 0.00001 0.00001 3.29229 R2 3.23565 0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57075 -0.00000 -0.00000 -0.00001 -0.00001 2.57074 R4 2.54789 0.00001 0.00000 0.00001 0.00001 2.54791 R5 2.66564 -0.00000 -0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 -0.00000 -0.00000 -0.00000 -0.00000 1.84135 R7 2.56782 0.00001 0.00000 0.00001 0.00001 2.56783 R8 2.54948 -0.00000 -0.00000 -0.00001 -0.00001 2.54947 R9 2.73295 0.00000 0.00000 0.00001 0.00001 2.73296 R10 2.50727 -0.00000 -0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 -0.00000 -0.00000 -0.00000 -0.00000 2.56868 R12 2.50095 0.00000 0.00000 0.00000 0.00000 2.50096 R13 2.47057 -0.00000 -0.00000 -0.00000 -0.00000 2.47057 R14 2.60594 -0.00000 -0.00000 -0.00000 -0.00000 2.60594 R15 2.20975 -0.00000 -0.00000 -0.00000 -0.00000 2.20975 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04432 0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93215 -0.00001 -0.00000 -0.00003 -0.00003 2.93211 R19 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R20 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R21 2.95490 0.00000 0.00000 0.00002 0.00002 2.95492 R22 2.87134 -0.00000 -0.00000 -0.00001 -0.00001 2.87133 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00001 2.88751 R24 2.83528 -0.00000 -0.00000 -0.00000 -0.00000 2.83528 R25 2.06819 0.00000 0.00000 -0.00000 -0.00000 2.06819 R26 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 -0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 0.00000 -0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 0.00000 0.00000 0.00000 0.00000 2.69021 R33 2.65386 -0.00000 -0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 0.00000 -0.00000 0.00000 0.00000 2.65263 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R37 2.65437 -0.00000 -0.00000 -0.00000 -0.00000 2.65437 R38 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R39 2.65188 -0.00000 -0.00000 0.00000 0.00000 2.65188 R40 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 -0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63655 0.00000 0.00000 0.00000 0.00000 2.63656 R45 2.62035 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04575 R47 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62022 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62847 R49 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 -0.00000 0.00000 0.00000 0.00000 2.61755 R51 2.04835 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55998 -0.00000 -0.00000 -0.00000 -0.00000 1.55998 A2 1.85399 -0.00000 0.00000 -0.00001 -0.00001 1.85398 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12347 -0.00000 -0.00000 -0.00001 -0.00001 2.12346 A5 2.23817 0.00000 0.00000 0.00001 0.00001 2.23818 A6 1.77516 0.00000 -0.00000 -0.00000 -0.00000 1.77516 A7 1.77908 0.00000 -0.00000 -0.00000 -0.00000 1.77908 A8 1.95382 0.00000 0.00000 0.00000 0.00000 1.95382 A9 2.02275 -0.00000 0.00000 0.00000 0.00000 2.02275 A10 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11365 A11 2.14675 -0.00000 -0.00000 -0.00001 -0.00001 2.14674 A12 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A13 2.13577 0.00000 0.00000 0.00001 0.00002 2.13578 A14 2.21488 -0.00000 -0.00000 -0.00002 -0.00002 2.21486 A15 1.96928 -0.00000 0.00000 -0.00001 -0.00001 1.96927 A16 1.87555 0.00000 -0.00000 -0.00001 -0.00001 1.87554 A17 1.88749 0.00000 -0.00000 -0.00000 -0.00000 1.88749 A18 1.93376 0.00000 -0.00000 -0.00000 -0.00001 1.93376 A19 1.90462 0.00000 0.00000 0.00002 0.00002 1.90465 A20 1.89103 -0.00000 0.00000 0.00001 0.00001 1.89104 A21 1.91601 0.00000 0.00000 0.00001 0.00001 1.91602 A22 1.92646 -0.00000 -0.00000 -0.00001 -0.00001 1.92645 A23 1.86509 -0.00000 0.00000 -0.00001 -0.00001 1.86509 A24 1.90172 0.00000 0.00000 0.00001 0.00001 1.90173 A25 1.92802 -0.00000 -0.00000 -0.00001 -0.00001 1.92801 A26 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A27 1.94077 -0.00000 -0.00000 -0.00001 -0.00001 1.94076 A28 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A29 1.87951 0.00000 -0.00000 0.00001 0.00001 1.87952 A30 1.92356 -0.00000 -0.00000 -0.00001 -0.00001 1.92355 A31 1.90455 0.00000 0.00000 0.00001 0.00001 1.90455 A32 1.88913 0.00000 0.00000 0.00000 0.00000 1.88913 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A35 1.93153 0.00000 0.00000 0.00001 0.00001 1.93154 A36 1.89358 -0.00000 -0.00000 -0.00000 -0.00000 1.89358 A37 1.89115 -0.00000 -0.00000 -0.00000 -0.00000 1.89114 A38 1.88865 -0.00000 -0.00000 -0.00000 -0.00000 1.88865 A39 1.98746 0.00000 -0.00000 -0.00000 -0.00000 1.98746 A40 2.14171 0.00000 -0.00000 -0.00000 -0.00001 2.14170 A41 2.15401 -0.00000 0.00000 0.00001 0.00001 2.15401 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10150 0.00000 0.00000 0.00001 0.00001 2.10151 A44 2.24942 -0.00000 -0.00000 -0.00002 -0.00002 2.24940 A45 1.99133 -0.00000 -0.00000 -0.00000 -0.00000 1.99133 A46 2.08864 -0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20319 0.00000 -0.00000 -0.00000 -0.00000 2.20319 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A50 2.07065 0.00000 0.00000 0.00000 0.00000 2.07066 A51 2.11123 -0.00000 -0.00000 -0.00000 -0.00000 2.11123 A52 2.09715 -0.00000 -0.00000 -0.00001 -0.00001 2.09715 A53 2.07475 0.00000 0.00000 0.00001 0.00001 2.07476 A54 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A55 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A56 2.09099 -0.00000 -0.00000 -0.00000 -0.00000 2.09099 A57 2.09635 0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09765 -0.00000 0.00000 -0.00000 -0.00000 2.09765 A59 2.08919 -0.00000 -0.00000 0.00000 0.00000 2.08919 A60 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A61 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A62 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A63 2.11074 -0.00000 -0.00000 -0.00000 -0.00000 2.11073 A64 2.08076 -0.00000 -0.00000 -0.00001 -0.00001 2.08075 A65 2.09167 0.00000 0.00000 0.00001 0.00001 2.09168 A66 2.10612 -0.00000 -0.00000 -0.00001 -0.00001 2.10611 A67 2.13512 0.00000 0.00000 0.00001 0.00001 2.13513 A68 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04171 A69 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A70 2.08993 0.00000 0.00000 0.00001 0.00001 2.08993 A71 2.10100 -0.00000 -0.00000 -0.00000 -0.00000 2.10100 A72 2.06896 -0.00000 -0.00000 -0.00001 -0.00001 2.06895 A73 2.07488 -0.00000 -0.00000 -0.00000 -0.00000 2.07488 A74 2.13935 0.00000 0.00000 0.00001 0.00001 2.13936 A75 2.06176 -0.00000 -0.00000 -0.00001 -0.00001 2.06175 A76 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-0.00396 D118 3.13258 -0.00000 0.00000 -0.00001 -0.00001 3.13257 D119 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D120 -0.00460 -0.00000 0.00000 -0.00001 -0.00001 -0.00461 D121 3.11523 -0.00000 0.00000 -0.00003 -0.00003 3.11520 D122 -0.00081 -0.00000 -0.00000 -0.00001 -0.00001 -0.00082 D123 -0.02143 -0.00000 0.00000 -0.00002 -0.00002 -0.02145 D124 -3.13746 -0.00000 -0.00000 -0.00000 -0.00000 -3.13747 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000623 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-1.690643D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891156 8.115830 6.734957 2 9 0 -1.791879 10.949617 2.997486 3 9 0 2.396593 9.334623 -0.053945 4 8 0 1.184686 8.322998 4.473231 5 7 0 1.085290 11.292228 4.953849 6 7 0 2.378213 11.061321 5.302368 7 7 0 2.196612 12.988726 4.104279 8 7 0 -0.464620 7.305179 6.527874 9 7 0 3.549016 3.960104 12.091128 10 6 0 2.992059 12.110128 4.769854 11 6 0 1.003043 12.432826 4.238022 12 6 0 0.042669 10.326483 5.221861 13 6 0 0.056777 9.134160 4.229062 14 6 0 -1.257979 8.307156 4.409527 15 6 0 -1.271937 7.084683 3.492919 16 6 0 -1.414204 7.883939 5.840460 17 6 0 -2.157710 7.385900 8.099139 18 6 0 -0.862715 7.018616 7.816690 19 6 0 2.796338 4.481752 11.363988 20 6 0 0.072687 6.369817 8.736543 21 6 0 -0.237615 6.209086 10.096731 22 6 0 0.648409 5.590704 10.960681 23 6 0 1.879804 5.116803 10.478938 24 6 0 2.202884 5.274335 9.122438 25 6 0 1.306933 5.893626 8.267191 26 6 0 0.175048 9.634663 2.799302 27 6 0 1.247601 9.245765 1.995238 28 6 0 1.349857 9.728205 0.699270 29 6 0 0.419696 10.598067 0.150916 30 6 0 -0.650845 10.998340 0.943630 31 6 0 -0.750668 10.514586 2.237714 32 1 0 4.059573 12.246533 4.877057 33 1 0 0.063403 12.812908 3.859978 34 1 0 1.017381 7.871973 5.320602 35 1 0 -2.098668 8.958557 4.151241 36 1 0 -2.714998 7.255917 9.015612 37 1 0 -1.178944 6.580792 10.488893 38 1 0 0.399062 5.474225 12.009852 39 1 0 3.153241 4.908371 8.748661 40 1 0 1.554845 6.009943 7.217810 41 1 0 1.996378 8.570051 2.388537 42 1 0 0.534564 10.953740 -0.866321 43 1 0 -1.404742 11.683099 0.572583 44 1 0 -0.911900 10.854752 5.179684 45 1 0 0.181945 9.948435 6.237370 46 1 0 -0.411302 6.444472 3.700701 47 1 0 -2.182532 6.500399 3.642526 48 1 0 -1.229551 7.388574 2.443832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817411 0.000000 3 F 8.691084 5.427958 0.000000 4 O 4.665920 4.235196 4.794520 0.000000 5 N 5.392029 3.496118 5.534413 3.009518 0.000000 6 N 6.204392 4.765986 5.627780 3.100062 1.358835 7 N 7.520038 4.614219 5.539250 4.788438 2.198842 8 N 2.566732 5.244729 7.458252 2.824486 4.558107 9 N 9.350638 12.651987 13.331029 9.091603 10.524768 10 C 7.377551 5.232030 5.597057 4.206773 2.082926 11 C 6.327395 3.398593 5.473740 4.120558 1.349124 12 C 3.972880 2.949866 5.861645 2.424583 1.446221 13 C 4.000852 2.868831 4.884575 1.410595 2.498082 14 C 2.848069 3.043272 5.859536 2.443547 3.833778 15 C 3.767751 3.931094 5.576790 2.920519 5.039273 16 C 1.742207 4.198038 7.167334 2.969228 4.318563 17 C 1.712230 6.233841 9.540019 5.019658 5.972378 18 C 2.547273 6.288152 8.828017 4.131826 5.500396 19 C 8.184255 11.527505 12.412870 8.052026 9.507900 20 C 3.979859 7.575484 9.563644 4.819470 6.290014 21 C 4.688120 8.676845 10.942772 6.173760 7.351031 22 C 6.063128 9.903809 11.764143 7.059748 8.293388 23 C 6.765621 10.172271 11.357760 6.843347 8.324287 24 C 6.302650 9.256457 10.036407 5.652097 7.405484 25 C 4.990980 7.933188 9.070233 4.506765 6.338160 26 C 5.215155 2.374275 3.628540 2.354117 2.866729 27 C 6.393043 3.625748 2.351006 2.644977 3.601074 28 C 7.550858 4.079724 1.348294 4.030467 4.540661 29 C 7.776429 3.621824 2.355075 4.944042 4.898268 30 C 6.845971 2.350033 3.612476 4.794236 4.379770 31 C 5.528193 1.360377 4.068079 3.680514 3.369400 32 H 8.296212 6.281263 5.963179 4.880796 3.124572 33 H 6.249598 2.767277 5.732455 4.668259 2.133840 34 H 4.163716 4.770818 5.738234 0.974399 3.440532 35 H 2.830869 2.321548 6.167040 3.359766 4.028373 36 H 2.443741 7.121335 10.616320 6.081070 6.872548 37 H 4.402277 8.693877 11.468194 6.694043 7.613219 38 H 6.754859 10.770463 12.822948 8.095268 9.171000 39 H 7.132849 9.696746 9.881806 5.814997 7.709128 40 H 4.943160 7.308357 8.039929 3.608318 5.766155 41 H 6.556346 4.514869 2.590456 2.250740 3.849825 42 H 8.807311 4.510139 2.597816 5.987844 5.855958 43 H 7.273905 2.562815 4.511987 5.762852 5.054555 44 H 3.719950 2.354858 6.375562 3.362220 2.056977 45 H 3.612476 3.923671 6.697916 2.599946 2.066214 46 H 4.260261 4.764120 5.507687 2.583185 5.225985 47 H 3.560182 4.512673 6.531853 3.917919 5.946415 48 H 4.658711 3.647433 4.814034 3.289400 5.186251 6 7 8 9 10 6 N 0.000000 7 N 2.276683 0.000000 8 N 4.867460 6.727457 0.000000 9 N 9.893701 12.129912 7.632077 0.000000 10 C 1.326791 1.359287 6.174690 10.969692 0.000000 11 C 2.214711 1.323449 5.804327 11.829634 2.084025 12 C 2.449741 3.602221 3.330359 10.000604 3.476291 13 C 3.202343 4.410459 2.983548 10.038857 4.214822 14 C 4.648062 5.826188 2.474019 10.050426 5.714478 15 C 5.693096 6.874759 3.148227 10.340879 6.713220 16 C 4.976718 6.489312 1.307367 8.893867 6.198550 17 C 6.473425 8.143137 2.311264 7.761364 7.740968 18 C 5.759244 7.667053 1.379002 6.862119 7.075732 19 C 8.955937 11.199628 6.480246 1.169347 10.085288 20 C 6.254536 8.353376 2.458012 5.398594 7.563632 21 C 7.305659 9.370083 3.740279 4.834678 8.580717 22 C 8.058312 10.204799 4.881397 3.514297 9.290959 23 C 7.898265 10.134290 5.088833 2.592947 9.096007 24 C 6.936345 9.202923 4.239300 3.514597 8.142226 25 C 6.053337 8.274165 2.855890 4.836107 7.329114 26 C 3.626930 4.127883 4.442738 11.398346 4.236337 27 C 3.938481 4.399822 5.219421 11.625906 4.352724 28 C 4.901349 4.789789 6.567800 12.956917 4.994001 29 C 5.530628 4.949925 7.231232 14.015129 5.498906 30 C 5.308271 4.696737 6.697603 13.836267 5.398778 31 C 4.413719 4.276902 5.365407 12.591198 4.792233 32 H 2.100616 2.149107 6.900036 10.998563 1.081520 33 H 3.241433 2.154338 6.142602 12.580678 3.146236 34 H 3.467583 5.389915 1.993762 8.218997 4.707933 35 H 5.078304 5.890152 3.324479 10.950921 6.019185 36 H 7.362749 9.006120 3.354917 7.717451 8.611638 37 H 7.721952 9.655013 4.089580 5.638152 8.982106 38 H 8.951146 11.054275 5.843836 3.495909 10.157579 39 H 7.094815 9.368968 4.874988 3.496846 8.229349 40 H 5.464730 7.668726 2.496375 5.650467 6.728323 41 H 3.852614 4.744318 4.979008 10.853688 4.381119 42 H 6.439203 5.622316 8.305690 15.029749 6.256436 43 H 6.088367 5.210305 7.450872 14.726209 6.093545 44 H 3.298872 3.920865 3.823237 10.733312 4.121264 45 H 2.633693 4.225202 2.736647 9.025727 3.837090 46 H 5.626902 7.056299 2.955769 9.604971 6.695194 47 H 6.660141 7.841460 3.453133 10.520580 7.714682 48 H 5.888655 6.771808 4.155896 11.298647 6.747255 11 12 13 14 15 11 C 0.000000 12 C 2.515340 0.000000 13 C 3.431720 1.551607 0.000000 14 C 4.707737 2.535598 1.563677 0.000000 15 C 5.859466 3.902140 2.551027 1.528007 0.000000 16 C 5.394744 2.910527 2.514645 1.500363 2.483949 17 C 7.097185 4.665557 4.789348 3.907872 4.700275 18 C 6.752895 4.300564 4.265216 3.664060 4.343596 19 C 10.826581 8.914556 8.947472 8.912673 9.234709 20 C 7.606729 5.292362 5.287648 4.924127 5.460279 21 C 8.637050 6.387165 6.562945 6.147140 6.741426 22 C 9.598674 7.465158 7.630256 7.343777 7.854119 23 C 9.656186 7.625792 7.650068 7.540676 7.912679 24 C 8.748778 6.738341 6.591597 6.586889 6.858807 25 C 7.686851 5.524728 5.326390 5.223550 5.555436 26 C 3.253491 2.522882 1.519443 2.531534 3.012850 27 C 3.904773 3.609835 2.533868 3.603846 3.641619 28 C 4.467440 4.745578 3.805835 4.752493 4.654727 29 C 4.517861 5.092189 4.348104 5.118460 5.135608 30 C 3.955517 4.385842 3.843170 4.429844 4.711829 31 C 3.279693 3.093526 2.554019 3.137974 3.689376 32 H 3.128169 4.465535 5.111667 6.634277 7.548876 33 H 1.081806 2.835042 3.697223 4.727564 5.893253 34 H 4.687596 2.642808 1.925444 2.489319 3.033353 35 H 4.658185 2.757313 2.163986 1.094438 2.151343 36 H 7.965524 5.605858 5.841369 4.944090 5.710682 37 H 8.836331 6.577550 6.872567 6.320227 7.014714 38 H 10.449318 8.351541 8.605403 8.278661 8.827455 39 H 9.032532 7.174254 6.918970 7.059652 7.207036 40 H 7.101904 4.990292 4.575757 4.590820 4.797977 41 H 4.396401 3.863905 2.732729 3.839838 3.756043 42 H 5.334931 6.140145 5.431582 6.168645 6.102132 43 H 4.449153 5.054818 4.690732 5.112794 5.448984 44 H 2.654063 1.091809 2.191450 2.683870 4.145868 45 H 3.292991 1.092509 2.170717 2.847488 4.224554 46 H 6.176526 4.194048 2.780771 2.165384 1.092583 47 H 6.759896 4.699440 3.506454 2.169668 1.092224 48 H 5.800696 4.238786 2.808693 2.169921 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429500 0.000000 18 C 2.226749 1.375386 0.000000 19 C 7.733879 6.605748 5.692773 0.000000 20 C 3.590363 2.532465 1.463573 4.229247 0.000000 21 C 4.722852 3.010320 2.498934 3.714094 1.404362 22 C 5.977454 4.391521 3.769231 2.450720 2.425956 23 C 6.326374 5.207088 4.269176 1.423600 2.805647 24 C 5.537575 4.951831 3.761036 2.450494 2.426259 25 C 4.153908 3.776092 2.485140 3.715086 1.403713 26 C 3.852194 6.211840 5.752812 10.333319 6.776469 27 C 4.870884 7.232761 6.580496 10.623929 7.422714 28 C 6.121535 8.517480 7.930638 11.973044 8.803845 29 C 6.565105 8.951831 8.556936 12.991948 9.576612 30 C 5.853303 8.156081 7.944938 12.764515 9.092646 31 C 4.510030 6.791520 6.584781 11.500662 7.751891 32 H 7.065593 8.524210 7.758961 10.196463 8.082492 33 H 5.513654 7.235761 7.077224 11.540679 8.080495 34 H 2.486564 4.247085 3.239357 7.154076 3.849360 35 H 2.115836 4.250016 4.327410 9.799316 5.695732 36 H 3.488275 1.080458 2.219161 6.601945 2.938408 37 H 4.833370 2.705015 2.726235 4.579806 2.163752 38 H 6.867026 5.048293 4.643256 2.673775 3.409275 39 H 6.178445 5.896289 4.631372 2.673821 3.409660 40 H 3.771499 4.056237 2.687131 4.589930 2.152405 41 H 4.900877 7.160281 6.328208 9.895092 6.988476 42 H 7.629043 10.017848 9.634951 14.020796 10.650853 43 H 6.494940 8.699535 8.632977 13.636821 9.852107 44 H 3.084586 4.701935 4.655337 9.623501 5.808210 45 H 2.639578 3.937861 3.488468 7.937373 4.366270 46 H 2.767029 4.825192 4.180285 8.536228 5.059597 47 H 2.708399 4.543801 4.408414 9.406650 5.572439 48 H 3.437524 5.730967 5.398060 10.209142 6.506297 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413013 1.404633 0.000000 24 C 2.789094 2.428090 1.403314 0.000000 25 C 2.415027 2.789319 2.413185 1.384809 0.000000 26 C 8.072009 9.120624 9.071607 7.943968 6.721185 27 C 8.778466 9.700395 9.456277 8.214730 7.111803 28 C 10.159554 11.086366 10.825330 9.566314 8.484060 29 C 10.891026 11.915411 11.783217 10.583482 9.422997 30 C 10.338615 11.457395 11.485589 10.382721 9.139231 31 C 8.975784 10.113960 10.196726 9.142381 7.870298 32 H 9.064302 9.640881 9.325530 8.371505 7.709050 33 H 9.088353 10.145070 10.312128 9.439330 8.297370 34 H 5.210721 6.095147 5.911275 4.754692 3.560911 35 H 6.809696 8.078202 8.403992 7.535891 6.158975 36 H 2.898637 4.227143 5.275352 5.303173 4.311832 37 H 1.085383 2.131215 3.391062 3.874376 3.404076 38 H 2.146022 1.084666 2.159640 3.410409 3.873969 39 H 3.873895 3.410689 2.158459 1.084812 2.147416 40 H 3.397168 3.873819 3.396800 2.142120 1.084523 41 H 8.365472 9.174703 8.797335 7.499987 6.495934 42 H 11.970652 12.986651 12.829436 11.610953 10.470069 43 H 11.047008 12.216599 12.330465 11.277732 10.003908 44 H 6.798104 7.972747 8.294562 7.509210 6.250495 45 H 5.390123 6.443375 6.649684 5.852779 4.671964 46 H 6.402716 7.386422 7.277113 6.131755 4.910051 47 H 6.747171 7.899188 8.071769 7.124924 5.825124 48 H 7.806535 8.904819 8.910217 7.800987 6.525346 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408124 1.386628 0.000000 29 C 2.828772 2.432216 1.386561 0.000000 30 C 2.446473 2.789533 2.382386 1.390925 0.000000 31 C 1.395205 2.379450 2.719818 2.394044 1.385148 32 H 5.121373 5.021621 5.580183 6.188905 6.262417 33 H 3.352423 4.195723 4.600047 4.334698 3.508261 34 H 3.189601 3.605322 4.991277 5.874902 5.631610 35 H 2.730319 3.991034 4.939715 5.003274 4.067637 36 H 7.256260 8.303453 9.581064 9.978933 9.133638 37 H 8.383867 9.226720 10.589512 11.205709 10.531175 38 H 10.109087 10.734850 12.121452 12.918535 12.412872 39 H 8.161025 8.249434 9.553831 10.666120 10.605531 40 H 5.879256 6.151439 7.507254 8.501790 8.313513 41 H 2.149272 1.082562 2.147774 3.406718 3.871968 42 H 3.912290 3.407950 2.148887 1.083729 2.164048 43 H 3.413225 3.872915 3.380159 2.164179 1.083943 44 H 2.887264 4.170489 5.143808 5.208411 4.246519 45 H 3.452363 4.430017 5.664192 6.125640 5.460725 46 H 3.366548 3.675296 4.784681 5.526652 5.328840 47 H 4.011586 4.692163 5.617762 5.979449 5.464574 48 H 2.672859 3.128366 3.894960 4.275316 3.951698 31 32 33 34 35 31 C 0.000000 32 H 5.753624 0.000000 33 H 2.928607 4.162284 0.000000 34 H 4.428725 5.346815 5.239879 0.000000 35 H 2.810679 7.018656 4.428928 3.501119 0.000000 36 H 7.772864 9.377030 8.073427 5.288031 5.190468 37 H 9.150962 9.541246 9.182876 5.762137 6.831215 38 H 11.055397 10.494772 10.972209 7.132852 8.951927 39 H 9.437298 8.346219 9.794286 5.009633 8.069872 40 H 7.099899 7.116730 7.731738 2.712088 5.607703 41 H 3.369010 4.895511 4.889108 3.169030 4.475206 42 H 3.388172 6.861734 5.100627 6.928811 6.007544 43 H 2.136795 6.978874 3.773444 6.552484 4.550983 44 H 2.965957 5.171477 2.554842 3.555130 2.462046 45 H 4.145786 4.708259 3.724413 2.418700 3.245457 46 H 4.338356 7.418656 6.388091 2.589011 3.061179 47 H 4.487474 8.573563 6.703677 3.864790 2.511646 48 H 3.169190 7.582558 5.753313 3.682145 2.476986 36 37 38 39 40 36 H 0.000000 37 H 2.232894 0.000000 38 H 4.673036 2.455180 0.000000 39 H 6.326015 4.959156 4.305934 0.000000 40 H 4.797510 4.301099 4.958477 2.472212 0.000000 41 H 8.236634 8.924998 10.232558 7.429495 5.483702 42 H 11.040206 12.288192 13.994258 11.655550 9.530755 43 H 9.622964 11.154269 13.138300 11.555102 9.225123 44 H 5.560316 6.820978 8.793172 8.038807 5.806114 45 H 4.833276 5.591823 7.306657 6.366901 4.284605 46 H 5.849251 6.832819 8.404764 6.367690 4.052729 47 H 5.452007 6.920000 8.816451 7.554975 5.195305 48 H 6.738876 8.085671 9.890695 8.069148 5.695995 41 42 43 44 45 41 H 0.000000 42 H 4.291035 0.000000 43 H 4.955439 2.522561 0.000000 44 H 4.633405 6.217414 4.706849 0.000000 45 H 4.472765 7.183133 6.133224 1.771046 0.000000 46 H 3.469407 6.487361 6.181849 4.678522 4.366279 47 H 4.829000 6.895256 6.073704 4.789337 4.920662 48 H 3.435923 5.174903 4.687773 4.427210 4.789169 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772168 1.770281 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417076 0.0696947 0.0646261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8525439423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000225 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000003 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 893 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1276 227. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001104 0.000002548 0.000002985 2 9 -0.000000489 -0.000000097 0.000000735 3 9 -0.000002600 0.000000029 -0.000001305 4 8 -0.000001222 -0.000000130 0.000001217 5 7 -0.000003758 0.000000502 0.000000664 6 7 0.000003580 0.000000585 -0.000001669 7 7 -0.000000130 -0.000001731 0.000000015 8 7 0.000000595 0.000001423 -0.000000386 9 7 0.000002226 -0.000001825 -0.000003992 10 6 0.000001495 0.000000072 -0.000001160 11 6 -0.000000613 -0.000002371 0.000000276 12 6 -0.000000200 -0.000001474 -0.000001744 13 6 -0.000000651 0.000001596 0.000001932 14 6 0.000000185 0.000000797 0.000000945 15 6 -0.000001600 0.000000407 0.000000840 16 6 -0.000000385 -0.000001475 0.000000579 17 6 0.000000070 -0.000001077 0.000000751 18 6 0.000001543 0.000000760 0.000000841 19 6 0.000003198 0.000000765 0.000000687 20 6 0.000001370 -0.000000244 0.000000133 21 6 0.000002598 -0.000000165 0.000000118 22 6 0.000002494 -0.000000705 -0.000000915 23 6 0.000002747 -0.000001801 -0.000001855 24 6 0.000000276 -0.000000320 -0.000001567 25 6 0.000001707 -0.000000907 -0.000000997 26 6 -0.000001165 0.000000282 -0.000001552 27 6 -0.000001231 0.000000102 0.000000403 28 6 -0.000003978 0.000001160 -0.000000601 29 6 -0.000001435 0.000000157 -0.000000773 30 6 -0.000001395 -0.000000011 0.000001406 31 6 -0.000002784 0.000001686 0.000001501 32 1 0.000000840 -0.000000793 -0.000001811 33 1 -0.000000017 0.000001056 0.000000483 34 1 0.000000334 -0.000000484 -0.000000927 35 1 -0.000001035 0.000000621 0.000001200 36 1 0.000002162 -0.000000378 0.000001884 37 1 0.000002562 0.000000143 0.000000805 38 1 0.000003245 -0.000000718 -0.000000123 39 1 0.000001470 -0.000000933 -0.000001930 40 1 0.000000509 -0.000000086 -0.000001179 41 1 -0.000002186 0.000000193 -0.000001225 42 1 -0.000003462 0.000000520 0.000000290 43 1 -0.000002659 0.000000811 0.000001453 44 1 -0.000000380 0.000000076 0.000001160 45 1 0.000001410 0.000000039 0.000000174 46 1 -0.000001337 0.000000485 0.000000341 47 1 -0.000001378 0.000000639 0.000001305 48 1 -0.000001630 0.000000270 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003992 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003721 RMS 0.000000621 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 DE= -1.56D-09 DEPred=-1.69D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 5.58D-04 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00287 0.00336 0.00415 0.00752 Eigenvalues --- 0.00929 0.01031 0.01247 0.01408 0.01633 Eigenvalues --- 0.01701 0.01816 0.01887 0.02046 0.02052 Eigenvalues --- 0.02122 0.02130 0.02142 0.02174 0.02177 Eigenvalues --- 0.02199 0.02208 0.02209 0.02216 0.02231 Eigenvalues --- 0.02240 0.02250 0.02253 0.02262 0.02361 Eigenvalues --- 0.02394 0.02462 0.02607 0.03388 0.04257 Eigenvalues --- 0.04577 0.04806 0.05076 0.05434 0.05604 Eigenvalues --- 0.05625 0.05909 0.06589 0.06753 0.07073 Eigenvalues --- 0.07293 0.08212 0.08933 0.09572 0.12524 Eigenvalues --- 0.15005 0.15623 0.15822 0.15972 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16007 Eigenvalues --- 0.16016 0.16044 0.16099 0.16440 0.16996 Eigenvalues --- 0.19399 0.19666 0.20920 0.21849 0.22054 Eigenvalues --- 0.22908 0.23058 0.23416 0.23605 0.23827 Eigenvalues --- 0.24031 0.24340 0.24636 0.24986 0.24999 Eigenvalues --- 0.25007 0.25068 0.25287 0.25950 0.26632 Eigenvalues --- 0.29169 0.29375 0.29639 0.30068 0.31059 Eigenvalues --- 0.32276 0.33606 0.34050 0.34464 0.34531 Eigenvalues --- 0.34595 0.34737 0.34751 0.35267 0.35395 Eigenvalues --- 0.35417 0.35446 0.35488 0.35523 0.35595 Eigenvalues --- 0.35802 0.35893 0.35981 0.36493 0.37133 Eigenvalues --- 0.38762 0.40726 0.41437 0.42217 0.42293 Eigenvalues --- 0.42926 0.43790 0.45188 0.45549 0.46045 Eigenvalues --- 0.46347 0.46710 0.46900 0.47147 0.47538 Eigenvalues --- 0.47968 0.48761 0.49023 0.50347 0.51657 Eigenvalues --- 0.52203 0.53289 0.53707 0.55067 0.59173 Eigenvalues --- 0.62506 0.67210 1.22394 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.89118675D-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= 1.74137864D-03 Quartic linear search produced a step of -0.06236. Iteration 1 RMS(Cart)= 0.00006996 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 3.29229 0.00000 -0.00000 0.00000 0.00000 3.29230 R2 3.23565 0.00000 -0.00000 0.00000 0.00000 3.23565 R3 2.57074 -0.00000 0.00000 -0.00000 -0.00000 2.57074 R4 2.54791 0.00000 -0.00000 0.00000 0.00000 2.54791 R5 2.66564 0.00000 0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 -0.00000 0.00000 -0.00000 -0.00000 1.84135 R7 2.56783 0.00000 -0.00000 0.00001 0.00001 2.56783 R8 2.54947 -0.00000 0.00000 -0.00000 -0.00000 2.54947 R9 2.73296 -0.00000 -0.00000 0.00000 0.00000 2.73296 R10 2.50727 -0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 -0.00000 0.00000 -0.00000 -0.00000 2.56868 R12 2.50096 0.00000 -0.00000 0.00000 0.00000 2.50096 R13 2.47057 -0.00000 0.00000 -0.00000 -0.00000 2.47056 R14 2.60594 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20975 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93211 -0.00000 0.00000 -0.00002 -0.00001 2.93210 R19 2.06322 0.00000 -0.00000 0.00000 0.00000 2.06322 R20 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R21 2.95492 -0.00000 -0.00000 0.00001 0.00001 2.95493 R22 2.87133 0.00000 0.00000 -0.00000 0.00000 2.87133 R23 2.88751 0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83528 -0.00000 0.00000 -0.00000 -0.00000 2.83527 R25 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 -0.00000 -0.00000 0.00000 0.00000 2.06400 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76575 -0.00000 0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 -0.00000 -0.00000 0.00000 0.00000 2.69021 R33 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 0.00000 -0.00000 0.00000 0.00000 2.65263 R35 2.61428 -0.00000 -0.00000 0.00000 0.00000 2.61428 R36 2.05108 0.00000 -0.00000 0.00000 0.00000 2.05108 R37 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R38 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R39 2.65188 0.00000 -0.00000 0.00000 0.00000 2.65188 R40 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R41 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63656 0.00000 -0.00000 0.00000 0.00000 2.63656 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62022 -0.00000 0.00000 -0.00000 -0.00000 2.62022 R48 2.62847 0.00000 -0.00000 0.00000 0.00000 2.62847 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 -0.00000 -0.00000 -0.00000 -0.00000 2.61755 R51 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 A1 1.55998 -0.00000 0.00000 -0.00000 -0.00000 1.55998 A2 1.85398 0.00000 0.00000 0.00001 0.00001 1.85399 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12346 0.00000 0.00000 -0.00000 -0.00000 2.12345 A5 2.23818 0.00000 -0.00000 0.00000 0.00000 2.23818 A6 1.77516 0.00000 0.00000 0.00000 0.00000 1.77516 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95382 0.00000 -0.00000 0.00000 0.00000 1.95382 A9 2.02275 -0.00000 -0.00000 -0.00000 -0.00000 2.02275 A10 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A11 2.14674 0.00000 0.00000 0.00000 0.00000 2.14674 A12 1.93238 -0.00000 -0.00000 0.00000 -0.00000 1.93238 A13 2.13578 0.00000 -0.00000 0.00001 0.00001 2.13579 A14 2.21486 -0.00000 0.00000 -0.00001 -0.00001 2.21485 A15 1.96927 -0.00000 0.00000 -0.00001 -0.00001 1.96926 A16 1.87554 0.00000 0.00000 0.00000 0.00001 1.87555 A17 1.88749 -0.00000 0.00000 -0.00001 -0.00001 1.88748 A18 1.93376 0.00000 0.00000 0.00000 0.00000 1.93376 A19 1.90465 0.00000 -0.00000 0.00000 0.00000 1.90465 A20 1.89104 -0.00000 -0.00000 0.00000 0.00000 1.89104 A21 1.91602 -0.00000 -0.00000 -0.00000 -0.00000 1.91602 A22 1.92645 0.00000 0.00000 -0.00000 -0.00000 1.92645 A23 1.86509 0.00000 0.00000 0.00000 0.00000 1.86509 A24 1.90173 -0.00000 -0.00000 0.00000 0.00000 1.90173 A25 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A26 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92651 A27 1.94076 0.00000 0.00000 -0.00000 -0.00000 1.94075 A28 1.92496 -0.00000 -0.00000 -0.00001 -0.00001 1.92495 A29 1.87952 0.00000 -0.00000 0.00000 0.00000 1.87952 A30 1.92355 0.00000 0.00000 0.00000 0.00000 1.92356 A31 1.90455 -0.00000 -0.00000 0.00000 0.00000 1.90456 A32 1.88913 0.00000 -0.00000 0.00000 0.00000 1.88914 A33 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A34 1.93203 0.00000 -0.00000 0.00000 0.00000 1.93203 A35 1.93154 0.00000 -0.00000 0.00000 0.00000 1.93154 A36 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A37 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A38 1.88865 -0.00000 0.00000 0.00000 0.00000 1.88865 A39 1.98746 0.00000 0.00000 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3.13258 D119 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D120 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11520 0.00000 0.00000 -0.00001 -0.00000 3.11519 D122 -0.00082 -0.00000 0.00000 -0.00001 -0.00001 -0.00083 D123 -0.02145 0.00000 0.00000 -0.00001 -0.00000 -0.02145 D124 -3.13747 -0.00000 0.00000 -0.00001 -0.00001 -3.13747 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.475360D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891146 8.115890 6.734964 2 9 0 -1.791918 10.949557 2.997481 3 9 0 2.396666 9.334754 -0.053897 4 8 0 1.184683 8.322978 4.473226 5 7 0 1.085265 11.292196 4.953859 6 7 0 2.378202 11.061271 5.302324 7 7 0 2.196567 12.988708 4.104295 8 7 0 -0.464641 7.305153 6.527855 9 7 0 3.549022 3.960102 12.091090 10 6 0 2.992035 12.110086 4.769813 11 6 0 1.003001 12.432808 4.238060 12 6 0 0.042652 10.326440 5.221870 13 6 0 0.056772 9.134135 4.229060 14 6 0 -1.257984 8.307119 4.409506 15 6 0 -1.271903 7.084636 3.492914 16 6 0 -1.414220 7.883918 5.840442 17 6 0 -2.157708 7.385941 8.099140 18 6 0 -0.862723 7.018630 7.816684 19 6 0 2.796334 4.481768 11.363974 20 6 0 0.072679 6.369830 8.736535 21 6 0 -0.237577 6.209196 10.096744 22 6 0 0.648448 5.590812 10.960693 23 6 0 1.879798 5.116818 10.478926 24 6 0 2.202832 5.274257 9.122404 25 6 0 1.306880 5.893548 8.267159 26 6 0 0.175050 9.634662 2.799309 27 6 0 1.247632 9.245817 1.995260 28 6 0 1.349899 9.728288 0.699304 29 6 0 0.419724 10.598131 0.150947 30 6 0 -0.650845 10.998353 0.943650 31 6 0 -0.750681 10.514572 2.237722 32 1 0 4.059555 12.246480 4.876979 33 1 0 0.063354 12.812914 3.860057 34 1 0 1.017380 7.871936 5.320588 35 1 0 -2.098677 8.958507 4.151197 36 1 0 -2.714985 7.255976 9.015623 37 1 0 -1.178866 6.580984 10.488924 38 1 0 0.399140 5.474408 12.009881 39 1 0 3.153156 4.908222 8.748611 40 1 0 1.554754 6.009797 7.217761 41 1 0 1.996424 8.570119 2.388559 42 1 0 0.534597 10.953828 -0.866281 43 1 0 -1.404759 11.683095 0.572603 44 1 0 -0.911924 10.854698 5.179709 45 1 0 0.181947 9.948383 6.237373 46 1 0 -0.411282 6.444422 3.700748 47 1 0 -2.182508 6.500358 3.642483 48 1 0 -1.229460 7.388508 2.443824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817338 0.000000 3 F 8.691099 5.427958 0.000000 4 O 4.665911 4.235197 4.794521 0.000000 5 N 5.391947 3.496140 5.534345 3.009510 0.000000 6 N 6.204333 4.765992 5.627638 3.100023 1.358838 7 N 7.519946 4.614237 5.539131 4.788429 2.198841 8 N 2.566733 5.244701 7.458271 2.824489 4.558090 9 N 9.350638 12.651950 13.330998 9.091569 10.524722 10 C 7.377482 5.232035 5.596884 4.206741 2.082928 11 C 6.327297 3.398623 5.473676 4.120560 1.349122 12 C 3.972802 2.949886 5.861616 2.424575 1.446221 13 C 4.000824 2.868832 4.884575 1.410595 2.498071 14 C 2.848077 3.043251 5.859561 2.443550 3.833774 15 C 3.767801 3.931092 5.576853 2.920500 5.039263 16 C 1.742208 4.198003 7.167357 2.969235 4.318543 17 C 1.712231 6.233786 9.540032 5.019649 5.972311 18 C 2.547273 6.288108 8.828028 4.131816 5.500345 19 C 8.184254 11.527470 12.412856 8.052001 9.507853 20 C 3.979859 7.575445 9.563649 4.819455 6.289965 21 C 4.688122 8.676782 10.942754 6.173723 7.350923 22 C 6.063129 9.903751 11.764121 7.059710 8.293289 23 C 6.765619 10.172235 11.357750 6.843324 8.324239 24 C 6.302647 9.256443 10.036419 5.652095 7.405492 25 C 4.990977 7.933176 9.070253 4.506771 6.338175 26 C 5.215132 2.374275 3.628540 2.354119 2.866705 27 C 6.393044 3.625747 2.351007 2.644978 3.601019 28 C 7.550859 4.079722 1.348295 4.030469 4.540604 29 C 7.776416 3.621825 2.355076 4.944045 4.898228 30 C 6.845937 2.350032 3.612476 4.794236 4.379749 31 C 5.528150 1.360375 4.068080 3.680516 3.369392 32 H 8.296151 6.281262 5.962959 4.880755 3.124575 33 H 6.249495 2.767339 5.732449 4.668285 2.133844 34 H 4.163718 4.770821 5.738236 0.974398 3.440534 35 H 2.830876 2.321517 6.167048 3.359770 4.028381 36 H 2.443746 7.121280 10.616331 6.081059 6.872474 37 H 4.402279 8.693790 11.468162 6.693992 7.613064 38 H 6.754862 10.770392 12.822914 8.095221 9.170871 39 H 7.132846 9.696751 9.881832 5.815012 7.709179 40 H 4.943152 7.308365 8.039972 3.608355 5.766230 41 H 6.556363 4.514869 2.590454 2.250741 3.849763 42 H 8.807299 4.510138 2.597819 5.987847 5.855916 43 H 7.273856 2.562812 4.511988 5.762852 5.054545 44 H 3.719840 2.354889 6.375548 3.362215 2.056982 45 H 3.612413 3.923696 6.697880 2.599931 2.066210 46 H 4.260281 4.764135 5.507808 2.583176 5.225979 47 H 3.560274 4.512645 6.531911 3.917915 5.946407 48 H 4.658773 3.647460 4.814070 3.289346 5.186233 6 7 8 9 10 6 N 0.000000 7 N 2.276681 0.000000 8 N 4.867453 6.727441 0.000000 9 N 9.893673 12.129870 7.632067 0.000000 10 C 1.326790 1.359286 6.174682 10.969666 0.000000 11 C 2.214712 1.323449 5.804307 11.829583 2.084027 12 C 2.449743 3.602220 3.330333 10.000553 3.476292 13 C 3.202310 4.410444 2.983539 10.038822 4.214792 14 C 4.648045 5.826178 2.474012 10.050403 5.714459 15 C 5.693054 6.874746 3.148201 10.340825 6.713180 16 C 4.976707 6.489289 1.307366 8.893858 6.198534 17 C 6.473385 8.143064 2.311264 7.761366 7.740919 18 C 5.759214 7.667002 1.379001 6.862116 7.075698 19 C 8.955908 11.199584 6.480240 1.169347 10.085261 20 C 6.254507 8.353328 2.458009 5.398591 7.563601 21 C 7.305573 9.369967 3.740274 4.834684 8.580623 22 C 8.058232 10.204691 4.881392 3.514305 9.290873 23 C 7.898236 10.134244 5.088828 2.592947 9.095979 24 C 6.936375 9.202945 4.239296 3.514588 8.142263 25 C 6.053374 8.274192 2.855887 4.836100 7.329155 26 C 3.626869 4.127850 4.442733 11.398312 4.236274 27 C 3.938367 4.399743 5.219432 11.625874 4.352599 28 C 4.901229 4.789692 6.567811 12.956886 4.993858 29 C 5.530536 4.949848 7.231235 14.015097 5.498792 30 C 5.308213 4.696696 6.697592 13.836231 5.398709 31 C 4.413681 4.276882 5.365392 12.591163 4.792189 32 H 2.100616 2.149107 6.900033 10.998550 1.081520 33 H 3.241437 2.154334 6.142586 12.580623 3.146236 34 H 3.467567 5.389916 1.993771 8.218963 4.707922 35 H 5.078302 5.890148 3.324478 10.950911 6.019177 36 H 7.362704 9.006037 3.354915 7.717452 8.611584 37 H 7.721821 9.654841 4.089573 5.638163 8.981960 38 H 8.951036 11.054127 5.843831 3.495923 10.157456 39 H 7.094890 9.369044 4.874986 3.496828 8.229437 40 H 5.464828 7.668819 2.496372 5.650460 6.728428 41 H 3.852482 4.744231 4.979031 10.853659 4.380979 42 H 6.439108 5.622233 8.305693 15.029717 6.256316 43 H 6.088327 5.210281 7.450854 14.726171 6.093496 44 H 3.298884 3.920871 3.823196 10.733251 4.121275 45 H 2.633699 4.225197 2.736626 9.025669 3.837093 46 H 5.626861 7.056302 2.955713 9.604879 6.695164 47 H 6.660111 7.841445 3.453134 10.520565 7.714650 48 H 5.888585 6.771784 4.155865 11.298567 6.747188 11 12 13 14 15 11 C 0.000000 12 C 2.515340 0.000000 13 C 3.431716 1.551600 0.000000 14 C 4.707734 2.535596 1.563681 0.000000 15 C 5.859469 3.902133 2.551027 1.528006 0.000000 16 C 5.394718 2.910502 2.514639 1.500362 2.483948 17 C 7.097104 4.665491 4.789324 3.907873 4.700293 18 C 6.752836 4.300508 4.265194 3.664055 4.343590 19 C 10.826529 8.914505 8.947442 8.912656 9.234667 20 C 7.606673 5.292309 5.287624 4.924118 5.460258 21 C 8.636930 6.387067 6.562898 6.147129 6.741425 22 C 9.598563 7.465068 7.630210 7.343764 7.854106 23 C 9.656132 7.625740 7.650039 7.540661 7.912642 24 C 8.748786 6.738330 6.591589 6.586874 6.858747 25 C 7.686865 5.524725 5.326389 5.223537 5.555378 26 C 3.253480 2.522873 1.519443 2.531539 3.012871 27 C 3.904729 3.609811 2.533867 3.603866 3.641666 28 C 4.467389 4.745554 3.805834 4.752512 4.654782 29 C 4.517825 5.092176 4.348106 5.118472 5.135659 30 C 3.955504 4.385838 3.843169 4.429843 4.711861 31 C 3.279693 3.093528 2.554019 3.137969 3.689395 32 H 3.128171 4.465536 5.111630 6.634253 7.548822 33 H 1.081806 2.835051 3.697245 4.727580 5.893291 34 H 4.687603 2.642807 1.925448 2.489325 3.033324 35 H 4.658188 2.757331 2.163993 1.094438 2.151345 36 H 7.965433 5.605789 5.841344 4.944094 5.710706 37 H 8.836158 6.577416 6.872502 6.320216 7.014733 38 H 10.449171 8.351430 8.605347 8.278648 8.827455 39 H 9.032587 7.174275 6.918980 7.059638 7.206960 40 H 7.101979 4.990334 4.575781 4.590804 4.797891 41 H 4.396352 3.863876 2.732729 3.839865 3.756091 42 H 5.334893 6.140131 5.431583 6.168658 6.102185 43 H 4.449152 5.054819 4.690730 5.112786 5.449008 44 H 2.654067 1.091810 2.191447 2.683864 4.145869 45 H 3.292985 1.092509 2.170712 2.847499 4.224546 46 H 6.176542 4.194035 2.780781 2.165383 1.092582 47 H 6.759892 4.699437 3.506456 2.169667 1.092224 48 H 5.800701 4.238780 2.808679 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226748 1.375386 0.000000 19 C 7.733874 6.605747 5.692770 0.000000 20 C 3.590360 2.532466 1.463572 4.229245 0.000000 21 C 4.722848 3.010325 2.498933 3.714094 1.404362 22 C 5.977450 4.391525 3.769230 2.450720 2.425955 23 C 6.326368 5.207088 4.269174 1.423600 2.805645 24 C 5.537569 4.951827 3.761033 2.450494 2.426257 25 C 4.153903 3.776088 2.485138 3.715086 1.403713 26 C 3.852191 6.211821 5.752795 10.333293 6.776449 27 C 4.870898 7.232761 6.580496 10.623909 7.422708 28 C 6.121548 8.517480 7.930639 11.973025 8.803841 29 C 6.565109 8.951821 8.556928 12.991926 9.576601 30 C 5.853291 8.156053 7.944915 12.764485 9.092621 31 C 4.510013 6.791486 6.584754 11.500631 7.751863 32 H 7.065580 8.524173 7.758937 10.196450 8.082473 33 H 5.513633 7.235674 7.077164 11.540622 8.080437 34 H 2.486579 4.247085 3.239354 7.154050 3.849347 35 H 2.115838 4.250024 4.327413 9.799310 5.695732 36 H 3.488277 1.080458 2.219158 6.601941 2.938404 37 H 4.833365 2.705024 2.726233 4.579807 2.163751 38 H 6.867022 5.048299 4.643256 2.673775 3.409275 39 H 6.178442 5.896285 4.631370 2.673819 3.409660 40 H 3.771491 4.056227 2.687126 4.589933 2.152404 41 H 4.900904 7.160295 6.328221 9.895077 6.988481 42 H 7.629047 10.017839 9.634945 14.020775 10.650844 43 H 6.494918 8.699496 8.632945 13.636788 9.852076 44 H 3.084543 4.701844 4.655264 9.623438 5.808141 45 H 2.639569 3.937801 3.488412 7.937313 4.366210 46 H 2.767006 4.825175 4.180244 8.536150 5.059539 47 H 2.708418 4.543860 4.408445 9.406647 5.572457 48 H 3.437526 5.730991 5.398049 10.209077 6.506266 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413013 1.404633 0.000000 24 C 2.789094 2.428090 1.403314 0.000000 25 C 2.415029 2.789320 2.413185 1.384809 0.000000 26 C 8.071966 9.120582 9.071582 7.943964 6.721187 27 C 8.778437 9.700364 9.456260 8.214735 7.111816 28 C 10.159526 11.086336 10.825315 9.566321 8.484073 29 C 10.890991 11.915375 11.783198 10.583484 9.423006 30 C 10.338566 11.457347 11.485560 10.382714 9.139228 31 C 8.975732 10.113911 10.196696 9.142373 7.870294 32 H 9.064221 9.640806 9.325516 8.371556 7.709104 33 H 9.088230 10.144956 10.312071 9.439333 8.297381 34 H 5.210690 6.095114 5.911251 4.754686 3.560914 35 H 6.809695 8.078199 8.403987 7.535886 6.158972 36 H 2.898642 4.227145 5.275347 5.303163 4.311822 37 H 1.085383 2.131216 3.391063 3.874376 3.404077 38 H 2.146023 1.084666 2.159640 3.410410 3.873970 39 H 3.873895 3.410688 2.158458 1.084812 2.147417 40 H 3.397169 3.873820 3.396802 2.142123 1.084524 41 H 8.365455 9.174682 8.797325 7.499998 6.495955 42 H 11.970618 12.986616 12.829418 11.610958 10.470079 43 H 11.046952 12.216546 12.330432 11.277722 10.003900 44 H 6.797990 7.972643 8.294497 7.509186 6.250476 45 H 5.390016 6.443276 6.649624 5.852763 4.671958 46 H 6.402677 7.386371 7.277038 6.131658 4.909954 47 H 6.747223 7.899227 8.071770 7.124890 5.825090 48 H 7.806523 8.904792 8.910159 7.800905 6.525271 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828773 2.432217 1.386560 0.000000 30 C 2.446472 2.789531 2.382383 1.390925 0.000000 31 C 1.395205 2.379450 2.719818 2.394046 1.385147 32 H 5.121297 5.021473 5.580008 6.188764 6.262329 33 H 3.352454 4.195732 4.600052 4.334716 3.508296 34 H 3.189604 3.605325 4.991280 5.874906 5.631611 35 H 2.730315 3.991039 4.939717 5.003270 4.067621 36 H 7.256239 8.303451 9.581063 9.978922 9.133608 37 H 8.383807 9.226676 10.589468 11.205656 10.531107 38 H 10.109034 10.734808 12.121410 12.918486 12.412812 39 H 8.161039 8.249454 9.553853 10.666140 10.605543 40 H 5.879281 6.151476 7.507291 8.501821 8.313532 41 H 2.149272 1.082562 2.147774 3.406718 3.871965 42 H 3.912291 3.407952 2.148888 1.083729 2.164049 43 H 3.413223 3.872913 3.380158 2.164180 1.083944 44 H 2.887265 4.170479 5.143799 5.208412 4.246527 45 H 3.452355 4.429989 5.664165 6.125626 5.460722 46 H 3.366602 3.675391 4.784788 5.526749 5.328908 47 H 4.011594 4.692201 5.617805 5.979480 5.464581 48 H 2.672868 3.128385 3.894998 4.275367 3.951745 31 32 33 34 35 31 C 0.000000 32 H 5.753569 0.000000 33 H 2.928652 4.162283 0.000000 34 H 4.428727 5.346798 5.239902 0.000000 35 H 2.810661 7.018643 4.428949 3.501132 0.000000 36 H 7.772830 9.376988 8.073326 5.288028 5.190481 37 H 9.150890 9.541112 9.182698 5.762096 6.831212 38 H 11.055335 10.494661 10.972058 7.132812 8.951925 39 H 9.437308 8.346325 9.794335 5.009639 8.069868 40 H 7.099916 7.116846 7.731807 2.712120 5.607697 41 H 3.369011 4.895341 4.889108 3.169034 4.475219 42 H 3.388173 6.861581 5.100641 6.928815 6.007539 43 H 2.136793 6.978809 3.773487 6.552484 4.550960 44 H 2.965969 5.171489 2.554850 3.555127 2.462064 45 H 4.145790 4.708265 3.724410 2.418693 3.245494 46 H 4.338404 7.418610 6.388141 2.588968 3.061181 47 H 4.487471 8.573520 6.703700 3.864783 2.511636 48 H 3.169223 7.582467 5.753370 3.682088 2.477006 36 37 38 39 40 36 H 0.000000 37 H 2.232912 0.000000 38 H 4.673044 2.455183 0.000000 39 H 6.326004 4.959156 4.305932 0.000000 40 H 4.797493 4.301098 4.958478 2.472218 0.000000 41 H 8.236645 8.924967 10.232526 7.429521 5.483749 42 H 11.040195 12.288140 13.994211 11.655571 9.530786 43 H 9.622924 11.154191 13.138233 11.555111 9.225136 44 H 5.560222 6.820825 8.793046 8.038813 5.806136 45 H 4.833213 5.591679 7.306537 6.366916 4.284649 46 H 5.849236 6.832801 8.404725 6.367578 4.052601 47 H 5.452075 6.920083 8.816509 7.554916 5.195227 48 H 6.738909 8.085685 9.890682 8.069045 5.695891 41 42 43 44 45 41 H 0.000000 42 H 4.291035 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633390 6.217414 4.706862 0.000000 45 H 4.472729 7.183118 6.133228 1.771049 0.000000 46 H 3.469507 6.487463 6.181907 4.678514 4.366249 47 H 4.829049 6.895289 6.073699 4.789334 4.920669 48 H 3.435926 5.174958 4.687821 4.427230 4.789160 46 47 48 46 H 0.000000 47 H 1.773066 0.000000 48 H 1.772166 1.770282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417097 0.0696951 0.0646265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8588477950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000043 0.000026 -0.000027 Rot= 1.000000 -0.000001 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2970 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3201 2670. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000000184 0.000001875 2 9 -0.000000833 0.000000499 0.000001580 3 9 -0.000003401 0.000000330 -0.000000840 4 8 -0.000000970 -0.000000538 -0.000000078 5 7 -0.000001883 0.000000019 0.000000646 6 7 0.000001581 0.000000017 -0.000001559 7 7 0.000000130 -0.000001598 -0.000002268 8 7 0.000000894 0.000000178 0.000000144 9 7 0.000002663 -0.000001540 -0.000002547 10 6 0.000000893 0.000000654 -0.000000139 11 6 -0.000000091 -0.000000071 0.000001008 12 6 0.000000537 0.000000955 -0.000000080 13 6 -0.000002114 -0.000001182 0.000000650 14 6 0.000001344 0.000001163 0.000000780 15 6 -0.000001790 -0.000000048 0.000000614 16 6 -0.000000547 0.000000924 0.000001304 17 6 0.000001451 0.000001003 0.000001677 18 6 0.000000744 -0.000000694 0.000000204 19 6 0.000003120 -0.000000287 -0.000001616 20 6 0.000001307 -0.000000248 -0.000000016 21 6 0.000002378 -0.000000277 0.000000134 22 6 0.000002336 -0.000000490 -0.000000604 23 6 0.000002280 -0.000001206 -0.000000944 24 6 0.000001353 -0.000000641 -0.000001589 25 6 0.000001273 -0.000000555 -0.000000910 26 6 -0.000000885 0.000000273 -0.000001110 27 6 -0.000001834 0.000000199 -0.000000301 28 6 -0.000002202 0.000000264 -0.000001179 29 6 -0.000002532 0.000000453 0.000000281 30 6 -0.000001952 0.000000505 0.000000775 31 6 -0.000001784 0.000000846 0.000000755 32 1 0.000000579 -0.000000756 -0.000001698 33 1 -0.000000231 0.000000331 0.000000744 34 1 -0.000000449 -0.000000109 -0.000000574 35 1 -0.000000606 0.000000439 0.000001380 36 1 0.000001930 0.000000178 0.000001796 37 1 0.000002547 -0.000000039 0.000000694 38 1 0.000003224 -0.000000658 -0.000000301 39 1 0.000001325 -0.000000869 -0.000001981 40 1 0.000000619 -0.000000398 -0.000000956 41 1 -0.000002004 0.000000032 -0.000000957 42 1 -0.000003270 0.000000555 0.000000102 43 1 -0.000002365 0.000000785 0.000001359 44 1 0.000000403 0.000000306 0.000000995 45 1 0.000000647 -0.000000243 0.000000356 46 1 -0.000001287 0.000000403 0.000000318 47 1 -0.000001339 0.000000718 0.000001294 48 1 -0.000001852 0.000000601 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003401 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001700 RMS 0.000000312 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.83D-10 DEPred=-4.48D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.78D-04 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00280 0.00315 0.00398 0.00708 Eigenvalues --- 0.00932 0.01003 0.01251 0.01395 0.01607 Eigenvalues --- 0.01641 0.01816 0.01896 0.02045 0.02047 Eigenvalues --- 0.02122 0.02130 0.02145 0.02173 0.02177 Eigenvalues --- 0.02199 0.02208 0.02210 0.02213 0.02231 Eigenvalues --- 0.02240 0.02247 0.02252 0.02262 0.02374 Eigenvalues --- 0.02453 0.02591 0.02685 0.03382 0.04543 Eigenvalues --- 0.04626 0.05067 0.05086 0.05454 0.05597 Eigenvalues --- 0.05628 0.05922 0.06570 0.06865 0.06960 Eigenvalues --- 0.07322 0.08207 0.08912 0.09565 0.12608 Eigenvalues --- 0.15100 0.15605 0.15739 0.15982 0.15992 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16017 0.16051 0.16094 0.16569 0.17062 Eigenvalues --- 0.19395 0.19917 0.21079 0.22039 0.22201 Eigenvalues --- 0.22931 0.23179 0.23207 0.23621 0.23838 Eigenvalues --- 0.24060 0.24257 0.24645 0.24975 0.24989 Eigenvalues --- 0.25007 0.25073 0.25328 0.25942 0.27030 Eigenvalues --- 0.29208 0.29376 0.29760 0.30070 0.31894 Eigenvalues --- 0.32917 0.33754 0.34320 0.34472 0.34551 Eigenvalues --- 0.34598 0.34736 0.34816 0.35268 0.35396 Eigenvalues --- 0.35411 0.35441 0.35489 0.35522 0.35596 Eigenvalues --- 0.35804 0.35894 0.35983 0.36501 0.37043 Eigenvalues --- 0.38606 0.40891 0.41475 0.42211 0.42294 Eigenvalues --- 0.42968 0.43726 0.45190 0.45660 0.45959 Eigenvalues --- 0.46351 0.46704 0.46898 0.47148 0.47405 Eigenvalues --- 0.47974 0.48747 0.48983 0.50265 0.51695 Eigenvalues --- 0.51871 0.53245 0.53734 0.55061 0.58880 Eigenvalues --- 0.62686 0.66049 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.03823160D-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= 1.79798586D-03 Quartic linear search produced a step of 0.04095. Iteration 1 RMS(Cart)= 0.00004345 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23565 -0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57074 -0.00000 -0.00000 -0.00000 -0.00000 2.57074 R4 2.54791 -0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66564 -0.00000 -0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 -0.00000 -0.00000 -0.00000 -0.00000 1.84134 R7 2.56783 0.00000 0.00000 0.00000 0.00000 2.56784 R8 2.54947 -0.00000 -0.00000 -0.00000 -0.00000 2.54947 R9 2.73296 -0.00000 0.00000 0.00000 0.00000 2.73296 R10 2.50727 0.00000 -0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 -0.00000 -0.00000 -0.00000 -0.00000 2.56868 R12 2.50096 0.00000 0.00000 -0.00000 -0.00000 2.50096 R13 2.47056 0.00000 -0.00000 -0.00000 -0.00000 2.47056 R14 2.60593 -0.00000 -0.00000 -0.00000 -0.00000 2.60593 R15 2.20974 -0.00000 -0.00000 -0.00000 -0.00000 2.20974 R16 2.04378 0.00000 0.00000 0.00000 0.00000 2.04378 R17 2.04432 0.00000 0.00000 -0.00000 0.00000 2.04432 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06322 -0.00000 0.00000 0.00000 0.00000 2.06322 R20 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R21 2.95493 -0.00000 0.00000 -0.00000 -0.00000 2.95493 R22 2.87133 0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88751 0.00000 -0.00000 0.00000 -0.00000 2.88751 R24 2.83527 0.00000 -0.00000 0.00000 0.00000 2.83527 R25 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R26 2.06468 0.00000 -0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76575 -0.00000 -0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 -0.00000 0.00000 -0.00000 -0.00000 2.69021 R33 2.65386 -0.00000 -0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 0.00000 0.00000 0.00000 0.00000 2.65263 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R37 2.65437 0.00000 -0.00000 0.00000 0.00000 2.65437 R38 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R39 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R40 2.61691 -0.00000 -0.00000 -0.00000 -0.00000 2.61691 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 -0.00000 -0.00000 -0.00000 -0.00000 2.63759 R44 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04575 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R47 2.62022 -0.00000 -0.00000 -0.00000 -0.00000 2.62022 R48 2.62847 -0.00000 0.00000 0.00000 0.00000 2.62847 R49 2.04795 0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 -0.00000 -0.00000 -0.00000 -0.00000 2.61755 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55998 0.00000 -0.00000 0.00000 0.00000 1.55998 A2 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A3 1.91533 -0.00000 -0.00000 -0.00000 -0.00000 1.91533 A4 2.12345 0.00000 -0.00000 0.00000 0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 0.00000 0.00000 0.00000 0.00000 1.77516 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95382 -0.00000 0.00000 -0.00000 -0.00000 1.95382 A9 2.02275 -0.00000 -0.00000 -0.00000 -0.00000 2.02275 A10 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A11 2.14674 0.00000 0.00000 0.00000 0.00000 2.14675 A12 1.93238 0.00000 -0.00000 0.00000 0.00000 1.93238 A13 2.13579 -0.00000 0.00000 0.00000 0.00000 2.13579 A14 2.21485 -0.00000 -0.00000 -0.00000 -0.00000 2.21485 A15 1.96926 0.00000 -0.00000 0.00000 0.00000 1.96927 A16 1.87555 -0.00000 0.00000 -0.00000 -0.00000 1.87554 A17 1.88748 0.00000 -0.00000 0.00000 0.00000 1.88748 A18 1.93376 -0.00000 0.00000 -0.00000 -0.00000 1.93376 A19 1.90465 -0.00000 0.00000 0.00000 0.00000 1.90465 A20 1.89104 0.00000 0.00000 0.00000 0.00000 1.89104 A21 1.91602 0.00000 -0.00000 0.00000 0.00000 1.91602 A22 1.92645 -0.00000 -0.00000 -0.00001 -0.00001 1.92644 A23 1.86509 0.00000 0.00000 0.00000 0.00000 1.86509 A24 1.90173 0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92801 -0.00000 -0.00000 -0.00000 -0.00000 1.92801 A26 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A27 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A28 1.92495 -0.00000 -0.00000 -0.00000 -0.00000 1.92494 A29 1.87952 0.00000 0.00000 0.00000 0.00000 1.87952 A30 1.92356 0.00000 0.00000 0.00000 0.00000 1.92356 A31 1.90456 -0.00000 0.00000 0.00000 0.00000 1.90456 A32 1.88914 0.00000 0.00000 0.00000 0.00000 1.88914 A33 1.92572 -0.00000 -0.00000 -0.00000 -0.00000 1.92572 A34 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A35 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A36 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A37 1.89114 0.00000 -0.00000 -0.00000 -0.00000 1.89114 A38 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A39 1.98746 0.00000 0.00000 -0.00000 -0.00000 1.98746 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15400 -0.00000 -0.00000 -0.00001 -0.00001 2.15400 A42 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A43 2.10152 0.00000 0.00000 0.00000 0.00000 2.10152 A44 2.24939 -0.00000 -0.00000 -0.00000 -0.00000 2.24939 A45 1.99133 0.00000 0.00000 0.00000 0.00000 1.99133 A46 2.08864 0.00000 -0.00000 -0.00000 -0.00000 2.08864 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A50 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 A51 2.11123 0.00000 -0.00000 -0.00000 -0.00000 2.11123 A52 2.09715 -0.00000 -0.00000 -0.00000 -0.00000 2.09715 A53 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A54 2.09220 -0.00000 -0.00000 -0.00000 -0.00000 2.09220 A55 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A56 2.09099 -0.00000 -0.00000 0.00000 -0.00000 2.09099 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09765 -0.00000 -0.00000 -0.00000 -0.00000 2.09764 A59 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A60 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A61 2.09080 -0.00000 -0.00000 -0.00000 -0.00000 2.09080 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.11073 -0.00000 -0.00000 -0.00000 -0.00000 2.11073 A64 2.08075 0.00000 -0.00000 -0.00000 -0.00000 2.08075 A65 2.09168 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10611 0.00000 -0.00000 0.00000 0.00000 2.10611 A67 2.13513 -0.00000 -0.00000 -0.00000 -0.00000 2.13513 A68 2.04171 -0.00000 0.00000 0.00000 0.00000 2.04171 A69 2.09225 -0.00000 -0.00000 -0.00000 -0.00000 2.09225 A70 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A71 2.10100 0.00000 -0.00000 0.00000 0.00000 2.10100 A72 2.06895 0.00000 -0.00000 -0.00000 -0.00000 2.06895 A73 2.07487 0.00000 -0.00000 0.00000 0.00000 2.07487 A74 2.13936 -0.00000 0.00000 0.00000 0.00000 2.13936 A75 2.06174 0.00000 -0.00000 -0.00000 -0.00000 2.06174 A76 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A77 2.12009 -0.00000 -0.00000 -0.00000 -0.00000 2.12009 A78 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A79 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A80 2.08324 -0.00000 -0.00000 -0.00000 -0.00000 2.08324 A81 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A82 2.05472 0.00000 0.00000 0.00000 0.00000 2.05473 A83 2.15136 0.00000 -0.00000 -0.00000 -0.00000 2.15136 A84 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 A85 3.14167 0.00000 0.00000 0.00001 0.00001 3.14168 D1 0.00032 0.00000 -0.00000 0.00001 0.00000 0.00032 D2 3.13696 0.00000 0.00000 0.00001 0.00001 3.13698 D3 0.00466 -0.00000 0.00000 -0.00001 -0.00001 0.00465 D4 -3.12172 -0.00000 0.00000 0.00000 0.00000 -3.12172 D5 1.23602 0.00000 0.00000 0.00000 0.00000 1.23602 D6 -0.86061 0.00000 0.00000 0.00000 0.00000 -0.86060 D7 -2.95591 -0.00000 -0.00000 0.00000 0.00000 -2.95590 D8 0.01021 -0.00000 0.00000 -0.00001 -0.00001 0.01020 D9 3.04146 -0.00000 -0.00000 -0.00002 -0.00002 3.04143 D10 -0.01250 0.00000 -0.00000 0.00002 0.00002 -0.01248 D11 -3.13603 -0.00000 0.00000 0.00001 0.00001 -3.13603 D12 -3.03448 0.00000 0.00000 0.00004 0.00004 -3.03444 D13 0.12517 0.00000 0.00000 0.00002 0.00002 0.12520 D14 -1.34079 0.00000 0.00000 0.00001 0.00001 -1.34078 D15 2.80561 0.00000 0.00000 0.00001 0.00001 2.80563 D16 0.76765 0.00000 0.00000 0.00001 0.00001 0.76767 D17 1.66846 -0.00000 0.00000 -0.00001 -0.00001 1.66845 D18 -0.46833 -0.00000 0.00000 -0.00000 -0.00000 -0.46833 D19 -2.50629 -0.00000 0.00000 -0.00000 -0.00000 -2.50629 D20 -0.00511 -0.00000 0.00000 -0.00001 -0.00001 -0.00512 D21 3.12647 0.00000 0.00000 0.00001 0.00001 3.12648 D22 -0.00198 0.00000 -0.00000 0.00002 0.00002 -0.00196 D23 -3.13335 0.00000 -0.00000 0.00001 0.00001 -3.13335 D24 0.00856 -0.00000 0.00000 -0.00002 -0.00002 0.00854 D25 3.13108 -0.00000 0.00000 -0.00001 -0.00001 3.13107 D26 -0.00523 -0.00000 0.00000 -0.00000 0.00000 -0.00523 D27 3.14135 -0.00000 -0.00000 -0.00001 -0.00001 3.14134 D28 0.00902 -0.00000 0.00000 -0.00001 -0.00001 0.00901 D29 -3.13965 -0.00000 -0.00000 -0.00000 -0.00000 -3.13965 D30 1.22780 0.00000 0.00000 0.00001 0.00001 1.22782 D31 -2.94379 -0.00000 0.00000 0.00001 0.00001 -2.94378 D32 -0.82464 0.00000 0.00000 0.00001 0.00001 -0.82463 D33 -2.95157 0.00000 0.00000 0.00001 0.00001 -2.95156 D34 -0.83998 -0.00000 0.00000 0.00000 0.00000 -0.83997 D35 1.27917 -0.00000 0.00000 0.00001 0.00001 1.27918 D36 -0.87081 0.00000 0.00000 0.00001 0.00001 -0.87080 D37 1.24078 -0.00000 0.00000 0.00000 0.00000 1.24078 D38 -2.92326 -0.00000 0.00000 0.00001 0.00001 -2.92325 D39 -0.99642 -0.00000 0.00000 0.00002 0.00002 -0.99640 D40 1.14299 -0.00000 0.00000 0.00001 0.00001 1.14301 D41 -3.08217 -0.00000 0.00000 0.00001 0.00002 -3.08215 D42 -3.10162 0.00000 0.00000 0.00002 0.00002 -3.10160 D43 -0.96221 0.00000 0.00000 0.00001 0.00002 -0.96219 D44 1.09582 -0.00000 0.00000 0.00002 0.00002 1.09583 D45 1.06150 0.00000 0.00000 0.00002 0.00002 1.06152 D46 -3.08227 0.00000 0.00000 0.00002 0.00002 -3.08225 D47 -1.02425 0.00000 0.00000 0.00002 0.00002 -1.02423 D48 0.02295 -0.00000 -0.00000 -0.00001 -0.00002 0.02294 D49 -3.09485 -0.00000 -0.00000 -0.00000 -0.00000 -3.09486 D50 2.10648 0.00000 -0.00000 -0.00001 -0.00001 2.10646 D51 -1.01133 0.00000 -0.00000 -0.00000 -0.00000 -1.01133 D52 -2.07230 0.00000 -0.00000 -0.00001 -0.00001 -2.07231 D53 1.09308 0.00000 -0.00000 0.00000 0.00000 1.09308 D54 1.02195 -0.00000 0.00000 0.00001 0.00001 1.02196 D55 3.11826 -0.00000 0.00000 0.00001 0.00001 3.11827 D56 -1.07099 -0.00000 0.00000 0.00001 0.00001 -1.07098 D57 -1.11827 0.00000 0.00000 0.00002 0.00002 -1.11825 D58 0.97804 0.00000 0.00000 0.00002 0.00002 0.97806 D59 3.07197 0.00000 0.00000 0.00002 0.00002 3.07199 D60 3.09271 -0.00000 0.00000 0.00001 0.00002 3.09273 D61 -1.09417 -0.00000 0.00000 0.00001 0.00001 -1.09415 D62 0.99977 0.00000 0.00000 0.00002 0.00002 0.99979 D63 2.28043 -0.00000 -0.00000 -0.00004 -0.00004 2.28038 D64 -0.86659 -0.00000 -0.00000 -0.00003 -0.00003 -0.86662 D65 -1.85328 -0.00000 -0.00000 -0.00004 -0.00005 -1.85333 D66 1.28289 -0.00000 -0.00000 -0.00003 -0.00004 1.28285 D67 0.22833 -0.00000 -0.00000 -0.00004 -0.00004 0.22829 D68 -2.91869 -0.00000 -0.00000 -0.00003 -0.00003 -2.91872 D69 -0.00866 0.00000 -0.00000 0.00001 0.00001 -0.00865 D70 3.14055 0.00000 -0.00000 0.00000 0.00000 3.14056 D71 3.11608 0.00000 -0.00000 -0.00000 -0.00000 3.11608 D72 -0.01790 -0.00000 -0.00000 -0.00001 -0.00001 -0.01790 D73 3.00552 -0.00000 -0.00000 -0.00002 -0.00003 3.00549 D74 -0.13613 -0.00000 -0.00000 -0.00002 -0.00002 -0.13615 D75 -0.14408 -0.00000 -0.00000 -0.00002 -0.00002 -0.14410 D76 2.99746 -0.00000 -0.00000 -0.00001 -0.00002 2.99744 D77 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D78 -0.01541 -0.00000 -0.00000 -0.00000 -0.00000 -0.01541 D79 -0.00405 -0.00000 -0.00000 -0.00000 -0.00000 -0.00405 D80 3.12624 -0.00000 -0.00000 -0.00000 -0.00000 3.12623 D81 -3.13885 0.00000 -0.00000 -0.00000 -0.00000 -3.13885 D82 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D83 0.00269 0.00000 0.00000 0.00000 0.00000 0.00270 D84 3.13816 0.00000 0.00000 0.00000 0.00000 3.13816 D85 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D86 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D87 -3.12770 0.00000 0.00000 0.00000 0.00000 -3.12770 D88 0.00858 0.00000 0.00000 0.00000 0.00000 0.00858 D89 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D90 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D91 0.00338 -0.00000 0.00000 0.00000 0.00000 0.00339 D92 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D93 -3.14102 0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00253 -0.00000 -0.00000 -0.00000 -0.00000 0.00253 D95 -0.00133 0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D97 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D98 -3.13547 -0.00000 -0.00000 -0.00000 -0.00000 -3.13547 D99 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D100 0.00415 0.00000 -0.00000 -0.00000 -0.00000 0.00415 D101 -3.12487 0.00000 0.00000 0.00001 0.00001 -3.12487 D102 0.01462 0.00000 0.00000 0.00001 0.00001 0.01463 D103 -0.00583 0.00000 -0.00000 -0.00000 -0.00000 -0.00584 D104 3.13366 0.00000 -0.00000 -0.00000 -0.00000 3.13366 D105 0.00867 -0.00000 -0.00000 -0.00001 -0.00001 0.00867 D106 3.12439 -0.00000 -0.00000 -0.00001 -0.00001 3.12438 D107 -3.10996 0.00000 0.00000 0.00001 0.00001 -3.10996 D108 0.00575 0.00000 0.00000 0.00000 0.00000 0.00576 D109 -3.14118 -0.00000 0.00000 -0.00000 -0.00000 -3.14118 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D112 -3.13825 -0.00000 -0.00000 -0.00000 -0.00000 -3.13825 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D115 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 D117 -0.00396 0.00000 -0.00000 0.00000 0.00000 -0.00396 D118 3.13258 0.00000 0.00000 0.00000 0.00000 3.13258 D119 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D121 3.11519 -0.00000 -0.00000 -0.00000 -0.00000 3.11519 D122 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D123 -0.02145 -0.00000 -0.00000 -0.00000 -0.00000 -0.02146 D124 -3.13747 -0.00000 -0.00000 -0.00000 -0.00000 -3.13748 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.231339D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891130 8.115930 6.734974 2 9 0 -1.791928 10.949532 2.997484 3 9 0 2.396701 9.334821 -0.053878 4 8 0 1.184686 8.322971 4.473230 5 7 0 1.085241 11.292198 4.953862 6 7 0 2.378187 11.061285 5.302310 7 7 0 2.196524 12.988701 4.104253 8 7 0 -0.464645 7.305135 6.527849 9 7 0 3.549000 3.960061 12.091080 10 6 0 2.992007 12.110097 4.769776 11 6 0 1.002960 12.432806 4.238060 12 6 0 0.042642 10.326428 5.221873 13 6 0 0.056773 9.134126 4.229060 14 6 0 -1.257976 8.307098 4.409498 15 6 0 -1.271868 7.084603 3.492920 16 6 0 -1.414219 7.883912 5.840438 17 6 0 -2.157691 7.385990 8.099155 18 6 0 -0.862720 7.018638 7.816686 19 6 0 2.796318 4.481743 11.363970 20 6 0 0.072678 6.369830 8.736535 21 6 0 -0.237554 6.209250 10.096756 22 6 0 0.648465 5.590858 10.960704 23 6 0 1.879786 5.116801 10.478924 24 6 0 2.202797 5.274188 9.122390 25 6 0 1.306850 5.893487 8.267145 26 6 0 0.175054 9.634661 2.799310 27 6 0 1.247650 9.245841 1.995267 28 6 0 1.349921 9.728330 0.699317 29 6 0 0.419739 10.598166 0.150962 30 6 0 -0.650843 10.998363 0.943661 31 6 0 -0.750683 10.514566 2.237726 32 1 0 4.059528 12.246495 4.876919 33 1 0 0.063305 12.812909 3.860072 34 1 0 1.017377 7.871924 5.320587 35 1 0 -2.098674 8.958472 4.151173 36 1 0 -2.714957 7.256049 9.015647 37 1 0 -1.178819 6.581090 10.488945 38 1 0 0.399175 5.474495 12.009901 39 1 0 3.153099 4.908105 8.748588 40 1 0 1.554706 6.009696 7.217738 41 1 0 1.996447 8.570150 2.388565 42 1 0 0.534615 10.953877 -0.866260 43 1 0 -1.404764 11.683099 0.572617 44 1 0 -0.911940 10.854675 5.179712 45 1 0 0.181942 9.948372 6.237376 46 1 0 -0.411249 6.444397 3.700784 47 1 0 -2.182474 6.500323 3.642473 48 1 0 -1.229398 7.388463 2.443827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817299 0.000000 3 F 8.691108 5.427957 0.000000 4 O 4.665900 4.235195 4.794531 0.000000 5 N 5.391898 3.496132 5.534321 3.009519 0.000000 6 N 6.204300 4.765981 5.627590 3.100030 1.358840 7 N 7.519894 4.614206 5.539040 4.788423 2.198842 8 N 2.566733 5.244692 7.458288 2.824490 4.558098 9 N 9.350636 12.651945 13.331011 9.091568 10.524744 10 C 7.377443 5.232013 5.596801 4.206741 2.082930 11 C 6.327237 3.398608 5.473642 4.120567 1.349121 12 C 3.972756 2.949884 5.861606 2.424576 1.446221 13 C 4.000807 2.868829 4.884578 1.410595 2.498072 14 C 2.848082 3.043247 5.859574 2.443545 3.833775 15 C 3.767832 3.931106 5.576885 2.920482 5.039263 16 C 1.742209 4.197986 7.167371 2.969232 4.318534 17 C 1.712231 6.233752 9.540040 5.019636 5.972264 18 C 2.547273 6.288089 8.828040 4.131809 5.500330 19 C 8.184252 11.527463 12.412869 8.052000 9.507869 20 C 3.979858 7.575430 9.563661 4.819449 6.289961 21 C 4.688120 8.676751 10.942754 6.173705 7.350885 22 C 6.063128 9.903726 11.764123 7.059695 8.293263 23 C 6.765617 10.172226 11.357764 6.843322 8.324250 24 C 6.302646 9.256448 10.036445 5.652107 7.405539 25 C 4.990976 7.933180 9.070280 4.506785 6.338221 26 C 5.215120 2.374274 3.628540 2.354122 2.866699 27 C 6.393044 3.625746 2.351007 2.644986 3.601005 28 C 7.550860 4.079721 1.348295 4.030478 4.540582 29 C 7.776410 3.621825 2.355076 4.944052 4.898205 30 C 6.845919 2.350032 3.612476 4.794240 4.379730 31 C 5.528128 1.360374 4.068080 3.680518 3.369380 32 H 8.296118 6.281236 5.962851 4.880750 3.124577 33 H 6.249428 2.767331 5.732437 4.668297 2.133844 34 H 4.163706 4.770815 5.738247 0.974398 3.440548 35 H 2.830882 2.321510 6.167048 3.359766 4.028387 36 H 2.443748 7.121242 10.616338 6.081044 6.872417 37 H 4.402277 8.693743 11.468151 6.693962 7.612992 38 H 6.754861 10.770359 12.822909 8.095200 9.170826 39 H 7.132846 9.696770 9.881870 5.815037 7.709256 40 H 4.943150 7.308384 8.040013 3.608390 5.766313 41 H 6.556370 4.514868 2.590454 2.250752 3.849752 42 H 8.807294 4.510138 2.597820 5.987855 5.855892 43 H 7.273831 2.562811 4.511988 5.762854 5.054526 44 H 3.719779 2.354888 6.375542 3.362214 2.056980 45 H 3.612370 3.923695 6.697871 2.599929 2.066211 46 H 4.260298 4.764153 5.507869 2.583161 5.225980 47 H 3.560328 4.512649 6.531939 3.917903 5.946408 48 H 4.658809 3.647491 4.814087 3.289313 5.186230 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867475 6.727449 0.000000 9 N 9.893715 12.129919 7.632064 0.000000 10 C 1.326790 1.359286 6.174700 10.969723 0.000000 11 C 2.214711 1.323449 5.804310 11.829609 2.084027 12 C 2.449746 3.602219 3.330334 10.000559 3.476294 13 C 3.202308 4.410427 2.983540 10.038822 4.214780 14 C 4.648048 5.826162 2.474008 10.050396 5.714452 15 C 5.693048 6.874725 3.148180 10.340788 6.713164 16 C 4.976709 6.489274 1.307366 8.893856 6.198531 17 C 6.473355 8.143021 2.311265 7.761364 7.740887 18 C 5.759215 7.666993 1.379001 6.862114 7.075699 19 C 8.955945 11.199624 6.480239 1.169347 10.085310 20 C 6.254521 8.353335 2.458008 5.398590 7.563618 21 C 7.305550 9.369940 3.740271 4.834684 8.580604 22 C 8.058222 10.204680 4.881389 3.514306 9.290869 23 C 7.898267 10.134276 5.088827 2.592946 9.096020 24 C 6.936445 9.203013 4.239296 3.514586 8.142343 25 C 6.053441 8.274252 2.855888 4.836099 7.329228 26 C 3.626853 4.127808 4.442736 11.398315 4.236241 27 C 3.938335 4.399680 5.219444 11.625882 4.352544 28 C 4.901188 4.789608 6.567823 12.956895 4.993785 29 C 5.530495 4.949761 7.231243 14.015104 5.498721 30 C 5.308182 4.696625 6.697593 13.836233 5.398653 31 C 4.413661 4.276832 5.365391 12.591163 4.792152 32 H 2.100616 2.149108 6.900055 10.998625 1.081520 33 H 3.241437 2.154333 6.142584 12.580639 3.146236 34 H 3.467588 5.389923 1.993770 8.218963 4.707936 35 H 5.078309 5.890133 3.324480 10.950912 6.019172 36 H 7.362664 9.005983 3.354915 7.717447 8.611541 37 H 7.721763 9.654776 4.089568 5.638165 8.981904 38 H 8.951005 11.054095 5.843828 3.495926 10.157431 39 H 7.094995 9.369147 4.874988 3.496824 8.229555 40 H 5.464937 7.668913 2.496374 5.650458 6.728539 41 H 3.852453 4.744177 4.979047 10.853670 4.380928 42 H 6.439064 5.622140 8.305702 15.029725 6.256238 43 H 6.088298 5.210214 7.450851 14.726170 6.093444 44 H 3.298887 3.920871 3.823190 10.733252 4.121278 45 H 2.633708 4.225205 2.736632 9.025675 3.837104 46 H 5.626855 7.056287 2.955675 9.604820 6.695151 47 H 6.660109 7.841422 3.453121 10.520536 7.714636 48 H 5.888567 6.771752 4.155843 11.298519 6.747156 11 12 13 14 15 11 C 0.000000 12 C 2.515339 0.000000 13 C 3.431712 1.551600 0.000000 14 C 4.707727 2.535598 1.563681 0.000000 15 C 5.859467 3.902133 2.551025 1.528005 0.000000 16 C 5.394702 2.910490 2.514635 1.500363 2.483949 17 C 7.097050 4.665446 4.789307 3.907876 4.700311 18 C 6.752817 4.300489 4.265186 3.664053 4.343582 19 C 10.826548 8.914507 8.947442 8.912650 9.234633 20 C 7.606667 5.292298 5.287619 4.924114 5.460239 21 C 8.636889 6.387029 6.562879 6.147123 6.741417 22 C 9.598535 7.465040 7.630195 7.343757 7.854092 23 C 9.656145 7.625739 7.650037 7.540655 7.912612 24 C 8.748834 6.738355 6.591602 6.586869 6.858705 25 C 7.686909 5.524751 5.326402 5.223533 5.555337 26 C 3.253467 2.522873 1.519444 2.531542 3.012884 27 C 3.904707 3.609806 2.533871 3.603875 3.641686 28 C 4.467357 4.745547 3.805837 4.752523 4.654812 29 C 4.517789 5.092169 4.348108 5.118481 5.135692 30 C 3.955472 4.385831 3.843169 4.429847 4.711890 31 C 3.279671 3.093524 2.554019 3.137970 3.689416 32 H 3.128172 4.465537 5.111615 6.634244 7.548798 33 H 1.081806 2.835051 3.697248 4.727577 5.893298 34 H 4.687614 2.642810 1.925447 2.489316 3.033296 35 H 4.658184 2.757342 2.163994 1.094437 2.151346 36 H 7.965367 5.605738 5.841325 4.944098 5.710729 37 H 8.836080 6.577352 6.872469 6.320209 7.014738 38 H 10.449123 8.351389 8.605325 8.278642 8.827446 39 H 9.032668 7.174321 6.919004 7.059635 7.206908 40 H 7.102059 4.990389 4.575812 4.590800 4.797834 41 H 4.396336 3.863872 2.732733 3.839875 3.756105 42 H 5.334854 6.140122 5.431585 6.168667 6.102221 43 H 4.449120 5.054812 4.690729 5.112787 5.449036 44 H 2.654063 1.091811 2.191446 2.683864 4.145873 45 H 3.292985 1.092509 2.170713 2.847505 4.224544 46 H 6.176545 4.194031 2.780784 2.165382 1.092582 47 H 6.759887 4.699438 3.506454 2.169667 1.092224 48 H 5.800698 4.238781 2.808671 2.169924 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605745 5.692769 0.000000 20 C 3.590360 2.532465 1.463572 4.229244 0.000000 21 C 4.722846 3.010324 2.498932 3.714094 1.404361 22 C 5.977448 4.391523 3.769229 2.450720 2.425955 23 C 6.326367 5.207085 4.269173 1.423600 2.805644 24 C 5.537569 4.951825 3.761032 2.450494 2.426257 25 C 4.153904 3.776087 2.485138 3.715086 1.403713 26 C 3.852190 6.211809 5.752791 10.333295 6.776447 27 C 4.870907 7.232761 6.580502 10.623917 7.422715 28 C 6.121558 8.517481 7.930646 11.973035 8.803848 29 C 6.565114 8.951814 8.556929 12.991933 9.576604 30 C 5.853288 8.156036 7.944908 12.764486 9.092617 31 C 4.510006 6.791465 6.584744 11.500630 7.751856 32 H 7.065579 8.524149 7.758945 10.196515 8.082500 33 H 5.513614 7.235613 7.077138 11.540632 8.080423 34 H 2.486573 4.247072 3.239346 7.154050 3.849343 35 H 2.115840 4.250029 4.327415 9.799311 5.695734 36 H 3.488278 1.080458 2.219157 6.601935 2.938401 37 H 4.833360 2.705023 2.726231 4.579808 2.163750 38 H 6.867020 5.048298 4.643254 2.673776 3.409274 39 H 6.178443 5.896284 4.631371 2.673818 3.409660 40 H 3.771492 4.056226 2.687126 4.589933 2.152405 41 H 4.900918 7.160303 6.328232 9.895088 6.988492 42 H 7.629053 10.017834 9.634947 14.020783 10.650847 43 H 6.494910 8.699472 8.632934 13.636786 9.852067 44 H 3.084523 4.701789 4.655237 9.623435 5.808123 45 H 2.639561 3.937753 3.488392 7.937315 4.366199 46 H 2.766997 4.825176 4.180219 8.536095 5.059500 47 H 2.708428 4.543900 4.408452 9.406622 5.572450 48 H 3.437528 5.731010 5.398040 10.209034 6.506243 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403314 0.000000 25 C 2.415029 2.789321 2.413185 1.384809 0.000000 26 C 8.071951 9.120570 9.071584 7.943979 6.721203 27 C 8.778430 9.700360 9.456268 8.214756 7.111838 28 C 10.159520 11.086332 10.825325 9.566343 8.484096 29 C 10.890979 11.915367 11.783204 10.583504 9.423025 30 C 10.338547 11.457332 11.485560 10.382728 9.139242 31 C 8.975711 10.113894 10.196694 9.142385 7.870305 32 H 9.064212 9.640814 9.325571 8.371651 7.709188 33 H 9.088182 10.144920 10.312074 9.439371 8.297415 34 H 5.210674 6.095102 5.911251 4.754698 3.560928 35 H 6.809695 8.078200 8.403988 7.535887 6.158974 36 H 2.898639 4.227141 5.275342 5.303157 4.311817 37 H 1.085383 2.131217 3.391063 3.874377 3.404078 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873821 3.396803 2.142123 1.084524 41 H 8.365454 9.174683 8.797337 7.500023 6.495981 42 H 11.970608 12.986609 12.829425 11.610978 10.470100 43 H 11.046928 12.216526 12.330428 11.277733 10.003911 44 H 6.797947 7.972610 8.294491 7.509203 6.250493 45 H 5.389974 6.443245 6.649622 5.852790 4.671988 46 H 6.402650 7.386336 7.276987 6.131593 4.909890 47 H 6.747236 7.899230 8.071750 7.124850 5.825051 48 H 7.806512 8.904771 8.910121 7.800854 6.525224 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828774 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382382 1.390925 0.000000 31 C 1.395206 2.379450 2.719818 2.394047 1.385147 32 H 5.121257 5.021404 5.579917 6.188677 6.262263 33 H 3.352456 4.195728 4.600041 4.334700 3.508281 34 H 3.189606 3.605334 4.991289 5.874912 5.631613 35 H 2.730311 3.991039 4.939716 5.003267 4.067616 36 H 7.256225 8.303449 9.581062 9.978913 9.133589 37 H 8.383779 9.226658 10.589450 11.205631 10.531073 38 H 10.109015 10.734796 12.121400 12.918470 12.412789 39 H 8.161066 8.249487 9.553888 10.666172 10.605569 40 H 5.879312 6.151514 7.507329 8.501854 8.313560 41 H 2.149272 1.082562 2.147774 3.406718 3.871965 42 H 3.912291 3.407953 2.148889 1.083729 2.164048 43 H 3.413222 3.872913 3.380157 2.164181 1.083944 44 H 2.887266 4.170476 5.143794 5.208406 4.246522 45 H 3.452355 4.429985 5.664158 6.125619 5.460717 46 H 3.366629 3.675435 4.784845 5.526805 5.328953 47 H 4.011600 4.692217 5.617829 5.979505 5.464599 48 H 2.672875 3.128390 3.895019 4.275403 3.951784 31 32 33 34 35 31 C 0.000000 32 H 5.753524 0.000000 33 H 2.928644 4.162283 0.000000 34 H 4.428727 5.346812 5.239913 0.000000 35 H 2.810655 7.018636 4.428947 3.501127 0.000000 36 H 7.772806 9.376954 8.073251 5.288014 5.190488 37 H 9.150855 9.541065 9.182613 5.762070 6.831210 38 H 11.055310 10.494646 10.972002 7.132794 8.951925 39 H 9.437332 8.346460 9.794403 5.009663 8.069871 40 H 7.099943 7.116968 7.731875 2.712157 5.607699 41 H 3.369010 4.895276 4.889108 3.169046 4.475220 42 H 3.388173 6.861485 5.100622 6.928822 6.007535 43 H 2.136792 6.978747 3.773467 6.552484 4.550952 44 H 2.965967 5.171493 2.554845 3.555125 2.462076 45 H 4.145788 4.708278 3.724409 2.418696 3.245513 46 H 4.338436 7.418590 6.388154 2.588932 3.061181 47 H 4.487481 8.573501 6.703701 3.864763 2.511632 48 H 3.169253 7.582424 5.753385 3.682049 2.477014 36 37 38 39 40 36 H 0.000000 37 H 2.232912 0.000000 38 H 4.673041 2.455184 0.000000 39 H 6.325998 4.959157 4.305933 0.000000 40 H 4.797489 4.301098 4.958479 2.472219 0.000000 41 H 8.236651 8.924956 10.232520 7.429557 5.483792 42 H 11.040188 12.288116 13.994195 11.655605 9.530820 43 H 9.622897 11.154152 13.138205 11.555136 9.225161 44 H 5.560160 6.820755 8.793000 8.038850 5.806179 45 H 4.833158 5.591609 7.306491 6.366966 4.284712 46 H 5.849242 6.832787 8.404697 6.367504 4.052519 47 H 5.452124 6.920117 8.816523 7.554860 5.195165 48 H 6.738935 8.085687 9.890668 8.068983 5.695829 41 42 43 44 45 41 H 0.000000 42 H 4.291036 0.000000 43 H 4.955437 2.522563 0.000000 44 H 4.633387 6.217407 4.706856 0.000000 45 H 4.472725 7.183110 6.133222 1.771049 0.000000 46 H 3.469545 6.487523 6.181950 4.678512 4.366236 47 H 4.829062 6.895316 6.073715 4.789336 4.920673 48 H 3.435915 5.174997 4.687865 4.427243 4.789157 46 47 48 46 H 0.000000 47 H 1.773066 0.000000 48 H 1.772166 1.770282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417119 0.0696950 0.0646265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8611967596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000007 0.000018 -0.000020 Rot= 1.000000 -0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2945 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3165 2675. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000887 0.000000319 0.000001750 2 9 -0.000001118 0.000000600 0.000001517 3 9 -0.000003398 0.000000270 -0.000000892 4 8 -0.000000158 0.000000268 -0.000000764 5 7 -0.000000408 0.000000556 0.000002182 6 7 0.000000468 -0.000000761 -0.000001968 7 7 -0.000000200 0.000000523 0.000000525 8 7 0.000000744 -0.000000353 0.000000416 9 7 0.000003004 -0.000001382 -0.000002158 10 6 0.000000686 -0.000000568 -0.000001521 11 6 0.000000366 -0.000001012 -0.000002135 12 6 0.000000417 0.000001629 0.000000695 13 6 -0.000001937 -0.000001270 -0.000000391 14 6 0.000000553 0.000001298 0.000000807 15 6 -0.000001511 0.000000072 0.000000689 16 6 -0.000000757 0.000000601 0.000001142 17 6 0.000001400 0.000000235 0.000001354 18 6 0.000001225 0.000000177 0.000000362 19 6 0.000002773 -0.000000802 -0.000002025 20 6 0.000001585 -0.000000235 -0.000000050 21 6 0.000002288 -0.000000330 0.000000048 22 6 0.000002548 -0.000000544 -0.000000435 23 6 0.000002221 -0.000000880 -0.000001002 24 6 0.000001628 -0.000000780 -0.000001418 25 6 0.000000831 -0.000000310 -0.000000824 26 6 -0.000001012 0.000000379 -0.000000130 27 6 -0.000002273 0.000000171 -0.000000268 28 6 -0.000001741 -0.000000034 -0.000001020 29 6 -0.000003014 0.000000606 0.000000462 30 6 -0.000002346 0.000000728 0.000000868 31 6 -0.000001290 0.000000408 0.000000607 32 1 0.000000374 -0.000000655 -0.000001674 33 1 -0.000000316 0.000000048 0.000000571 34 1 -0.000000309 -0.000000368 -0.000000243 35 1 -0.000000730 0.000000506 0.000001499 36 1 0.000001741 0.000000245 0.000001584 37 1 0.000002572 -0.000000160 0.000000682 38 1 0.000003246 -0.000000636 -0.000000336 39 1 0.000001200 -0.000000826 -0.000001957 40 1 0.000000571 -0.000000419 -0.000000932 41 1 -0.000001693 -0.000000186 -0.000000751 42 1 -0.000003158 0.000000548 0.000000033 43 1 -0.000002186 0.000000763 0.000001278 44 1 0.000000441 0.000000125 0.000001109 45 1 0.000000613 -0.000000321 0.000000274 46 1 -0.000001418 0.000000326 0.000000240 47 1 -0.000001429 0.000000724 0.000001310 48 1 -0.000001980 0.000000706 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001174 RMS 0.000000184 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -8.23D-11 DEPred=-1.23D-10 R= 6.68D-01 Trust test= 6.68D-01 RLast= 1.55D-04 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00270 0.00299 0.00387 0.00651 Eigenvalues --- 0.00924 0.00995 0.01267 0.01334 0.01550 Eigenvalues --- 0.01644 0.01818 0.01899 0.02039 0.02047 Eigenvalues --- 0.02121 0.02129 0.02144 0.02173 0.02179 Eigenvalues --- 0.02199 0.02208 0.02211 0.02214 0.02231 Eigenvalues --- 0.02241 0.02251 0.02253 0.02262 0.02414 Eigenvalues --- 0.02453 0.02618 0.03363 0.04236 0.04522 Eigenvalues --- 0.04699 0.05075 0.05093 0.05468 0.05591 Eigenvalues --- 0.05627 0.05931 0.06525 0.06920 0.06980 Eigenvalues --- 0.07379 0.08393 0.08921 0.09628 0.12581 Eigenvalues --- 0.15212 0.15612 0.15667 0.15980 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16008 Eigenvalues --- 0.16018 0.16072 0.16101 0.16585 0.17099 Eigenvalues --- 0.19389 0.19996 0.21236 0.21983 0.22235 Eigenvalues --- 0.22597 0.22962 0.23231 0.23606 0.23838 Eigenvalues --- 0.24125 0.24272 0.24653 0.24965 0.24991 Eigenvalues --- 0.25008 0.25139 0.25347 0.25942 0.26817 Eigenvalues --- 0.29115 0.29422 0.29983 0.30075 0.31994 Eigenvalues --- 0.32662 0.33754 0.34186 0.34468 0.34534 Eigenvalues --- 0.34598 0.34742 0.34764 0.35269 0.35397 Eigenvalues --- 0.35411 0.35446 0.35489 0.35528 0.35602 Eigenvalues --- 0.35809 0.35895 0.35987 0.36542 0.36918 Eigenvalues --- 0.38967 0.40671 0.41448 0.42172 0.42295 Eigenvalues --- 0.42981 0.43701 0.45199 0.45523 0.46001 Eigenvalues --- 0.46371 0.46719 0.46901 0.47152 0.47370 Eigenvalues --- 0.47978 0.48697 0.48880 0.50248 0.51466 Eigenvalues --- 0.51842 0.53378 0.53737 0.55210 0.58842 Eigenvalues --- 0.62598 0.65976 1.22428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.90276293D-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= 1.79010529D-03 Quartic linear search produced a step of -0.23064. Iteration 1 RMS(Cart)= 0.00001168 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 3.29230 -0.00000 -0.00000 -0.00000 -0.00000 3.29230 R2 3.23565 -0.00000 -0.00000 -0.00000 -0.00000 3.23565 R3 2.57074 0.00000 0.00000 -0.00000 -0.00000 2.57073 R4 2.54791 -0.00000 -0.00000 -0.00000 -0.00000 2.54791 R5 2.66564 0.00000 0.00000 -0.00000 0.00000 2.66564 R6 1.84134 0.00000 0.00000 0.00000 0.00000 1.84135 R7 2.56784 0.00000 -0.00000 0.00000 0.00000 2.56784 R8 2.54947 0.00000 0.00000 -0.00000 -0.00000 2.54947 R9 2.73296 -0.00000 -0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 0.00000 0.00000 -0.00000 0.00000 2.56868 R12 2.50096 0.00000 0.00000 0.00000 0.00000 2.50096 R13 2.47056 0.00000 0.00000 0.00000 0.00000 2.47056 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20974 0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.04378 0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04432 0.00000 -0.00000 0.00000 0.00000 2.04432 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06322 -0.00000 -0.00000 -0.00000 -0.00000 2.06322 R20 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R21 2.95493 -0.00000 0.00000 -0.00000 -0.00000 2.95493 R22 2.87133 0.00000 -0.00000 0.00000 0.00000 2.87133 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83527 -0.00000 -0.00000 0.00000 0.00000 2.83527 R25 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R28 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59910 0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76575 -0.00000 0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 0.00000 0.00000 -0.00000 -0.00000 2.69021 R33 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 -0.00000 -0.00000 0.00000 -0.00000 2.65263 R35 2.61428 0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05108 -0.00000 -0.00000 0.00000 0.00000 2.05108 R37 2.65437 0.00000 -0.00000 0.00000 0.00000 2.65437 R38 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R39 2.65188 0.00000 -0.00000 0.00000 0.00000 2.65188 R40 2.61691 0.00000 0.00000 -0.00000 0.00000 2.61691 R41 2.05000 -0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 -0.00000 0.00000 0.00000 2.04945 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63656 -0.00000 -0.00000 0.00000 0.00000 2.63656 R45 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62035 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62022 0.00000 0.00000 0.00000 0.00000 2.62022 R48 2.62847 0.00000 -0.00000 0.00000 0.00000 2.62847 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61755 -0.00000 0.00000 -0.00000 -0.00000 2.61755 R51 2.04836 -0.00000 -0.00000 0.00000 0.00000 2.04836 A1 1.55998 -0.00000 -0.00000 0.00000 0.00000 1.55998 A2 1.85399 0.00000 0.00000 -0.00000 -0.00000 1.85399 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12346 0.00000 -0.00000 0.00000 0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 0.00000 -0.00000 0.00000 0.00000 1.77516 A7 1.77908 0.00000 -0.00000 0.00000 0.00000 1.77909 A8 1.95382 -0.00000 0.00000 -0.00000 -0.00000 1.95382 A9 2.02275 -0.00000 0.00000 -0.00000 -0.00000 2.02275 A10 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A11 2.14675 0.00000 -0.00000 0.00000 0.00000 2.14675 A12 1.93238 -0.00000 -0.00000 0.00000 0.00000 1.93238 A13 2.13579 -0.00000 -0.00000 -0.00000 -0.00000 2.13579 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96927 0.00000 -0.00000 0.00000 0.00000 1.96927 A16 1.87554 -0.00000 0.00000 -0.00000 -0.00000 1.87554 A17 1.88748 0.00000 -0.00000 0.00000 0.00000 1.88749 A18 1.93376 0.00000 0.00000 -0.00000 -0.00000 1.93376 A19 1.90465 -0.00000 -0.00000 -0.00000 -0.00000 1.90465 A20 1.89104 -0.00000 -0.00000 -0.00000 -0.00000 1.89104 A21 1.91602 -0.00000 -0.00000 -0.00000 -0.00000 1.91602 A22 1.92644 0.00000 0.00000 -0.00000 -0.00000 1.92644 A23 1.86509 -0.00000 -0.00000 -0.00000 -0.00000 1.86509 A24 1.90173 -0.00000 -0.00000 0.00000 0.00000 1.90173 A25 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A26 1.92651 0.00000 -0.00000 0.00000 0.00000 1.92652 A27 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A28 1.92494 -0.00000 0.00000 -0.00000 -0.00000 1.92494 A29 1.87952 -0.00000 -0.00000 0.00000 0.00000 1.87953 A30 1.92356 -0.00000 -0.00000 -0.00000 -0.00000 1.92356 A31 1.90456 -0.00000 -0.00000 0.00000 -0.00000 1.90456 A32 1.88914 0.00000 -0.00000 -0.00000 -0.00000 1.88914 A33 1.92572 0.00000 0.00000 -0.00000 -0.00000 1.92572 A34 1.93203 -0.00000 -0.00000 -0.00000 -0.00000 1.93203 A35 1.93154 -0.00000 -0.00000 -0.00000 -0.00000 1.93154 A36 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A37 1.89114 0.00000 0.00000 -0.00000 0.00000 1.89114 A38 1.88865 0.00000 -0.00000 0.00000 0.00000 1.88865 A39 1.98746 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2.09635 A58 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A59 2.08919 -0.00000 -0.00000 -0.00000 -0.00000 2.08919 A60 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A61 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A62 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A63 2.11073 0.00000 0.00000 -0.00000 -0.00000 2.11073 A64 2.08075 0.00000 0.00000 0.00000 0.00000 2.08075 A65 2.09169 -0.00000 -0.00000 0.00000 -0.00000 2.09169 A66 2.10611 -0.00000 -0.00000 -0.00000 -0.00000 2.10611 A67 2.13513 0.00000 0.00000 -0.00000 0.00000 2.13513 A68 2.04171 0.00000 -0.00000 0.00000 0.00000 2.04172 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A71 2.10100 0.00000 -0.00000 0.00000 0.00000 2.10100 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07487 0.00000 -0.00000 0.00000 0.00000 2.07488 A74 2.13936 -0.00000 -0.00000 -0.00000 -0.00000 2.13936 A75 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 A76 2.10134 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.946902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891127 8.115936 6.734979 2 9 0 -1.791936 10.949523 2.997476 3 9 0 2.396718 9.334836 -0.053865 4 8 0 1.184683 8.322973 4.473233 5 7 0 1.085234 11.292202 4.953863 6 7 0 2.378182 11.061291 5.302306 7 7 0 2.196512 12.988702 4.104244 8 7 0 -0.464645 7.305134 6.527849 9 7 0 3.548995 3.960041 12.091073 10 6 0 2.991998 12.110103 4.769770 11 6 0 1.002952 12.432799 4.238044 12 6 0 0.042637 10.326430 5.221875 13 6 0 0.056769 9.134126 4.229062 14 6 0 -1.257977 8.307096 4.409499 15 6 0 -1.271866 7.084600 3.492923 16 6 0 -1.414220 7.883912 5.840440 17 6 0 -2.157686 7.385997 8.099160 18 6 0 -0.862717 7.018641 7.816687 19 6 0 2.796316 4.481732 11.363966 20 6 0 0.072680 6.369831 8.736535 21 6 0 -0.237545 6.209264 10.096759 22 6 0 0.648473 5.590868 10.960706 23 6 0 1.879786 5.116795 10.478921 24 6 0 2.202790 5.274169 9.122384 25 6 0 1.306845 5.893472 8.267141 26 6 0 0.175054 9.634661 2.799311 27 6 0 1.247655 9.245847 1.995274 28 6 0 1.349932 9.728338 0.699325 29 6 0 0.419749 10.598172 0.150967 30 6 0 -0.650839 10.998362 0.943660 31 6 0 -0.750684 10.514563 2.237724 32 1 0 4.059519 12.246507 4.876916 33 1 0 0.063296 12.812895 3.860051 34 1 0 1.017372 7.871923 5.320589 35 1 0 -2.098676 8.958469 4.151172 36 1 0 -2.714951 7.256058 9.015654 37 1 0 -1.178803 6.581118 10.488951 38 1 0 0.399188 5.474515 12.009905 39 1 0 3.153086 4.908074 8.748580 40 1 0 1.554695 6.009671 7.217731 41 1 0 1.996453 8.570158 2.388575 42 1 0 0.534630 10.953885 -0.866255 43 1 0 -1.404761 11.683095 0.572612 44 1 0 -0.911946 10.854675 5.179714 45 1 0 0.181937 9.948373 6.237378 46 1 0 -0.411246 6.444396 3.700788 47 1 0 -2.182471 6.500319 3.642477 48 1 0 -1.229397 7.388459 2.443829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817299 0.000000 3 F 8.691112 5.427957 0.000000 4 O 4.665897 4.235196 4.794529 0.000000 5 N 5.391891 3.496138 5.534312 3.009521 0.000000 6 N 6.204296 4.765986 5.627571 3.100031 1.358841 7 N 7.519887 4.614207 5.539015 4.788422 2.198842 8 N 2.566733 5.244693 7.458287 2.824487 4.558099 9 N 9.350635 12.651953 13.331004 9.091570 10.524755 10 C 7.377437 5.232017 5.596777 4.206742 2.082932 11 C 6.327230 3.398605 5.473613 4.120560 1.349121 12 C 3.972749 2.949891 5.861603 2.424577 1.446221 13 C 4.000803 2.868829 4.884578 1.410595 2.498073 14 C 2.848083 3.043245 5.859579 2.443543 3.833774 15 C 3.767836 3.931103 5.576896 2.920480 5.039263 16 C 1.742209 4.197986 7.167375 2.969230 4.318533 17 C 1.712231 6.233752 9.540041 5.019632 5.972257 18 C 2.547272 6.288090 8.828039 4.131805 5.500327 19 C 8.184251 11.527469 12.412862 8.052000 9.507877 20 C 3.979857 7.575432 9.563657 4.819446 6.289961 21 C 4.688119 8.676751 10.942747 6.173698 7.350876 22 C 6.063127 9.903727 11.764116 7.059690 8.293258 23 C 6.765616 10.172231 11.357758 6.843321 8.324256 24 C 6.302645 9.256456 10.036442 5.652111 7.405553 25 C 4.990975 7.933187 9.070278 4.506788 6.338234 26 C 5.215120 2.374274 3.628540 2.354122 2.866699 27 C 6.393045 3.625746 2.351007 2.644984 3.601000 28 C 7.550864 4.079721 1.348295 4.030476 4.540575 29 C 7.776414 3.621825 2.355076 4.944051 4.898199 30 C 6.845922 2.350031 3.612476 4.794240 4.379728 31 C 5.528129 1.360374 4.068080 3.680518 3.369381 32 H 8.296113 6.281241 5.962829 4.880754 3.124579 33 H 6.249420 2.767323 5.732407 4.668287 2.133844 34 H 4.163701 4.770816 5.738245 0.974398 3.440553 35 H 2.830883 2.321508 6.167054 3.359765 4.028387 36 H 2.443748 7.121243 10.616339 6.081040 6.872409 37 H 4.402275 8.693739 11.468142 6.693952 7.612974 38 H 6.754860 10.770358 12.822900 8.095193 9.170816 39 H 7.132845 9.696780 9.881869 5.815044 7.709279 40 H 4.943150 7.308394 8.040015 3.608399 5.766335 41 H 6.556370 4.514868 2.590455 2.250748 3.849746 42 H 8.807299 4.510138 2.597820 5.987854 5.855885 43 H 7.273835 2.562810 4.511989 5.762854 5.054526 44 H 3.719771 2.354898 6.375541 3.362215 2.056980 45 H 3.612361 3.923702 6.697867 2.599930 2.066212 46 H 4.260302 4.764150 5.507879 2.583159 5.225980 47 H 3.560334 4.512644 6.531953 3.917901 5.946408 48 H 4.658813 3.647486 4.814101 3.289312 5.186231 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867478 6.727449 0.000000 9 N 9.893731 12.129937 7.632065 0.000000 10 C 1.326790 1.359286 6.174703 10.969742 0.000000 11 C 2.214711 1.323449 5.804308 11.829625 2.084027 12 C 2.449747 3.602218 3.330335 10.000566 3.476294 13 C 3.202308 4.410424 2.983539 10.038825 4.214781 14 C 4.648048 5.826158 2.474007 10.050395 5.714451 15 C 5.693048 6.874721 3.148177 10.340781 6.713163 16 C 4.976710 6.489272 1.307366 8.893856 6.198531 17 C 6.473351 8.143016 2.311265 7.761363 7.740883 18 C 5.759215 7.666991 1.379001 6.862114 7.075699 19 C 8.955957 11.199637 6.480239 1.169346 10.085324 20 C 6.254524 8.353337 2.458008 5.398590 7.563621 21 C 7.305544 9.369934 3.740271 4.834685 8.580598 22 C 8.058220 10.204678 4.881389 3.514307 9.290868 23 C 7.898277 10.134286 5.088827 2.592946 9.096031 24 C 6.936464 9.203032 4.239297 3.514586 8.142364 25 C 6.053459 8.274268 2.855889 4.836099 7.329246 26 C 3.626849 4.127801 4.442736 11.398317 4.236236 27 C 3.938323 4.399665 5.219442 11.625880 4.352531 28 C 4.901173 4.789587 6.567823 12.956892 4.993767 29 C 5.530483 4.949740 7.231243 14.015103 5.498704 30 C 5.308176 4.696611 6.697594 13.836235 5.398644 31 C 4.413659 4.276825 5.365391 12.591167 4.792148 32 H 2.100615 2.149109 6.900058 10.998646 1.081520 33 H 3.241437 2.154333 6.142581 12.580654 3.146236 34 H 3.467594 5.389926 1.993766 8.218965 4.707943 35 H 5.078309 5.890130 3.324479 10.950912 6.019171 36 H 7.362660 9.005978 3.354915 7.717444 8.611536 37 H 7.721747 9.654759 4.089566 5.638165 8.981887 38 H 8.950998 11.054088 5.843827 3.495926 10.157424 39 H 7.095024 9.369175 4.874990 3.496823 8.229587 40 H 5.464966 7.668938 2.496377 5.650458 6.728568 41 H 3.852440 4.744163 4.979044 10.853664 4.380915 42 H 6.439050 5.622116 8.305703 15.029723 6.256219 43 H 6.088293 5.210202 7.450853 14.726174 6.093436 44 H 3.298888 3.920870 3.823191 10.733259 4.121278 45 H 2.633712 4.225208 2.736632 9.025682 3.837108 46 H 5.626855 7.056283 2.955671 9.604812 6.695150 47 H 6.660109 7.841418 3.453118 10.520527 7.714635 48 H 5.888566 6.771747 4.155840 11.298513 6.747155 11 12 13 14 15 11 C 0.000000 12 C 2.515337 0.000000 13 C 3.431703 1.551601 0.000000 14 C 4.707719 2.535598 1.563679 0.000000 15 C 5.859456 3.902134 2.551025 1.528006 0.000000 16 C 5.394698 2.910489 2.514634 1.500363 2.483949 17 C 7.097046 4.665440 4.789303 3.907876 4.700312 18 C 6.752815 4.300486 4.265183 3.664052 4.343581 19 C 10.826559 8.914511 8.947443 8.912649 9.234628 20 C 7.606669 5.292297 5.287617 4.924113 5.460235 21 C 8.636884 6.387021 6.562873 6.147122 6.741416 22 C 9.598534 7.465035 7.630191 7.343756 7.854089 23 C 9.656154 7.625742 7.650038 7.540654 7.912607 24 C 8.748850 6.738365 6.591606 6.586869 6.858697 25 C 7.686922 5.524760 5.326407 5.223532 5.555330 26 C 3.253451 2.522874 1.519445 2.531543 3.012886 27 C 3.904684 3.609804 2.533870 3.603877 3.641693 28 C 4.467329 4.745545 3.805838 4.752527 4.654822 29 C 4.517763 5.092168 4.348108 5.118485 5.135700 30 C 3.955452 4.385833 3.843170 4.429850 4.711894 31 C 3.279657 3.093528 2.554019 3.137971 3.689417 32 H 3.128172 4.465538 5.111617 6.634244 7.548800 33 H 1.081806 2.835049 3.697236 4.727566 5.893285 34 H 4.687612 2.642812 1.925447 2.489312 3.033290 35 H 4.658177 2.757343 2.163993 1.094437 2.151346 36 H 7.965363 5.605732 5.841321 4.944099 5.710731 37 H 8.836066 6.577337 6.872460 6.320206 7.014740 38 H 10.449118 8.351380 8.605320 8.278640 8.827445 39 H 9.032690 7.174337 6.919012 7.059635 7.206899 40 H 7.102079 4.990407 4.575821 4.590801 4.797824 41 H 4.396314 3.863868 2.732732 3.839876 3.756111 42 H 5.334826 6.140121 5.431585 6.168671 6.102230 43 H 4.449104 5.054815 4.690729 5.112789 5.449039 44 H 2.654064 1.091810 2.191447 2.683864 4.145874 45 H 3.292989 1.092509 2.170714 2.847504 4.224544 46 H 6.176534 4.194032 2.780784 2.165382 1.092582 47 H 6.759877 4.699439 3.506453 2.169667 1.092224 48 H 5.800685 4.238783 2.808671 2.169924 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605744 5.692769 0.000000 20 C 3.590359 2.532464 1.463572 4.229244 0.000000 21 C 4.722844 3.010323 2.498931 3.714094 1.404361 22 C 5.977447 4.391522 3.769228 2.450721 2.425954 23 C 6.326367 5.207084 4.269172 1.423600 2.805644 24 C 5.537569 4.951824 3.761032 2.450494 2.426257 25 C 4.153904 3.776086 2.485138 3.715086 1.403713 26 C 3.852191 6.211808 5.752790 10.333296 6.776446 27 C 4.870909 7.232760 6.580499 10.623913 7.422711 28 C 6.121561 8.517482 7.930644 11.973031 8.803845 29 C 6.565117 8.951816 8.556929 12.991931 9.576602 30 C 5.853290 8.156037 7.944909 12.764487 9.092617 31 C 4.510007 6.791466 6.584744 11.500633 7.751857 32 H 7.065580 8.524145 7.758945 10.196530 8.082503 33 H 5.513607 7.235608 7.077136 11.540642 8.080424 34 H 2.486570 4.247067 3.239341 7.154051 3.849339 35 H 2.115839 4.250030 4.327415 9.799311 5.695734 36 H 3.488278 1.080458 2.219157 6.601933 2.938400 37 H 4.833358 2.705022 2.726230 4.579809 2.163750 38 H 6.867019 5.048297 4.643254 2.673776 3.409274 39 H 6.178444 5.896283 4.631371 2.673817 3.409660 40 H 3.771494 4.056225 2.687126 4.589933 2.152405 41 H 4.900917 7.160299 6.328227 9.895082 6.988486 42 H 7.629056 10.017836 9.634947 14.020780 10.650846 43 H 6.494913 8.699475 8.632935 13.636788 9.852068 44 H 3.084521 4.701782 4.655234 9.623439 5.808123 45 H 2.639559 3.937745 3.488387 7.937320 4.366198 46 H 2.766997 4.825177 4.180216 8.536088 5.059495 47 H 2.708428 4.543903 4.408451 9.406615 5.572446 48 H 3.437528 5.731011 5.398039 10.209028 6.506240 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403315 0.000000 25 C 2.415030 2.789321 2.413185 1.384809 0.000000 26 C 8.071947 9.120567 9.071584 7.943982 6.721206 27 C 8.778423 9.700354 9.456264 8.214755 7.111838 28 C 10.159514 11.086327 10.825321 9.566343 8.484096 29 C 10.890975 11.915363 11.783202 10.583505 9.423026 30 C 10.338544 11.457330 11.485561 10.382731 9.139245 31 C 8.975709 10.113893 10.196696 9.142389 7.870310 32 H 9.064205 9.640812 9.325582 8.371674 7.709208 33 H 9.088178 10.144920 10.312082 9.439384 8.297425 34 H 5.210667 6.095098 5.911251 4.754702 3.560931 35 H 6.809694 8.078199 8.403988 7.535888 6.158975 36 H 2.898639 4.227139 5.275339 5.303155 4.311815 37 H 1.085383 2.131217 3.391063 3.874377 3.404078 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397170 3.873821 3.396803 2.142123 1.084524 41 H 8.365444 9.174674 8.797331 7.500020 6.495979 42 H 11.970603 12.986604 12.829422 11.610979 10.470100 43 H 11.046927 12.216525 12.330430 11.277737 10.003915 44 H 6.797940 7.972605 8.294494 7.509212 6.250502 45 H 5.389965 6.443239 6.649626 5.852802 4.671999 46 H 6.402648 7.386333 7.276980 6.131583 4.909881 47 H 6.747236 7.899228 8.071743 7.124839 5.825041 48 H 7.806510 8.904769 8.910117 7.800847 6.525217 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828773 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382383 1.390925 0.000000 31 C 1.395206 2.379450 2.719818 2.394047 1.385147 32 H 5.121255 5.021394 5.579901 6.188661 6.262255 33 H 3.352437 4.195704 4.600012 4.334670 3.508256 34 H 3.189606 3.605332 4.991288 5.874911 5.631612 35 H 2.730313 3.991042 4.939721 5.003272 4.067620 36 H 7.256224 8.303448 9.581063 9.978915 9.133591 37 H 8.383771 9.226648 10.589442 11.205624 10.531067 38 H 10.109011 10.734789 12.121392 12.918464 12.412785 39 H 8.161072 8.249490 9.553890 10.666175 10.605575 40 H 5.879319 6.151518 7.507332 8.501859 8.313567 41 H 2.149271 1.082562 2.147775 3.406718 3.871965 42 H 3.912291 3.407953 2.148889 1.083729 2.164048 43 H 3.413222 3.872913 3.380158 2.164181 1.083944 44 H 2.887269 4.170476 5.143794 5.208407 4.246526 45 H 3.452356 4.429983 5.664156 6.125618 5.460718 46 H 3.366630 3.675440 4.784852 5.526811 5.328956 47 H 4.011602 4.692224 5.617840 5.979515 5.464604 48 H 2.672877 3.128399 3.895031 4.275413 3.951789 31 32 33 34 35 31 C 0.000000 32 H 5.753522 0.000000 33 H 2.928624 4.162284 0.000000 34 H 4.428727 5.346820 5.239908 0.000000 35 H 2.810657 7.018636 4.428936 3.501124 0.000000 36 H 7.772807 9.376949 8.073248 5.288008 5.190489 37 H 9.150848 9.541047 9.182602 5.762060 6.831208 38 H 11.055307 10.494638 10.971999 7.132789 8.951924 39 H 9.437340 8.346496 9.794422 5.009670 8.069873 40 H 7.099951 7.116999 7.731891 2.712166 5.607700 41 H 3.369010 4.895265 4.889086 3.169043 4.475222 42 H 3.388173 6.861466 5.100592 6.928821 6.007542 43 H 2.136792 6.978741 3.773446 6.552484 4.550956 44 H 2.965972 5.171494 2.554845 3.555127 2.462077 45 H 4.145791 4.708282 3.724412 2.418698 3.245513 46 H 4.338437 7.418592 6.388141 2.588926 3.061180 47 H 4.487483 8.573503 6.703688 3.864757 2.511631 48 H 3.169254 7.582425 5.753369 3.682044 2.477014 36 37 38 39 40 36 H 0.000000 37 H 2.232913 0.000000 38 H 4.673040 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797487 4.301098 4.958480 2.472219 0.000000 41 H 8.236647 8.924944 10.232510 7.429557 5.483793 42 H 11.040191 12.288110 13.994189 11.655607 9.530824 43 H 9.622900 11.154147 13.138203 11.555143 9.225168 44 H 5.560153 6.820740 8.792992 8.038865 5.806194 45 H 4.833150 5.591591 7.306482 6.366983 4.284732 46 H 5.849243 6.832788 8.404695 6.367492 4.052505 47 H 5.452128 6.920122 8.816524 7.554846 5.195150 48 H 6.738937 8.085688 9.890666 8.068974 5.695820 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955437 2.522563 0.000000 44 H 4.633386 6.217408 4.706861 0.000000 45 H 4.472720 7.183108 6.133225 1.771049 0.000000 46 H 3.469551 6.487530 6.181952 4.678513 4.366235 47 H 4.829069 6.895328 6.073720 4.789337 4.920672 48 H 3.435923 5.175008 4.687868 4.427245 4.789158 46 47 48 46 H 0.000000 47 H 1.773066 0.000000 48 H 1.772166 1.770282 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417123 0.0696950 0.0646265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8617348106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= 0.000007 0.000004 -0.000006 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3464 3379. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2775 2661. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000906 0.000000371 0.000001642 2 9 -0.000001132 0.000000665 0.000001740 3 9 -0.000003342 0.000000228 -0.000000949 4 8 -0.000000092 0.000000260 -0.000000572 5 7 0.000000690 -0.000000379 0.000000114 6 7 0.000000098 -0.000000400 -0.000000457 7 7 -0.000000209 -0.000000239 -0.000001101 8 7 0.000000622 -0.000000383 0.000000521 9 7 0.000003134 -0.000001208 -0.000002096 10 6 0.000000259 -0.000000735 -0.000001227 11 6 0.000000031 0.000000719 0.000000044 12 6 0.000000409 0.000000931 0.000000157 13 6 -0.000001295 -0.000000829 -0.000000369 14 6 -0.000000204 0.000000901 0.000000891 15 6 -0.000001371 0.000000286 0.000000767 16 6 -0.000000582 0.000000610 0.000001002 17 6 0.000001416 0.000000181 0.000001322 18 6 0.000001220 0.000000169 0.000000493 19 6 0.000002477 -0.000001106 -0.000002140 20 6 0.000001560 -0.000000295 -0.000000079 21 6 0.000002287 -0.000000342 0.000000153 22 6 0.000002728 -0.000000609 -0.000000420 23 6 0.000002241 -0.000000670 -0.000001114 24 6 0.000001656 -0.000000784 -0.000001259 25 6 0.000000921 -0.000000361 -0.000000785 26 6 -0.000001209 0.000000300 0.000000268 27 6 -0.000002009 0.000000212 -0.000000652 28 6 -0.000002074 0.000000032 -0.000000608 29 6 -0.000002861 0.000000461 0.000000393 30 6 -0.000002267 0.000000785 0.000000640 31 6 -0.000001317 0.000000277 0.000000683 32 1 0.000000331 -0.000000669 -0.000001808 33 1 -0.000000223 0.000000079 0.000000632 34 1 -0.000000222 -0.000000346 -0.000000245 35 1 -0.000000809 0.000000607 0.000001432 36 1 0.000001735 0.000000283 0.000001573 37 1 0.000002564 -0.000000182 0.000000677 38 1 0.000003243 -0.000000611 -0.000000374 39 1 0.000001158 -0.000000806 -0.000001958 40 1 0.000000542 -0.000000395 -0.000000962 41 1 -0.000001744 -0.000000061 -0.000000872 42 1 -0.000003170 0.000000553 0.000000078 43 1 -0.000002186 0.000000781 0.000001275 44 1 0.000000255 0.000000193 0.000001019 45 1 0.000000748 -0.000000158 0.000000142 46 1 -0.000001462 0.000000299 0.000000225 47 1 -0.000001451 0.000000703 0.000001290 48 1 -0.000001997 0.000000684 0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000125 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 30 DE= -8.82D-11 DEPred=-4.95D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 5.99D-05 DXMaxT set to 8.08D-02 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00285 0.00311 0.00388 0.00674 Eigenvalues --- 0.00916 0.01004 0.01224 0.01299 0.01565 Eigenvalues --- 0.01650 0.01818 0.01908 0.02036 0.02047 Eigenvalues --- 0.02121 0.02130 0.02146 0.02173 0.02179 Eigenvalues --- 0.02200 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02241 0.02252 0.02254 0.02264 0.02411 Eigenvalues --- 0.02451 0.02619 0.03367 0.04081 0.04531 Eigenvalues --- 0.04654 0.05075 0.05105 0.05456 0.05596 Eigenvalues --- 0.05626 0.05929 0.06585 0.06935 0.06943 Eigenvalues --- 0.07422 0.08469 0.08916 0.09566 0.12513 Eigenvalues --- 0.15145 0.15600 0.15694 0.15972 0.15992 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16020 0.16061 0.16115 0.16614 0.16995 Eigenvalues --- 0.19280 0.20054 0.21225 0.21710 0.22072 Eigenvalues --- 0.22733 0.22954 0.23209 0.23705 0.23868 Eigenvalues --- 0.24104 0.24295 0.24592 0.24988 0.24992 Eigenvalues --- 0.25008 0.25151 0.25408 0.25948 0.26527 Eigenvalues --- 0.28943 0.29426 0.29704 0.30077 0.31621 Eigenvalues --- 0.32422 0.33608 0.34146 0.34471 0.34530 Eigenvalues --- 0.34602 0.34744 0.34797 0.35270 0.35396 Eigenvalues --- 0.35424 0.35449 0.35490 0.35528 0.35614 Eigenvalues --- 0.35813 0.35896 0.35994 0.36550 0.37020 Eigenvalues --- 0.38806 0.40937 0.41430 0.42215 0.42295 Eigenvalues --- 0.43038 0.43692 0.45199 0.45433 0.46034 Eigenvalues --- 0.46399 0.46746 0.46905 0.47150 0.47534 Eigenvalues --- 0.47972 0.48764 0.48972 0.50666 0.51565 Eigenvalues --- 0.51895 0.53463 0.53759 0.55270 0.58954 Eigenvalues --- 0.62420 0.67434 1.22455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.52956126D-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= 1.78674863D-03 Quartic linear search produced a step of -0.02877. Iteration 1 RMS(Cart)= 0.00001425 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 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23565 -0.00000 0.00000 -0.00000 -0.00000 3.23565 R3 2.57073 0.00000 0.00000 0.00000 0.00000 2.57074 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66564 0.00000 -0.00000 0.00000 0.00000 2.66564 R6 1.84135 0.00000 -0.00000 0.00000 0.00000 1.84135 R7 2.56784 -0.00000 -0.00000 0.00000 0.00000 2.56784 R8 2.54947 0.00000 0.00000 0.00000 0.00000 2.54947 R9 2.73296 -0.00000 0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 0.00000 -0.00000 0.00000 0.00000 2.56868 R12 2.50096 -0.00000 -0.00000 -0.00000 -0.00000 2.50096 R13 2.47056 0.00000 -0.00000 0.00000 0.00000 2.47057 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.04378 -0.00000 -0.00000 0.00000 0.00000 2.04378 R17 2.04432 0.00000 -0.00000 0.00000 0.00000 2.04432 R18 2.93210 0.00000 -0.00000 0.00000 0.00000 2.93210 R19 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R20 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R21 2.95493 -0.00000 0.00000 -0.00000 -0.00000 2.95492 R22 2.87133 -0.00000 -0.00000 -0.00000 -0.00000 2.87133 R23 2.88751 0.00000 -0.00000 -0.00000 -0.00000 2.88751 R24 2.83527 -0.00000 -0.00000 -0.00000 -0.00000 2.83527 R25 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 0.00000 0.00000 0.00000 0.00000 2.76575 R32 2.69021 -0.00000 0.00000 -0.00000 -0.00000 2.69021 R33 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R34 2.65263 -0.00000 0.00000 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1.55998 A2 1.85399 0.00000 0.00000 0.00000 0.00000 1.85399 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12346 -0.00000 -0.00000 -0.00000 -0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 -0.00000 -0.00000 -0.00000 -0.00000 1.77516 A7 1.77909 -0.00000 -0.00000 0.00000 0.00000 1.77909 A8 1.95382 -0.00000 0.00000 -0.00000 -0.00000 1.95382 A9 2.02275 0.00000 0.00000 -0.00000 0.00000 2.02275 A10 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A11 2.14675 -0.00000 -0.00000 0.00000 0.00000 2.14675 A12 1.93238 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A13 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96927 0.00000 -0.00000 0.00000 0.00000 1.96927 A16 1.87554 -0.00000 0.00000 0.00000 0.00000 1.87554 A17 1.88749 -0.00000 -0.00000 -0.00000 -0.00000 1.88749 A18 1.93376 -0.00000 0.00000 0.00000 0.00000 1.93376 A19 1.90465 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89104 0.00000 0.00000 -0.00000 -0.00000 1.89104 A21 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A22 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A23 1.86509 -0.00000 0.00000 0.00000 0.00000 1.86509 A24 1.90173 -0.00000 -0.00000 -0.00000 -0.00000 1.90173 A25 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A26 1.92652 -0.00000 -0.00000 0.00000 0.00000 1.92652 A27 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A28 1.92494 0.00000 0.00000 -0.00000 -0.00000 1.92494 A29 1.87953 -0.00000 -0.00000 0.00000 0.00000 1.87953 A30 1.92356 -0.00000 0.00000 0.00000 0.00000 1.92356 A31 1.90456 -0.00000 0.00000 -0.00000 -0.00000 1.90456 A32 1.88914 -0.00000 0.00000 -0.00000 -0.00000 1.88914 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A35 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A36 1.89358 0.00000 -0.00000 0.00000 0.00000 1.89358 A37 1.89114 0.00000 -0.00000 0.00000 0.00000 1.89114 A38 1.88865 0.00000 -0.00000 0.00000 0.00000 1.88865 A39 1.98746 0.00000 -0.00000 0.00000 0.00000 1.98746 A40 2.14172 -0.00000 -0.00000 0.00000 0.00000 2.14172 A41 2.15400 0.00000 0.00000 -0.00000 -0.00000 2.15399 A42 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10152 -0.00000 -0.00000 -0.00000 -0.00000 2.10152 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24939 A45 1.99133 -0.00000 -0.00000 0.00000 0.00000 1.99133 A46 2.08864 0.00000 -0.00000 -0.00000 -0.00000 2.08864 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A50 2.07066 -0.00000 -0.00000 0.00000 0.00000 2.07066 A51 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11123 A52 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A53 2.07476 0.00000 -0.00000 0.00000 0.00000 2.07476 A54 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A55 2.09999 0.00000 -0.00000 -0.00000 -0.00000 2.09999 A56 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A57 2.09635 0.00000 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0.00000 0.00000 -0.00396 D118 3.13258 -0.00000 -0.00000 0.00000 0.00000 3.13258 D119 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11519 -0.00000 0.00000 -0.00000 -0.00000 3.11519 D122 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D123 -0.02146 -0.00000 0.00000 -0.00000 -0.00000 -0.02146 D124 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13748 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.328575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891119 8.115953 6.734985 2 9 0 -1.791941 10.949512 2.997471 3 9 0 2.396731 9.334843 -0.053856 4 8 0 1.184688 8.322982 4.473241 5 7 0 1.085222 11.292211 4.953866 6 7 0 2.378170 11.061307 5.302316 7 7 0 2.196500 12.988704 4.104231 8 7 0 -0.464645 7.305128 6.527847 9 7 0 3.548988 3.960018 12.091065 10 6 0 2.991986 12.110113 4.769769 11 6 0 1.002940 12.432801 4.238036 12 6 0 0.042628 10.326435 5.221875 13 6 0 0.056770 9.134128 4.229064 14 6 0 -1.257973 8.307095 4.409500 15 6 0 -1.271857 7.084598 3.492925 16 6 0 -1.414218 7.883913 5.840441 17 6 0 -2.157678 7.386015 8.099165 18 6 0 -0.862713 7.018646 7.816689 19 6 0 2.796311 4.481713 11.363959 20 6 0 0.072682 6.369831 8.736535 21 6 0 -0.237535 6.209278 10.096763 22 6 0 0.648481 5.590876 10.960707 23 6 0 1.879784 5.116783 10.478917 24 6 0 2.202780 5.274143 9.122376 25 6 0 1.306837 5.893452 8.267135 26 6 0 0.175056 9.634661 2.799313 27 6 0 1.247662 9.245851 1.995279 28 6 0 1.349941 9.728341 0.699330 29 6 0 0.419754 10.598169 0.150968 30 6 0 -0.650839 10.998355 0.943657 31 6 0 -0.750685 10.514557 2.237721 32 1 0 4.059506 12.246519 4.876917 33 1 0 0.063284 12.812892 3.860037 34 1 0 1.017375 7.871928 5.320595 35 1 0 -2.098674 8.958464 4.151170 36 1 0 -2.714941 7.256083 9.015662 37 1 0 -1.178785 6.581148 10.488959 38 1 0 0.399202 5.474534 12.009910 39 1 0 3.153068 4.908032 8.748567 40 1 0 1.554680 6.009641 7.217723 41 1 0 1.996462 8.570166 2.388584 42 1 0 0.534637 10.953881 -0.866253 43 1 0 -1.404763 11.683083 0.572606 44 1 0 -0.911957 10.854676 5.179710 45 1 0 0.181926 9.948380 6.237378 46 1 0 -0.411238 6.444395 3.700794 47 1 0 -2.182462 6.500316 3.642478 48 1 0 -1.229385 7.388455 2.443832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817287 0.000000 3 F 8.691111 5.427957 0.000000 4 O 4.665892 4.235195 4.794530 0.000000 5 N 5.391872 3.496140 5.534313 3.009520 0.000000 6 N 6.204276 4.765987 5.627575 3.100030 1.358841 7 N 7.519869 4.614205 5.538996 4.788412 2.198842 8 N 2.566733 5.244693 7.458286 2.824488 4.558107 9 N 9.350635 12.651957 13.331000 9.091569 10.524772 10 C 7.377418 5.232016 5.596768 4.206734 2.082931 11 C 6.327213 3.398604 5.473603 4.120554 1.349122 12 C 3.972733 2.949889 5.861603 2.424577 1.446220 13 C 4.000796 2.868828 4.884578 1.410595 2.498074 14 C 2.848084 3.043240 5.859579 2.443545 3.833773 15 C 3.767845 3.931097 5.576899 2.920485 5.039264 16 C 1.742208 4.197981 7.167375 2.969230 4.318531 17 C 1.712231 6.233744 9.540038 5.019626 5.972243 18 C 2.547272 6.288087 8.828036 4.131802 5.500324 19 C 8.184251 11.527472 12.412858 8.051998 9.507892 20 C 3.979857 7.575431 9.563654 4.819444 6.289965 21 C 4.688120 8.676747 10.942741 6.173691 7.350870 22 C 6.063127 9.903725 11.764110 7.059684 8.293257 23 C 6.765616 10.172233 11.357754 6.843319 8.324268 24 C 6.302645 9.256461 10.036441 5.652114 7.405576 25 C 4.990975 7.933192 9.070278 4.506792 6.338254 26 C 5.215114 2.374274 3.628540 2.354123 2.866700 27 C 6.393042 3.625746 2.351007 2.644985 3.601001 28 C 7.550861 4.079722 1.348295 4.030477 4.540577 29 C 7.776410 3.621825 2.355076 4.944051 4.898200 30 C 6.845916 2.350032 3.612476 4.794240 4.379730 31 C 5.528122 1.360375 4.068080 3.680518 3.369383 32 H 8.296094 6.281240 5.962818 4.880745 3.124578 33 H 6.249404 2.767321 5.732395 4.668281 2.133843 34 H 4.163697 4.770816 5.738246 0.974398 3.440556 35 H 2.830882 2.321503 6.167055 3.359767 4.028385 36 H 2.443748 7.121234 10.616336 6.081033 6.872391 37 H 4.402277 8.693731 11.468134 6.693942 7.612956 38 H 6.754861 10.770355 12.822892 8.095185 9.170809 39 H 7.132845 9.696788 9.881870 5.815051 7.709312 40 H 4.943149 7.308402 8.040018 3.608411 5.766368 41 H 6.556367 4.514867 2.590456 2.250749 3.849747 42 H 8.807295 4.510138 2.597820 5.987854 5.855886 43 H 7.273829 2.562812 4.511988 5.762854 5.054527 44 H 3.719753 2.354895 6.375541 3.362215 2.056980 45 H 3.612340 3.923699 6.697867 2.599929 2.066212 46 H 4.260309 4.764146 5.507883 2.583166 5.225984 47 H 3.560348 4.512636 6.531955 3.917905 5.946407 48 H 4.658820 3.647479 4.814103 3.289315 5.186231 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867484 6.727454 0.000000 9 N 9.893747 12.129960 7.632064 0.000000 10 C 1.326790 1.359287 6.174708 10.969762 0.000000 11 C 2.214712 1.323449 5.804315 11.829645 2.084028 12 C 2.449747 3.602217 3.330344 10.000580 3.476293 13 C 3.202309 4.410417 2.983542 10.038828 4.214776 14 C 4.648047 5.826151 2.474006 10.050394 5.714446 15 C 5.693049 6.874712 3.148171 10.340772 6.713158 16 C 4.976706 6.489267 1.307367 8.893856 6.198526 17 C 6.473334 8.143003 2.311265 7.761363 7.740867 18 C 5.759210 7.666989 1.379001 6.862114 7.075695 19 C 8.955971 11.199657 6.480238 1.169347 10.085342 20 C 6.254525 8.353342 2.458008 5.398590 7.563624 21 C 7.305533 9.369930 3.740270 4.834684 8.580590 22 C 8.058215 10.204680 4.881389 3.514307 9.290866 23 C 7.898288 10.134302 5.088826 2.592946 9.096045 24 C 6.936489 9.203058 4.239297 3.514586 8.142390 25 C 6.053481 8.274290 2.855889 4.836099 7.329268 26 C 3.626852 4.127789 4.442737 11.398318 4.236231 27 C 3.938327 4.399649 5.219442 11.625878 4.352523 28 C 4.901177 4.789569 6.567823 12.956890 4.993758 29 C 5.530486 4.949724 7.231243 14.015102 5.498697 30 C 5.308179 4.696600 6.697595 13.836237 5.398640 31 C 4.413662 4.276817 5.365392 12.591170 4.792145 32 H 2.100615 2.149109 6.900062 10.998667 1.081520 33 H 3.241437 2.154333 6.142587 12.580673 3.146237 34 H 3.467597 5.389923 1.993767 8.218964 4.707941 35 H 5.078308 5.890123 3.324480 10.950912 6.019167 36 H 7.362638 9.005962 3.354915 7.717445 8.611517 37 H 7.721723 9.654744 4.089566 5.638165 8.981866 38 H 8.950986 11.054085 5.843827 3.495926 10.157414 39 H 7.095062 9.369212 4.874989 3.496823 8.229626 40 H 5.465002 7.668969 2.496376 5.650458 6.728603 41 H 3.852443 4.744147 4.979043 10.853660 4.380905 42 H 6.439053 5.622099 8.305702 15.029722 6.256212 43 H 6.088296 5.210194 7.450853 14.726177 6.093434 44 H 3.298888 3.920872 3.823199 10.733274 4.121279 45 H 2.633711 4.225210 2.736642 9.025699 3.837109 46 H 5.626859 7.056277 2.955663 9.604799 6.695148 47 H 6.660110 7.841409 3.453111 10.520517 7.714631 48 H 5.888567 6.771735 4.155834 11.298502 6.747148 11 12 13 14 15 11 C 0.000000 12 C 2.515336 0.000000 13 C 3.431700 1.551602 0.000000 14 C 4.707715 2.535597 1.563679 0.000000 15 C 5.859452 3.902134 2.551025 1.528006 0.000000 16 C 5.394695 2.910488 2.514633 1.500363 2.483949 17 C 7.097034 4.665429 4.789297 3.907876 4.700317 18 C 6.752814 4.300485 4.265181 3.664051 4.343580 19 C 10.826577 8.914525 8.947446 8.912647 9.234619 20 C 7.606674 5.292302 5.287617 4.924112 5.460232 21 C 8.636881 6.387019 6.562869 6.147121 6.741415 22 C 9.598536 7.465037 7.630189 7.343755 7.854087 23 C 9.656168 7.625753 7.650040 7.540653 7.912599 24 C 8.748874 6.738384 6.591612 6.586867 6.858686 25 C 7.686943 5.524778 5.326412 5.223531 5.555320 26 C 3.253445 2.522874 1.519445 2.531543 3.012886 27 C 3.904676 3.609804 2.533871 3.603878 3.641695 28 C 4.467320 4.745544 3.805837 4.752527 4.654823 29 C 4.517754 5.092166 4.348107 5.118484 5.135700 30 C 3.955446 4.385832 3.843169 4.429848 4.711892 31 C 3.279653 3.093527 2.554019 3.137969 3.689414 32 H 3.128173 4.465537 5.111613 6.634239 7.548795 33 H 1.081806 2.835047 3.697232 4.727561 5.893278 34 H 4.687612 2.642817 1.925448 2.489312 3.033291 35 H 4.658173 2.757341 2.163993 1.094437 2.151346 36 H 7.965348 5.605718 5.841315 4.944099 5.710737 37 H 8.836052 6.577325 6.872452 6.320205 7.014743 38 H 10.449115 8.351378 8.605315 8.278639 8.827444 39 H 9.032724 7.174363 6.919022 7.059634 7.206884 40 H 7.102109 4.990434 4.575833 4.590799 4.797809 41 H 4.396306 3.863869 2.732732 3.839877 3.756114 42 H 5.334818 6.140119 5.431585 6.168670 6.102230 43 H 4.449100 5.054814 4.690729 5.112787 5.449036 44 H 2.654065 1.091810 2.191448 2.683863 4.145873 45 H 3.292990 1.092509 2.170714 2.847502 4.224543 46 H 6.176532 4.194034 2.780785 2.165382 1.092582 47 H 6.759871 4.699438 3.506453 2.169667 1.092224 48 H 5.800678 4.238782 2.808669 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605744 5.692769 0.000000 20 C 3.590359 2.532465 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498932 3.714094 1.404361 22 C 5.977447 4.391523 3.769229 2.450721 2.425955 23 C 6.326367 5.207085 4.269172 1.423600 2.805644 24 C 5.537569 4.951823 3.761032 2.450493 2.426257 25 C 4.153904 3.776085 2.485138 3.715085 1.403713 26 C 3.852190 6.211803 5.752788 10.333297 6.776445 27 C 4.870908 7.232756 6.580497 10.623911 7.422709 28 C 6.121561 8.517479 7.930642 11.973028 8.803843 29 C 6.565115 8.951812 8.556926 12.991929 9.576600 30 C 5.853288 8.156033 7.944907 12.764488 9.092616 31 C 4.510005 6.791460 6.584742 11.500635 7.751856 32 H 7.065575 8.524128 7.758940 10.196548 8.082505 33 H 5.513605 7.235598 7.077135 11.540660 8.080430 34 H 2.486569 4.247061 3.239338 7.154050 3.849336 35 H 2.115839 4.250029 4.327415 9.799311 5.695734 36 H 3.488277 1.080458 2.219157 6.601934 2.938400 37 H 4.833358 2.705024 2.726231 4.579808 2.163750 38 H 6.867019 5.048298 4.643254 2.673776 3.409274 39 H 6.178444 5.896283 4.631370 2.673817 3.409660 40 H 3.771493 4.056224 2.687126 4.589933 2.152405 41 H 4.900917 7.160295 6.328224 9.895077 6.988482 42 H 7.629055 10.017832 9.634944 14.020778 10.650844 43 H 6.494911 8.699470 8.632933 13.636791 9.852068 44 H 3.084520 4.701771 4.655235 9.623453 5.808129 45 H 2.639556 3.937730 3.488386 7.937335 4.366204 46 H 2.766997 4.825181 4.180214 8.536075 5.059489 47 H 2.708428 4.543913 4.408452 9.406605 5.572444 48 H 3.437528 5.731015 5.398037 10.209019 6.506235 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403315 0.000000 25 C 2.415030 2.789322 2.413185 1.384809 0.000000 26 C 8.071943 9.120564 9.071584 7.943986 6.721209 27 C 8.778418 9.700349 9.456262 8.214757 7.111840 28 C 10.159509 11.086321 10.825319 9.566343 8.484097 29 C 10.890970 11.915358 11.783201 10.583506 9.423028 30 C 10.338541 11.457328 11.485562 10.382735 9.139248 31 C 8.975705 10.113891 10.196698 9.142394 7.870314 32 H 9.064195 9.640808 9.325596 8.371702 7.709230 33 H 9.088177 10.144924 10.312097 9.439406 8.297444 34 H 5.210661 6.095092 5.911249 4.754705 3.560935 35 H 6.809694 8.078199 8.403989 7.535889 6.158975 36 H 2.898641 4.227141 5.275340 5.303155 4.311815 37 H 1.085383 2.131217 3.391063 3.874377 3.404078 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397170 3.873821 3.396803 2.142123 1.084524 41 H 8.365438 9.174667 8.797327 7.500019 6.495979 42 H 11.970598 12.986600 12.829421 11.610980 10.470101 43 H 11.046924 12.216524 12.330432 11.277742 10.003919 44 H 6.797939 7.972609 8.294506 7.509231 6.250519 45 H 5.389961 6.443241 6.649640 5.852825 4.672021 46 H 6.402645 7.386328 7.276969 6.131568 4.909866 47 H 6.747239 7.899228 8.071735 7.124825 5.825028 48 H 7.806509 8.904765 8.910108 7.800835 6.525207 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828773 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382383 1.390925 0.000000 31 C 1.395206 2.379451 2.719818 2.394046 1.385147 32 H 5.121249 5.021385 5.579892 6.188654 6.262252 33 H 3.352429 4.195694 4.600001 4.334658 3.508246 34 H 3.189607 3.605332 4.991288 5.874911 5.631613 35 H 2.730313 3.991043 4.939722 5.003272 4.067619 36 H 7.256219 8.303444 9.581059 9.978910 9.133585 37 H 8.383764 9.226640 10.589434 11.205617 10.531061 38 H 10.109006 10.734782 12.121386 12.918458 12.412781 39 H 8.161079 8.249494 9.553893 10.666179 10.605582 40 H 5.879327 6.151524 7.507336 8.501863 8.313573 41 H 2.149271 1.082562 2.147775 3.406718 3.871965 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413222 3.872914 3.380158 2.164181 1.083944 44 H 2.887269 4.170476 5.143794 5.208406 4.246524 45 H 3.452356 4.429983 5.664155 6.125617 5.460717 46 H 3.366632 3.675444 4.784855 5.526813 5.328956 47 H 4.011601 4.692226 5.617841 5.979513 5.464600 48 H 2.672876 3.128400 3.895032 4.275412 3.951786 31 32 33 34 35 31 C 0.000000 32 H 5.753519 0.000000 33 H 2.928617 4.162284 0.000000 34 H 4.428728 5.346817 5.239908 0.000000 35 H 2.810655 7.018632 4.428931 3.501125 0.000000 36 H 7.772800 9.376929 8.073235 5.288002 5.190488 37 H 9.150842 9.541024 9.182591 5.762050 6.831208 38 H 11.055303 10.494627 10.971999 7.132781 8.951924 39 H 9.437347 8.346538 9.794452 5.009677 8.069873 40 H 7.099958 7.117034 7.731917 2.712178 5.607701 41 H 3.369010 4.895255 4.889076 3.169043 4.475223 42 H 3.388173 6.861459 5.100580 6.928821 6.007541 43 H 2.136792 6.978738 3.773438 6.552485 4.550954 44 H 2.965971 5.171495 2.554846 3.555131 2.462074 45 H 4.145790 4.708283 3.724413 2.418702 3.245510 46 H 4.338436 7.418589 6.388136 2.588927 3.061181 47 H 4.487477 8.573497 6.703680 3.864758 2.511629 48 H 3.169250 7.582418 5.753359 3.682044 2.477014 36 37 38 39 40 36 H 0.000000 37 H 2.232917 0.000000 38 H 4.673042 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797486 4.301098 4.958480 2.472219 0.000000 41 H 8.236643 8.924935 10.232501 7.429559 5.483798 42 H 11.040186 12.288102 13.994183 11.655610 9.530828 43 H 9.622894 11.154142 13.138200 11.555150 9.225174 44 H 5.560139 6.820731 8.792991 8.038890 5.806218 45 H 4.833132 5.591576 7.306478 6.367014 4.284764 46 H 5.849248 6.832790 8.404692 6.367472 4.052485 47 H 5.452139 6.920131 8.816526 7.554827 5.195130 48 H 6.738943 8.085690 9.890664 8.068959 5.695805 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955438 2.522563 0.000000 44 H 4.633386 6.217406 4.706859 0.000000 45 H 4.472721 7.183107 6.133223 1.771049 0.000000 46 H 3.469556 6.487532 6.181951 4.678514 4.366236 47 H 4.829072 6.895326 6.073714 4.789334 4.920670 48 H 3.435926 5.175007 4.687864 4.427242 4.789156 46 47 48 46 H 0.000000 47 H 1.773066 0.000000 48 H 1.772166 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417127 0.0696950 0.0646266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8622672811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.000001 0.000006 -0.000006 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1726 1607. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2429 1662. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 0.000000516 0.000001734 2 9 -0.000001010 0.000000694 0.000001456 3 9 -0.000003083 0.000000143 -0.000001131 4 8 -0.000000524 0.000000150 -0.000000623 5 7 0.000000488 -0.000000338 0.000000305 6 7 -0.000000011 -0.000000427 -0.000000943 7 7 0.000000036 0.000000071 -0.000000564 8 7 0.000000508 0.000000085 0.000000621 9 7 0.000003093 -0.000001216 -0.000002167 10 6 0.000000134 -0.000000571 -0.000001351 11 6 0.000000307 0.000000139 -0.000000391 12 6 0.000000289 0.000000481 0.000000460 13 6 -0.000000844 -0.000000121 -0.000000182 14 6 -0.000000485 0.000000499 0.000000890 15 6 -0.000001356 0.000000455 0.000000758 16 6 -0.000000087 0.000000290 0.000000980 17 6 0.000001437 0.000000136 0.000001453 18 6 0.000001098 -0.000000045 0.000000326 19 6 0.000002427 -0.000000999 -0.000002095 20 6 0.000001524 -0.000000307 -0.000000048 21 6 0.000002261 -0.000000301 0.000000077 22 6 0.000002806 -0.000000645 -0.000000460 23 6 0.000002339 -0.000000744 -0.000001122 24 6 0.000001563 -0.000000747 -0.000001217 25 6 0.000001012 -0.000000397 -0.000000794 26 6 -0.000001458 0.000000302 0.000000335 27 6 -0.000001996 0.000000129 -0.000000398 28 6 -0.000002304 0.000000163 -0.000000570 29 6 -0.000002911 0.000000550 0.000000229 30 6 -0.000002278 0.000000645 0.000000914 31 6 -0.000001242 0.000000362 0.000000727 32 1 0.000000307 -0.000000616 -0.000001828 33 1 -0.000000183 0.000000126 0.000000585 34 1 -0.000000318 -0.000000200 -0.000000413 35 1 -0.000000644 0.000000565 0.000001460 36 1 0.000001776 0.000000277 0.000001617 37 1 0.000002520 -0.000000173 0.000000668 38 1 0.000003228 -0.000000613 -0.000000359 39 1 0.000001180 -0.000000815 -0.000001964 40 1 0.000000526 -0.000000394 -0.000000926 41 1 -0.000001713 -0.000000048 -0.000000929 42 1 -0.000003163 0.000000552 0.000000074 43 1 -0.000002174 0.000000771 0.000001269 44 1 0.000000336 0.000000230 0.000000994 45 1 0.000000730 -0.000000124 0.000000193 46 1 -0.000001426 0.000000291 0.000000232 47 1 -0.000001464 0.000000623 0.000001275 48 1 -0.000001993 0.000000597 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003228 RMS 0.000001162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000073 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 31 DE= 1.15D-10 DEPred=-1.33D-11 R=-8.63D+00 Trust test=-8.63D+00 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00287 0.00304 0.00381 0.00664 Eigenvalues --- 0.00912 0.01012 0.01154 0.01289 0.01555 Eigenvalues --- 0.01647 0.01817 0.01905 0.02036 0.02047 Eigenvalues --- 0.02121 0.02130 0.02146 0.02173 0.02179 Eigenvalues --- 0.02199 0.02208 0.02213 0.02215 0.02231 Eigenvalues --- 0.02241 0.02252 0.02257 0.02264 0.02432 Eigenvalues --- 0.02453 0.02632 0.03370 0.04197 0.04510 Eigenvalues --- 0.04690 0.05074 0.05121 0.05431 0.05597 Eigenvalues --- 0.05626 0.05930 0.06593 0.06921 0.06965 Eigenvalues --- 0.07407 0.08441 0.08934 0.09567 0.12520 Eigenvalues --- 0.15136 0.15606 0.15744 0.15960 0.15991 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16027 0.16033 0.16107 0.16661 0.16934 Eigenvalues --- 0.19261 0.20040 0.21232 0.21706 0.22066 Eigenvalues --- 0.22777 0.22943 0.23268 0.23671 0.23864 Eigenvalues --- 0.24130 0.24333 0.24553 0.24973 0.24993 Eigenvalues --- 0.25009 0.25129 0.25364 0.25944 0.26558 Eigenvalues --- 0.28791 0.29472 0.29622 0.30076 0.31413 Eigenvalues --- 0.32338 0.33617 0.34203 0.34474 0.34532 Eigenvalues --- 0.34605 0.34740 0.34782 0.35269 0.35396 Eigenvalues --- 0.35421 0.35449 0.35491 0.35531 0.35611 Eigenvalues --- 0.35814 0.35897 0.35994 0.36578 0.37018 Eigenvalues --- 0.38721 0.41199 0.41431 0.42293 0.42342 Eigenvalues --- 0.43090 0.43795 0.45195 0.45435 0.45982 Eigenvalues --- 0.46399 0.46744 0.46902 0.47146 0.47488 Eigenvalues --- 0.47973 0.48761 0.49029 0.50575 0.51667 Eigenvalues --- 0.52037 0.53452 0.53719 0.55267 0.59181 Eigenvalues --- 0.62395 0.68013 1.22436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.18258447D-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= 1.79879202D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000396 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 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23565 0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57074 0.00000 0.00000 0.00000 0.00000 2.57074 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66564 -0.00000 0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 0.00000 0.00000 0.00000 0.00000 1.84135 R7 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R8 2.54947 0.00000 0.00000 0.00000 0.00000 2.54947 R9 2.73296 -0.00000 0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 0.00000 0.00000 0.00000 0.00000 2.50727 R11 2.56868 0.00000 0.00000 0.00000 0.00000 2.56868 R12 2.50096 -0.00000 0.00000 -0.00000 -0.00000 2.50096 R13 2.47057 0.00000 0.00000 0.00000 0.00000 2.47057 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93210 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R20 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R21 2.95492 -0.00000 0.00000 -0.00000 -0.00000 2.95492 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83527 0.00000 0.00000 0.00000 0.00000 2.83528 R25 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R26 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 -0.00000 0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 -0.00000 0.00000 -0.00000 -0.00000 2.69021 R33 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 -0.00000 0.00000 -0.00000 -0.00000 2.65263 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R37 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R38 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R39 2.65188 -0.00000 0.00000 -0.00000 -0.00000 2.65188 R40 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63656 -0.00000 0.00000 -0.00000 -0.00000 2.63656 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62022 0.00000 0.00000 0.00000 0.00000 2.62022 R48 2.62847 -0.00000 0.00000 -0.00000 -0.00000 2.62847 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61755 -0.00000 0.00000 -0.00000 -0.00000 2.61755 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55998 0.00000 0.00000 0.00000 0.00000 1.55998 A2 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A3 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12346 -0.00000 0.00000 0.00000 0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 -0.00000 0.00000 0.00000 0.00000 1.77516 A7 1.77909 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95382 -0.00000 0.00000 -0.00000 -0.00000 1.95382 A9 2.02275 0.00000 0.00000 0.00000 0.00000 2.02275 A10 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93238 0.00000 0.00000 0.00000 0.00000 1.93238 A13 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96927 0.00000 0.00000 0.00000 0.00000 1.96927 A16 1.87554 -0.00000 0.00000 0.00000 0.00000 1.87554 A17 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A18 1.93376 -0.00000 0.00000 0.00000 0.00000 1.93376 A19 1.90465 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89104 0.00000 0.00000 -0.00000 -0.00000 1.89104 A21 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A22 1.92644 0.00000 0.00000 -0.00000 -0.00000 1.92644 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90173 -0.00000 0.00000 0.00000 0.00000 1.90173 A25 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A26 1.92652 0.00000 0.00000 0.00000 0.00000 1.92652 A27 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A28 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A29 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87953 A30 1.92356 -0.00000 0.00000 -0.00000 -0.00000 1.92356 A31 1.90456 0.00000 0.00000 -0.00000 -0.00000 1.90456 A32 1.88914 -0.00000 0.00000 -0.00000 -0.00000 1.88914 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A35 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A36 1.89358 -0.00000 0.00000 0.00000 0.00000 1.89358 A37 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A38 1.88865 0.00000 0.00000 -0.00000 -0.00000 1.88865 A39 1.98746 -0.00000 0.00000 0.00000 0.00000 1.98746 A40 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A41 2.15399 0.00000 0.00000 0.00000 0.00000 2.15400 A42 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24939 A45 1.99133 0.00000 0.00000 0.00000 0.00000 1.99133 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A50 2.07066 -0.00000 0.00000 -0.00000 -0.00000 2.07066 A51 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A52 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A53 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A54 2.09220 0.00000 0.00000 -0.00000 -0.00000 2.09220 A55 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A56 2.09099 0.00000 0.00000 0.00000 0.00000 2.09099 A57 2.09635 0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09764 -0.00000 0.00000 -0.00000 -0.00000 2.09764 A59 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A60 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A61 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A62 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A63 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A64 2.08075 -0.00000 0.00000 0.00000 0.00000 2.08075 A65 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A70 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A74 2.13936 -0.00000 0.00000 -0.00000 -0.00000 2.13936 A75 2.06174 0.00000 0.00000 0.00000 0.00000 2.06175 A76 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.07993 -0.00000 0.00000 -0.00000 -0.00000 2.07993 A79 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.07683 0.00000 0.00000 -0.00000 -0.00000 2.07683 A82 2.05473 -0.00000 0.00000 -0.00000 -0.00000 2.05473 A83 2.15136 0.00000 0.00000 0.00000 0.00000 2.15136 A84 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D2 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D3 0.00465 0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12171 0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23604 0.00000 0.00000 0.00000 0.00000 1.23604 D6 -0.86059 0.00000 0.00000 0.00000 0.00000 -0.86059 D7 -2.95589 0.00000 0.00000 0.00000 0.00000 -2.95589 D8 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D9 3.04142 -0.00000 0.00000 0.00000 0.00000 3.04142 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13603 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03443 D13 0.12522 0.00000 0.00000 0.00000 0.00000 0.12522 D14 -1.34077 0.00000 0.00000 -0.00000 -0.00000 -1.34077 D15 2.80563 -0.00000 0.00000 -0.00000 -0.00000 2.80563 D16 0.76767 -0.00000 0.00000 -0.00000 -0.00000 0.76767 D17 1.66842 -0.00000 0.00000 -0.00000 -0.00000 1.66842 D18 -0.46836 -0.00000 0.00000 -0.00000 -0.00000 -0.46837 D19 -2.50632 -0.00000 0.00000 -0.00000 -0.00000 -2.50632 D20 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D21 3.12647 -0.00000 0.00000 -0.00000 -0.00000 3.12647 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D23 -3.13335 -0.00000 0.00000 -0.00000 -0.00000 -3.13335 D24 0.00855 0.00000 0.00000 0.00000 0.00000 0.00855 D25 3.13107 0.00000 0.00000 0.00000 0.00000 3.13107 D26 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D27 3.14133 0.00000 0.00000 0.00000 0.00000 3.14134 D28 0.00901 -0.00000 0.00000 -0.00000 -0.00000 0.00901 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.22782 -0.00000 0.00000 -0.00000 -0.00000 1.22782 D31 -2.94378 -0.00000 0.00000 -0.00000 -0.00000 -2.94378 D32 -0.82463 0.00000 0.00000 -0.00000 -0.00000 -0.82463 D33 -2.95156 0.00000 0.00000 0.00000 0.00000 -2.95156 D34 -0.83997 -0.00000 0.00000 -0.00000 -0.00000 -0.83997 D35 1.27918 0.00000 0.00000 0.00000 0.00000 1.27918 D36 -0.87081 -0.00000 0.00000 0.00000 0.00000 -0.87081 D37 1.24078 -0.00000 0.00000 -0.00000 -0.00000 1.24078 D38 -2.92325 0.00000 0.00000 0.00000 0.00000 -2.92325 D39 -0.99641 0.00000 0.00000 -0.00000 -0.00000 -0.99641 D40 1.14301 0.00000 0.00000 -0.00000 -0.00000 1.14301 D41 -3.08216 0.00000 0.00000 -0.00000 -0.00000 -3.08216 D42 -3.10160 0.00000 0.00000 -0.00000 -0.00000 -3.10160 D43 -0.96219 0.00000 0.00000 0.00000 0.00000 -0.96219 D44 1.09583 0.00000 0.00000 0.00000 0.00000 1.09583 D45 1.06152 -0.00000 0.00000 -0.00000 -0.00000 1.06152 D46 -3.08225 -0.00000 0.00000 -0.00000 -0.00000 -3.08225 D47 -1.02423 -0.00000 0.00000 -0.00000 -0.00000 -1.02423 D48 0.02293 0.00000 0.00000 0.00000 0.00000 0.02294 D49 -3.09486 0.00000 0.00000 0.00000 0.00000 -3.09486 D50 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 D51 -1.01134 0.00000 0.00000 0.00000 0.00000 -1.01133 D52 -2.07232 0.00000 0.00000 0.00000 0.00000 -2.07232 D53 1.09307 0.00000 0.00000 0.00000 0.00000 1.09307 D54 1.02196 0.00000 0.00000 -0.00000 -0.00000 1.02196 D55 3.11827 0.00000 0.00000 -0.00000 -0.00000 3.11827 D56 -1.07098 0.00000 0.00000 -0.00000 -0.00000 -1.07098 D57 -1.11825 -0.00000 0.00000 -0.00000 -0.00000 -1.11825 D58 0.97806 -0.00000 0.00000 -0.00000 -0.00000 0.97806 D59 3.07200 -0.00000 0.00000 -0.00000 -0.00000 3.07199 D60 3.09273 0.00000 0.00000 -0.00000 -0.00000 3.09273 D61 -1.09415 0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99979 -0.00000 0.00000 -0.00000 -0.00000 0.99979 D63 2.28036 -0.00000 0.00000 0.00001 0.00001 2.28037 D64 -0.86664 -0.00000 0.00000 0.00000 0.00000 -0.86663 D65 -1.85335 0.00000 0.00000 0.00001 0.00001 -1.85334 D66 1.28283 0.00000 0.00000 0.00000 0.00000 1.28284 D67 0.22826 -0.00000 0.00000 0.00001 0.00001 0.22827 D68 -2.91874 -0.00000 0.00000 0.00000 0.00000 -2.91873 D69 -0.00865 0.00000 0.00000 0.00000 0.00000 -0.00865 D70 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D71 3.11607 0.00000 0.00000 0.00000 0.00000 3.11607 D72 -0.01791 -0.00000 0.00000 -0.00000 -0.00000 -0.01791 D73 3.00548 -0.00000 0.00000 -0.00000 -0.00000 3.00547 D74 -0.13617 -0.00000 0.00000 -0.00000 -0.00000 -0.13617 D75 -0.14412 -0.00000 0.00000 -0.00000 -0.00000 -0.14412 D76 2.99742 -0.00000 0.00000 -0.00000 -0.00000 2.99742 D77 3.13749 0.00000 0.00000 0.00000 0.00000 3.13749 D78 -0.01541 0.00000 0.00000 0.00000 0.00000 -0.01541 D79 -0.00405 -0.00000 0.00000 -0.00000 -0.00000 -0.00405 D80 3.12623 0.00000 0.00000 -0.00000 -0.00000 3.12623 D81 -3.13885 -0.00000 0.00000 -0.00000 -0.00000 -3.13885 D82 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D83 0.00270 0.00000 0.00000 0.00000 0.00000 0.00270 D84 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D85 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D86 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D87 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D88 0.00858 -0.00000 0.00000 0.00000 0.00000 0.00858 D89 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D92 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D93 -3.14102 -0.00000 0.00000 -0.00000 -0.00000 -3.14102 D94 0.00253 -0.00000 0.00000 0.00000 0.00000 0.00253 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D97 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D100 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D101 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12486 D102 0.01463 -0.00000 0.00000 -0.00000 -0.00000 0.01463 D103 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D104 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D105 0.00866 0.00000 0.00000 0.00000 0.00000 0.00867 D106 3.12437 0.00000 0.00000 0.00000 0.00000 3.12438 D107 -3.10996 0.00000 0.00000 -0.00000 -0.00000 -3.10996 D108 0.00575 0.00000 0.00000 -0.00000 -0.00000 0.00575 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D112 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D113 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D118 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D119 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D120 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D121 3.11519 -0.00000 0.00000 0.00000 0.00000 3.11519 D122 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D123 -0.02146 -0.00000 0.00000 0.00000 0.00000 -0.02146 D124 -3.13748 0.00000 0.00000 0.00000 0.00000 -3.13747 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.747792D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891119 8.115947 6.734983 2 9 0 -1.791937 10.949519 2.997472 3 9 0 2.396723 9.334834 -0.053862 4 8 0 1.184688 8.322985 4.473240 5 7 0 1.085223 11.292213 4.953867 6 7 0 2.378171 11.061309 5.302318 7 7 0 2.196502 12.988706 4.104232 8 7 0 -0.464642 7.305131 6.527849 9 7 0 3.548987 3.960020 12.091070 10 6 0 2.991987 12.110115 4.769771 11 6 0 1.002942 12.432803 4.238036 12 6 0 0.042630 10.326437 5.221875 13 6 0 0.056771 9.134130 4.229063 14 6 0 -1.257972 8.307097 4.409500 15 6 0 -1.271858 7.084600 3.492925 16 6 0 -1.414215 7.883914 5.840441 17 6 0 -2.157679 7.386008 8.099163 18 6 0 -0.862712 7.018644 7.816688 19 6 0 2.796310 4.481714 11.363962 20 6 0 0.072683 6.369830 8.736536 21 6 0 -0.237537 6.209275 10.096762 22 6 0 0.648479 5.590874 10.960708 23 6 0 1.879783 5.116783 10.478919 24 6 0 2.202782 5.274145 9.122379 25 6 0 1.306839 5.893453 8.267137 26 6 0 0.175056 9.634662 2.799312 27 6 0 1.247659 9.245848 1.995277 28 6 0 1.349937 9.728336 0.699327 29 6 0 0.419751 10.598166 0.150966 30 6 0 -0.650839 10.998356 0.943656 31 6 0 -0.750684 10.514560 2.237721 32 1 0 4.059507 12.246522 4.876920 33 1 0 0.063286 12.812892 3.860036 34 1 0 1.017374 7.871929 5.320593 35 1 0 -2.098673 8.958467 4.151172 36 1 0 -2.714943 7.256072 9.015658 37 1 0 -1.178788 6.581144 10.488957 38 1 0 0.399199 5.474531 12.009910 39 1 0 3.153071 4.908036 8.748572 40 1 0 1.554684 6.009643 7.217726 41 1 0 1.996458 8.570161 2.388581 42 1 0 0.534633 10.953877 -0.866256 43 1 0 -1.404762 11.683087 0.572606 44 1 0 -0.911956 10.854678 5.179712 45 1 0 0.181928 9.948381 6.237378 46 1 0 -0.411237 6.444398 3.700791 47 1 0 -2.182462 6.500318 3.642480 48 1 0 -1.229389 7.388459 2.443831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817293 0.000000 3 F 8.691109 5.427957 0.000000 4 O 4.665892 4.235194 4.794530 0.000000 5 N 5.391877 3.496137 5.534321 3.009521 0.000000 6 N 6.204281 4.765985 5.627585 3.100031 1.358840 7 N 7.519875 4.614201 5.539009 4.788412 2.198842 8 N 2.566733 5.244695 7.458285 2.824488 4.558105 9 N 9.350634 12.651959 13.331005 9.091572 10.524773 10 C 7.377423 5.232013 5.596781 4.206735 2.082931 11 C 6.327219 3.398600 5.473611 4.120553 1.349122 12 C 3.972738 2.949888 5.861607 2.424577 1.446220 13 C 4.000798 2.868828 4.884578 1.410595 2.498075 14 C 2.848083 3.043244 5.859577 2.443544 3.833773 15 C 3.767841 3.931100 5.576892 2.920485 5.039265 16 C 1.742208 4.197985 7.167373 2.969229 4.318531 17 C 1.712231 6.233749 9.540037 5.019628 5.972248 18 C 2.547272 6.288090 8.828036 4.131803 5.500327 19 C 8.184250 11.527474 12.412862 8.052002 9.507894 20 C 3.979857 7.575435 9.563655 4.819446 6.289967 21 C 4.688119 8.676750 10.942742 6.173693 7.350872 22 C 6.063126 9.903728 11.764112 7.059687 8.293260 23 C 6.765616 10.172236 11.357758 6.843323 8.324270 24 C 6.302645 9.256464 10.036444 5.652118 7.405578 25 C 4.990975 7.933195 9.070280 4.506795 6.338256 26 C 5.215116 2.374274 3.628540 2.354122 2.866703 27 C 6.393041 3.625746 2.351007 2.644985 3.601007 28 C 7.550861 4.079722 1.348295 4.030477 4.540583 29 C 7.776410 3.621825 2.355076 4.944051 4.898205 30 C 6.845919 2.350032 3.612476 4.794240 4.379732 31 C 5.528125 1.360375 4.068080 3.680518 3.369384 32 H 8.296098 6.281237 5.962833 4.880746 3.124578 33 H 6.249409 2.767315 5.732401 4.668279 2.133843 34 H 4.163696 4.770815 5.738245 0.974398 3.440557 35 H 2.830881 2.321508 6.167053 3.359766 4.028385 36 H 2.443747 7.121239 10.616335 6.081035 6.872398 37 H 4.402275 8.693733 11.468135 6.693944 7.612959 38 H 6.754859 10.770357 12.822894 8.095188 9.170812 39 H 7.132845 9.696792 9.881874 5.815055 7.709312 40 H 4.943150 7.308405 8.040019 3.608413 5.766368 41 H 6.556365 4.514867 2.590456 2.250749 3.849754 42 H 8.807296 4.510138 2.597819 5.987854 5.855891 43 H 7.273832 2.562812 4.511988 5.762854 5.054528 44 H 3.719759 2.354895 6.375545 3.362215 2.056980 45 H 3.612346 3.923699 6.697870 2.599928 2.066211 46 H 4.260307 4.764148 5.507874 2.583165 5.225984 47 H 3.560341 4.512641 6.531949 3.917905 5.946408 48 H 4.658816 3.647482 4.814097 3.289317 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867482 6.727453 0.000000 9 N 9.893748 12.129961 7.632065 0.000000 10 C 1.326790 1.359287 6.174706 10.969763 0.000000 11 C 2.214711 1.323449 5.804314 11.829646 2.084027 12 C 2.449746 3.602217 3.330342 10.000582 3.476293 13 C 3.202310 4.410418 2.983542 10.038831 4.214777 14 C 4.648047 5.826152 2.474007 10.050395 5.714446 15 C 5.693050 6.874713 3.148173 10.340776 6.713159 16 C 4.976706 6.489268 1.307367 8.893856 6.198526 17 C 6.473339 8.143009 2.311265 7.761362 7.740872 18 C 5.759212 7.666992 1.379001 6.862114 7.075697 19 C 8.955972 11.199659 6.480238 1.169347 10.085343 20 C 6.254527 8.353345 2.458008 5.398590 7.563626 21 C 7.305536 9.369933 3.740270 4.834684 8.580593 22 C 8.058218 10.204683 4.881389 3.514306 9.290868 23 C 7.898290 10.134304 5.088827 2.592946 9.096047 24 C 6.936490 9.203059 4.239298 3.514586 8.142391 25 C 6.053481 8.274291 2.855890 4.836098 7.329269 26 C 3.626854 4.127792 4.442737 11.398321 4.236234 27 C 3.938334 4.399657 5.219441 11.625882 4.352531 28 C 4.901184 4.789579 6.567822 12.956894 4.993768 29 C 5.530491 4.949731 7.231242 14.015105 5.498704 30 C 5.308182 4.696603 6.697595 13.836240 5.398643 31 C 4.413663 4.276818 5.365393 12.591173 4.792146 32 H 2.100615 2.149109 6.900060 10.998668 1.081520 33 H 3.241437 2.154334 6.142586 12.580674 3.146236 34 H 3.467599 5.389924 1.993765 8.218969 4.707942 35 H 5.078308 5.890124 3.324480 10.950913 6.019167 36 H 7.362644 9.005970 3.354915 7.717444 8.611524 37 H 7.721727 9.654748 4.089565 5.638165 8.981869 38 H 8.950989 11.054088 5.843827 3.495925 10.157418 39 H 7.095062 9.369213 4.874990 3.496824 8.229626 40 H 5.465002 7.668970 2.496377 5.650458 6.728602 41 H 3.852451 4.744156 4.979041 10.853664 4.380915 42 H 6.439059 5.622108 8.305702 15.029726 6.256220 43 H 6.088297 5.210195 7.450855 14.726180 6.093435 44 H 3.298888 3.920872 3.823198 10.733275 4.121279 45 H 2.633710 4.225210 2.736639 9.025699 3.837108 46 H 5.626860 7.056277 2.955667 9.604805 6.695148 47 H 6.660110 7.841411 3.453112 10.520517 7.714631 48 H 5.888570 6.771737 4.155837 11.298508 6.747151 11 12 13 14 15 11 C 0.000000 12 C 2.515336 0.000000 13 C 3.431700 1.551603 0.000000 14 C 4.707715 2.535597 1.563678 0.000000 15 C 5.859452 3.902135 2.551024 1.528006 0.000000 16 C 5.394696 2.910488 2.514633 1.500363 2.483949 17 C 7.097040 4.665434 4.789300 3.907876 4.700315 18 C 6.752817 4.300488 4.265183 3.664052 4.343580 19 C 10.826579 8.914526 8.947449 8.912649 9.234622 20 C 7.606677 5.292304 5.287619 4.924113 5.460233 21 C 8.636884 6.387021 6.562872 6.147121 6.741416 22 C 9.598539 7.465039 7.630192 7.343756 7.854088 23 C 9.656171 7.625755 7.650043 7.540654 7.912602 24 C 8.748875 6.738386 6.591615 6.586869 6.858690 25 C 7.686944 5.524780 5.326415 5.223533 5.555323 26 C 3.253446 2.522876 1.519445 2.531542 3.012885 27 C 3.904681 3.609807 2.533870 3.603875 3.641690 28 C 4.467327 4.745548 3.805837 4.752525 4.654818 29 C 4.517759 5.092169 4.348107 5.118483 5.135696 30 C 3.955447 4.385833 3.843169 4.429849 4.711891 31 C 3.279652 3.093528 2.554019 3.137970 3.689414 32 H 3.128172 4.465537 5.111614 6.634239 7.548796 33 H 1.081806 2.835047 3.697230 4.727560 5.893276 34 H 4.687612 2.642817 1.925447 2.489310 3.033289 35 H 4.658173 2.757341 2.163992 1.094437 2.151345 36 H 7.965355 5.605724 5.841317 4.944098 5.710734 37 H 8.836056 6.577328 6.872454 6.320205 7.014742 38 H 10.449119 8.351380 8.605318 8.278640 8.827445 39 H 9.032724 7.174365 6.919025 7.059636 7.206889 40 H 7.102109 4.990435 4.575836 4.590802 4.797814 41 H 4.396312 3.863872 2.732731 3.839873 3.756108 42 H 5.334823 6.140122 5.431585 6.168669 6.102226 43 H 4.449100 5.054814 4.690729 5.112789 5.449037 44 H 2.654066 1.091810 2.191449 2.683863 4.145874 45 H 3.292991 1.092509 2.170714 2.847501 4.224542 46 H 6.176531 4.194034 2.780785 2.165382 1.092582 47 H 6.759872 4.699438 3.506453 2.169667 1.092224 48 H 5.800679 4.238783 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605743 5.692768 0.000000 20 C 3.590359 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010323 2.498931 3.714094 1.404361 22 C 5.977447 4.391522 3.769229 2.450720 2.425954 23 C 6.326367 5.207084 4.269172 1.423599 2.805644 24 C 5.537570 4.951823 3.761032 2.450493 2.426257 25 C 4.153905 3.776085 2.485138 3.715085 1.403713 26 C 3.852190 6.211805 5.752789 10.333300 6.776447 27 C 4.870907 7.232756 6.580497 10.623915 7.422710 28 C 6.121559 8.517479 7.930642 11.973032 8.803844 29 C 6.565115 8.951813 8.556927 12.991933 9.576602 30 C 5.853289 8.156035 7.944908 12.764491 9.092618 31 C 4.510007 6.791463 6.584744 11.500638 7.751858 32 H 7.065575 8.524133 7.758942 10.196550 8.082506 33 H 5.513605 7.235603 7.077138 11.540661 8.080432 34 H 2.486567 4.247062 3.239338 7.154054 3.849339 35 H 2.115839 4.250029 4.327415 9.799312 5.695734 36 H 3.488277 1.080458 2.219157 6.601932 2.938400 37 H 4.833357 2.705023 2.726230 4.579808 2.163750 38 H 6.867018 5.048297 4.643254 2.673776 3.409274 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771495 4.056224 2.687126 4.589932 2.152405 41 H 4.900915 7.160294 6.328223 9.895081 6.988483 42 H 7.629055 10.017833 9.634945 14.020782 10.650845 43 H 6.494913 8.699474 8.632936 13.636794 9.852071 44 H 3.084521 4.701776 4.655237 9.623454 5.808130 45 H 2.639556 3.937735 3.488388 7.937336 4.366206 46 H 2.766998 4.825181 4.180216 8.536081 5.059492 47 H 2.708427 4.543907 4.408449 9.406605 5.572442 48 H 3.437528 5.731013 5.398037 10.209023 6.506237 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403314 0.000000 25 C 2.415029 2.789321 2.413185 1.384809 0.000000 26 C 8.071945 9.120567 9.071588 7.943989 6.721212 27 C 8.778420 9.700351 9.456265 8.214760 7.111842 28 C 10.159511 11.086324 10.825322 9.566346 8.484099 29 C 10.890972 11.915361 11.783204 10.583509 9.423030 30 C 10.338543 11.457330 11.485565 10.382738 9.139251 31 C 8.975707 10.113893 10.196700 9.142397 7.870317 32 H 9.064198 9.640811 9.325598 8.371702 7.709231 33 H 9.088179 10.144927 10.312098 9.439407 8.297445 34 H 5.210663 6.095096 5.911253 4.754709 3.560938 35 H 6.809693 8.078199 8.403989 7.535890 6.158976 36 H 2.898640 4.227140 5.275339 5.303154 4.311815 37 H 1.085383 2.131217 3.391063 3.874376 3.404077 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873821 3.396803 2.142123 1.084524 41 H 8.365439 9.174669 8.797330 7.500022 6.495980 42 H 11.970600 12.986602 12.829424 11.610983 10.470104 43 H 11.046926 12.216526 12.330435 11.277745 10.003922 44 H 6.797941 7.972610 8.294507 7.509232 6.250520 45 H 5.389964 6.443243 6.649641 5.852825 4.672022 46 H 6.402648 7.386332 7.276975 6.131574 4.909872 47 H 6.747237 7.899226 8.071735 7.124827 5.825029 48 H 7.806510 8.904767 8.910112 7.800841 6.525212 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386630 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382383 1.390925 0.000000 31 C 1.395205 2.379450 2.719818 2.394046 1.385147 32 H 5.121252 5.021394 5.579903 6.188662 6.262255 33 H 3.352428 4.195697 4.600005 4.334661 3.508246 34 H 3.189606 3.605331 4.991287 5.874910 5.631612 35 H 2.730313 3.991041 4.939721 5.003271 4.067620 36 H 7.256221 8.303444 9.581060 9.978911 9.133588 37 H 8.383765 9.226641 10.589435 11.205618 10.531062 38 H 10.109008 10.734784 12.121388 12.918460 12.412783 39 H 8.161082 8.249497 9.553896 10.666183 10.605585 40 H 5.879330 6.151525 7.507338 8.501866 8.313576 41 H 2.149271 1.082562 2.147775 3.406718 3.871966 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413222 3.872914 3.380158 2.164181 1.083944 44 H 2.887271 4.170479 5.143798 5.208409 4.246527 45 H 3.452357 4.429984 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784848 5.526807 5.328953 47 H 4.011601 4.692222 5.617837 5.979510 5.464601 48 H 2.672875 3.128396 3.895028 4.275409 3.951785 31 32 33 34 35 31 C 0.000000 32 H 5.753520 0.000000 33 H 2.928615 4.162284 0.000000 34 H 4.428727 5.346819 5.239907 0.000000 35 H 2.810657 7.018632 4.428930 3.501122 0.000000 36 H 7.772804 9.376935 8.073242 5.288003 5.190488 37 H 9.150843 9.541027 9.182594 5.762052 6.831206 38 H 11.055306 10.494630 10.972002 7.132784 8.951923 39 H 9.437351 8.346537 9.794453 5.009681 8.069875 40 H 7.099961 7.117034 7.731918 2.712181 5.607703 41 H 3.369010 4.895266 4.889080 3.169042 4.475221 42 H 3.388173 6.861468 5.100583 6.928820 6.007541 43 H 2.136793 6.978740 3.773437 6.552484 4.550956 44 H 2.965973 5.171494 2.554847 3.555130 2.462074 45 H 4.145791 4.708282 3.724413 2.418701 3.245509 46 H 4.338435 7.418589 6.388134 2.588925 3.061180 47 H 4.487479 8.573498 6.703679 3.864755 2.511630 48 H 3.169250 7.582421 5.753357 3.682044 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232916 0.000000 38 H 4.673041 2.455184 0.000000 39 H 6.325994 4.959157 4.305933 0.000000 40 H 4.797485 4.301097 4.958479 2.472219 0.000000 41 H 8.236642 8.924935 10.232503 7.429562 5.483799 42 H 11.040187 12.288103 13.994185 11.655614 9.530830 43 H 9.622898 11.154143 13.138202 11.555154 9.225178 44 H 5.560145 6.820732 8.792992 8.038890 5.806219 45 H 4.833138 5.591579 7.306481 6.367014 4.284764 46 H 5.849247 6.832791 8.404695 6.367479 4.052492 47 H 5.452132 6.920127 8.816524 7.554830 5.195133 48 H 6.738939 8.085689 9.890666 8.068966 5.695811 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217410 4.706861 0.000000 45 H 4.472722 7.183108 6.133224 1.771049 0.000000 46 H 3.469547 6.487526 6.181949 4.678515 4.366236 47 H 4.829066 6.895324 6.073717 4.789334 4.920668 48 H 3.435922 5.175003 4.687864 4.427243 4.789156 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417126 0.0696949 0.0646266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8618767454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.000001 -0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 909 682. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2429 1662. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000811 0.000000460 0.000001743 2 9 -0.000001094 0.000000667 0.000001539 3 9 -0.000003152 0.000000171 -0.000001052 4 8 -0.000000482 0.000000060 -0.000000516 5 7 0.000000330 -0.000000171 -0.000000125 6 7 0.000000291 -0.000000374 -0.000000864 7 7 -0.000000065 -0.000000286 -0.000000673 8 7 0.000000413 -0.000000080 0.000000299 9 7 0.000002959 -0.000001179 -0.000002309 10 6 0.000000287 -0.000000505 -0.000001209 11 6 0.000000069 0.000000202 -0.000000129 12 6 0.000000274 0.000000189 0.000000308 13 6 -0.000000644 0.000000062 0.000000070 14 6 -0.000000658 0.000000441 0.000000973 15 6 -0.000001400 0.000000471 0.000000820 16 6 -0.000000150 0.000000399 0.000000917 17 6 0.000001285 0.000000173 0.000001328 18 6 0.000001100 0.000000096 0.000000645 19 6 0.000002830 -0.000001167 -0.000001675 20 6 0.000001544 -0.000000269 -0.000000019 21 6 0.000002251 -0.000000338 0.000000121 22 6 0.000002606 -0.000000561 -0.000000466 23 6 0.000002195 -0.000000698 -0.000001263 24 6 0.000001546 -0.000000696 -0.000001403 25 6 0.000001082 -0.000000423 -0.000000825 26 6 -0.000001291 0.000000221 0.000000323 27 6 -0.000001839 0.000000154 -0.000000597 28 6 -0.000002483 0.000000209 -0.000000448 29 6 -0.000002661 0.000000426 0.000000178 30 6 -0.000002166 0.000000658 0.000000706 31 6 -0.000001438 0.000000493 0.000000802 32 1 0.000000344 -0.000000633 -0.000001816 33 1 -0.000000144 0.000000181 0.000000577 34 1 -0.000000165 -0.000000201 -0.000000414 35 1 -0.000000711 0.000000600 0.000001452 36 1 0.000001816 0.000000248 0.000001622 37 1 0.000002553 -0.000000182 0.000000689 38 1 0.000003241 -0.000000626 -0.000000315 39 1 0.000001232 -0.000000845 -0.000001967 40 1 0.000000535 -0.000000384 -0.000000971 41 1 -0.000001773 -0.000000012 -0.000000941 42 1 -0.000003206 0.000000552 0.000000121 43 1 -0.000002242 0.000000794 0.000001295 44 1 0.000000253 0.000000277 0.000000953 45 1 0.000000748 -0.000000098 0.000000207 46 1 -0.000001423 0.000000297 0.000000227 47 1 -0.000001441 0.000000638 0.000001270 48 1 -0.000001970 0.000000590 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000041 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 32 DE= -1.19D-10 DEPred=-3.75D-12 R= 3.18D+01 Trust test= 3.18D+01 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00285 0.00309 0.00379 0.00659 Eigenvalues --- 0.00899 0.01024 0.01105 0.01289 0.01562 Eigenvalues --- 0.01649 0.01818 0.01907 0.02037 0.02047 Eigenvalues --- 0.02121 0.02130 0.02147 0.02173 0.02179 Eigenvalues --- 0.02200 0.02208 0.02215 0.02215 0.02231 Eigenvalues --- 0.02241 0.02253 0.02256 0.02264 0.02427 Eigenvalues --- 0.02451 0.02632 0.03369 0.04161 0.04523 Eigenvalues --- 0.04689 0.05078 0.05133 0.05429 0.05598 Eigenvalues --- 0.05626 0.05933 0.06579 0.06935 0.06975 Eigenvalues --- 0.07408 0.08434 0.08937 0.09569 0.12505 Eigenvalues --- 0.15067 0.15620 0.15729 0.15951 0.15991 Eigenvalues --- 0.15998 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16025 0.16030 0.16104 0.16690 0.16905 Eigenvalues --- 0.19255 0.20075 0.21280 0.21680 0.22057 Eigenvalues --- 0.22809 0.22945 0.23239 0.23687 0.23882 Eigenvalues --- 0.24117 0.24297 0.24534 0.24990 0.24994 Eigenvalues --- 0.25010 0.25129 0.25410 0.25939 0.26465 Eigenvalues --- 0.28710 0.29477 0.29618 0.30082 0.31431 Eigenvalues --- 0.32334 0.33629 0.34233 0.34477 0.34533 Eigenvalues --- 0.34607 0.34742 0.34784 0.35271 0.35395 Eigenvalues --- 0.35417 0.35443 0.35491 0.35531 0.35613 Eigenvalues --- 0.35816 0.35899 0.35993 0.36601 0.37091 Eigenvalues --- 0.38765 0.41324 0.41445 0.42290 0.42331 Eigenvalues --- 0.43068 0.43727 0.45199 0.45480 0.45996 Eigenvalues --- 0.46387 0.46741 0.46901 0.47150 0.47505 Eigenvalues --- 0.47974 0.48757 0.49037 0.50590 0.51695 Eigenvalues --- 0.52173 0.53410 0.53716 0.55303 0.59172 Eigenvalues --- 0.62411 0.68023 1.22380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.36294256D-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= 1.77940507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000428 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 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29230 R2 3.23565 0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57074 0.00000 0.00000 0.00000 0.00000 2.57074 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66564 0.00000 0.00000 0.00000 0.00000 2.66564 R6 1.84135 0.00000 0.00000 0.00000 0.00000 1.84135 R7 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R8 2.54947 0.00000 0.00000 0.00000 0.00000 2.54947 R9 2.73296 -0.00000 0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 -0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 0.00000 0.00000 0.00000 0.00000 2.56868 R12 2.50096 -0.00000 0.00000 -0.00000 -0.00000 2.50096 R13 2.47057 0.00000 0.00000 0.00000 0.00000 2.47057 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06322 0.00000 0.00000 0.00000 0.00000 2.06322 R20 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R21 2.95492 0.00000 0.00000 0.00000 0.00000 2.95492 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88751 -0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83528 -0.00000 0.00000 -0.00000 -0.00000 2.83527 R25 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 -0.00000 -0.00000 2.06468 R27 2.06400 0.00000 0.00000 -0.00000 -0.00000 2.06400 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 0.00000 0.00000 0.00000 0.00000 2.76575 R32 2.69021 0.00000 0.00000 0.00000 0.00000 2.69021 R33 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R34 2.65263 -0.00000 0.00000 -0.00000 -0.00000 2.65263 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R37 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R38 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R39 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R40 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62022 -0.00000 0.00000 -0.00000 -0.00000 2.62022 R48 2.62847 0.00000 0.00000 0.00000 0.00000 2.62847 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 0.00000 0.00000 0.00000 0.00000 2.61755 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55998 0.00000 0.00000 0.00000 0.00000 1.55998 A2 1.85399 0.00000 0.00000 0.00000 0.00000 1.85399 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 -0.00000 0.00000 -0.00000 -0.00000 1.77516 A7 1.77908 0.00000 0.00000 0.00000 0.00000 1.77908 A8 1.95382 0.00000 0.00000 0.00000 0.00000 1.95382 A9 2.02275 0.00000 0.00000 -0.00000 -0.00000 2.02275 A10 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A11 2.14675 -0.00000 0.00000 0.00000 0.00000 2.14675 A12 1.93238 -0.00000 0.00000 -0.00000 -0.00000 1.93238 A13 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96927 0.00000 0.00000 0.00000 0.00000 1.96927 A16 1.87554 -0.00000 0.00000 0.00000 0.00000 1.87554 A17 1.88749 0.00000 0.00000 0.00000 0.00000 1.88749 A18 1.93376 0.00000 0.00000 0.00000 0.00000 1.93376 A19 1.90465 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89104 0.00000 0.00000 0.00000 0.00000 1.89104 A21 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A22 1.92644 0.00000 0.00000 0.00000 0.00000 1.92644 A23 1.86509 -0.00000 0.00000 -0.00000 -0.00000 1.86509 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92801 0.00000 0.00000 -0.00000 -0.00000 1.92801 A26 1.92652 -0.00000 0.00000 -0.00000 -0.00000 1.92652 A27 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A28 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A29 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87953 A30 1.92356 -0.00000 0.00000 -0.00000 -0.00000 1.92356 A31 1.90456 0.00000 0.00000 -0.00000 -0.00000 1.90456 A32 1.88914 -0.00000 0.00000 -0.00000 -0.00000 1.88914 A33 1.92572 0.00000 0.00000 0.00000 0.00000 1.92572 A34 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A35 1.93154 -0.00000 0.00000 -0.00000 -0.00000 1.93154 A36 1.89358 -0.00000 0.00000 -0.00000 -0.00000 1.89358 A37 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A38 1.88865 0.00000 0.00000 0.00000 0.00000 1.88865 A39 1.98746 -0.00000 0.00000 0.00000 0.00000 1.98746 A40 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A41 2.15400 -0.00000 0.00000 -0.00000 -0.00000 2.15399 A42 1.93215 0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24939 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08864 -0.00000 0.00000 -0.00000 -0.00000 2.08864 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11559 0.00000 0.00000 0.00000 0.00000 2.11559 A49 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A50 2.07066 -0.00000 0.00000 0.00000 0.00000 2.07066 A51 2.11123 0.00000 0.00000 -0.00000 -0.00000 2.11123 A52 2.09715 -0.00000 0.00000 -0.00000 -0.00000 2.09715 A53 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A54 2.09220 0.00000 0.00000 0.00000 0.00000 2.09220 A55 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A56 2.09099 -0.00000 0.00000 -0.00000 -0.00000 2.09099 A57 2.09635 0.00000 0.00000 0.00000 0.00000 2.09635 A58 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A59 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A60 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A61 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.11073 0.00000 0.00000 -0.00000 -0.00000 2.11073 A64 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A65 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A66 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A67 2.13513 0.00000 0.00000 -0.00000 -0.00000 2.13513 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A71 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A72 2.06895 -0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07488 -0.00000 0.00000 -0.00000 -0.00000 2.07488 A74 2.13936 0.00000 0.00000 0.00000 0.00000 2.13936 A75 2.06175 0.00000 0.00000 0.00000 0.00000 2.06175 A76 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A77 2.12009 -0.00000 0.00000 -0.00000 -0.00000 2.12009 A78 2.07993 -0.00000 0.00000 -0.00000 -0.00000 2.07993 A79 2.12001 0.00000 0.00000 0.00000 0.00000 2.12001 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.07683 0.00000 0.00000 -0.00000 -0.00000 2.07683 A82 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 A83 2.15136 -0.00000 0.00000 -0.00000 -0.00000 2.15136 A84 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00033 0.00000 0.00000 0.00000 0.00000 0.00033 D2 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12171 -0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23604 0.00000 0.00000 0.00000 0.00000 1.23604 D6 -0.86059 0.00000 0.00000 0.00000 0.00000 -0.86059 D7 -2.95589 0.00000 0.00000 0.00000 0.00000 -2.95589 D8 0.01021 -0.00000 0.00000 -0.00000 -0.00000 0.01021 D9 3.04142 -0.00000 0.00000 -0.00000 -0.00000 3.04142 D10 -0.01250 0.00000 0.00000 0.00000 0.00000 -0.01250 D11 -3.13603 0.00000 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0.00000 0.00000 -0.00461 D121 3.11519 0.00000 0.00000 0.00000 0.00000 3.11519 D122 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D123 -0.02146 0.00000 0.00000 0.00000 0.00000 -0.02146 D124 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.286615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891117 8.115953 6.734985 2 9 0 -1.791939 10.949516 2.997470 3 9 0 2.396727 9.334833 -0.053858 4 8 0 1.184690 8.322988 4.473244 5 7 0 1.085220 11.292217 4.953866 6 7 0 2.378167 11.061315 5.302321 7 7 0 2.196498 12.988708 4.104228 8 7 0 -0.464643 7.305130 6.527849 9 7 0 3.548987 3.960013 12.091066 10 6 0 2.991983 12.110120 4.769771 11 6 0 1.002938 12.432804 4.238032 12 6 0 0.042628 10.326440 5.221875 13 6 0 0.056771 9.134131 4.229065 14 6 0 -1.257972 8.307098 4.409501 15 6 0 -1.271856 7.084601 3.492926 16 6 0 -1.414215 7.883915 5.840442 17 6 0 -2.157677 7.386012 8.099165 18 6 0 -0.862712 7.018645 7.816690 19 6 0 2.796310 4.481708 11.363959 20 6 0 0.072683 6.369829 8.736536 21 6 0 -0.237534 6.209277 10.096763 22 6 0 0.648481 5.590874 10.960708 23 6 0 1.879783 5.116778 10.478917 24 6 0 2.202779 5.274138 9.122376 25 6 0 1.306837 5.893448 8.267135 26 6 0 0.175057 9.634662 2.799313 27 6 0 1.247662 9.245848 1.995279 28 6 0 1.349940 9.728335 0.699329 29 6 0 0.419754 10.598163 0.150966 30 6 0 -0.650838 10.998353 0.943655 31 6 0 -0.750684 10.514558 2.237720 32 1 0 4.059503 12.246528 4.876921 33 1 0 0.063282 12.812891 3.860030 34 1 0 1.017375 7.871931 5.320596 35 1 0 -2.098672 8.958467 4.151172 36 1 0 -2.714941 7.256079 9.015661 37 1 0 -1.178783 6.581150 10.488960 38 1 0 0.399203 5.474534 12.009910 39 1 0 3.153067 4.908025 8.748567 40 1 0 1.554680 6.009635 7.217723 41 1 0 1.996460 8.570163 2.388585 42 1 0 0.534636 10.953873 -0.866256 43 1 0 -1.404761 11.683082 0.572602 44 1 0 -0.911958 10.854680 5.179710 45 1 0 0.181925 9.948384 6.237379 46 1 0 -0.411235 6.444398 3.700793 47 1 0 -2.182460 6.500318 3.642481 48 1 0 -1.229387 7.388459 2.443833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817291 0.000000 3 F 8.691108 5.427957 0.000000 4 O 4.665891 4.235195 4.794530 0.000000 5 N 5.391873 3.496137 5.534321 3.009520 0.000000 6 N 6.204276 4.765986 5.627587 3.100031 1.358840 7 N 7.519871 4.614201 5.539005 4.788410 2.198842 8 N 2.566733 5.244696 7.458284 2.824488 4.558109 9 N 9.350635 12.651961 13.331000 9.091571 10.524779 10 C 7.377419 5.232013 5.596780 4.206734 2.082931 11 C 6.327215 3.398599 5.473609 4.120552 1.349122 12 C 3.972734 2.949888 5.861606 2.424577 1.446220 13 C 4.000796 2.868828 4.884578 1.410595 2.498075 14 C 2.848083 3.043243 5.859577 2.443545 3.833773 15 C 3.767843 3.931098 5.576893 2.920487 5.039265 16 C 1.742208 4.197985 7.167372 2.969230 4.318532 17 C 1.712231 6.233749 9.540036 5.019626 5.972246 18 C 2.547272 6.288091 8.828034 4.131803 5.500328 19 C 8.184251 11.527476 12.412858 8.052000 9.507899 20 C 3.979857 7.575435 9.563653 4.819445 6.289970 21 C 4.688120 8.676751 10.942739 6.173691 7.350873 22 C 6.063127 9.903729 11.764108 7.059685 8.293262 23 C 6.765616 10.172238 11.357754 6.843321 8.324275 24 C 6.302644 9.256466 10.036440 5.652117 7.405585 25 C 4.990974 7.933196 9.070277 4.506795 6.338262 26 C 5.215115 2.374274 3.628540 2.354122 2.866703 27 C 6.393041 3.625746 2.351007 2.644985 3.601007 28 C 7.550860 4.079722 1.348295 4.030477 4.540583 29 C 7.776410 3.621825 2.355075 4.944051 4.898205 30 C 6.845918 2.350032 3.612476 4.794240 4.379732 31 C 5.528124 1.360375 4.068080 3.680518 3.369384 32 H 8.296094 6.281237 5.962832 4.880745 3.124578 33 H 6.249406 2.767313 5.732397 4.668278 2.133843 34 H 4.163695 4.770816 5.738244 0.974398 3.440559 35 H 2.830881 2.321506 6.167054 3.359766 4.028384 36 H 2.443747 7.121238 10.616334 6.081033 6.872395 37 H 4.402276 8.693734 11.468132 6.693941 7.612957 38 H 6.754860 10.770358 12.822890 8.095185 9.170813 39 H 7.132844 9.696794 9.881870 5.815055 7.709322 40 H 4.943149 7.308407 8.040017 3.608415 5.766377 41 H 6.556364 4.514867 2.590456 2.250748 3.849753 42 H 8.807295 4.510138 2.597819 5.987853 5.855890 43 H 7.273832 2.562812 4.511988 5.762854 5.054528 44 H 3.719755 2.354896 6.375545 3.362215 2.056980 45 H 3.612341 3.923699 6.697869 2.599927 2.066211 46 H 4.260309 4.764146 5.507874 2.583168 5.225985 47 H 3.560345 4.512639 6.531949 3.917907 5.946408 48 H 4.658818 3.647479 4.814098 3.289319 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867485 6.727456 0.000000 9 N 9.893754 12.129968 7.632065 0.000000 10 C 1.326790 1.359287 6.174709 10.969770 0.000000 11 C 2.214712 1.323449 5.804317 11.829653 2.084027 12 C 2.449746 3.602216 3.330346 10.000586 3.476293 13 C 3.202311 4.410417 2.983543 10.038832 4.214777 14 C 4.648047 5.826150 2.474006 10.050395 5.714446 15 C 5.693052 6.874711 3.148171 10.340773 6.713159 16 C 4.976707 6.489268 1.307367 8.893856 6.198527 17 C 6.473336 8.143007 2.311265 7.761363 7.740870 18 C 5.759212 7.666993 1.379001 6.862114 7.075698 19 C 8.955978 11.199666 6.480238 1.169347 10.085350 20 C 6.254529 8.353348 2.458008 5.398590 7.563629 21 C 7.305535 9.369934 3.740270 4.834684 8.580593 22 C 8.058218 10.204686 4.881389 3.514306 9.290870 23 C 7.898294 10.134310 5.088827 2.592946 9.096052 24 C 6.936498 9.203067 4.239297 3.514586 8.142400 25 C 6.053489 8.274298 2.855889 4.836099 7.329276 26 C 3.626855 4.127790 4.442737 11.398321 4.236233 27 C 3.938335 4.399654 5.219441 11.625879 4.352530 28 C 4.901186 4.789576 6.567821 12.956891 4.993767 29 C 5.530492 4.949728 7.231242 14.015103 5.498703 30 C 5.308183 4.696601 6.697595 13.836240 5.398642 31 C 4.413663 4.276816 5.365394 12.591173 4.792145 32 H 2.100615 2.149109 6.900063 10.998675 1.081520 33 H 3.241437 2.154334 6.142589 12.580681 3.146237 34 H 3.467601 5.389925 1.993765 8.218967 4.707944 35 H 5.078307 5.890122 3.324480 10.950913 6.019166 36 H 7.362640 9.005967 3.354915 7.717445 8.611520 37 H 7.721723 9.654746 4.089566 5.638165 8.981866 38 H 8.950988 11.054089 5.843827 3.495926 10.157418 39 H 7.095073 9.369223 4.874989 3.496824 8.229638 40 H 5.465013 7.668979 2.496376 5.650459 6.728612 41 H 3.852452 4.744153 4.979040 10.853661 4.380914 42 H 6.439060 5.622104 8.305701 15.029723 6.256219 43 H 6.088298 5.210193 7.450855 14.726181 6.093435 44 H 3.298887 3.920873 3.823202 10.733280 4.121279 45 H 2.633709 4.225210 2.736644 9.025705 3.837108 46 H 5.626862 7.056276 2.955665 9.604801 6.695149 47 H 6.660112 7.841409 3.453110 10.520514 7.714631 48 H 5.888571 6.771735 4.155835 11.298505 6.747151 11 12 13 14 15 11 C 0.000000 12 C 2.515336 0.000000 13 C 3.431699 1.551603 0.000000 14 C 4.707714 2.535597 1.563678 0.000000 15 C 5.859450 3.902135 2.551025 1.528006 0.000000 16 C 5.394696 2.910489 2.514633 1.500363 2.483949 17 C 7.097038 4.665432 4.789299 3.907876 4.700316 18 C 6.752819 4.300489 4.265183 3.664052 4.343579 19 C 10.826586 8.914531 8.947449 8.912648 9.234619 20 C 7.606680 5.292307 5.287619 4.924112 5.460231 21 C 8.636886 6.387022 6.562871 6.147121 6.741415 22 C 9.598542 7.465041 7.630191 7.343755 7.854087 23 C 9.656176 7.625759 7.650043 7.540654 7.912599 24 C 8.748883 6.738392 6.591616 6.586868 6.858686 25 C 7.686951 5.524785 5.326416 5.223532 5.555320 26 C 3.253444 2.522876 1.519445 2.531542 3.012884 27 C 3.904679 3.609807 2.533870 3.603875 3.641690 28 C 4.467324 4.745547 3.805837 4.752525 4.654818 29 C 4.517756 5.092168 4.348107 5.118483 5.135695 30 C 3.955445 4.385833 3.843169 4.429848 4.711890 31 C 3.279650 3.093527 2.554019 3.137969 3.689413 32 H 3.128173 4.465537 5.111614 6.634239 7.548797 33 H 1.081806 2.835046 3.697229 4.727558 5.893274 34 H 4.687613 2.642819 1.925448 2.489311 3.033290 35 H 4.658171 2.757340 2.163992 1.094437 2.151345 36 H 7.965353 5.605721 5.841316 4.944098 5.710735 37 H 8.836055 6.577327 6.872452 6.320205 7.014743 38 H 10.449121 8.351381 8.605317 8.278639 8.827444 39 H 9.032734 7.174371 6.919026 7.059635 7.206885 40 H 7.102118 4.990442 4.575837 4.590801 4.797809 41 H 4.396309 3.863871 2.732731 3.839874 3.756110 42 H 5.334820 6.140121 5.431584 6.168669 6.102225 43 H 4.449098 5.054814 4.690729 5.112788 5.449035 44 H 2.654066 1.091810 2.191449 2.683863 4.145873 45 H 3.292991 1.092509 2.170713 2.847501 4.224542 46 H 6.176530 4.194035 2.780785 2.165382 1.092582 47 H 6.759870 4.699438 3.506453 2.169667 1.092224 48 H 5.800677 4.238782 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605744 5.692769 0.000000 20 C 3.590360 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498932 3.714094 1.404361 22 C 5.977447 4.391523 3.769229 2.450721 2.425955 23 C 6.326367 5.207084 4.269172 1.423600 2.805644 24 C 5.537570 4.951823 3.761032 2.450493 2.426257 25 C 4.153905 3.776085 2.485138 3.715085 1.403713 26 C 3.852190 6.211804 5.752789 10.333299 6.776447 27 C 4.870907 7.232755 6.580496 10.623912 7.422709 28 C 6.121559 8.517478 7.930641 11.973029 8.803842 29 C 6.565114 8.951812 8.556926 12.991931 9.576601 30 C 5.853289 8.156035 7.944908 12.764491 9.092618 31 C 4.510007 6.791463 6.584744 11.500638 7.751858 32 H 7.065575 8.524131 7.758943 10.196556 8.082509 33 H 5.513605 7.235603 7.077139 11.540668 8.080436 34 H 2.486567 4.247061 3.239337 7.154052 3.849337 35 H 2.115839 4.250029 4.327415 9.799312 5.695734 36 H 3.488277 1.080458 2.219157 6.601934 2.938401 37 H 4.833357 2.705024 2.726230 4.579809 2.163750 38 H 6.867018 5.048298 4.643254 2.673776 3.409274 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771494 4.056223 2.687126 4.589933 2.152405 41 H 4.900914 7.160293 6.328222 9.895077 6.988481 42 H 7.629054 10.017832 9.634944 14.020779 10.650844 43 H 6.494913 8.699474 8.632936 13.636795 9.852071 44 H 3.084521 4.701775 4.655238 9.623459 5.808133 45 H 2.639556 3.937733 3.488389 7.937341 4.366209 46 H 2.766998 4.825182 4.180215 8.536078 5.059491 47 H 2.708427 4.543909 4.408449 9.406602 5.572441 48 H 3.437527 5.731013 5.398037 10.209020 6.506236 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403315 0.000000 25 C 2.415029 2.789322 2.413185 1.384809 0.000000 26 C 8.071944 9.120565 9.071587 7.943989 6.721212 27 C 8.778418 9.700349 9.456263 8.214758 7.111840 28 C 10.159508 11.086321 10.825319 9.566344 8.484097 29 C 10.890970 11.915359 11.783202 10.583507 9.423029 30 C 10.338542 11.457330 11.485564 10.382738 9.139251 31 C 8.975707 10.113893 10.196701 9.142397 7.870317 32 H 9.064197 9.640812 9.325603 8.371711 7.709238 33 H 9.088182 10.144930 10.312104 9.439414 8.297451 34 H 5.210661 6.095093 5.911251 4.754708 3.560938 35 H 6.809694 8.078199 8.403989 7.535890 6.158976 36 H 2.898641 4.227141 5.275341 5.303155 4.311815 37 H 1.085383 2.131217 3.391063 3.874377 3.404077 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873821 3.396803 2.142124 1.084524 41 H 8.365436 9.174666 8.797326 7.500019 6.495978 42 H 11.970599 12.986601 12.829421 11.610981 10.470102 43 H 11.046927 12.216527 12.330436 11.277745 10.003922 44 H 6.797942 7.972612 8.294512 7.509238 6.250525 45 H 5.389965 6.443245 6.649646 5.852832 4.672028 46 H 6.402647 7.386330 7.276971 6.131570 4.909868 47 H 6.747237 7.899225 8.071733 7.124822 5.825025 48 H 7.806509 8.904766 8.910110 7.800837 6.525208 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382384 1.390925 0.000000 31 C 1.395206 2.379450 2.719818 2.394046 1.385147 32 H 5.121251 5.021393 5.579902 6.188661 6.262255 33 H 3.352425 4.195694 4.600001 4.334657 3.508242 34 H 3.189606 3.605331 4.991287 5.874910 5.631613 35 H 2.730313 3.991042 4.939721 5.003272 4.067620 36 H 7.256220 8.303443 9.581058 9.978911 9.133587 37 H 8.383764 9.226639 10.589433 11.205616 10.531062 38 H 10.109007 10.734782 12.121385 12.918458 12.412783 39 H 8.161082 8.249495 9.553894 10.666181 10.605585 40 H 5.879330 6.151524 7.507337 8.501864 8.313576 41 H 2.149271 1.082562 2.147775 3.406718 3.871966 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413223 3.872914 3.380158 2.164181 1.083944 44 H 2.887271 4.170479 5.143798 5.208409 4.246527 45 H 3.452356 4.429984 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784847 5.526805 5.328951 47 H 4.011600 4.692222 5.617837 5.979509 5.464600 48 H 2.672875 3.128397 3.895028 4.275407 3.951783 31 32 33 34 35 31 C 0.000000 32 H 5.753520 0.000000 33 H 2.928612 4.162284 0.000000 34 H 4.428728 5.346820 5.239908 0.000000 35 H 2.810657 7.018631 4.428928 3.501123 0.000000 36 H 7.772803 9.376932 8.073241 5.288002 5.190487 37 H 9.150843 9.541024 9.182594 5.762049 6.831207 38 H 11.055305 10.494629 10.972004 7.132782 8.951924 39 H 9.437351 8.346550 9.794461 5.009681 8.069875 40 H 7.099961 7.117045 7.731924 2.712182 5.607702 41 H 3.369010 4.895265 4.889077 3.169041 4.475221 42 H 3.388173 6.861467 5.100579 6.928820 6.007541 43 H 2.136793 6.978740 3.773434 6.552485 4.550956 44 H 2.965973 5.171494 2.554847 3.555132 2.462073 45 H 4.145790 4.708282 3.724414 2.418703 3.245508 46 H 4.338433 7.418591 6.388132 2.588927 3.061181 47 H 4.487478 8.573499 6.703676 3.864756 2.511630 48 H 3.169248 7.582421 5.753353 3.682045 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232918 0.000000 38 H 4.673043 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797485 4.301097 4.958480 2.472220 0.000000 41 H 8.236641 8.924932 10.232499 7.429560 5.483798 42 H 11.040186 12.288102 13.994183 11.655612 9.530829 43 H 9.622898 11.154144 13.138203 11.555154 9.225178 44 H 5.560143 6.820732 8.792994 8.038897 5.806225 45 H 4.833136 5.591578 7.306482 6.367022 4.284772 46 H 5.849248 6.832792 8.404694 6.367473 4.052486 47 H 5.452135 6.920129 8.816524 7.554824 5.195127 48 H 6.738940 8.085690 9.890665 8.068961 5.695807 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217410 4.706862 0.000000 45 H 4.472722 7.183108 6.133224 1.771049 0.000000 46 H 3.469548 6.487524 6.181947 4.678515 4.366237 47 H 4.829067 6.895323 6.073715 4.789334 4.920668 48 H 3.435924 5.175002 4.687861 4.427242 4.789156 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417126 0.0696949 0.0646266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8619190974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.chk" B after Tr= -0.000001 0.000001 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3216 2705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2779 395. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000868 0.000000439 0.000001792 2 9 -0.000001048 0.000000692 0.000001503 3 9 -0.000003113 0.000000148 -0.000001084 4 8 -0.000000593 -0.000000007 -0.000000558 5 7 0.000000237 -0.000000089 -0.000000073 6 7 0.000000338 -0.000000442 -0.000000932 7 7 -0.000000031 -0.000000182 -0.000000601 8 7 0.000000553 0.000000111 0.000000218 9 7 0.000002978 -0.000001203 -0.000002303 10 6 0.000000216 -0.000000441 -0.000001256 11 6 0.000000187 0.000000048 -0.000000168 12 6 0.000000199 0.000000112 0.000000366 13 6 -0.000000605 0.000000148 0.000000175 14 6 -0.000000677 0.000000324 0.000001016 15 6 -0.000001392 0.000000509 0.000000801 16 6 -0.000000152 0.000000394 0.000000887 17 6 0.000001272 0.000000254 0.000001303 18 6 0.000000923 -0.000000057 0.000000748 19 6 0.000002678 -0.000001047 -0.000001798 20 6 0.000001541 -0.000000289 -0.000000029 21 6 0.000002272 -0.000000337 0.000000173 22 6 0.000002686 -0.000000584 -0.000000481 23 6 0.000002216 -0.000000721 -0.000001222 24 6 0.000001536 -0.000000713 -0.000001340 25 6 0.000001174 -0.000000465 -0.000000821 26 6 -0.000001307 0.000000215 0.000000263 27 6 -0.000001847 0.000000169 -0.000000557 28 6 -0.000002522 0.000000259 -0.000000475 29 6 -0.000002647 0.000000434 0.000000179 30 6 -0.000002148 0.000000634 0.000000719 31 6 -0.000001448 0.000000461 0.000000802 32 1 0.000000342 -0.000000637 -0.000001819 33 1 -0.000000119 0.000000175 0.000000572 34 1 -0.000000257 -0.000000123 -0.000000452 35 1 -0.000000644 0.000000580 0.000001442 36 1 0.000001837 0.000000241 0.000001645 37 1 0.000002535 -0.000000181 0.000000679 38 1 0.000003233 -0.000000626 -0.000000342 39 1 0.000001222 -0.000000833 -0.000001971 40 1 0.000000540 -0.000000385 -0.000000968 41 1 -0.000001777 -0.000000018 -0.000000948 42 1 -0.000003219 0.000000556 0.000000125 43 1 -0.000002248 0.000000791 0.000001308 44 1 0.000000278 0.000000251 0.000000953 45 1 0.000000737 -0.000000075 0.000000227 46 1 -0.000001405 0.000000297 0.000000235 47 1 -0.000001430 0.000000637 0.000001269 48 1 -0.000001968 0.000000576 0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000030 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 13 17 18 19 20 21 22 23 24 25 26 27 28 33 DE= -3.18D-12 DEPred=-1.29D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 0 -1 0 -1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00285 0.00308 0.00378 0.00653 Eigenvalues --- 0.00892 0.01029 0.01082 0.01288 0.01558 Eigenvalues --- 0.01649 0.01818 0.01907 0.02037 0.02047 Eigenvalues --- 0.02121 0.02130 0.02146 0.02173 0.02179 Eigenvalues --- 0.02200 0.02208 0.02215 0.02216 0.02231 Eigenvalues --- 0.02242 0.02253 0.02257 0.02264 0.02434 Eigenvalues --- 0.02453 0.02637 0.03370 0.04205 0.04522 Eigenvalues --- 0.04694 0.05083 0.05144 0.05429 0.05598 Eigenvalues --- 0.05626 0.05935 0.06566 0.06934 0.06972 Eigenvalues --- 0.07405 0.08370 0.08940 0.09567 0.12499 Eigenvalues --- 0.15037 0.15610 0.15721 0.15947 0.15991 Eigenvalues --- 0.15997 0.16001 0.16003 0.16007 0.16012 Eigenvalues --- 0.16021 0.16034 0.16104 0.16724 0.16875 Eigenvalues --- 0.19236 0.20099 0.21271 0.21710 0.22052 Eigenvalues --- 0.22791 0.22947 0.23239 0.23689 0.23876 Eigenvalues --- 0.24100 0.24292 0.24537 0.24981 0.24994 Eigenvalues --- 0.25012 0.25122 0.25397 0.25938 0.26583 Eigenvalues --- 0.28676 0.29483 0.29593 0.30082 0.31493 Eigenvalues --- 0.32362 0.33634 0.34260 0.34478 0.34534 Eigenvalues --- 0.34609 0.34738 0.34777 0.35272 0.35396 Eigenvalues --- 0.35414 0.35442 0.35491 0.35530 0.35613 Eigenvalues --- 0.35817 0.35900 0.35993 0.36620 0.37106 Eigenvalues --- 0.38773 0.41275 0.41464 0.42278 0.42304 Eigenvalues --- 0.43068 0.43732 0.45199 0.45529 0.45974 Eigenvalues --- 0.46367 0.46739 0.46902 0.47153 0.47497 Eigenvalues --- 0.47973 0.48758 0.49088 0.50510 0.51589 Eigenvalues --- 0.52212 0.53354 0.53718 0.55268 0.59160 Eigenvalues --- 0.62429 0.67842 1.22371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.89325582D-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= 1.77439508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00000 0.00000 -0.00000 -0.00000 3.29229 R2 3.23565 -0.00000 0.00000 -0.00000 -0.00000 3.23565 R3 2.57074 0.00000 0.00000 0.00000 0.00000 2.57074 R4 2.54791 -0.00000 0.00000 -0.00000 -0.00000 2.54791 R5 2.66564 -0.00000 0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 0.00000 0.00000 0.00000 0.00000 1.84135 R7 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R8 2.54947 0.00000 0.00000 0.00000 0.00000 2.54947 R9 2.73296 -0.00000 0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 0.00000 0.00000 0.00000 0.00000 2.50727 R11 2.56868 -0.00000 0.00000 0.00000 0.00000 2.56868 R12 2.50096 -0.00000 0.00000 -0.00000 -0.00000 2.50096 R13 2.47057 0.00000 0.00000 0.00000 0.00000 2.47057 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20974 -0.00000 0.00000 -0.00000 -0.00000 2.20974 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 -0.00000 0.00000 -0.00000 -0.00000 2.04432 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R20 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R21 2.95492 -0.00000 0.00000 -0.00000 -0.00000 2.95492 R22 2.87133 -0.00000 0.00000 0.00000 0.00000 2.87133 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83527 -0.00000 0.00000 -0.00000 -0.00000 2.83527 R25 2.06819 -0.00000 0.00000 -0.00000 -0.00000 2.06819 R26 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06400 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76575 0.00000 0.00000 0.00000 0.00000 2.76575 R32 2.69021 0.00000 0.00000 -0.00000 -0.00000 2.69021 R33 2.65386 0.00000 0.00000 0.00000 0.00000 2.65386 R34 2.65263 0.00000 0.00000 0.00000 0.00000 2.65263 R35 2.61428 -0.00000 0.00000 -0.00000 -0.00000 2.61428 R36 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R37 2.65437 -0.00000 0.00000 -0.00000 -0.00000 2.65437 R38 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R39 2.65188 -0.00000 0.00000 -0.00000 -0.00000 2.65188 R40 2.61691 0.00000 0.00000 0.00000 0.00000 2.61691 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R43 2.63759 0.00000 0.00000 0.00000 0.00000 2.63759 R44 2.63656 0.00000 0.00000 0.00000 0.00000 2.63656 R45 2.62035 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04575 -0.00000 0.00000 -0.00000 -0.00000 2.04575 R47 2.62022 -0.00000 0.00000 -0.00000 -0.00000 2.62022 R48 2.62847 -0.00000 0.00000 -0.00000 -0.00000 2.62847 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61755 0.00000 0.00000 0.00000 0.00000 2.61755 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55998 0.00000 0.00000 0.00000 0.00000 1.55998 A2 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A3 1.91533 0.00000 0.00000 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3.11519 -0.00000 0.00000 -0.00000 -0.00000 3.11519 D122 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D123 -0.02146 -0.00000 0.00000 -0.00000 -0.00000 -0.02146 D124 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.836018D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7122 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3483 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4106 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3491 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4462 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3234 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3074 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0918 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5004 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4236 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3958 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0839 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3801 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2257 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7401 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6651 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2382 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7093 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9341 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9456 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8948 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.103 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9996 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7172 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3718 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9018 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8307 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4608 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.145 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7961 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1284 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3486 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7797 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.377 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8618 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9613 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4667 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3813 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.197 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2912 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6889 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2117 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1231 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2395 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3356 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6973 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.669 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4942 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3542 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2116 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.873 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7116 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4148 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7042 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4082 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8807 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0948 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6703 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2334 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2146 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1454 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.64 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9644 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1576 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8749 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.874 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3206 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8047 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.112 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1862 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7017 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8835 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7937 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3227 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.936 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2183 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8448 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6713 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3338 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9817 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.877 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7444 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3786 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5421 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8816 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5763 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1293 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3981 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4721 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.171 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4676 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3608 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9934 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7271 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2636 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9904 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.005 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0187 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7358 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2664 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8611 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.8199 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3079 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.3599 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5851 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2604 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7162 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6814 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8601 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1747 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8207 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7504 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.984 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5934 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8355 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.602 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2936 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1336 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1126 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5277 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.49 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.397 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2999 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9853 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5165 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8887 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3487 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6663 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2477 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1118 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1268 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2919 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.8935 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0915 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.4898 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.09 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.4893 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5946 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7088 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1295 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7866 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8204 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.6002 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6842 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.3142 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3223 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.6912 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9452 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7351 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6285 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.554 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6637 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3626 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0712 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0385 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0123 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2002 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6901 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2837 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6552 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6547 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.189 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.5011 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0786 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2313 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4956 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9408 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5377 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0259 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.201 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.802 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2576 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7395 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7648 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.883 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2323 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1198 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8426 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1936 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1545 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8036 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1566 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.852 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2037 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4917 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8911 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0001 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1941 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6972 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9675 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1449 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0763 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9639 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0025 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6494 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8845 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2376 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0414 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8383 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3343 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5455 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4965 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0136 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1875 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3296 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9764 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0706 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1446 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8084 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7346 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0159 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2182 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9687 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2269 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4834 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9746 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2643 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4871 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0476 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2294 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7641 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891117 8.115953 6.734985 2 9 0 -1.791939 10.949516 2.997470 3 9 0 2.396727 9.334833 -0.053858 4 8 0 1.184690 8.322988 4.473244 5 7 0 1.085220 11.292217 4.953866 6 7 0 2.378167 11.061315 5.302321 7 7 0 2.196498 12.988708 4.104228 8 7 0 -0.464643 7.305130 6.527849 9 7 0 3.548987 3.960013 12.091066 10 6 0 2.991983 12.110120 4.769771 11 6 0 1.002938 12.432804 4.238032 12 6 0 0.042628 10.326440 5.221875 13 6 0 0.056771 9.134131 4.229065 14 6 0 -1.257972 8.307098 4.409501 15 6 0 -1.271856 7.084601 3.492926 16 6 0 -1.414215 7.883915 5.840442 17 6 0 -2.157677 7.386012 8.099165 18 6 0 -0.862712 7.018645 7.816690 19 6 0 2.796310 4.481708 11.363959 20 6 0 0.072683 6.369829 8.736536 21 6 0 -0.237534 6.209277 10.096763 22 6 0 0.648481 5.590874 10.960708 23 6 0 1.879783 5.116778 10.478917 24 6 0 2.202779 5.274138 9.122376 25 6 0 1.306837 5.893448 8.267135 26 6 0 0.175057 9.634662 2.799313 27 6 0 1.247662 9.245848 1.995279 28 6 0 1.349940 9.728335 0.699329 29 6 0 0.419754 10.598163 0.150966 30 6 0 -0.650838 10.998353 0.943655 31 6 0 -0.750684 10.514558 2.237720 32 1 0 4.059503 12.246528 4.876921 33 1 0 0.063282 12.812891 3.860030 34 1 0 1.017375 7.871931 5.320596 35 1 0 -2.098672 8.958467 4.151172 36 1 0 -2.714941 7.256079 9.015661 37 1 0 -1.178783 6.581150 10.488960 38 1 0 0.399203 5.474534 12.009910 39 1 0 3.153067 4.908025 8.748567 40 1 0 1.554680 6.009635 7.217723 41 1 0 1.996460 8.570163 2.388585 42 1 0 0.534636 10.953873 -0.866256 43 1 0 -1.404761 11.683082 0.572602 44 1 0 -0.911958 10.854680 5.179710 45 1 0 0.181925 9.948384 6.237379 46 1 0 -0.411235 6.444398 3.700793 47 1 0 -2.182460 6.500318 3.642481 48 1 0 -1.229387 7.388459 2.443833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817291 0.000000 3 F 8.691108 5.427957 0.000000 4 O 4.665891 4.235195 4.794530 0.000000 5 N 5.391873 3.496137 5.534321 3.009520 0.000000 6 N 6.204276 4.765986 5.627587 3.100031 1.358840 7 N 7.519871 4.614201 5.539005 4.788410 2.198842 8 N 2.566733 5.244696 7.458284 2.824488 4.558109 9 N 9.350635 12.651961 13.331000 9.091571 10.524779 10 C 7.377419 5.232013 5.596780 4.206734 2.082931 11 C 6.327215 3.398599 5.473609 4.120552 1.349122 12 C 3.972734 2.949888 5.861606 2.424577 1.446220 13 C 4.000796 2.868828 4.884578 1.410595 2.498075 14 C 2.848083 3.043243 5.859577 2.443545 3.833773 15 C 3.767843 3.931098 5.576893 2.920487 5.039265 16 C 1.742208 4.197985 7.167372 2.969230 4.318532 17 C 1.712231 6.233749 9.540036 5.019626 5.972246 18 C 2.547272 6.288091 8.828034 4.131803 5.500328 19 C 8.184251 11.527476 12.412858 8.052000 9.507899 20 C 3.979857 7.575435 9.563653 4.819445 6.289970 21 C 4.688120 8.676751 10.942739 6.173691 7.350873 22 C 6.063127 9.903729 11.764108 7.059685 8.293262 23 C 6.765616 10.172238 11.357754 6.843321 8.324275 24 C 6.302644 9.256466 10.036440 5.652117 7.405585 25 C 4.990974 7.933196 9.070277 4.506795 6.338262 26 C 5.215115 2.374274 3.628540 2.354122 2.866703 27 C 6.393041 3.625746 2.351007 2.644985 3.601007 28 C 7.550860 4.079722 1.348295 4.030477 4.540583 29 C 7.776410 3.621825 2.355075 4.944051 4.898205 30 C 6.845918 2.350032 3.612476 4.794240 4.379732 31 C 5.528124 1.360375 4.068080 3.680518 3.369384 32 H 8.296094 6.281237 5.962832 4.880745 3.124578 33 H 6.249406 2.767313 5.732397 4.668278 2.133843 34 H 4.163695 4.770816 5.738244 0.974398 3.440559 35 H 2.830881 2.321506 6.167054 3.359766 4.028384 36 H 2.443747 7.121238 10.616334 6.081033 6.872395 37 H 4.402276 8.693734 11.468132 6.693941 7.612957 38 H 6.754860 10.770358 12.822890 8.095185 9.170813 39 H 7.132844 9.696794 9.881870 5.815055 7.709322 40 H 4.943149 7.308407 8.040017 3.608415 5.766377 41 H 6.556364 4.514867 2.590456 2.250748 3.849753 42 H 8.807295 4.510138 2.597819 5.987853 5.855890 43 H 7.273832 2.562812 4.511988 5.762854 5.054528 44 H 3.719755 2.354896 6.375545 3.362215 2.056980 45 H 3.612341 3.923699 6.697869 2.599927 2.066211 46 H 4.260309 4.764146 5.507874 2.583168 5.225985 47 H 3.560345 4.512639 6.531949 3.917907 5.946408 48 H 4.658818 3.647479 4.814098 3.289319 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867485 6.727456 0.000000 9 N 9.893754 12.129968 7.632065 0.000000 10 C 1.326790 1.359287 6.174709 10.969770 0.000000 11 C 2.214712 1.323449 5.804317 11.829653 2.084027 12 C 2.449746 3.602216 3.330346 10.000586 3.476293 13 C 3.202311 4.410417 2.983543 10.038832 4.214777 14 C 4.648047 5.826150 2.474006 10.050395 5.714446 15 C 5.693052 6.874711 3.148171 10.340773 6.713159 16 C 4.976707 6.489268 1.307367 8.893856 6.198527 17 C 6.473336 8.143007 2.311265 7.761363 7.740870 18 C 5.759212 7.666993 1.379001 6.862114 7.075698 19 C 8.955978 11.199666 6.480238 1.169347 10.085350 20 C 6.254529 8.353348 2.458008 5.398590 7.563629 21 C 7.305535 9.369934 3.740270 4.834684 8.580593 22 C 8.058218 10.204686 4.881389 3.514306 9.290870 23 C 7.898294 10.134310 5.088827 2.592946 9.096052 24 C 6.936498 9.203067 4.239297 3.514586 8.142400 25 C 6.053489 8.274298 2.855889 4.836099 7.329276 26 C 3.626855 4.127790 4.442737 11.398321 4.236233 27 C 3.938335 4.399654 5.219441 11.625879 4.352530 28 C 4.901186 4.789576 6.567821 12.956891 4.993767 29 C 5.530492 4.949728 7.231242 14.015103 5.498703 30 C 5.308183 4.696601 6.697595 13.836240 5.398642 31 C 4.413663 4.276816 5.365394 12.591173 4.792145 32 H 2.100615 2.149109 6.900063 10.998675 1.081520 33 H 3.241437 2.154334 6.142589 12.580681 3.146237 34 H 3.467601 5.389925 1.993765 8.218967 4.707944 35 H 5.078307 5.890122 3.324480 10.950913 6.019166 36 H 7.362640 9.005967 3.354915 7.717445 8.611520 37 H 7.721723 9.654746 4.089566 5.638165 8.981866 38 H 8.950988 11.054089 5.843827 3.495926 10.157418 39 H 7.095073 9.369223 4.874989 3.496824 8.229638 40 H 5.465013 7.668979 2.496376 5.650459 6.728612 41 H 3.852452 4.744153 4.979040 10.853661 4.380914 42 H 6.439060 5.622104 8.305701 15.029723 6.256219 43 H 6.088298 5.210193 7.450855 14.726181 6.093435 44 H 3.298887 3.920873 3.823202 10.733280 4.121279 45 H 2.633709 4.225210 2.736644 9.025705 3.837108 46 H 5.626862 7.056276 2.955665 9.604801 6.695149 47 H 6.660112 7.841409 3.453110 10.520514 7.714631 48 H 5.888571 6.771735 4.155835 11.298505 6.747151 11 12 13 14 15 11 C 0.000000 12 C 2.515336 0.000000 13 C 3.431699 1.551603 0.000000 14 C 4.707714 2.535597 1.563678 0.000000 15 C 5.859450 3.902135 2.551025 1.528006 0.000000 16 C 5.394696 2.910489 2.514633 1.500363 2.483949 17 C 7.097038 4.665432 4.789299 3.907876 4.700316 18 C 6.752819 4.300489 4.265183 3.664052 4.343579 19 C 10.826586 8.914531 8.947449 8.912648 9.234619 20 C 7.606680 5.292307 5.287619 4.924112 5.460231 21 C 8.636886 6.387022 6.562871 6.147121 6.741415 22 C 9.598542 7.465041 7.630191 7.343755 7.854087 23 C 9.656176 7.625759 7.650043 7.540654 7.912599 24 C 8.748883 6.738392 6.591616 6.586868 6.858686 25 C 7.686951 5.524785 5.326416 5.223532 5.555320 26 C 3.253444 2.522876 1.519445 2.531542 3.012884 27 C 3.904679 3.609807 2.533870 3.603875 3.641690 28 C 4.467324 4.745547 3.805837 4.752525 4.654818 29 C 4.517756 5.092168 4.348107 5.118483 5.135695 30 C 3.955445 4.385833 3.843169 4.429848 4.711890 31 C 3.279650 3.093527 2.554019 3.137969 3.689413 32 H 3.128173 4.465537 5.111614 6.634239 7.548797 33 H 1.081806 2.835046 3.697229 4.727558 5.893274 34 H 4.687613 2.642819 1.925448 2.489311 3.033290 35 H 4.658171 2.757340 2.163992 1.094437 2.151345 36 H 7.965353 5.605721 5.841316 4.944098 5.710735 37 H 8.836055 6.577327 6.872452 6.320205 7.014743 38 H 10.449121 8.351381 8.605317 8.278639 8.827444 39 H 9.032734 7.174371 6.919026 7.059635 7.206885 40 H 7.102118 4.990442 4.575837 4.590801 4.797809 41 H 4.396309 3.863871 2.732731 3.839874 3.756110 42 H 5.334820 6.140121 5.431584 6.168669 6.102225 43 H 4.449098 5.054814 4.690729 5.112788 5.449035 44 H 2.654066 1.091810 2.191449 2.683863 4.145873 45 H 3.292991 1.092509 2.170713 2.847501 4.224542 46 H 6.176530 4.194035 2.780785 2.165382 1.092582 47 H 6.759870 4.699438 3.506453 2.169667 1.092224 48 H 5.800677 4.238782 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605744 5.692769 0.000000 20 C 3.590360 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498932 3.714094 1.404361 22 C 5.977447 4.391523 3.769229 2.450721 2.425955 23 C 6.326367 5.207084 4.269172 1.423600 2.805644 24 C 5.537570 4.951823 3.761032 2.450493 2.426257 25 C 4.153905 3.776085 2.485138 3.715085 1.403713 26 C 3.852190 6.211804 5.752789 10.333299 6.776447 27 C 4.870907 7.232755 6.580496 10.623912 7.422709 28 C 6.121559 8.517478 7.930641 11.973029 8.803842 29 C 6.565114 8.951812 8.556926 12.991931 9.576601 30 C 5.853289 8.156035 7.944908 12.764491 9.092618 31 C 4.510007 6.791463 6.584744 11.500638 7.751858 32 H 7.065575 8.524131 7.758943 10.196556 8.082509 33 H 5.513605 7.235603 7.077139 11.540668 8.080436 34 H 2.486567 4.247061 3.239337 7.154052 3.849337 35 H 2.115839 4.250029 4.327415 9.799312 5.695734 36 H 3.488277 1.080458 2.219157 6.601934 2.938401 37 H 4.833357 2.705024 2.726230 4.579809 2.163750 38 H 6.867018 5.048298 4.643254 2.673776 3.409274 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771494 4.056223 2.687126 4.589933 2.152405 41 H 4.900914 7.160293 6.328222 9.895077 6.988481 42 H 7.629054 10.017832 9.634944 14.020779 10.650844 43 H 6.494913 8.699474 8.632936 13.636795 9.852071 44 H 3.084521 4.701775 4.655238 9.623459 5.808133 45 H 2.639556 3.937733 3.488389 7.937341 4.366209 46 H 2.766998 4.825182 4.180215 8.536078 5.059491 47 H 2.708427 4.543909 4.408449 9.406602 5.572441 48 H 3.437527 5.731013 5.398037 10.209020 6.506236 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403315 0.000000 25 C 2.415029 2.789322 2.413185 1.384809 0.000000 26 C 8.071944 9.120565 9.071587 7.943989 6.721212 27 C 8.778418 9.700349 9.456263 8.214758 7.111840 28 C 10.159508 11.086321 10.825319 9.566344 8.484097 29 C 10.890970 11.915359 11.783202 10.583507 9.423029 30 C 10.338542 11.457330 11.485564 10.382738 9.139251 31 C 8.975707 10.113893 10.196701 9.142397 7.870317 32 H 9.064197 9.640812 9.325603 8.371711 7.709238 33 H 9.088182 10.144930 10.312104 9.439414 8.297451 34 H 5.210661 6.095093 5.911251 4.754708 3.560938 35 H 6.809694 8.078199 8.403989 7.535890 6.158976 36 H 2.898641 4.227141 5.275341 5.303155 4.311815 37 H 1.085383 2.131217 3.391063 3.874377 3.404077 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873821 3.396803 2.142124 1.084524 41 H 8.365436 9.174666 8.797326 7.500019 6.495978 42 H 11.970599 12.986601 12.829421 11.610981 10.470102 43 H 11.046927 12.216527 12.330436 11.277745 10.003922 44 H 6.797942 7.972612 8.294512 7.509238 6.250525 45 H 5.389965 6.443245 6.649646 5.852832 4.672028 46 H 6.402647 7.386330 7.276971 6.131570 4.909868 47 H 6.747237 7.899225 8.071733 7.124822 5.825025 48 H 7.806509 8.904766 8.910110 7.800837 6.525208 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382384 1.390925 0.000000 31 C 1.395206 2.379450 2.719818 2.394046 1.385147 32 H 5.121251 5.021393 5.579902 6.188661 6.262255 33 H 3.352425 4.195694 4.600001 4.334657 3.508242 34 H 3.189606 3.605331 4.991287 5.874910 5.631613 35 H 2.730313 3.991042 4.939721 5.003272 4.067620 36 H 7.256220 8.303443 9.581058 9.978911 9.133587 37 H 8.383764 9.226639 10.589433 11.205616 10.531062 38 H 10.109007 10.734782 12.121385 12.918458 12.412783 39 H 8.161082 8.249495 9.553894 10.666181 10.605585 40 H 5.879330 6.151524 7.507337 8.501864 8.313576 41 H 2.149271 1.082562 2.147775 3.406718 3.871966 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413223 3.872914 3.380158 2.164181 1.083944 44 H 2.887271 4.170479 5.143798 5.208409 4.246527 45 H 3.452356 4.429984 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784847 5.526805 5.328951 47 H 4.011600 4.692222 5.617837 5.979509 5.464600 48 H 2.672875 3.128397 3.895028 4.275407 3.951783 31 32 33 34 35 31 C 0.000000 32 H 5.753520 0.000000 33 H 2.928612 4.162284 0.000000 34 H 4.428728 5.346820 5.239908 0.000000 35 H 2.810657 7.018631 4.428928 3.501123 0.000000 36 H 7.772803 9.376932 8.073241 5.288002 5.190487 37 H 9.150843 9.541024 9.182594 5.762049 6.831207 38 H 11.055305 10.494629 10.972004 7.132782 8.951924 39 H 9.437351 8.346550 9.794461 5.009681 8.069875 40 H 7.099961 7.117045 7.731924 2.712182 5.607702 41 H 3.369010 4.895265 4.889077 3.169041 4.475221 42 H 3.388173 6.861467 5.100579 6.928820 6.007541 43 H 2.136793 6.978740 3.773434 6.552485 4.550956 44 H 2.965973 5.171494 2.554847 3.555132 2.462073 45 H 4.145790 4.708282 3.724414 2.418703 3.245508 46 H 4.338433 7.418591 6.388132 2.588927 3.061181 47 H 4.487478 8.573499 6.703676 3.864756 2.511630 48 H 3.169248 7.582421 5.753353 3.682045 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232918 0.000000 38 H 4.673043 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797485 4.301097 4.958480 2.472220 0.000000 41 H 8.236641 8.924932 10.232499 7.429560 5.483798 42 H 11.040186 12.288102 13.994183 11.655612 9.530829 43 H 9.622898 11.154144 13.138203 11.555154 9.225178 44 H 5.560143 6.820732 8.792994 8.038897 5.806225 45 H 4.833136 5.591578 7.306482 6.367022 4.284772 46 H 5.849248 6.832792 8.404694 6.367473 4.052486 47 H 5.452135 6.920129 8.816524 7.554824 5.195127 48 H 6.738940 8.085690 9.890665 8.068961 5.695807 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217410 4.706862 0.000000 45 H 4.472722 7.183108 6.133224 1.771049 0.000000 46 H 3.469548 6.487524 6.181947 4.678515 4.366237 47 H 4.829067 6.895323 6.073715 4.789334 4.920668 48 H 3.435924 5.175002 4.687861 4.427242 4.789156 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417126 0.0696949 0.0646266 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59011 -24.54333 -24.53198 -18.99213 -14.28347 Alpha occ. eigenvalues -- -14.21780 -14.21189 -14.19783 -14.18808 -10.15723 Alpha occ. eigenvalues -- -10.15424 -10.15274 -10.14543 -10.13012 -10.12030 Alpha occ. eigenvalues -- -10.11814 -10.11454 -10.11400 -10.11028 -10.10728 Alpha occ. eigenvalues -- -10.10247 -10.09899 -10.09430 -10.09370 -10.09326 Alpha occ. eigenvalues -- -10.08686 -10.08549 -10.08404 -10.08315 -10.07988 Alpha occ. eigenvalues -- -10.06410 -7.94421 -5.85567 -5.85148 -5.84764 Alpha occ. eigenvalues -- -1.21351 -1.20538 -1.04642 -1.01394 -0.94978 Alpha occ. eigenvalues -- -0.87720 -0.87369 -0.84612 -0.84517 -0.81465 Alpha occ. eigenvalues -- -0.79555 -0.78271 -0.76992 -0.74649 -0.73583 Alpha occ. eigenvalues -- -0.72591 -0.70910 -0.70055 -0.64264 -0.63213 Alpha occ. eigenvalues -- -0.61385 -0.59947 -0.59596 -0.59071 -0.57412 Alpha occ. eigenvalues -- -0.56203 -0.55842 -0.53052 -0.52703 -0.51032 Alpha occ. eigenvalues -- -0.50505 -0.49985 -0.49019 -0.48185 -0.46713 Alpha occ. eigenvalues -- -0.45558 -0.44791 -0.43939 -0.43704 -0.42980 Alpha occ. eigenvalues -- -0.42734 -0.42159 -0.41772 -0.41100 -0.40568 Alpha occ. eigenvalues -- -0.40411 -0.40255 -0.39689 -0.39296 -0.38941 Alpha occ. eigenvalues -- -0.38112 -0.37835 -0.37645 -0.37253 -0.35426 Alpha occ. eigenvalues -- -0.35112 -0.34884 -0.34383 -0.33789 -0.33505 Alpha occ. eigenvalues -- -0.33050 -0.32851 -0.32600 -0.31575 -0.31194 Alpha occ. eigenvalues -- -0.30798 -0.30404 -0.28449 -0.27640 -0.26777 Alpha occ. eigenvalues -- -0.26342 -0.25959 -0.25393 -0.25203 -0.24861 Alpha occ. eigenvalues -- -0.23566 -0.22247 -0.21564 Alpha virt. eigenvalues -- -0.09092 -0.06222 -0.04775 -0.04338 -0.02838 Alpha virt. eigenvalues -- -0.02367 -0.01173 0.00051 0.00087 0.01857 Alpha virt. eigenvalues -- 0.05955 0.06820 0.07313 0.08362 0.08988 Alpha virt. eigenvalues -- 0.09705 0.10604 0.11154 0.11366 0.11728 Alpha virt. eigenvalues -- 0.12682 0.12762 0.13057 0.13971 0.14563 Alpha virt. eigenvalues -- 0.14836 0.15022 0.15361 0.15933 0.16119 Alpha virt. eigenvalues -- 0.17059 0.17277 0.17554 0.18451 0.19424 Alpha virt. eigenvalues -- 0.20373 0.20416 0.20927 0.21510 0.22039 Alpha virt. eigenvalues -- 0.22982 0.23877 0.24663 0.24945 0.25900 Alpha virt. eigenvalues -- 0.26706 0.28136 0.28477 0.28613 0.30423 Alpha virt. eigenvalues -- 0.31134 0.31332 0.32185 0.33398 0.34594 Alpha virt. eigenvalues -- 0.36280 0.36969 0.38117 0.38275 0.39067 Alpha virt. eigenvalues -- 0.40473 0.41943 0.43610 0.43710 0.46803 Alpha virt. eigenvalues -- 0.47361 0.48232 0.49023 0.49568 0.50214 Alpha virt. eigenvalues -- 0.50233 0.51027 0.51682 0.52003 0.52884 Alpha virt. eigenvalues -- 0.53309 0.53853 0.54043 0.54554 0.54936 Alpha virt. eigenvalues -- 0.55387 0.55913 0.55967 0.56530 0.57077 Alpha virt. eigenvalues -- 0.57333 0.57614 0.58150 0.58324 0.58659 Alpha virt. eigenvalues -- 0.59006 0.59390 0.60102 0.60585 0.60912 Alpha virt. eigenvalues -- 0.61674 0.61835 0.62909 0.63851 0.64039 Alpha virt. eigenvalues -- 0.64228 0.64820 0.64944 0.65666 0.67568 Alpha virt. eigenvalues -- 0.67863 0.68414 0.69281 0.69910 0.70886 Alpha virt. eigenvalues -- 0.71318 0.71882 0.73040 0.73887 0.74238 Alpha virt. eigenvalues -- 0.75118 0.75488 0.76229 0.76393 0.77167 Alpha virt. eigenvalues -- 0.77345 0.77944 0.78285 0.78681 0.79551 Alpha virt. eigenvalues -- 0.79770 0.80005 0.80297 0.80623 0.81593 Alpha virt. eigenvalues -- 0.82377 0.82584 0.83074 0.83881 0.84294 Alpha virt. eigenvalues -- 0.84475 0.84816 0.85193 0.86150 0.86546 Alpha virt. eigenvalues -- 0.86867 0.87346 0.87695 0.87961 0.89076 Alpha virt. eigenvalues -- 0.90849 0.91309 0.92037 0.92819 0.93477 Alpha virt. eigenvalues -- 0.93915 0.94840 0.95240 0.96671 0.98061 Alpha virt. eigenvalues -- 0.98831 0.99161 1.00290 1.01155 1.01596 Alpha virt. eigenvalues -- 1.02594 1.04008 1.04387 1.06464 1.09027 Alpha virt. eigenvalues -- 1.09649 1.10142 1.11236 1.11762 1.12330 Alpha virt. eigenvalues -- 1.13269 1.13688 1.15874 1.16496 1.17727 Alpha virt. eigenvalues -- 1.18148 1.18452 1.19562 1.19866 1.20446 Alpha virt. eigenvalues -- 1.21143 1.22031 1.23976 1.25183 1.25673 Alpha virt. eigenvalues -- 1.26327 1.27637 1.27861 1.29051 1.29800 Alpha virt. eigenvalues -- 1.30406 1.31734 1.32035 1.33135 1.33263 Alpha virt. eigenvalues -- 1.33686 1.33779 1.34291 1.34986 1.35200 Alpha virt. eigenvalues -- 1.36123 1.37354 1.37674 1.38815 1.39269 Alpha virt. eigenvalues -- 1.41055 1.41493 1.43133 1.43627 1.45555 Alpha virt. eigenvalues -- 1.45906 1.46446 1.47231 1.48053 1.49061 Alpha virt. eigenvalues -- 1.50642 1.51268 1.51778 1.53724 1.54971 Alpha virt. eigenvalues -- 1.56306 1.57044 1.57967 1.60865 1.61576 Alpha virt. eigenvalues -- 1.62936 1.64222 1.65547 1.66830 1.68255 Alpha virt. eigenvalues -- 1.68962 1.72580 1.72958 1.73544 1.74060 Alpha virt. eigenvalues -- 1.74636 1.75400 1.75874 1.77530 1.77998 Alpha virt. eigenvalues -- 1.78595 1.79417 1.80118 1.81116 1.81304 Alpha virt. eigenvalues -- 1.81737 1.82126 1.82808 1.84351 1.85189 Alpha virt. eigenvalues -- 1.85895 1.86124 1.86429 1.88444 1.88587 Alpha virt. eigenvalues -- 1.90038 1.90324 1.90614 1.91596 1.91681 Alpha virt. eigenvalues -- 1.91868 1.91958 1.92679 1.93417 1.94402 Alpha virt. eigenvalues -- 1.95038 1.95807 1.96149 1.96532 1.97145 Alpha virt. eigenvalues -- 1.97499 1.99835 2.00628 2.01421 2.02898 Alpha virt. eigenvalues -- 2.03737 2.04552 2.04854 2.06183 2.07128 Alpha virt. eigenvalues -- 2.07817 2.08222 2.08440 2.09634 2.10646 Alpha virt. eigenvalues -- 2.10849 2.11265 2.13353 2.14585 2.15129 Alpha virt. eigenvalues -- 2.17516 2.17691 2.21004 2.22217 2.23172 Alpha virt. 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0.000000 0.000000 18 C -0.007931 -0.000142 -0.000125 -0.009177 -0.000000 -0.000000 19 C -0.000170 -0.003475 -0.003596 -0.000158 -0.000000 0.000000 20 C -0.034518 0.001484 0.001525 -0.035463 -0.000000 -0.000000 21 C 0.372573 -0.024382 0.000420 0.003818 -0.000000 -0.000000 22 C -0.027262 0.376052 0.003281 0.000490 0.000000 -0.000000 23 C 0.002414 -0.036280 -0.036756 0.002610 -0.000000 0.000000 24 C 0.000558 0.003197 0.376830 -0.031876 0.000000 0.000000 25 C 0.003675 0.000500 -0.024823 0.377220 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027632 0.000229 27 C -0.000000 -0.000000 0.000000 0.000000 0.370649 0.003895 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033799 -0.030505 29 C 0.000000 0.000000 0.000000 -0.000000 0.004380 0.371726 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000068 -0.024618 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003263 0.002022 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 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0.000068 0.001152 -0.000203 2 F -0.000327 0.007439 0.000166 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003313 -0.003147 0.010575 0.000189 -0.000018 5 N -0.000000 -0.034154 -0.031613 -0.000002 0.000001 0.000000 6 N 0.000000 0.003289 0.001392 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001984 0.003823 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000027 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002453 0.003272 -0.000000 0.000000 0.000001 12 C 0.000004 0.376775 0.379516 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033162 -0.034970 -0.006823 0.004436 -0.007438 14 C 0.000001 0.000232 -0.005885 -0.034640 -0.030796 -0.031188 15 C 0.000001 -0.000076 -0.000101 0.388484 0.389310 0.385668 16 C -0.000000 0.000853 0.002666 -0.008791 -0.003922 0.005586 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000553 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003497 -0.004125 0.005007 -0.001405 -0.000021 0.007345 27 C 0.000363 -0.000255 -0.000037 0.000419 0.000021 -0.000035 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022154 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368491 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029529 0.000863 0.000081 0.000023 0.000043 0.000536 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000387 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000066 0.002799 -0.000113 -0.000061 -0.000015 35 H 0.000005 0.000137 0.000204 0.004833 -0.003392 -0.003789 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000047 0.000002 -0.000021 42 H -0.004026 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.492836 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.533512 -0.022094 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022094 0.533548 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553915 -0.027052 -0.027106 47 H 0.000000 -0.000007 0.000001 -0.027052 0.548038 -0.026062 48 H -0.000001 -0.000004 -0.000002 -0.027106 -0.026062 0.554917 Mulliken charges: 1 1 S 0.333628 2 F -0.336924 3 F -0.337001 4 O -0.625430 5 N -0.270112 6 N -0.304181 7 N -0.527394 8 N -0.547375 9 N -0.533471 10 C 0.186349 11 C 0.249286 12 C -0.089436 13 C 0.299640 14 C -0.147412 15 C -0.371491 16 C 0.073709 17 C -0.416245 18 C 0.307670 19 C 0.273862 20 C 0.071282 21 C -0.163710 22 C -0.137853 23 C 0.056593 24 C -0.133607 25 C -0.149539 26 C -0.032648 27 C -0.218583 28 C 0.420100 29 C -0.215288 30 C -0.207963 31 C 0.369304 32 H 0.170554 33 H 0.192707 34 H 0.363564 35 H 0.151468 36 H 0.215568 37 H 0.161713 38 H 0.186448 39 H 0.185632 40 H 0.165653 41 H 0.185369 42 H 0.185589 43 H 0.189274 44 H 0.169004 45 H 0.168178 46 H 0.143359 47 H 0.148308 48 H 0.141852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333628 2 F -0.336924 3 F -0.337001 4 O -0.261867 5 N -0.270112 6 N -0.304181 7 N -0.527394 8 N -0.547375 9 N -0.533471 10 C 0.356903 11 C 0.441993 12 C 0.247746 13 C 0.299640 14 C 0.004057 15 C 0.062027 16 C 0.073709 17 C -0.200677 18 C 0.307670 19 C 0.273862 20 C 0.071282 21 C -0.001996 22 C 0.048595 23 C 0.056593 24 C 0.052025 25 C 0.016114 26 C -0.032648 27 C -0.033214 28 C 0.420100 29 C -0.029699 30 C -0.018689 31 C 0.369304 Electronic spatial extent (au): = 100246.9067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9493 Y= 0.8781 Z= -2.2078 Tot= 11.2041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0530 YY= -196.3612 ZZ= -226.3195 XY= -87.4065 XZ= -84.2709 YZ= 8.5956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8582 YY= 9.5501 ZZ= -20.4083 XY= -87.4065 XZ= -84.2709 YZ= 8.5956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.0444 YYY= -5164.7668 ZZZ= -3881.1381 XYY= -904.8473 XXY= -1609.0841 XXZ= -1177.4692 XZZ= -952.6267 YZZ= -1418.3945 YYZ= -1033.7364 XYZ= -508.2029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3619.4606 YYYY= -95815.3762 ZZZZ= -59232.3889 XXXY= -1854.9600 XXXZ= -2390.5958 YYYX= -10644.9000 YYYZ= -25179.5931 ZZZX= -11796.6473 ZZZY= -22538.4682 XXYY= -15344.1326 XXZZ= -10541.6279 YYZZ= -20216.3662 XXYZ= -8046.0824 YYXZ= -4425.5430 ZZXY= -4964.3572 N-N= 3.124861919097D+03 E-N=-1.045194724156D+04 KE= 1.783675256408D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=dmso)\\gaussian input\\0,1\S,-2.8911172013, 8.1159525622,6.7349851593\F,-1.7919385191,10.9495156893,2.9974695581\F ,2.3967274499,9.3348334445,-0.053857888\O,1.18468974,8.3229878387,4.47 32436637\N,1.0852202711,11.2922166729,4.9538664776\N,2.3781670769,11.0 613150049,5.3023205518\N,2.1964981047,12.9887080526,4.1042282085\N,-0. 4646427969,7.3051298471,6.5278485569\N,3.5489866029,3.9600129052,12.09 10657503\C,2.9919830965,12.1101204141,4.7697712115\C,1.0029384072,12.4 328043887,4.2380319486\C,0.0426277602,10.3264400283,5.2218752173\C,0.0 567707342,9.1341314675,4.2290645064\C,-1.25797164,8.3070979444,4.40950 10049\C,-1.2718563825,7.0846005918,3.4929260308\C,-1.4142154982,7.8839 152169,5.8404422164\C,-2.15767721,7.3860120939,8.0991653332\C,-0.86271 17906,7.018645387,7.8166895117\C,2.7963102945,4.4817075566,11.36395878 77\C,0.0726830525,6.3698291087,8.7365356796\C,-0.23753409,6.209277423, 10.0967632103\C,0.6484813564,5.5908742566,10.960707648\C,1.8797832195, 5.1167784433,10.4789171559\C,2.2027789807,5.2741376357,9.1223761513\C, 1.30683651,5.8934480232,8.2671352724\C,0.1750572505,9.6346623267,2.799 3130027\C,1.2476616377,9.2458484198,1.9952790887\C,1.3499396689,9.7283 349173,0.6993288271\C,0.4197538332,10.5981634614,0.1509659436\C,-0.650 8377473,10.9983529102,0.9436547923\C,-0.7506835658,10.5145577194,2.237 7202266\H,4.0595026976,12.2465283147,4.8769210034\H,0.0632822536,12.81 28912895,3.8600302127\H,1.0173751349,7.8719311722,5.3205958516\H,-2.09 86724383,8.958466757,4.1511722954\H,-2.7149412158,7.2560785418,9.01566 05566\H,-1.1787829576,6.5811498816,10.4889599462\H,0.3992031631,5.4745 336769,12.0099102452\H,3.1530666547,4.9080251768,8.7485669361\H,1.5546 797076,6.0096354893,7.2177229008\H,1.9964604835,8.5701631586,2.3885853 579\H,0.5346360056,10.9538727529,-0.866256424\H,-1.4047609665,11.68308 18713,0.572602408\H,-0.911958461,10.8546795652,5.1797103015\H,0.181925 478,9.9483844629,6.2373785275\H,-0.4112354251,6.4443981992,3.700792638 1\H,-2.1824603142,6.5003178267,3.6424807601\H,-1.2293874061,7.38845911 15,2.443832678\\Version=ES64L-G16RevA.03\HF=-1795.2897672\RMSD=4.147e- 09\RMSF=1.156e-06\Dipole=-4.3077676,0.3454775,-0.8686058\Quadrupole=8. 072809,7.1002488,-15.1730577,-64.9845716,-62.6533131,6.3906541\PG=C01 [X(C22H17F2N5O1S1)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 10 hours 10 minutes 26.4 seconds. Elapsed time: 0 days 2 hours 32 minutes 57.6 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 08:32:02 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/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=-53,75=-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-16213.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.8911172013,8.1159525622,6.7349851593 F,0,-1.7919385191,10.9495156893,2.9974695581 F,0,2.3967274499,9.3348334445,-0.053857888 O,0,1.18468974,8.3229878387,4.4732436637 N,0,1.0852202711,11.2922166729,4.9538664776 N,0,2.3781670769,11.0613150049,5.3023205518 N,0,2.1964981047,12.9887080526,4.1042282085 N,0,-0.4646427969,7.3051298471,6.5278485569 N,0,3.5489866029,3.9600129052,12.0910657503 C,0,2.9919830965,12.1101204141,4.7697712115 C,0,1.0029384072,12.4328043887,4.2380319486 C,0,0.0426277602,10.3264400283,5.2218752173 C,0,0.0567707342,9.1341314675,4.2290645064 C,0,-1.25797164,8.3070979444,4.4095010049 C,0,-1.2718563825,7.0846005918,3.4929260308 C,0,-1.4142154982,7.8839152169,5.8404422164 C,0,-2.15767721,7.3860120939,8.0991653332 C,0,-0.8627117906,7.018645387,7.8166895117 C,0,2.7963102945,4.4817075566,11.3639587877 C,0,0.0726830525,6.3698291087,8.7365356796 C,0,-0.23753409,6.209277423,10.0967632103 C,0,0.6484813564,5.5908742566,10.960707648 C,0,1.8797832195,5.1167784433,10.4789171559 C,0,2.2027789807,5.2741376357,9.1223761513 C,0,1.30683651,5.8934480232,8.2671352724 C,0,0.1750572505,9.6346623267,2.7993130027 C,0,1.2476616377,9.2458484198,1.9952790887 C,0,1.3499396689,9.7283349173,0.6993288271 C,0,0.4197538332,10.5981634614,0.1509659436 C,0,-0.6508377473,10.9983529102,0.9436547923 C,0,-0.7506835658,10.5145577194,2.2377202266 H,0,4.0595026976,12.2465283147,4.8769210034 H,0,0.0632822536,12.8128912895,3.8600302127 H,0,1.0173751349,7.8719311722,5.3205958516 H,0,-2.0986724383,8.958466757,4.1511722954 H,0,-2.7149412158,7.2560785418,9.0156605566 H,0,-1.1787829576,6.5811498816,10.4889599462 H,0,0.3992031631,5.4745336769,12.0099102452 H,0,3.1530666547,4.9080251768,8.7485669361 H,0,1.5546797076,6.0096354893,7.2177229008 H,0,1.9964604835,8.5701631586,2.3885853579 H,0,0.5346360056,10.9538727529,-0.866256424 H,0,-1.4047609665,11.6830818713,0.572602408 H,0,-0.911958461,10.8546795652,5.1797103015 H,0,0.181925478,9.9483844629,6.2373785275 H,0,-0.4112354251,6.4443981992,3.7007926381 H,0,-2.1824603142,6.5003178267,3.6424807601 H,0,-1.2293874061,7.3884591115,2.443832678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7122 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3483 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4106 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9744 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3588 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3491 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4462 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3268 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3593 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3234 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3074 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.379 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1693 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5516 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0918 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5637 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5194 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.528 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5004 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0944 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0926 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.093 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3754 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4636 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4236 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4044 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4037 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3834 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0854 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4046 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4033 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3848 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3958 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3952 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3866 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3866 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3909 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0837 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3851 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0839 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3801 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2257 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7401 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6651 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.2382 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7093 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9341 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9456 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.8948 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.103 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9996 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7172 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3718 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9018 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8307 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.4608 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.145 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7961 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1284 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3486 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7797 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.377 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8618 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9613 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4667 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3813 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.197 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.2912 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6889 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2117 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1231 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2395 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3356 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.6973 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.669 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.4942 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3542 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2116 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.873 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7116 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4148 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7042 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4082 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8807 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0948 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6703 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2334 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2146 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1454 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.64 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9644 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1576 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8749 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.874 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3206 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8047 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.112 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1862 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7017 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8835 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7937 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3227 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.936 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2183 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8448 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6713 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3338 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9817 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.877 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7444 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3786 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5421 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8816 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5763 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1293 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3981 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4721 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.171 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4676 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3608 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 118.9934 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7271 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2636 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9904 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.005 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0187 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7358 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2664 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8611 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.8199 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.3079 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.3599 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5851 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2604 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7162 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6814 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8601 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1747 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -76.8207 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.7504 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.984 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.5934 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -26.8355 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -143.602 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2936 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1336 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1126 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.5277 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.49 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.397 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2999 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9853 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5165 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8887 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.3487 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.6663 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.2477 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.1118 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.1268 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.2919 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -49.8935 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 71.0915 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.4898 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.09 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.4893 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.5946 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.7088 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.1295 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.7866 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.8204 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.6002 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.6842 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.3142 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.3223 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.6912 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -57.9452 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.7351 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.6285 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.554 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6637 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3626 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.0712 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0385 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0123 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.2002 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.6901 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2837 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6552 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6547 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.189 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.5011 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0786 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2313 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4956 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9408 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5377 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0259 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.201 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.802 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2576 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.7395 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7648 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.883 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2323 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.1198 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.8426 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.1936 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.1545 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8036 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1566 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.852 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.2037 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4917 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8911 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) -0.0001 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.1941 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6972 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9675 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1449 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0763 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9639 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0025 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6494 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8845 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2376 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.0414 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8383 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3343 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.5455 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4965 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.0136 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1875 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3296 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9764 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0706 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.1446 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.8084 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7346 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0159 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2182 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9687 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2269 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4834 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9746 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.2643 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4871 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0476 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2294 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7641 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 -2.891117 8.115953 6.734985 2 9 0 -1.791939 10.949516 2.997470 3 9 0 2.396727 9.334833 -0.053858 4 8 0 1.184690 8.322988 4.473244 5 7 0 1.085220 11.292217 4.953866 6 7 0 2.378167 11.061315 5.302321 7 7 0 2.196498 12.988708 4.104228 8 7 0 -0.464643 7.305130 6.527849 9 7 0 3.548987 3.960013 12.091066 10 6 0 2.991983 12.110120 4.769771 11 6 0 1.002938 12.432804 4.238032 12 6 0 0.042628 10.326440 5.221875 13 6 0 0.056771 9.134131 4.229065 14 6 0 -1.257972 8.307098 4.409501 15 6 0 -1.271856 7.084601 3.492926 16 6 0 -1.414215 7.883915 5.840442 17 6 0 -2.157677 7.386012 8.099165 18 6 0 -0.862712 7.018645 7.816690 19 6 0 2.796310 4.481708 11.363959 20 6 0 0.072683 6.369829 8.736536 21 6 0 -0.237534 6.209277 10.096763 22 6 0 0.648481 5.590874 10.960708 23 6 0 1.879783 5.116778 10.478917 24 6 0 2.202779 5.274138 9.122376 25 6 0 1.306837 5.893448 8.267135 26 6 0 0.175057 9.634662 2.799313 27 6 0 1.247662 9.245848 1.995279 28 6 0 1.349940 9.728335 0.699329 29 6 0 0.419754 10.598163 0.150966 30 6 0 -0.650838 10.998353 0.943655 31 6 0 -0.750684 10.514558 2.237720 32 1 0 4.059503 12.246528 4.876921 33 1 0 0.063282 12.812891 3.860030 34 1 0 1.017375 7.871931 5.320596 35 1 0 -2.098672 8.958467 4.151172 36 1 0 -2.714941 7.256079 9.015661 37 1 0 -1.178783 6.581150 10.488960 38 1 0 0.399203 5.474534 12.009910 39 1 0 3.153067 4.908025 8.748567 40 1 0 1.554680 6.009635 7.217723 41 1 0 1.996460 8.570163 2.388585 42 1 0 0.534636 10.953873 -0.866256 43 1 0 -1.404761 11.683082 0.572602 44 1 0 -0.911958 10.854680 5.179710 45 1 0 0.181925 9.948384 6.237379 46 1 0 -0.411235 6.444398 3.700793 47 1 0 -2.182460 6.500318 3.642481 48 1 0 -1.229387 7.388459 2.443833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817291 0.000000 3 F 8.691108 5.427957 0.000000 4 O 4.665891 4.235195 4.794530 0.000000 5 N 5.391873 3.496137 5.534321 3.009520 0.000000 6 N 6.204276 4.765986 5.627587 3.100031 1.358840 7 N 7.519871 4.614201 5.539005 4.788410 2.198842 8 N 2.566733 5.244696 7.458284 2.824488 4.558109 9 N 9.350635 12.651961 13.331000 9.091571 10.524779 10 C 7.377419 5.232013 5.596780 4.206734 2.082931 11 C 6.327215 3.398599 5.473609 4.120552 1.349122 12 C 3.972734 2.949888 5.861606 2.424577 1.446220 13 C 4.000796 2.868828 4.884578 1.410595 2.498075 14 C 2.848083 3.043243 5.859577 2.443545 3.833773 15 C 3.767843 3.931098 5.576893 2.920487 5.039265 16 C 1.742208 4.197985 7.167372 2.969230 4.318532 17 C 1.712231 6.233749 9.540036 5.019626 5.972246 18 C 2.547272 6.288091 8.828034 4.131803 5.500328 19 C 8.184251 11.527476 12.412858 8.052000 9.507899 20 C 3.979857 7.575435 9.563653 4.819445 6.289970 21 C 4.688120 8.676751 10.942739 6.173691 7.350873 22 C 6.063127 9.903729 11.764108 7.059685 8.293262 23 C 6.765616 10.172238 11.357754 6.843321 8.324275 24 C 6.302644 9.256466 10.036440 5.652117 7.405585 25 C 4.990974 7.933196 9.070277 4.506795 6.338262 26 C 5.215115 2.374274 3.628540 2.354122 2.866703 27 C 6.393041 3.625746 2.351007 2.644985 3.601007 28 C 7.550860 4.079722 1.348295 4.030477 4.540583 29 C 7.776410 3.621825 2.355075 4.944051 4.898205 30 C 6.845918 2.350032 3.612476 4.794240 4.379732 31 C 5.528124 1.360375 4.068080 3.680518 3.369384 32 H 8.296094 6.281237 5.962832 4.880745 3.124578 33 H 6.249406 2.767313 5.732397 4.668278 2.133843 34 H 4.163695 4.770816 5.738244 0.974398 3.440559 35 H 2.830881 2.321506 6.167054 3.359766 4.028384 36 H 2.443747 7.121238 10.616334 6.081033 6.872395 37 H 4.402276 8.693734 11.468132 6.693941 7.612957 38 H 6.754860 10.770358 12.822890 8.095185 9.170813 39 H 7.132844 9.696794 9.881870 5.815055 7.709322 40 H 4.943149 7.308407 8.040017 3.608415 5.766377 41 H 6.556364 4.514867 2.590456 2.250748 3.849753 42 H 8.807295 4.510138 2.597819 5.987853 5.855890 43 H 7.273832 2.562812 4.511988 5.762854 5.054528 44 H 3.719755 2.354896 6.375545 3.362215 2.056980 45 H 3.612341 3.923699 6.697869 2.599927 2.066211 46 H 4.260309 4.764146 5.507874 2.583168 5.225985 47 H 3.560345 4.512639 6.531949 3.917907 5.946408 48 H 4.658818 3.647479 4.814098 3.289319 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276680 0.000000 8 N 4.867485 6.727456 0.000000 9 N 9.893754 12.129968 7.632065 0.000000 10 C 1.326790 1.359287 6.174709 10.969770 0.000000 11 C 2.214712 1.323449 5.804317 11.829653 2.084027 12 C 2.449746 3.602216 3.330346 10.000586 3.476293 13 C 3.202311 4.410417 2.983543 10.038832 4.214777 14 C 4.648047 5.826150 2.474006 10.050395 5.714446 15 C 5.693052 6.874711 3.148171 10.340773 6.713159 16 C 4.976707 6.489268 1.307367 8.893856 6.198527 17 C 6.473336 8.143007 2.311265 7.761363 7.740870 18 C 5.759212 7.666993 1.379001 6.862114 7.075698 19 C 8.955978 11.199666 6.480238 1.169347 10.085350 20 C 6.254529 8.353348 2.458008 5.398590 7.563629 21 C 7.305535 9.369934 3.740270 4.834684 8.580593 22 C 8.058218 10.204686 4.881389 3.514306 9.290870 23 C 7.898294 10.134310 5.088827 2.592946 9.096052 24 C 6.936498 9.203067 4.239297 3.514586 8.142400 25 C 6.053489 8.274298 2.855889 4.836099 7.329276 26 C 3.626855 4.127790 4.442737 11.398321 4.236233 27 C 3.938335 4.399654 5.219441 11.625879 4.352530 28 C 4.901186 4.789576 6.567821 12.956891 4.993767 29 C 5.530492 4.949728 7.231242 14.015103 5.498703 30 C 5.308183 4.696601 6.697595 13.836240 5.398642 31 C 4.413663 4.276816 5.365394 12.591173 4.792145 32 H 2.100615 2.149109 6.900063 10.998675 1.081520 33 H 3.241437 2.154334 6.142589 12.580681 3.146237 34 H 3.467601 5.389925 1.993765 8.218967 4.707944 35 H 5.078307 5.890122 3.324480 10.950913 6.019166 36 H 7.362640 9.005967 3.354915 7.717445 8.611520 37 H 7.721723 9.654746 4.089566 5.638165 8.981866 38 H 8.950988 11.054089 5.843827 3.495926 10.157418 39 H 7.095073 9.369223 4.874989 3.496824 8.229638 40 H 5.465013 7.668979 2.496376 5.650459 6.728612 41 H 3.852452 4.744153 4.979040 10.853661 4.380914 42 H 6.439060 5.622104 8.305701 15.029723 6.256219 43 H 6.088298 5.210193 7.450855 14.726181 6.093435 44 H 3.298887 3.920873 3.823202 10.733280 4.121279 45 H 2.633709 4.225210 2.736644 9.025705 3.837108 46 H 5.626862 7.056276 2.955665 9.604801 6.695149 47 H 6.660112 7.841409 3.453110 10.520514 7.714631 48 H 5.888571 6.771735 4.155835 11.298505 6.747151 11 12 13 14 15 11 C 0.000000 12 C 2.515336 0.000000 13 C 3.431699 1.551603 0.000000 14 C 4.707714 2.535597 1.563678 0.000000 15 C 5.859450 3.902135 2.551025 1.528006 0.000000 16 C 5.394696 2.910489 2.514633 1.500363 2.483949 17 C 7.097038 4.665432 4.789299 3.907876 4.700316 18 C 6.752819 4.300489 4.265183 3.664052 4.343579 19 C 10.826586 8.914531 8.947449 8.912648 9.234619 20 C 7.606680 5.292307 5.287619 4.924112 5.460231 21 C 8.636886 6.387022 6.562871 6.147121 6.741415 22 C 9.598542 7.465041 7.630191 7.343755 7.854087 23 C 9.656176 7.625759 7.650043 7.540654 7.912599 24 C 8.748883 6.738392 6.591616 6.586868 6.858686 25 C 7.686951 5.524785 5.326416 5.223532 5.555320 26 C 3.253444 2.522876 1.519445 2.531542 3.012884 27 C 3.904679 3.609807 2.533870 3.603875 3.641690 28 C 4.467324 4.745547 3.805837 4.752525 4.654818 29 C 4.517756 5.092168 4.348107 5.118483 5.135695 30 C 3.955445 4.385833 3.843169 4.429848 4.711890 31 C 3.279650 3.093527 2.554019 3.137969 3.689413 32 H 3.128173 4.465537 5.111614 6.634239 7.548797 33 H 1.081806 2.835046 3.697229 4.727558 5.893274 34 H 4.687613 2.642819 1.925448 2.489311 3.033290 35 H 4.658171 2.757340 2.163992 1.094437 2.151345 36 H 7.965353 5.605721 5.841316 4.944098 5.710735 37 H 8.836055 6.577327 6.872452 6.320205 7.014743 38 H 10.449121 8.351381 8.605317 8.278639 8.827444 39 H 9.032734 7.174371 6.919026 7.059635 7.206885 40 H 7.102118 4.990442 4.575837 4.590801 4.797809 41 H 4.396309 3.863871 2.732731 3.839874 3.756110 42 H 5.334820 6.140121 5.431584 6.168669 6.102225 43 H 4.449098 5.054814 4.690729 5.112788 5.449035 44 H 2.654066 1.091810 2.191449 2.683863 4.145873 45 H 3.292991 1.092509 2.170713 2.847501 4.224542 46 H 6.176530 4.194035 2.780785 2.165382 1.092582 47 H 6.759870 4.699438 3.506453 2.169667 1.092224 48 H 5.800677 4.238782 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375386 0.000000 19 C 7.733872 6.605744 5.692769 0.000000 20 C 3.590360 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498932 3.714094 1.404361 22 C 5.977447 4.391523 3.769229 2.450721 2.425955 23 C 6.326367 5.207084 4.269172 1.423600 2.805644 24 C 5.537570 4.951823 3.761032 2.450493 2.426257 25 C 4.153905 3.776085 2.485138 3.715085 1.403713 26 C 3.852190 6.211804 5.752789 10.333299 6.776447 27 C 4.870907 7.232755 6.580496 10.623912 7.422709 28 C 6.121559 8.517478 7.930641 11.973029 8.803842 29 C 6.565114 8.951812 8.556926 12.991931 9.576601 30 C 5.853289 8.156035 7.944908 12.764491 9.092618 31 C 4.510007 6.791463 6.584744 11.500638 7.751858 32 H 7.065575 8.524131 7.758943 10.196556 8.082509 33 H 5.513605 7.235603 7.077139 11.540668 8.080436 34 H 2.486567 4.247061 3.239337 7.154052 3.849337 35 H 2.115839 4.250029 4.327415 9.799312 5.695734 36 H 3.488277 1.080458 2.219157 6.601934 2.938401 37 H 4.833357 2.705024 2.726230 4.579809 2.163750 38 H 6.867018 5.048298 4.643254 2.673776 3.409274 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771494 4.056223 2.687126 4.589933 2.152405 41 H 4.900914 7.160293 6.328222 9.895077 6.988481 42 H 7.629054 10.017832 9.634944 14.020779 10.650844 43 H 6.494913 8.699474 8.632936 13.636795 9.852071 44 H 3.084521 4.701775 4.655238 9.623459 5.808133 45 H 2.639556 3.937733 3.488389 7.937341 4.366209 46 H 2.766998 4.825182 4.180215 8.536078 5.059491 47 H 2.708427 4.543909 4.408449 9.406602 5.572441 48 H 3.437527 5.731013 5.398037 10.209020 6.506236 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789094 2.428091 1.403315 0.000000 25 C 2.415029 2.789322 2.413185 1.384809 0.000000 26 C 8.071944 9.120565 9.071587 7.943989 6.721212 27 C 8.778418 9.700349 9.456263 8.214758 7.111840 28 C 10.159508 11.086321 10.825319 9.566344 8.484097 29 C 10.890970 11.915359 11.783202 10.583507 9.423029 30 C 10.338542 11.457330 11.485564 10.382738 9.139251 31 C 8.975707 10.113893 10.196701 9.142397 7.870317 32 H 9.064197 9.640812 9.325603 8.371711 7.709238 33 H 9.088182 10.144930 10.312104 9.439414 8.297451 34 H 5.210661 6.095093 5.911251 4.754708 3.560938 35 H 6.809694 8.078199 8.403989 7.535890 6.158976 36 H 2.898641 4.227141 5.275341 5.303155 4.311815 37 H 1.085383 2.131217 3.391063 3.874377 3.404077 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873821 3.396803 2.142124 1.084524 41 H 8.365436 9.174666 8.797326 7.500019 6.495978 42 H 11.970599 12.986601 12.829421 11.610981 10.470102 43 H 11.046927 12.216527 12.330436 11.277745 10.003922 44 H 6.797942 7.972612 8.294512 7.509238 6.250525 45 H 5.389965 6.443245 6.649646 5.852832 4.672028 46 H 6.402647 7.386330 7.276971 6.131570 4.909868 47 H 6.747237 7.899225 8.071733 7.124822 5.825025 48 H 7.806509 8.904766 8.910110 7.800837 6.525208 26 27 28 29 30 26 C 0.000000 27 C 1.395753 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789531 2.382384 1.390925 0.000000 31 C 1.395206 2.379450 2.719818 2.394046 1.385147 32 H 5.121251 5.021393 5.579902 6.188661 6.262255 33 H 3.352425 4.195694 4.600001 4.334657 3.508242 34 H 3.189606 3.605331 4.991287 5.874910 5.631613 35 H 2.730313 3.991042 4.939721 5.003272 4.067620 36 H 7.256220 8.303443 9.581058 9.978911 9.133587 37 H 8.383764 9.226639 10.589433 11.205616 10.531062 38 H 10.109007 10.734782 12.121385 12.918458 12.412783 39 H 8.161082 8.249495 9.553894 10.666181 10.605585 40 H 5.879330 6.151524 7.507337 8.501864 8.313576 41 H 2.149271 1.082562 2.147775 3.406718 3.871966 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413223 3.872914 3.380158 2.164181 1.083944 44 H 2.887271 4.170479 5.143798 5.208409 4.246527 45 H 3.452356 4.429984 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784847 5.526805 5.328951 47 H 4.011600 4.692222 5.617837 5.979509 5.464600 48 H 2.672875 3.128397 3.895028 4.275407 3.951783 31 32 33 34 35 31 C 0.000000 32 H 5.753520 0.000000 33 H 2.928612 4.162284 0.000000 34 H 4.428728 5.346820 5.239908 0.000000 35 H 2.810657 7.018631 4.428928 3.501123 0.000000 36 H 7.772803 9.376932 8.073241 5.288002 5.190487 37 H 9.150843 9.541024 9.182594 5.762049 6.831207 38 H 11.055305 10.494629 10.972004 7.132782 8.951924 39 H 9.437351 8.346550 9.794461 5.009681 8.069875 40 H 7.099961 7.117045 7.731924 2.712182 5.607702 41 H 3.369010 4.895265 4.889077 3.169041 4.475221 42 H 3.388173 6.861467 5.100579 6.928820 6.007541 43 H 2.136793 6.978740 3.773434 6.552485 4.550956 44 H 2.965973 5.171494 2.554847 3.555132 2.462073 45 H 4.145790 4.708282 3.724414 2.418703 3.245508 46 H 4.338433 7.418591 6.388132 2.588927 3.061181 47 H 4.487478 8.573499 6.703676 3.864756 2.511630 48 H 3.169248 7.582421 5.753353 3.682045 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232918 0.000000 38 H 4.673043 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797485 4.301097 4.958480 2.472220 0.000000 41 H 8.236641 8.924932 10.232499 7.429560 5.483798 42 H 11.040186 12.288102 13.994183 11.655612 9.530829 43 H 9.622898 11.154144 13.138203 11.555154 9.225178 44 H 5.560143 6.820732 8.792994 8.038897 5.806225 45 H 4.833136 5.591578 7.306482 6.367022 4.284772 46 H 5.849248 6.832792 8.404694 6.367473 4.052486 47 H 5.452135 6.920129 8.816524 7.554824 5.195127 48 H 6.738940 8.085690 9.890665 8.068961 5.695807 41 42 43 44 45 41 H 0.000000 42 H 4.291037 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217410 4.706862 0.000000 45 H 4.472722 7.183108 6.133224 1.771049 0.000000 46 H 3.469548 6.487524 6.181947 4.678515 4.366237 47 H 4.829067 6.895323 6.073715 4.789334 4.920668 48 H 3.435924 5.175002 4.687861 4.427242 4.789156 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770283 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417126 0.0696949 0.0646266 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8619190974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-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 : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-16213.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3216 2705. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2779 395. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 1 cycles NFock= 1 Conv=0.83D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13574609D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 6.27D+02 1.47D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.41D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.76D+00 1.53D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.05D-02 7.22D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.94D-05 4.36D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.48D-08 1.49D-05. 27 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.30D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.68D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 383.34 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 -- -88.59011 -24.54332 -24.53198 -18.99213 -14.28347 Alpha occ. eigenvalues -- -14.21780 -14.21189 -14.19783 -14.18808 -10.15723 Alpha occ. eigenvalues -- -10.15424 -10.15274 -10.14543 -10.13012 -10.12030 Alpha occ. eigenvalues -- -10.11814 -10.11454 -10.11400 -10.11028 -10.10728 Alpha occ. eigenvalues -- -10.10247 -10.09899 -10.09430 -10.09370 -10.09326 Alpha occ. eigenvalues -- -10.08686 -10.08549 -10.08404 -10.08315 -10.07988 Alpha occ. eigenvalues -- -10.06410 -7.94421 -5.85567 -5.85148 -5.84764 Alpha occ. eigenvalues -- -1.21351 -1.20538 -1.04642 -1.01394 -0.94977 Alpha occ. eigenvalues -- -0.87720 -0.87369 -0.84612 -0.84517 -0.81465 Alpha occ. eigenvalues -- -0.79555 -0.78271 -0.76992 -0.74649 -0.73583 Alpha occ. eigenvalues -- -0.72591 -0.70910 -0.70055 -0.64264 -0.63213 Alpha occ. eigenvalues -- -0.61385 -0.59947 -0.59596 -0.59071 -0.57412 Alpha occ. eigenvalues -- -0.56203 -0.55842 -0.53052 -0.52703 -0.51032 Alpha occ. eigenvalues -- -0.50505 -0.49985 -0.49019 -0.48185 -0.46713 Alpha occ. eigenvalues -- -0.45558 -0.44791 -0.43939 -0.43704 -0.42980 Alpha occ. eigenvalues -- -0.42734 -0.42159 -0.41772 -0.41100 -0.40568 Alpha occ. eigenvalues -- -0.40411 -0.40255 -0.39689 -0.39296 -0.38941 Alpha occ. eigenvalues -- -0.38112 -0.37835 -0.37645 -0.37253 -0.35426 Alpha occ. eigenvalues -- -0.35112 -0.34884 -0.34383 -0.33789 -0.33505 Alpha occ. eigenvalues -- -0.33050 -0.32851 -0.32600 -0.31575 -0.31194 Alpha occ. eigenvalues -- -0.30798 -0.30404 -0.28449 -0.27640 -0.26777 Alpha occ. eigenvalues -- -0.26342 -0.25959 -0.25393 -0.25203 -0.24861 Alpha occ. eigenvalues -- -0.23566 -0.22247 -0.21564 Alpha virt. eigenvalues -- -0.09092 -0.06222 -0.04775 -0.04338 -0.02838 Alpha virt. eigenvalues -- -0.02367 -0.01173 0.00051 0.00087 0.01857 Alpha virt. eigenvalues -- 0.05955 0.06820 0.07313 0.08362 0.08988 Alpha virt. eigenvalues -- 0.09705 0.10604 0.11154 0.11366 0.11728 Alpha virt. eigenvalues -- 0.12682 0.12762 0.13057 0.13971 0.14563 Alpha virt. eigenvalues -- 0.14836 0.15022 0.15361 0.15933 0.16119 Alpha virt. eigenvalues -- 0.17059 0.17277 0.17554 0.18451 0.19424 Alpha virt. eigenvalues -- 0.20373 0.20416 0.20927 0.21510 0.22039 Alpha virt. eigenvalues -- 0.22982 0.23877 0.24663 0.24945 0.25900 Alpha virt. eigenvalues -- 0.26706 0.28136 0.28477 0.28613 0.30423 Alpha virt. eigenvalues -- 0.31134 0.31332 0.32185 0.33398 0.34594 Alpha virt. eigenvalues -- 0.36280 0.36969 0.38117 0.38275 0.39067 Alpha virt. eigenvalues -- 0.40473 0.41943 0.43610 0.43710 0.46803 Alpha virt. eigenvalues -- 0.47361 0.48232 0.49023 0.49568 0.50214 Alpha virt. eigenvalues -- 0.50233 0.51027 0.51682 0.52003 0.52884 Alpha virt. eigenvalues -- 0.53309 0.53853 0.54043 0.54554 0.54936 Alpha virt. eigenvalues -- 0.55387 0.55913 0.55967 0.56530 0.57077 Alpha virt. eigenvalues -- 0.57333 0.57614 0.58150 0.58324 0.58659 Alpha virt. eigenvalues -- 0.59006 0.59390 0.60102 0.60585 0.60912 Alpha virt. eigenvalues -- 0.61674 0.61835 0.62909 0.63851 0.64039 Alpha virt. eigenvalues -- 0.64228 0.64820 0.64944 0.65666 0.67568 Alpha virt. eigenvalues -- 0.67863 0.68414 0.69281 0.69910 0.70886 Alpha virt. eigenvalues -- 0.71318 0.71882 0.73040 0.73887 0.74238 Alpha virt. eigenvalues -- 0.75118 0.75488 0.76229 0.76393 0.77167 Alpha virt. eigenvalues -- 0.77345 0.77944 0.78285 0.78681 0.79551 Alpha virt. eigenvalues -- 0.79770 0.80005 0.80297 0.80623 0.81593 Alpha virt. eigenvalues -- 0.82377 0.82584 0.83074 0.83881 0.84294 Alpha virt. eigenvalues -- 0.84475 0.84816 0.85193 0.86150 0.86546 Alpha virt. eigenvalues -- 0.86867 0.87346 0.87695 0.87961 0.89076 Alpha virt. eigenvalues -- 0.90849 0.91309 0.92037 0.92819 0.93477 Alpha virt. eigenvalues -- 0.93915 0.94840 0.95240 0.96671 0.98061 Alpha virt. eigenvalues -- 0.98831 0.99161 1.00290 1.01155 1.01596 Alpha virt. eigenvalues -- 1.02594 1.04008 1.04387 1.06464 1.09027 Alpha virt. eigenvalues -- 1.09649 1.10142 1.11236 1.11762 1.12330 Alpha virt. eigenvalues -- 1.13269 1.13688 1.15874 1.16496 1.17727 Alpha virt. eigenvalues -- 1.18148 1.18452 1.19562 1.19866 1.20446 Alpha virt. eigenvalues -- 1.21143 1.22031 1.23976 1.25183 1.25673 Alpha virt. eigenvalues -- 1.26327 1.27637 1.27861 1.29051 1.29800 Alpha virt. eigenvalues -- 1.30406 1.31734 1.32035 1.33135 1.33263 Alpha virt. eigenvalues -- 1.33686 1.33779 1.34291 1.34986 1.35200 Alpha virt. eigenvalues -- 1.36123 1.37354 1.37674 1.38815 1.39269 Alpha virt. eigenvalues -- 1.41055 1.41493 1.43133 1.43627 1.45555 Alpha virt. eigenvalues -- 1.45906 1.46446 1.47231 1.48053 1.49061 Alpha virt. eigenvalues -- 1.50642 1.51268 1.51778 1.53724 1.54971 Alpha virt. eigenvalues -- 1.56306 1.57044 1.57967 1.60865 1.61576 Alpha virt. eigenvalues -- 1.62936 1.64222 1.65547 1.66830 1.68255 Alpha virt. eigenvalues -- 1.68962 1.72580 1.72958 1.73544 1.74060 Alpha virt. eigenvalues -- 1.74636 1.75400 1.75874 1.77530 1.77998 Alpha virt. eigenvalues -- 1.78595 1.79417 1.80118 1.81116 1.81304 Alpha virt. eigenvalues -- 1.81737 1.82126 1.82808 1.84351 1.85189 Alpha virt. eigenvalues -- 1.85895 1.86124 1.86429 1.88444 1.88587 Alpha virt. eigenvalues -- 1.90038 1.90324 1.90614 1.91596 1.91681 Alpha virt. eigenvalues -- 1.91868 1.91958 1.92679 1.93417 1.94402 Alpha virt. eigenvalues -- 1.95038 1.95807 1.96149 1.96532 1.97145 Alpha virt. eigenvalues -- 1.97499 1.99835 2.00628 2.01421 2.02898 Alpha virt. eigenvalues -- 2.03737 2.04552 2.04854 2.06183 2.07128 Alpha virt. eigenvalues -- 2.07817 2.08222 2.08440 2.09634 2.10646 Alpha virt. eigenvalues -- 2.10849 2.11265 2.13353 2.14585 2.15129 Alpha virt. eigenvalues -- 2.17516 2.17691 2.21004 2.22217 2.23172 Alpha virt. eigenvalues -- 2.24214 2.24326 2.25235 2.26267 2.26493 Alpha virt. eigenvalues -- 2.27124 2.28229 2.28489 2.29759 2.30121 Alpha virt. eigenvalues -- 2.30437 2.32249 2.32658 2.33405 2.33831 Alpha virt. eigenvalues -- 2.35360 2.36539 2.36644 2.37700 2.38256 Alpha virt. eigenvalues -- 2.39755 2.40171 2.41212 2.41569 2.41711 Alpha virt. eigenvalues -- 2.42527 2.44367 2.45438 2.46781 2.47377 Alpha virt. eigenvalues -- 2.47891 2.49239 2.49864 2.50467 2.52108 Alpha virt. eigenvalues -- 2.52577 2.53526 2.54979 2.55522 2.56587 Alpha virt. eigenvalues -- 2.57022 2.58238 2.58503 2.59821 2.60708 Alpha virt. eigenvalues -- 2.61247 2.61892 2.63135 2.63429 2.63926 Alpha virt. eigenvalues -- 2.66081 2.66355 2.66508 2.67488 2.68122 Alpha virt. eigenvalues -- 2.69260 2.70663 2.71318 2.72240 2.73461 Alpha virt. eigenvalues -- 2.74926 2.75805 2.77148 2.78052 2.79141 Alpha virt. eigenvalues -- 2.80881 2.82007 2.83361 2.83789 2.85124 Alpha virt. eigenvalues -- 2.85568 2.86094 2.87443 2.90058 2.92036 Alpha virt. eigenvalues -- 2.92803 2.94551 2.96149 2.97605 2.98693 Alpha virt. eigenvalues -- 3.01084 3.01645 3.06241 3.07854 3.08975 Alpha virt. eigenvalues -- 3.10466 3.11158 3.11736 3.12755 3.16196 Alpha virt. eigenvalues -- 3.19718 3.22605 3.23406 3.24837 3.26456 Alpha virt. eigenvalues -- 3.30712 3.31048 3.31471 3.34729 3.38053 Alpha virt. eigenvalues -- 3.41072 3.42725 3.44231 3.46538 3.48945 Alpha virt. eigenvalues -- 3.50189 3.51554 3.52008 3.52381 3.54405 Alpha virt. eigenvalues -- 3.57631 3.58220 3.66822 3.81486 3.86266 Alpha virt. eigenvalues -- 3.87396 4.02630 4.12756 4.14177 4.16060 Alpha virt. eigenvalues -- 4.17558 4.18840 4.21386 4.21943 4.23001 Alpha virt. eigenvalues -- 4.26430 4.27307 4.34360 4.35079 4.39424 Alpha virt. eigenvalues -- 4.40846 4.45333 4.49784 4.51205 4.52254 Alpha virt. eigenvalues -- 4.53195 4.57335 4.61272 4.72019 4.73505 Alpha virt. eigenvalues -- 4.76731 4.85934 4.93565 5.00237 5.33329 Alpha virt. eigenvalues -- 5.82685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.315004 -0.000059 0.000000 -0.000378 -0.000036 -0.000000 2 F -0.000059 9.166989 0.000000 0.000018 -0.001060 -0.000005 3 F 0.000000 0.000000 9.149737 0.000000 -0.000000 0.000000 4 O -0.000378 0.000018 0.000000 8.284297 -0.001894 0.003875 5 N -0.000036 -0.001060 -0.000000 -0.001894 6.742509 0.274635 6 N -0.000000 -0.000005 0.000000 0.003875 0.274635 6.833591 7 N 0.000000 0.000018 -0.000000 0.000000 -0.084104 -0.068888 8 N -0.077426 -0.000000 0.000000 -0.014048 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000174 -0.118274 0.454796 11 C -0.000000 -0.000455 -0.000000 -0.000006 0.370961 -0.105831 12 C 0.000442 -0.000694 0.000000 -0.052934 0.243217 -0.048567 13 C 0.001610 -0.000374 -0.000033 0.212302 -0.047959 -0.001507 14 C -0.059403 -0.006171 0.000000 -0.046764 0.003062 0.000069 15 C 0.001432 -0.000006 -0.000000 -0.003965 -0.000084 0.000000 16 C 0.294849 0.000190 -0.000000 -0.007200 0.000109 -0.000011 17 C 0.306493 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.085452 0.000000 -0.000000 0.000362 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002428 -0.000000 -0.000000 0.000074 -0.000000 -0.000000 21 C 0.000254 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000037 -0.000000 -0.000000 -0.000077 0.000000 0.000000 26 C -0.000228 -0.054146 0.003263 -0.051152 -0.006205 -0.000338 27 C 0.000002 0.003125 -0.033240 -0.007392 0.000357 0.000361 28 C 0.000000 -0.000093 0.254479 0.000589 -0.000035 -0.000025 29 C 0.000000 0.003049 -0.038734 -0.000006 0.000033 0.000001 30 C -0.000001 -0.041292 0.003168 -0.000065 -0.000029 0.000003 31 C -0.000012 0.244401 0.000137 0.002217 -0.000603 0.000019 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004897 -0.046237 33 H -0.000000 0.003990 -0.000000 -0.000002 -0.043399 0.002818 34 H 0.000840 0.000002 0.000000 0.281088 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-0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003313 -0.003147 0.010575 0.000189 -0.000018 5 N -0.000000 -0.034154 -0.031613 -0.000002 0.000001 0.000000 6 N 0.000000 0.003289 0.001392 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001984 0.003823 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000027 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002453 0.003272 -0.000000 0.000000 0.000001 12 C 0.000004 0.376775 0.379516 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033162 -0.034970 -0.006823 0.004436 -0.007438 14 C 0.000001 0.000232 -0.005885 -0.034640 -0.030796 -0.031188 15 C 0.000001 -0.000076 -0.000101 0.388484 0.389310 0.385668 16 C -0.000000 0.000853 0.002666 -0.008791 -0.003922 0.005586 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000553 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003497 -0.004125 0.005007 -0.001405 -0.000021 0.007345 27 C 0.000363 -0.000255 -0.000037 0.000419 0.000021 -0.000035 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022154 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368491 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029529 0.000863 0.000081 0.000023 0.000043 0.000536 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000387 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000066 0.002799 -0.000113 -0.000061 -0.000015 35 H 0.000005 0.000137 0.000204 0.004833 -0.003392 -0.003789 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000047 0.000002 -0.000021 42 H -0.004026 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.492836 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.533513 -0.022094 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022094 0.533548 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553915 -0.027052 -0.027106 47 H 0.000000 -0.000007 0.000001 -0.027052 0.548038 -0.026062 48 H -0.000001 -0.000004 -0.000002 -0.027106 -0.026062 0.554917 Mulliken charges: 1 1 S 0.333626 2 F -0.336924 3 F -0.337001 4 O -0.625430 5 N -0.270111 6 N -0.304180 7 N -0.527394 8 N -0.547369 9 N -0.533470 10 C 0.186348 11 C 0.249285 12 C -0.089436 13 C 0.299641 14 C -0.147412 15 C -0.371492 16 C 0.073704 17 C -0.416247 18 C 0.307672 19 C 0.273861 20 C 0.071284 21 C -0.163710 22 C -0.137854 23 C 0.056592 24 C -0.133608 25 C -0.149538 26 C -0.032647 27 C -0.218584 28 C 0.420099 29 C -0.215289 30 C -0.207962 31 C 0.369306 32 H 0.170554 33 H 0.192707 34 H 0.363563 35 H 0.151468 36 H 0.215568 37 H 0.161713 38 H 0.186448 39 H 0.185632 40 H 0.165653 41 H 0.185369 42 H 0.185589 43 H 0.189274 44 H 0.169004 45 H 0.168178 46 H 0.143359 47 H 0.148308 48 H 0.141852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333626 2 F -0.336924 3 F -0.337001 4 O -0.261867 5 N -0.270111 6 N -0.304180 7 N -0.527394 8 N -0.547369 9 N -0.533470 10 C 0.356902 11 C 0.441992 12 C 0.247746 13 C 0.299641 14 C 0.004056 15 C 0.062027 16 C 0.073704 17 C -0.200679 18 C 0.307672 19 C 0.273861 20 C 0.071284 21 C -0.001996 22 C 0.048594 23 C 0.056592 24 C 0.052024 25 C 0.016115 26 C -0.032647 27 C -0.033214 28 C 0.420099 29 C -0.029700 30 C -0.018688 31 C 0.369306 APT charges: 1 1 S -0.178521 2 F -0.676085 3 F -0.694909 4 O -0.934285 5 N -0.299690 6 N -0.314554 7 N -0.632175 8 N -0.748130 9 N -0.656959 10 C 0.304620 11 C 0.386899 12 C 0.318167 13 C 0.689685 14 C 0.013347 15 C 0.015126 16 C 0.493581 17 C -0.048549 18 C 0.138243 19 C 0.584975 20 C 0.414552 21 C -0.216286 22 C 0.118934 23 C -0.220324 24 C 0.137715 25 C -0.230468 26 C -0.011213 27 C -0.154416 28 C 0.738923 29 C -0.100016 30 C -0.034163 31 C 0.554319 32 H 0.049032 33 H 0.098826 34 H 0.528096 35 H -0.004251 36 H 0.119758 37 H 0.043506 38 H 0.046067 39 H 0.044057 40 H 0.075709 41 H 0.126693 42 H 0.067048 43 H 0.068273 44 H 0.016228 45 H -0.014244 46 H 0.015330 47 H -0.017850 48 H -0.020620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.178521 2 F -0.676085 3 F -0.694909 4 O -0.406189 5 N -0.299690 6 N -0.314554 7 N -0.632175 8 N -0.748130 9 N -0.656959 10 C 0.353651 11 C 0.485725 12 C 0.320151 13 C 0.689685 14 C 0.009096 15 C -0.008013 16 C 0.493581 17 C 0.071209 18 C 0.138243 19 C 0.584975 20 C 0.414552 21 C -0.172780 22 C 0.165001 23 C -0.220324 24 C 0.181772 25 C -0.154759 26 C -0.011213 27 C -0.027722 28 C 0.738923 29 C -0.032968 30 C 0.034110 31 C 0.554319 Electronic spatial extent (au): = 100246.9071 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9492 Y= 0.8781 Z= -2.2078 Tot= 11.2040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0532 YY= -196.3616 ZZ= -226.3195 XY= -87.4063 XZ= -84.2706 YZ= 8.5957 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8583 YY= 9.5498 ZZ= -20.4081 XY= -87.4063 XZ= -84.2706 YZ= 8.5957 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.0439 YYY= -5164.7733 ZZZ= -3881.1394 XYY= -904.8460 XXY= -1609.0853 XXZ= -1177.4699 XZZ= -952.6245 YZZ= -1418.3950 YYZ= -1033.7369 XYZ= -508.2007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3619.4613 YYYY= -95815.4645 ZZZZ= -59232.4117 XXXY= -1854.9572 XXXZ= -2390.5923 YYYX= -10644.8958 YYYZ= -25179.6086 ZZZX= -11796.6300 ZZZY= -22538.4811 XXYY= -15344.1439 XXZZ= -10541.6313 YYZZ= -20216.3746 XXYZ= -8046.0897 YYXZ= -4425.5254 ZZXY= -4964.3412 N-N= 3.124861919097D+03 E-N=-1.045194720440D+04 KE= 1.783675250977D+03 Exact polarizability: 422.487 -92.149 285.598 38.125-114.236 441.943 Approx polarizability: 623.808-159.808 386.676 39.266-147.553 580.078 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8011 -0.0013 -0.0004 0.0019 3.4518 5.3985 Low frequencies --- 15.2395 25.8329 28.2649 Diagonal vibrational polarizability: 105.4923324 103.3205303 102.4460566 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 -- 15.1604 25.8198 28.2579 Red. masses -- 8.3902 6.1858 7.4535 Frc consts -- 0.0011 0.0024 0.0035 IR Inten -- 0.4676 0.3065 0.8968 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.01 0.08 0.02 -0.04 0.01 0.01 2 9 0.02 0.07 0.08 -0.10 -0.11 -0.05 0.01 0.04 -0.10 3 9 -0.08 0.05 -0.05 0.10 0.19 0.07 -0.01 -0.23 0.02 4 8 -0.04 -0.07 -0.06 -0.04 -0.03 -0.02 -0.03 0.08 0.07 5 7 0.09 -0.10 0.04 -0.02 -0.07 0.02 -0.03 0.04 0.06 6 7 0.08 -0.17 0.03 -0.05 -0.08 0.12 -0.09 0.05 0.26 7 7 0.17 -0.13 0.08 0.08 -0.13 0.03 0.10 0.00 0.16 8 7 -0.02 0.01 -0.02 -0.04 -0.06 -0.03 -0.03 0.03 -0.01 9 7 0.08 0.26 0.05 0.04 0.06 -0.03 0.11 0.04 -0.14 10 6 0.13 -0.18 0.06 0.01 -0.12 0.12 -0.00 0.03 0.31 11 6 0.15 -0.07 0.07 0.06 -0.10 -0.04 0.08 0.01 0.01 12 6 0.05 -0.05 0.02 -0.06 -0.04 -0.02 -0.08 0.08 -0.01 13 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.04 0.06 0.02 14 6 -0.04 0.01 -0.02 -0.04 -0.06 -0.03 -0.04 0.05 0.00 15 6 -0.09 0.04 -0.06 -0.01 -0.06 -0.02 -0.02 0.05 -0.00 16 6 -0.04 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 0.04 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.10 0.02 -0.03 -0.00 -0.00 18 6 -0.04 -0.05 -0.04 -0.00 0.02 -0.01 -0.02 0.01 -0.02 19 6 0.05 0.20 0.04 0.03 0.05 -0.03 0.08 0.03 -0.11 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.04 -0.04 0.08 0.18 0.02 0.02 -0.03 -0.04 22 6 -0.03 0.02 -0.02 0.09 0.19 0.02 0.04 -0.02 -0.06 23 6 0.03 0.13 0.01 0.02 0.04 -0.02 0.05 0.02 -0.09 24 6 0.05 0.17 0.03 -0.06 -0.12 -0.06 0.03 0.05 -0.09 25 6 0.03 0.11 0.01 -0.07 -0.13 -0.06 0.00 0.05 -0.06 26 6 -0.02 0.02 -0.00 -0.03 -0.02 -0.02 -0.00 0.01 0.00 27 6 -0.05 0.01 -0.03 0.02 0.06 0.01 -0.01 -0.06 0.03 28 6 -0.06 0.05 -0.02 0.05 0.11 0.03 0.00 -0.15 -0.00 29 6 -0.04 0.10 0.03 0.03 0.07 0.02 0.02 -0.17 -0.06 30 6 -0.01 0.11 0.06 -0.03 -0.01 -0.01 0.03 -0.10 -0.09 31 6 -0.01 0.07 0.04 -0.05 -0.05 -0.03 0.01 -0.01 -0.06 32 1 0.14 -0.24 0.05 0.00 -0.14 0.20 -0.02 0.02 0.46 33 1 0.16 -0.02 0.09 0.09 -0.10 -0.12 0.13 0.00 -0.15 34 1 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 -0.06 0.08 0.07 35 1 -0.02 0.05 0.01 -0.04 -0.07 -0.04 -0.04 0.05 -0.00 36 1 -0.09 -0.20 -0.09 0.05 0.16 0.05 -0.02 -0.02 -0.00 37 1 -0.09 -0.12 -0.06 0.15 0.30 0.05 0.01 -0.06 -0.02 38 1 -0.05 -0.01 -0.03 0.16 0.31 0.05 0.06 -0.05 -0.06 39 1 0.09 0.25 0.05 -0.12 -0.24 -0.09 0.03 0.09 -0.11 40 1 0.05 0.14 0.02 -0.14 -0.25 -0.09 -0.01 0.07 -0.06 41 1 -0.06 -0.03 -0.07 0.04 0.09 0.03 -0.03 -0.06 0.07 42 1 -0.04 0.13 0.04 0.05 0.11 0.04 0.03 -0.24 -0.08 43 1 0.00 0.14 0.09 -0.05 -0.03 -0.02 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.04 -0.05 -0.02 -0.07 -0.07 0.10 -0.09 45 1 0.04 -0.09 0.01 -0.11 -0.04 -0.02 -0.17 0.09 0.01 46 1 -0.11 0.01 -0.09 -0.01 -0.06 0.00 -0.01 0.07 -0.02 47 1 -0.11 0.07 -0.06 -0.01 -0.07 -0.03 -0.01 0.03 0.01 48 1 -0.10 0.07 -0.05 0.01 -0.07 -0.02 -0.05 0.06 -0.00 4 5 6 A A A Frequencies -- 30.7415 34.1699 43.7150 Red. masses -- 5.9590 7.2709 6.1654 Frc consts -- 0.0033 0.0050 0.0069 IR Inten -- 0.3787 2.2742 0.3694 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.00 -0.05 0.08 -0.00 -0.04 0.07 0.21 0.03 2 9 0.10 0.09 0.08 -0.08 -0.06 0.00 0.02 -0.03 0.02 3 9 -0.12 -0.13 -0.11 -0.14 0.07 -0.14 -0.00 0.01 -0.03 4 8 0.04 -0.03 -0.03 0.08 0.08 -0.06 -0.00 -0.09 -0.05 5 7 -0.01 -0.02 0.06 0.03 0.01 0.01 -0.03 -0.08 0.03 6 7 0.01 -0.00 -0.01 -0.01 0.03 0.17 -0.02 -0.07 -0.01 7 7 -0.10 0.10 0.18 0.12 -0.03 0.06 -0.09 0.02 0.14 8 7 0.01 -0.05 -0.05 0.09 0.01 -0.00 -0.05 -0.10 -0.05 9 7 -0.02 0.07 0.05 -0.16 -0.12 0.13 0.04 0.08 -0.02 10 6 -0.04 0.07 0.07 0.05 0.01 0.19 -0.05 -0.02 0.06 11 6 -0.07 0.05 0.17 0.11 -0.03 -0.05 -0.07 -0.02 0.12 12 6 0.03 -0.06 0.03 0.00 0.02 -0.04 -0.00 -0.11 0.00 13 6 0.04 -0.02 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.04 -0.03 -0.05 0.08 -0.03 -0.03 -0.00 -0.08 -0.05 15 6 0.06 -0.02 -0.06 0.14 -0.05 -0.00 0.03 -0.10 -0.02 16 6 0.02 -0.04 -0.05 0.09 -0.01 -0.02 -0.01 -0.03 -0.04 17 6 0.02 0.01 -0.04 0.07 0.03 -0.02 0.05 0.20 0.03 18 6 0.01 -0.02 -0.04 0.07 0.03 -0.00 -0.01 0.02 -0.01 19 6 -0.02 0.05 0.03 -0.10 -0.08 0.10 0.02 0.05 -0.02 20 6 -0.00 -0.01 -0.03 0.05 0.03 0.03 -0.02 -0.00 -0.02 21 6 0.06 0.16 0.01 -0.02 -0.00 0.01 -0.08 -0.15 -0.05 22 6 0.05 0.18 0.03 -0.06 -0.03 0.03 -0.07 -0.14 -0.05 23 6 -0.01 0.02 0.01 -0.04 -0.03 0.08 0.00 0.02 -0.02 24 6 -0.07 -0.15 -0.03 0.03 0.02 0.10 0.05 0.15 0.01 25 6 -0.07 -0.17 -0.04 0.07 0.05 0.07 0.04 0.13 0.01 26 6 0.03 0.01 -0.00 -0.03 0.03 -0.05 0.01 -0.04 -0.02 27 6 -0.03 -0.05 -0.05 -0.04 0.06 -0.09 -0.00 -0.04 -0.03 28 6 -0.06 -0.06 -0.06 -0.12 0.04 -0.10 0.00 0.00 -0.02 29 6 -0.04 -0.01 -0.01 -0.18 -0.02 -0.08 0.02 0.03 0.01 30 6 0.02 0.05 0.04 -0.17 -0.05 -0.04 0.02 0.02 0.02 31 6 0.05 0.05 0.04 -0.09 -0.02 -0.03 0.02 -0.02 0.01 32 1 -0.04 0.10 0.04 0.04 0.02 0.31 -0.05 0.00 0.05 33 1 -0.10 0.05 0.24 0.15 -0.05 -0.18 -0.09 -0.02 0.17 34 1 0.04 -0.05 -0.04 0.12 0.08 -0.06 -0.01 -0.12 -0.06 35 1 0.04 -0.03 -0.05 0.05 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.02 0.02 -0.04 0.06 0.04 -0.03 0.08 0.35 0.08 37 1 0.12 0.30 0.02 -0.04 -0.01 -0.03 -0.14 -0.28 -0.07 38 1 0.10 0.32 0.05 -0.12 -0.07 0.02 -0.12 -0.25 -0.07 39 1 -0.13 -0.28 -0.04 0.04 0.03 0.13 0.11 0.27 0.03 40 1 -0.12 -0.30 -0.07 0.12 0.08 0.09 0.09 0.24 0.03 41 1 -0.05 -0.10 -0.08 0.00 0.10 -0.10 -0.01 -0.06 -0.05 42 1 -0.07 -0.02 -0.02 -0.24 -0.04 -0.09 0.02 0.06 0.02 43 1 0.04 0.09 0.07 -0.21 -0.09 -0.03 0.03 0.04 0.05 44 1 0.02 -0.09 0.08 0.01 0.03 -0.08 -0.01 -0.12 0.03 45 1 0.06 -0.10 0.01 -0.04 0.02 -0.04 0.01 -0.14 -0.01 46 1 0.06 -0.03 -0.05 0.16 -0.01 0.02 0.01 -0.11 0.03 47 1 0.06 -0.02 -0.08 0.16 -0.09 -0.00 0.01 -0.09 -0.05 48 1 0.08 -0.01 -0.05 0.14 -0.07 -0.01 0.08 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.7279 76.4944 79.6464 Red. masses -- 9.2385 6.5110 5.9873 Frc consts -- 0.0201 0.0224 0.0224 IR Inten -- 2.6935 0.3729 0.7688 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.12 0.04 -0.01 0.00 0.02 0.05 -0.01 0.09 2 9 -0.02 0.01 0.01 -0.08 -0.13 -0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.01 0.07 0.09 0.02 0.04 -0.04 0.01 4 8 0.03 0.08 0.04 -0.01 -0.05 -0.03 -0.10 -0.03 -0.07 5 7 0.03 0.07 -0.01 0.10 -0.00 -0.03 -0.04 -0.01 -0.06 6 7 0.02 0.09 0.04 0.12 -0.08 -0.17 -0.06 -0.01 -0.00 7 7 0.06 -0.02 -0.13 0.03 0.18 0.25 -0.01 0.04 0.07 8 7 -0.02 -0.13 -0.03 0.00 0.05 0.02 0.03 -0.04 -0.04 9 7 0.12 0.37 0.17 0.02 0.03 0.00 -0.11 -0.00 0.23 10 6 0.04 0.04 -0.04 0.08 0.04 -0.00 -0.04 0.01 0.07 11 6 0.05 0.01 -0.11 0.04 0.15 0.22 -0.01 0.02 -0.01 12 6 0.02 0.08 0.01 0.08 0.01 -0.03 -0.06 0.01 -0.08 13 6 0.03 0.07 0.03 0.02 0.01 -0.01 -0.08 -0.00 -0.06 14 6 0.04 0.05 0.03 -0.01 0.07 0.03 -0.09 0.04 0.01 15 6 0.05 0.07 0.00 -0.11 0.08 0.02 -0.24 0.09 -0.05 16 6 0.03 0.01 0.01 0.00 0.05 0.03 0.01 -0.01 0.01 17 6 -0.00 -0.05 -0.01 -0.02 -0.03 0.00 0.11 -0.04 0.04 18 6 -0.04 -0.16 -0.04 -0.01 -0.00 0.01 0.09 -0.05 -0.02 19 6 0.04 0.13 0.08 0.00 0.01 -0.00 -0.02 -0.02 0.12 20 6 -0.08 -0.24 -0.05 -0.02 -0.01 0.00 0.10 -0.05 -0.03 21 6 -0.10 -0.22 -0.05 -0.01 -0.01 0.00 0.06 -0.03 -0.03 22 6 -0.07 -0.14 -0.02 -0.01 -0.01 0.00 0.03 -0.02 0.00 23 6 -0.04 -0.09 0.01 -0.01 -0.01 -0.00 0.04 -0.03 0.05 24 6 -0.07 -0.19 -0.01 -0.02 -0.03 -0.01 0.09 -0.05 0.06 25 6 -0.09 -0.26 -0.04 -0.02 -0.03 -0.00 0.11 -0.05 0.02 26 6 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.06 -0.01 -0.07 27 6 0.01 0.05 0.02 0.05 0.06 0.01 -0.06 -0.04 -0.05 28 6 -0.03 0.01 -0.00 0.02 0.00 -0.02 0.03 -0.00 -0.02 29 6 -0.07 -0.04 -0.02 -0.08 -0.13 -0.07 0.11 0.08 -0.02 30 6 -0.06 -0.04 -0.01 -0.12 -0.19 -0.10 0.09 0.10 -0.05 31 6 -0.02 0.01 0.01 -0.06 -0.10 -0.06 0.00 0.05 -0.08 32 1 0.04 0.04 -0.02 0.09 0.01 -0.06 -0.04 0.02 0.12 33 1 0.07 -0.02 -0.17 0.01 0.23 0.38 0.00 0.03 -0.04 34 1 0.02 0.03 0.01 -0.01 -0.01 -0.02 -0.09 -0.03 -0.07 35 1 0.03 0.05 0.04 0.00 0.10 0.07 -0.09 0.09 0.11 36 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.01 0.14 -0.05 0.06 37 1 -0.11 -0.23 -0.07 -0.00 -0.00 0.01 0.06 -0.02 -0.06 38 1 -0.07 -0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 39 1 -0.05 -0.17 0.01 -0.02 -0.03 -0.01 0.10 -0.05 0.09 40 1 -0.09 -0.30 -0.05 -0.03 -0.03 -0.01 0.15 -0.06 0.03 41 1 0.03 0.08 0.03 0.11 0.14 0.04 -0.10 -0.09 -0.04 42 1 -0.10 -0.08 -0.03 -0.12 -0.19 -0.10 0.18 0.13 -0.00 43 1 -0.09 -0.07 -0.02 -0.18 -0.28 -0.14 0.15 0.16 -0.06 44 1 0.02 0.08 0.00 0.09 0.04 -0.03 -0.05 0.03 -0.09 45 1 0.02 0.10 0.02 0.06 0.02 -0.02 -0.08 0.02 -0.07 46 1 0.06 0.08 -0.02 -0.13 0.03 -0.03 -0.23 0.05 -0.19 47 1 0.06 0.05 0.01 -0.13 0.12 0.05 -0.24 0.10 0.03 48 1 0.02 0.09 0.01 -0.15 0.09 0.02 -0.37 0.14 -0.04 10 11 12 A A A Frequencies -- 96.9337 108.7739 138.8006 Red. masses -- 5.5009 4.6616 5.9926 Frc consts -- 0.0305 0.0325 0.0680 IR Inten -- 0.5459 0.4194 5.7532 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.02 -0.01 -0.02 0.01 0.06 0.00 -0.04 2 9 0.03 -0.05 0.01 -0.05 0.03 -0.10 0.02 0.05 -0.04 3 9 -0.00 0.05 -0.09 -0.02 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.12 -0.08 0.00 0.11 0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.12 -0.04 0.02 -0.05 -0.04 0.01 0.04 6 7 0.05 0.14 0.07 -0.05 -0.11 -0.11 -0.04 -0.02 0.02 7 7 -0.02 0.10 0.02 0.06 0.02 0.09 -0.02 -0.04 -0.02 8 7 -0.00 0.07 0.08 0.02 0.05 0.06 0.04 -0.10 0.01 9 7 0.11 0.04 -0.09 0.10 0.04 -0.04 0.26 -0.09 -0.24 10 6 -0.00 0.21 0.15 0.02 -0.11 -0.03 -0.02 -0.04 -0.02 11 6 0.03 -0.04 -0.14 0.02 0.10 0.07 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.09 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.04 0.04 -0.03 0.00 0.02 -0.02 14 6 0.00 -0.01 0.04 0.02 -0.05 0.01 0.01 0.01 -0.01 15 6 -0.10 -0.06 0.11 0.17 -0.14 0.13 -0.10 0.13 -0.17 16 6 0.00 0.05 0.06 0.02 0.02 0.04 0.06 -0.08 -0.02 17 6 -0.06 -0.03 0.03 -0.02 -0.01 0.02 0.02 0.02 -0.01 18 6 -0.04 0.02 0.06 -0.00 0.02 0.05 0.01 -0.03 0.02 19 6 0.02 0.00 -0.02 0.02 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.06 -0.01 0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.10 21 6 -0.04 -0.02 0.06 -0.02 -0.03 0.05 -0.07 0.01 0.10 22 6 -0.03 -0.03 0.04 -0.02 -0.05 0.04 -0.09 0.02 0.14 23 6 -0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.08 0.01 0.18 24 6 -0.06 -0.03 0.01 -0.04 -0.06 0.02 -0.06 -0.00 0.18 25 6 -0.07 -0.02 0.03 -0.04 -0.04 0.04 -0.03 -0.02 0.15 26 6 -0.00 -0.09 -0.06 -0.06 0.00 -0.05 0.01 0.04 -0.02 27 6 -0.01 -0.07 -0.09 -0.06 -0.02 -0.05 0.02 0.04 -0.02 28 6 0.01 0.02 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.04 0.10 0.01 0.08 0.10 -0.01 -0.01 -0.02 -0.05 30 6 0.05 0.07 0.03 0.07 0.12 -0.03 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.06 0.01 0.03 -0.04 32 1 -0.04 0.34 0.29 0.03 -0.21 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.16 -0.27 0.04 0.21 0.14 -0.03 0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.14 0.02 0.02 0.01 -0.04 35 1 0.03 0.02 0.03 -0.03 -0.15 -0.07 0.01 0.06 0.11 36 1 -0.09 -0.07 0.00 -0.04 -0.03 0.01 0.00 0.08 -0.01 37 1 -0.03 -0.02 0.08 -0.01 -0.03 0.06 -0.08 0.01 0.07 38 1 -0.01 -0.03 0.05 -0.01 -0.05 0.04 -0.12 0.05 0.14 39 1 -0.07 -0.04 -0.01 -0.05 -0.06 0.01 -0.05 -0.01 0.21 40 1 -0.09 -0.02 0.03 -0.05 -0.03 0.04 0.01 -0.04 0.15 41 1 -0.03 -0.11 -0.13 -0.09 -0.07 -0.05 0.02 0.05 -0.01 42 1 0.07 0.19 0.04 0.13 0.15 0.01 -0.02 -0.05 -0.06 43 1 0.07 0.12 0.08 0.11 0.17 -0.02 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.16 -0.04 -0.02 0.00 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.15 -0.12 0.14 0.20 -0.06 0.26 -0.04 0.14 -0.42 47 1 -0.14 0.02 0.15 0.20 -0.19 0.12 -0.05 0.08 -0.09 48 1 -0.08 -0.12 0.09 0.23 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 148.7393 159.0985 178.3542 Red. masses -- 8.4661 7.4583 7.4063 Frc consts -- 0.1104 0.1112 0.1388 IR Inten -- 8.4187 0.0768 1.6485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.05 0.07 0.00 -0.06 -0.05 2 9 0.14 0.18 0.01 0.16 0.29 0.02 0.01 0.17 0.09 3 9 0.08 0.10 -0.01 0.11 0.16 0.04 0.06 0.03 0.23 4 8 0.00 -0.04 -0.09 -0.02 -0.01 -0.05 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.11 -0.00 -0.01 -0.04 0.08 -0.03 -0.21 6 7 -0.07 -0.05 0.07 -0.01 -0.00 -0.01 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.03 0.00 0.01 0.01 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.12 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.19 0.08 -0.05 -0.15 -0.02 0.06 0.08 -0.01 10 6 -0.08 -0.09 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.09 -0.09 0.05 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 -0.00 -0.01 -0.03 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.04 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.04 -0.09 -0.05 15 6 -0.07 -0.03 0.06 0.06 -0.13 0.15 0.09 -0.04 -0.14 16 6 0.03 0.09 0.03 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.05 0.09 0.04 -0.07 -0.14 0.00 0.08 0.14 0.02 18 6 0.09 0.21 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.03 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.11 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.01 21 6 0.02 -0.00 0.01 -0.00 -0.03 0.01 0.00 0.04 -0.01 22 6 -0.05 -0.16 -0.04 0.06 0.10 0.04 -0.05 -0.05 -0.01 23 6 -0.07 -0.19 -0.05 0.07 0.13 0.05 -0.06 -0.09 -0.00 24 6 -0.06 -0.15 -0.05 0.05 0.09 0.04 -0.03 -0.06 0.01 25 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.01 26 6 0.03 0.04 -0.03 -0.03 0.01 -0.04 -0.13 -0.05 0.03 27 6 0.04 0.05 -0.03 -0.03 0.00 -0.04 -0.14 -0.09 0.07 28 6 0.02 0.01 -0.05 -0.01 0.00 -0.05 -0.06 -0.05 0.10 29 6 -0.07 -0.12 -0.11 -0.09 -0.13 -0.12 -0.05 -0.07 0.06 30 6 -0.05 -0.09 -0.10 -0.06 -0.09 -0.11 -0.06 -0.04 0.03 31 6 0.04 0.04 -0.04 0.01 0.06 -0.05 -0.08 0.01 0.05 32 1 -0.07 -0.09 -0.06 -0.01 0.02 0.05 0.03 0.15 0.17 33 1 -0.10 -0.10 0.06 0.01 -0.01 -0.05 0.10 0.02 -0.17 34 1 0.06 0.02 -0.04 -0.02 -0.04 -0.07 -0.08 -0.03 0.02 35 1 0.01 0.03 -0.02 -0.03 -0.06 -0.06 -0.07 -0.13 -0.05 36 1 0.04 0.03 0.02 -0.06 -0.15 0.00 0.12 0.24 0.06 37 1 0.04 0.04 0.03 -0.02 -0.06 0.00 0.01 0.06 -0.02 38 1 -0.06 -0.21 -0.04 0.08 0.15 0.05 -0.09 -0.08 -0.02 39 1 -0.08 -0.19 -0.07 0.07 0.13 0.05 -0.03 -0.08 0.02 40 1 0.02 0.06 0.01 -0.02 -0.07 0.00 0.06 0.05 0.02 41 1 0.07 0.09 -0.02 -0.01 0.04 -0.03 -0.16 -0.10 0.09 42 1 -0.12 -0.20 -0.14 -0.12 -0.20 -0.14 -0.02 -0.07 0.07 43 1 -0.08 -0.14 -0.12 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.13 0.11 0.00 -0.01 0.01 0.05 0.09 -0.06 45 1 0.01 -0.16 0.02 0.03 -0.03 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.12 -0.01 -0.15 0.37 0.19 0.07 -0.22 47 1 -0.11 0.05 0.07 0.01 -0.06 0.07 0.18 -0.18 -0.14 48 1 -0.01 -0.09 0.05 0.26 -0.26 0.11 -0.00 0.04 -0.12 16 17 18 A A A Frequencies -- 191.9374 207.1115 219.3104 Red. masses -- 4.7365 3.9484 1.5791 Frc consts -- 0.1028 0.0998 0.0447 IR Inten -- 2.3487 7.0023 0.0666 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.16 -0.05 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.01 0.13 -0.12 0.00 -0.02 0.00 -0.02 0.00 -0.05 4 8 0.02 0.05 0.14 0.02 0.00 -0.05 -0.02 -0.01 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.01 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.06 0.08 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.01 0.01 0.02 -0.04 0.01 -0.01 -0.01 -0.02 15 6 -0.06 0.04 -0.06 0.06 0.05 -0.11 0.01 0.03 -0.06 16 6 -0.00 -0.03 0.01 -0.00 -0.08 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.05 0.04 18 6 -0.03 0.01 0.04 -0.08 0.01 0.10 -0.01 0.01 0.02 19 6 0.03 -0.01 -0.02 0.09 -0.03 -0.04 0.02 -0.03 0.01 20 6 -0.02 0.00 0.03 -0.07 0.00 0.11 0.00 0.02 0.02 21 6 0.01 -0.01 0.03 0.03 -0.05 0.13 0.02 -0.00 0.03 22 6 0.04 -0.02 0.00 0.13 -0.06 0.03 0.02 -0.02 0.02 23 6 0.04 -0.01 -0.03 0.11 -0.02 -0.06 0.02 -0.03 0.01 24 6 0.00 0.01 -0.04 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.03 0.01 -0.00 -0.09 0.03 0.02 0.00 0.01 0.02 26 6 0.07 -0.10 -0.02 -0.02 0.04 -0.01 0.03 0.02 0.00 27 6 0.05 -0.11 -0.07 -0.02 0.04 -0.01 0.04 0.04 0.00 28 6 0.01 -0.02 -0.05 -0.00 0.02 -0.02 0.01 0.02 -0.01 29 6 -0.03 -0.02 0.01 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.00 -0.04 0.05 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.08 -0.07 0.04 -0.01 0.04 -0.04 0.02 0.01 -0.00 32 1 -0.02 -0.16 0.06 0.01 0.08 -0.03 0.01 -0.01 0.01 33 1 0.06 0.19 -0.05 -0.03 -0.09 0.03 0.02 0.04 -0.02 34 1 -0.02 0.08 0.14 0.06 0.02 -0.04 -0.05 -0.03 0.01 35 1 0.00 0.01 0.05 0.01 -0.04 0.04 -0.01 -0.00 -0.02 36 1 -0.03 0.05 0.02 -0.10 0.16 0.05 0.02 0.09 0.05 37 1 0.02 -0.03 0.06 0.04 -0.11 0.21 0.03 -0.01 0.05 38 1 0.07 -0.04 0.01 0.21 -0.10 0.05 0.02 -0.03 0.02 39 1 -0.01 0.02 -0.07 -0.03 0.05 -0.18 -0.00 -0.01 -0.01 40 1 -0.06 0.02 -0.01 -0.18 0.06 0.00 0.00 0.02 0.02 41 1 0.06 -0.11 -0.10 -0.02 0.05 -0.01 0.05 0.04 0.00 42 1 -0.05 0.02 0.02 0.02 -0.00 -0.05 -0.02 -0.02 -0.02 43 1 -0.01 -0.03 0.11 0.01 0.01 -0.07 -0.01 -0.02 -0.00 44 1 -0.11 0.05 -0.15 0.05 -0.02 0.04 -0.01 0.02 -0.03 45 1 -0.15 0.14 -0.06 0.05 -0.06 0.02 -0.02 0.04 -0.00 46 1 0.13 0.19 -0.38 0.27 0.23 -0.40 -0.28 -0.25 0.28 47 1 0.10 -0.14 0.18 0.24 -0.18 0.05 -0.23 0.31 -0.48 48 1 -0.45 0.12 -0.05 -0.27 0.18 -0.08 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.2451 258.0068 278.6234 Red. masses -- 3.8049 5.0251 6.7689 Frc consts -- 0.1220 0.1971 0.3096 IR Inten -- 1.6717 0.2331 0.7257 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.04 0.15 -0.00 0.02 -0.04 -0.10 0.08 -0.06 2 9 0.03 -0.02 -0.04 0.01 0.01 0.04 0.01 -0.06 0.06 3 9 -0.02 0.02 -0.10 -0.08 -0.12 -0.02 0.02 0.02 0.03 4 8 -0.05 -0.01 0.03 -0.07 -0.10 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.17 -0.01 -0.02 0.00 6 7 0.06 0.03 0.02 -0.07 -0.05 -0.08 -0.01 -0.01 0.01 7 7 -0.01 0.00 -0.02 0.02 0.03 0.05 -0.02 -0.01 0.01 8 7 -0.10 -0.03 -0.06 0.01 0.03 0.00 -0.02 0.26 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.16 0.08 10 6 0.02 0.04 -0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.01 11 6 0.01 -0.03 0.02 0.01 0.01 -0.11 -0.02 -0.02 0.00 12 6 0.03 -0.00 0.03 -0.03 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.04 0.02 -0.03 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.04 -0.05 0.08 -0.07 15 6 0.13 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.13 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.04 17 6 0.05 -0.01 0.08 -0.02 0.00 -0.03 -0.05 0.04 -0.08 18 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.06 -0.02 0.02 0.03 -0.00 0.02 0.14 0.01 0.16 20 6 0.06 0.03 -0.05 -0.01 -0.01 0.00 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.06 0.01 -0.03 0.01 0.02 -0.13 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.01 0.03 23 6 -0.07 -0.03 0.02 0.03 0.00 0.02 0.13 0.04 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.10 25 6 0.07 0.02 -0.00 -0.00 -0.02 0.01 0.02 -0.14 0.03 26 6 0.04 0.02 -0.01 0.08 0.12 0.05 -0.01 -0.03 -0.02 27 6 0.06 0.05 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.03 -0.04 0.07 0.10 0.06 -0.02 -0.04 0.00 29 6 0.01 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.04 -0.01 -0.03 0.00 32 1 0.02 0.07 -0.03 -0.04 -0.01 0.17 -0.02 -0.00 0.01 33 1 -0.01 -0.06 0.03 0.05 0.02 -0.17 -0.02 -0.03 -0.00 34 1 -0.11 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.03 -0.00 35 1 -0.07 -0.04 -0.08 -0.04 -0.05 -0.04 -0.05 0.04 -0.15 36 1 0.12 0.00 0.13 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.09 -0.09 0.01 -0.04 0.02 -0.00 -0.19 -0.04 38 1 -0.12 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.09 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.12 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.22 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.08 -0.13 -0.03 42 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.06 0.04 0.05 0.05 43 1 0.00 -0.02 -0.03 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.03 0.05 -0.04 -0.04 -0.05 0.00 -0.02 0.05 45 1 0.03 -0.03 0.02 0.03 0.06 -0.03 0.04 -0.05 -0.02 46 1 0.42 0.32 -0.24 0.09 0.05 -0.07 0.26 0.23 -0.05 47 1 0.38 -0.34 0.17 0.07 -0.21 0.28 0.25 -0.05 -0.22 48 1 -0.22 0.03 -0.03 -0.30 -0.17 0.02 0.24 0.16 -0.08 22 23 24 A A A Frequencies -- 283.2839 290.9785 300.9014 Red. masses -- 6.9928 4.5150 7.1427 Frc consts -- 0.3306 0.2252 0.3810 IR Inten -- 0.4234 1.0365 6.3777 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.06 -0.10 -0.04 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.03 0.07 -0.09 3 9 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.05 -0.07 4 8 0.05 0.02 -0.02 -0.05 0.01 0.06 0.12 0.25 0.29 5 7 -0.01 -0.05 -0.06 0.03 0.09 0.12 0.12 -0.25 -0.11 6 7 -0.02 -0.04 -0.03 0.06 0.09 0.06 0.13 -0.11 -0.08 7 7 -0.02 -0.00 0.03 0.04 0.02 -0.06 -0.14 -0.02 0.07 8 7 0.09 0.11 0.08 -0.03 -0.05 -0.06 -0.02 0.04 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.07 0.01 0.04 -0.03 0.02 10 6 -0.02 -0.01 0.03 0.06 0.03 -0.06 -0.03 0.06 0.04 11 6 -0.01 -0.03 -0.03 0.04 0.06 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.02 -0.02 13 6 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.01 0.06 14 6 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.01 0.00 -0.01 15 6 0.04 0.06 -0.09 -0.15 -0.16 0.13 -0.11 -0.01 0.01 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.15 0.16 0.06 0.22 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.04 0.06 0.04 0.06 0.03 -0.02 0.05 20 6 -0.04 -0.11 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.17 -0.06 -0.01 -0.08 -0.03 0.02 -0.01 -0.03 22 6 -0.06 0.04 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.01 23 6 0.01 0.25 -0.02 0.06 0.06 0.05 0.02 -0.01 0.04 24 6 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.02 0.03 25 6 -0.10 -0.17 -0.09 -0.01 -0.08 -0.00 0.03 -0.02 0.01 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 27 6 0.02 0.03 0.01 0.01 -0.00 -0.00 0.02 0.01 0.02 28 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 31 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 32 1 -0.03 0.01 0.07 0.07 0.01 -0.14 -0.06 0.24 0.10 33 1 -0.01 -0.05 -0.05 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.12 0.08 0.02 -0.11 -0.03 0.03 0.02 0.21 0.25 35 1 0.03 -0.01 0.06 -0.06 -0.05 -0.03 0.05 0.06 -0.03 36 1 0.18 0.16 0.18 0.09 0.36 0.05 -0.03 0.01 -0.05 37 1 -0.20 -0.27 -0.12 -0.04 -0.14 -0.04 0.02 -0.01 -0.04 38 1 -0.04 0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.01 39 1 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.02 -0.02 0.04 40 1 -0.18 -0.25 -0.12 0.00 -0.13 -0.01 0.07 -0.04 0.01 41 1 0.03 0.04 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 43 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 44 1 -0.01 -0.03 -0.03 0.02 0.08 0.03 0.06 0.17 -0.14 45 1 0.00 0.01 -0.01 -0.04 0.02 0.03 -0.19 0.04 0.02 46 1 -0.01 -0.00 -0.08 -0.13 -0.14 0.13 -0.18 -0.11 0.05 47 1 -0.00 0.09 -0.26 -0.13 -0.12 0.39 -0.17 0.10 0.02 48 1 0.17 0.20 -0.04 -0.31 -0.36 0.06 -0.06 -0.05 0.01 25 26 27 A A A Frequencies -- 320.2789 342.3629 385.1522 Red. masses -- 7.2984 8.0818 4.5243 Frc consts -- 0.4411 0.5581 0.3954 IR Inten -- 5.7961 4.4959 6.2220 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.00 0.07 0.09 -0.02 -0.01 -0.02 -0.06 -0.08 2 9 0.04 -0.09 0.14 0.17 -0.21 0.24 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.04 0.02 0.02 -0.01 4 8 0.30 0.25 -0.23 -0.23 0.20 -0.06 -0.01 -0.01 -0.04 5 7 -0.03 0.02 -0.02 0.09 -0.10 0.03 -0.04 -0.04 -0.10 6 7 -0.04 -0.01 -0.02 0.13 -0.01 0.01 -0.08 -0.08 -0.06 7 7 0.02 -0.00 0.01 -0.07 -0.01 0.00 -0.02 -0.02 0.05 8 7 -0.11 -0.02 -0.05 0.05 -0.03 0.00 -0.04 -0.16 -0.04 9 7 0.05 -0.03 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.05 11 6 0.00 0.03 -0.01 -0.01 -0.12 0.04 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.03 -0.07 0.07 0.00 0.06 -0.02 0.08 13 6 0.08 0.01 -0.07 -0.22 0.15 -0.09 0.02 0.07 0.05 14 6 0.06 -0.03 -0.04 -0.14 0.02 -0.02 0.01 0.19 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.01 0.02 0.08 0.19 0.21 16 6 -0.10 -0.00 -0.03 0.05 -0.02 0.00 0.02 0.02 0.03 17 6 -0.01 0.06 0.04 0.02 -0.03 -0.01 0.04 0.17 0.03 18 6 -0.04 0.01 -0.02 0.02 -0.02 0.01 -0.02 -0.04 -0.01 19 6 0.02 -0.03 0.06 0.00 0.01 -0.05 -0.02 -0.03 0.01 20 6 0.01 0.00 -0.04 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.04 -0.03 -0.00 0.07 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.03 -0.01 0.01 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.03 -0.04 -0.02 0.05 -0.11 0.01 0.04 0.01 27 6 -0.01 0.05 -0.03 0.02 0.04 -0.03 -0.03 -0.04 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 0.02 -0.02 0.01 0.01 -0.06 0.00 -0.01 -0.02 30 6 -0.03 0.02 -0.00 -0.03 0.06 -0.09 0.02 0.01 -0.02 31 6 -0.02 0.01 0.00 0.01 0.03 -0.09 0.02 0.02 -0.01 32 1 -0.01 -0.06 0.02 0.01 0.16 -0.03 -0.06 -0.03 0.13 33 1 0.02 0.07 -0.02 -0.06 -0.22 0.06 -0.01 -0.04 -0.12 34 1 0.50 0.20 -0.23 -0.14 0.26 -0.02 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.10 0.08 0.02 -0.04 -0.01 0.06 0.32 0.06 37 1 0.02 -0.01 -0.04 -0.02 -0.01 0.10 0.00 -0.00 -0.03 38 1 -0.03 0.03 -0.01 0.06 -0.04 0.04 0.00 0.05 -0.00 39 1 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.08 -0.02 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.06 -0.01 -0.04 -0.05 -0.03 42 1 -0.04 0.04 -0.01 0.02 -0.01 -0.07 0.02 0.01 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.02 0.01 -0.02 44 1 -0.01 -0.11 0.07 0.04 0.27 0.14 0.01 -0.09 0.25 45 1 0.12 -0.09 -0.06 -0.08 -0.08 -0.05 0.27 -0.05 0.04 46 1 -0.15 -0.12 -0.11 -0.00 0.03 0.18 0.13 0.28 0.30 47 1 -0.14 0.04 0.09 0.01 -0.03 -0.08 0.13 0.12 0.24 48 1 -0.21 -0.06 -0.04 0.15 -0.06 0.01 0.10 0.10 0.19 28 29 30 A A A Frequencies -- 393.3795 406.8687 410.7032 Red. masses -- 6.4142 2.9986 7.2245 Frc consts -- 0.5848 0.2925 0.7180 IR Inten -- 0.4580 0.0038 11.1596 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 9 -0.10 -0.13 -0.04 -0.00 0.00 0.00 0.10 -0.06 -0.00 3 9 0.09 0.11 0.06 -0.00 0.00 -0.01 0.04 -0.14 0.25 4 8 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.14 0.27 5 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 7 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 9 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.03 13 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.03 14 6 0.00 -0.03 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.02 18 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.03 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 20 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.00 0.01 -0.09 -0.18 -0.04 0.01 -0.01 -0.03 22 6 -0.00 -0.01 0.00 0.09 0.19 0.04 -0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.09 -0.18 -0.04 0.01 -0.02 0.00 25 6 -0.01 -0.00 0.00 0.09 0.19 0.04 0.04 0.01 -0.01 26 6 0.07 0.10 0.04 -0.00 -0.00 0.00 0.04 -0.01 -0.02 27 6 -0.03 -0.03 -0.02 0.01 -0.00 0.01 -0.09 0.13 -0.18 28 6 -0.13 -0.18 -0.09 0.00 -0.01 0.01 -0.13 0.17 -0.17 29 6 -0.18 -0.25 -0.12 0.00 -0.01 0.01 -0.10 0.19 -0.24 30 6 0.17 0.26 0.11 0.00 -0.00 0.01 -0.07 0.06 -0.08 31 6 0.17 0.26 0.11 -0.00 0.00 0.00 0.04 -0.01 -0.07 32 1 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.01 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.01 0.01 34 1 -0.03 -0.04 -0.01 0.01 0.01 -0.01 -0.28 -0.22 0.18 35 1 0.00 -0.04 -0.04 -0.00 -0.01 -0.00 0.09 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.19 -0.41 -0.09 -0.01 -0.02 -0.06 38 1 0.00 -0.01 0.00 0.19 0.40 0.09 -0.00 0.05 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.05 0.02 40 1 -0.02 -0.00 0.00 0.19 0.39 0.09 0.06 0.01 -0.01 41 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.12 -0.34 42 1 -0.31 -0.42 -0.19 0.00 -0.01 0.01 -0.19 0.26 -0.23 43 1 0.23 0.34 0.14 0.01 0.00 0.00 -0.16 0.04 0.07 44 1 -0.01 0.02 -0.09 -0.00 0.01 -0.02 0.00 -0.05 -0.12 45 1 -0.08 0.05 0.01 -0.02 0.01 -0.00 -0.05 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.02 -0.05 47 1 -0.03 -0.03 0.02 -0.00 -0.00 -0.01 -0.01 0.04 0.01 48 1 -0.06 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 423.8697 444.0012 464.4421 Red. masses -- 2.2328 5.2145 11.2019 Frc consts -- 0.2363 0.6057 1.4237 IR Inten -- 6.3877 3.7003 2.6320 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.00 2 9 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.30 0.10 0.25 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.35 -0.15 -0.21 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 0.00 -0.00 6 7 -0.05 -0.00 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 7 7 0.04 0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 8 7 0.01 0.03 -0.01 -0.01 0.02 0.23 -0.00 0.03 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.03 -0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.00 11 6 0.01 0.04 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.00 12 6 0.09 -0.07 0.18 0.00 -0.00 0.04 0.02 -0.02 -0.00 13 6 -0.04 0.02 0.04 -0.07 -0.00 0.01 0.03 0.00 -0.03 14 6 -0.03 -0.05 -0.03 0.01 -0.11 0.09 0.02 -0.00 -0.03 15 6 -0.03 -0.06 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.02 16 6 -0.01 -0.02 -0.02 0.05 -0.08 0.10 0.01 0.03 0.01 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.00 0.04 0.03 18 6 0.02 0.02 -0.01 -0.12 -0.01 0.16 -0.02 -0.02 0.02 19 6 0.02 0.02 -0.00 -0.13 -0.04 0.06 -0.05 -0.07 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.03 -0.09 -0.02 21 6 -0.01 -0.01 0.01 0.08 0.01 -0.14 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.01 -0.01 0.07 -0.05 0.02 0.05 0.01 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.01 24 6 -0.01 -0.01 -0.01 0.11 0.00 0.03 0.03 0.04 0.01 25 6 -0.01 0.00 0.01 0.16 -0.05 -0.09 0.01 -0.01 -0.01 26 6 -0.00 0.04 0.02 -0.05 -0.03 -0.02 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.07 -0.19 28 6 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.24 -0.03 -0.24 29 6 0.02 0.02 -0.03 0.00 -0.04 -0.02 0.07 -0.01 0.01 30 6 0.00 -0.00 -0.05 0.04 0.05 -0.02 -0.02 -0.09 0.08 31 6 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.21 0.13 0.17 32 1 0.00 -0.06 0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 1 0.05 0.10 -0.08 0.01 0.03 0.01 0.00 0.01 -0.00 34 1 -0.06 0.00 0.03 0.14 0.23 0.10 -0.24 -0.11 0.05 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.01 -0.01 -0.03 36 1 -0.00 -0.09 -0.03 -0.30 0.10 0.01 -0.01 0.05 0.02 37 1 -0.02 -0.03 0.02 0.08 0.11 -0.25 0.03 0.05 -0.00 38 1 0.00 -0.03 0.00 -0.05 0.17 -0.05 0.05 0.12 0.03 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.07 0.11 0.04 40 1 -0.03 -0.00 0.00 0.26 -0.03 -0.07 0.04 0.04 0.01 41 1 -0.05 -0.04 -0.01 0.05 0.10 0.08 -0.21 -0.01 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.03 -0.20 0.15 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.02 0.03 -0.15 -0.15 44 1 0.01 -0.17 0.63 -0.00 0.00 0.15 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.10 -0.07 -0.03 46 1 -0.05 -0.08 -0.04 -0.03 -0.09 -0.15 -0.02 -0.04 -0.03 47 1 -0.04 -0.04 -0.04 -0.04 0.00 -0.17 -0.02 0.01 -0.00 48 1 -0.03 -0.07 -0.04 0.03 0.16 0.00 -0.02 -0.02 -0.02 34 35 36 A A A Frequencies -- 469.0497 477.6572 534.5878 Red. masses -- 5.2895 3.3385 2.5148 Frc consts -- 0.6856 0.4488 0.4234 IR Inten -- 2.2626 4.2372 62.5167 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.03 -0.00 0.01 -0.00 0.05 -0.01 0.02 2 9 -0.03 0.02 0.04 -0.01 -0.05 -0.01 -0.01 0.02 -0.05 3 9 0.05 -0.02 -0.04 -0.02 0.00 0.00 0.04 -0.03 0.01 4 8 0.00 -0.00 -0.01 -0.01 -0.02 -0.05 -0.04 -0.01 -0.07 5 7 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.00 9 7 -0.04 -0.10 -0.04 -0.01 -0.01 -0.02 0.07 -0.04 0.06 10 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 12 6 -0.00 0.01 -0.01 -0.04 0.04 0.00 -0.02 0.03 0.06 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.06 14 6 0.00 0.01 0.07 0.03 -0.02 -0.01 -0.07 -0.01 0.02 15 6 0.01 0.05 0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.08 0.02 0.01 -0.02 0.01 -0.01 -0.07 -0.01 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.02 -0.01 0.01 18 6 -0.01 0.05 0.06 -0.02 0.00 0.05 -0.02 0.03 -0.03 19 6 0.09 0.26 0.08 -0.01 0.04 0.02 0.05 -0.05 0.05 20 6 0.16 0.27 0.04 0.04 0.02 -0.00 -0.06 0.03 -0.05 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.03 0.02 -0.06 22 6 -0.08 -0.16 -0.05 -0.01 -0.02 -0.01 -0.01 0.03 -0.06 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.02 -0.01 0.02 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.05 0.03 -0.01 25 6 0.06 0.01 -0.02 0.03 -0.01 -0.02 -0.06 0.03 -0.02 26 6 -0.04 -0.03 -0.02 0.11 0.17 0.07 0.04 -0.03 0.06 27 6 0.01 0.05 -0.01 -0.08 -0.13 -0.04 -0.01 0.01 -0.06 28 6 0.03 -0.02 -0.05 0.04 0.07 0.05 -0.01 0.03 -0.07 29 6 -0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.03 30 6 0.03 0.02 0.02 -0.09 -0.13 -0.07 0.02 -0.06 0.09 31 6 -0.06 -0.02 0.01 0.14 0.18 0.06 0.05 -0.05 0.08 32 1 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.03 34 1 0.03 0.01 0.00 -0.03 -0.11 -0.11 0.44 0.62 0.35 35 1 -0.00 0.01 0.11 0.00 -0.05 -0.00 -0.08 -0.02 0.05 36 1 -0.13 -0.08 -0.05 -0.07 0.00 0.01 -0.01 -0.04 0.00 37 1 -0.07 -0.16 -0.10 0.00 -0.01 -0.05 -0.02 0.01 -0.04 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.07 0.06 -0.07 39 1 -0.17 -0.45 -0.06 0.00 -0.07 0.01 -0.07 0.06 -0.07 40 1 -0.02 -0.18 -0.06 0.03 -0.03 -0.02 -0.04 0.01 -0.02 41 1 0.04 0.12 0.03 -0.28 -0.43 -0.17 0.04 0.01 -0.15 42 1 -0.04 0.01 -0.01 0.01 -0.03 -0.00 -0.15 0.12 -0.02 43 1 0.09 0.09 0.03 -0.32 -0.46 -0.21 -0.05 -0.08 0.18 44 1 0.00 0.01 -0.03 -0.01 0.08 -0.14 -0.01 0.04 0.03 45 1 -0.02 0.01 -0.00 -0.17 0.12 0.05 -0.04 0.08 0.08 46 1 0.02 0.06 0.04 -0.03 -0.07 -0.05 0.02 0.06 0.07 47 1 0.02 0.03 0.02 -0.03 -0.00 0.03 0.02 -0.05 -0.03 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 0.00 0.02 37 38 39 A A A Frequencies -- 542.6550 559.1480 570.3778 Red. masses -- 5.9939 1.8247 3.3705 Frc consts -- 1.0399 0.3361 0.6461 IR Inten -- 22.2860 68.7875 88.9311 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.07 0.06 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 2 9 0.00 -0.03 0.06 -0.02 -0.01 0.01 0.01 0.01 0.03 3 9 -0.04 0.03 -0.01 -0.03 -0.00 0.01 0.01 0.03 0.01 4 8 0.04 -0.02 0.08 -0.01 -0.02 0.06 -0.03 -0.07 -0.00 5 7 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 6 7 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.00 -0.03 -0.03 7 7 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 8 7 -0.03 -0.02 0.04 -0.01 -0.02 -0.01 -0.02 0.01 0.01 9 7 0.15 -0.11 0.13 -0.02 0.00 -0.01 -0.04 -0.06 -0.02 10 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 11 6 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.02 -0.03 12 6 0.03 -0.04 -0.07 0.06 -0.08 -0.09 -0.00 0.04 0.04 13 6 0.04 -0.01 -0.06 0.01 -0.03 -0.08 0.05 0.05 0.01 14 6 0.07 0.00 -0.01 -0.02 0.03 -0.02 0.07 0.02 -0.08 15 6 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.04 16 6 0.04 0.04 0.02 0.01 0.02 -0.01 0.03 0.05 -0.03 17 6 -0.07 0.01 0.09 0.01 0.01 0.00 0.00 0.04 0.04 18 6 -0.10 0.03 -0.01 -0.00 -0.02 -0.01 -0.03 -0.05 -0.00 19 6 0.11 -0.06 0.17 0.00 0.03 -0.01 0.09 0.19 0.02 20 6 -0.11 0.09 -0.12 0.01 -0.01 0.01 -0.03 -0.08 -0.01 21 6 -0.05 0.07 -0.16 0.01 0.00 0.02 0.03 0.04 0.02 22 6 -0.04 0.04 -0.17 -0.00 -0.01 0.02 -0.02 -0.04 0.01 23 6 0.04 -0.04 0.04 -0.01 -0.01 -0.00 -0.07 -0.13 -0.03 24 6 -0.13 0.05 -0.04 0.01 -0.01 0.00 -0.02 -0.04 -0.00 25 6 -0.12 0.09 -0.06 0.02 0.00 0.01 0.04 0.05 0.01 26 6 -0.05 0.04 -0.07 -0.02 -0.02 -0.06 0.06 0.12 0.03 27 6 -0.00 -0.02 0.06 0.01 -0.03 0.01 0.01 0.01 0.02 28 6 0.02 -0.02 0.08 0.05 0.06 0.06 -0.09 -0.15 -0.05 29 6 0.04 -0.05 0.02 -0.01 -0.03 0.02 0.04 0.04 0.02 30 6 -0.02 0.07 -0.11 -0.03 0.03 -0.03 -0.02 -0.00 -0.04 31 6 -0.05 0.08 -0.08 0.02 0.09 -0.00 -0.07 -0.05 -0.05 32 1 -0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.02 0.03 33 1 -0.01 0.02 0.03 -0.01 0.05 0.06 -0.00 -0.06 -0.06 34 1 -0.29 -0.36 -0.15 0.25 0.67 0.48 0.17 0.40 0.28 35 1 0.08 0.01 -0.01 -0.01 0.04 -0.01 0.06 -0.00 -0.09 36 1 -0.08 0.04 0.08 0.01 0.04 0.01 -0.00 0.06 0.04 37 1 -0.03 0.06 -0.10 0.01 0.01 0.01 0.13 0.25 0.05 38 1 -0.18 0.11 -0.19 0.01 -0.02 0.02 0.07 0.14 0.05 39 1 -0.17 0.10 -0.17 0.01 -0.02 0.02 0.07 0.13 0.05 40 1 -0.06 0.06 -0.05 0.01 0.01 0.01 0.13 0.25 0.06 41 1 -0.07 -0.03 0.15 -0.06 -0.11 0.01 0.08 0.13 0.09 42 1 0.15 -0.16 -0.00 -0.05 -0.19 -0.04 0.24 0.26 0.12 43 1 0.03 0.06 -0.24 -0.07 -0.07 -0.12 0.09 0.14 -0.02 44 1 0.01 -0.06 -0.05 0.02 -0.14 0.03 0.00 0.04 -0.06 45 1 0.03 -0.08 -0.09 0.13 -0.17 -0.13 -0.08 0.12 0.07 46 1 -0.02 -0.06 -0.07 0.03 0.07 0.07 -0.05 -0.10 -0.04 47 1 -0.02 0.05 0.02 0.02 -0.01 -0.01 -0.05 0.04 0.07 48 1 -0.03 0.02 -0.00 0.04 -0.00 0.00 -0.08 -0.13 -0.07 40 41 42 A A A Frequencies -- 571.6700 575.6084 582.8270 Red. masses -- 3.1857 7.0583 4.8722 Frc consts -- 0.6134 1.3779 0.9751 IR Inten -- 12.7013 0.1956 6.6765 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.02 0.02 -0.02 0.01 0.09 -0.06 0.00 2 9 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.05 -0.08 3 9 0.01 -0.03 0.01 0.00 -0.01 0.03 0.01 -0.01 0.06 4 8 -0.00 0.10 -0.01 -0.03 0.03 0.00 -0.06 0.07 -0.00 5 7 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 8 7 -0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.12 -0.03 0.05 9 7 -0.03 -0.07 -0.01 0.08 -0.00 -0.13 -0.02 0.05 0.01 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 6 -0.00 -0.03 -0.02 0.02 -0.02 -0.02 0.03 -0.03 -0.05 13 6 -0.06 -0.02 -0.04 0.00 0.03 -0.05 0.00 0.07 -0.12 14 6 -0.06 -0.01 0.01 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.00 0.05 0.03 0.01 0.06 -0.02 0.02 0.15 -0.02 17 6 0.00 0.04 0.02 -0.01 0.00 0.02 -0.09 0.01 0.11 18 6 -0.02 -0.03 -0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.10 0.19 0.03 -0.37 0.07 0.39 0.00 -0.10 -0.11 20 6 -0.04 -0.09 -0.02 -0.07 0.02 0.11 0.08 0.06 -0.01 21 6 0.02 0.05 0.01 -0.08 0.02 0.08 0.06 -0.03 -0.02 22 6 -0.02 -0.03 -0.00 0.13 -0.02 -0.19 -0.02 -0.01 0.08 23 6 -0.07 -0.14 -0.03 0.11 -0.01 -0.13 0.01 0.10 0.06 24 6 -0.02 -0.03 -0.00 0.20 -0.06 -0.14 -0.03 0.00 0.04 25 6 0.02 0.05 0.01 -0.04 -0.01 0.11 0.04 -0.02 -0.05 26 6 -0.01 -0.11 -0.02 0.06 0.00 -0.01 0.13 0.02 -0.03 27 6 0.02 -0.01 -0.04 0.04 -0.02 -0.02 0.10 -0.03 -0.03 28 6 0.05 0.11 0.01 -0.03 -0.03 -0.02 -0.06 -0.07 -0.04 29 6 -0.06 -0.01 0.01 -0.03 0.02 0.04 -0.06 0.04 0.10 30 6 0.01 -0.02 0.10 -0.02 -0.01 0.05 -0.06 -0.03 0.11 31 6 0.07 -0.01 0.08 0.00 -0.04 0.02 0.01 -0.08 0.05 32 1 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.01 34 1 -0.22 -0.40 -0.31 -0.06 0.04 0.00 -0.18 -0.01 -0.07 35 1 -0.06 -0.01 0.01 -0.02 0.04 -0.09 -0.03 0.05 -0.17 36 1 -0.01 0.03 0.01 0.01 0.06 0.03 -0.16 0.20 0.10 37 1 0.13 0.28 0.05 -0.04 -0.08 0.25 -0.04 -0.19 -0.13 38 1 0.08 0.18 0.04 0.29 -0.14 -0.17 -0.15 -0.18 0.03 39 1 0.07 0.17 0.04 0.15 -0.03 -0.30 -0.09 -0.19 0.08 40 1 0.14 0.27 0.06 -0.22 0.06 0.07 0.01 -0.22 -0.08 41 1 -0.00 -0.09 -0.12 0.07 0.01 -0.03 0.16 0.02 -0.05 42 1 -0.25 -0.12 -0.05 -0.03 0.09 0.07 -0.05 0.22 0.16 43 1 -0.09 -0.11 0.14 -0.02 0.02 0.10 -0.05 0.04 0.22 44 1 -0.00 -0.02 0.13 0.01 -0.03 0.07 0.02 -0.04 0.15 45 1 0.13 -0.14 -0.08 0.09 -0.09 -0.06 0.18 -0.19 -0.14 46 1 0.03 0.05 0.00 0.00 0.01 0.04 -0.01 -0.01 0.04 47 1 0.03 -0.05 -0.09 0.00 -0.01 0.03 -0.00 -0.01 0.04 48 1 0.06 0.06 0.01 -0.00 -0.10 -0.04 -0.01 -0.19 -0.09 43 44 45 A A A Frequencies -- 622.0811 638.5916 650.2723 Red. masses -- 4.3958 5.4151 4.8303 Frc consts -- 1.0023 1.3011 1.2034 IR Inten -- 0.2779 4.7528 13.1360 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.14 -0.05 -0.01 -0.06 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.00 0.02 -0.04 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.04 0.01 4 8 -0.07 -0.01 -0.01 0.08 -0.05 -0.04 -0.09 -0.02 -0.00 5 7 0.00 0.00 0.01 -0.01 0.03 0.05 -0.02 0.09 0.14 6 7 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.02 -0.08 -0.11 7 7 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.03 0.02 0.07 8 7 0.07 -0.06 -0.01 -0.16 0.08 -0.02 0.03 -0.06 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 -0.08 -0.12 12 6 -0.03 0.05 0.07 -0.04 0.07 0.12 0.02 0.09 0.05 13 6 -0.04 0.01 0.02 0.03 -0.02 0.11 0.05 0.11 -0.05 14 6 0.10 -0.09 0.03 -0.03 0.06 -0.10 0.17 0.04 -0.05 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.01 -0.00 16 6 0.18 0.28 0.13 -0.12 0.11 -0.08 0.06 -0.12 -0.06 17 6 0.06 0.06 -0.03 -0.05 0.01 0.08 -0.00 -0.02 -0.01 18 6 -0.03 -0.20 -0.08 -0.08 -0.05 -0.01 0.04 0.10 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 0.02 20 6 0.01 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.00 0.07 -0.02 0.05 0.00 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.00 0.02 0.01 23 6 0.04 0.06 0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 6 -0.00 0.04 0.02 0.03 0.00 0.00 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.05 0.04 -0.03 -0.09 27 6 -0.03 -0.00 -0.01 -0.13 -0.00 0.00 0.05 -0.11 -0.05 28 6 0.04 0.07 0.01 0.11 0.17 0.07 0.11 0.14 0.07 29 6 -0.01 -0.02 -0.03 0.02 -0.08 -0.12 -0.11 -0.07 0.06 30 6 0.04 0.00 0.02 0.13 0.03 -0.02 -0.04 0.12 0.06 31 6 0.01 -0.02 0.01 -0.05 -0.06 -0.03 -0.06 -0.07 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.02 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.09 -0.16 0.03 -0.22 -0.32 34 1 0.07 0.14 0.09 0.22 0.06 0.06 -0.15 0.07 0.03 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.02 -0.00 36 1 0.24 0.41 0.13 -0.11 0.20 0.07 -0.04 -0.27 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.07 0.04 0.03 0.05 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.11 0.02 39 1 -0.11 -0.19 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.03 -0.01 0.02 0.05 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.09 -0.04 -0.01 -0.19 -0.07 42 1 -0.10 -0.09 -0.06 -0.10 -0.31 -0.21 -0.24 -0.23 -0.01 43 1 0.01 -0.02 0.04 0.13 0.02 -0.05 -0.03 0.14 0.07 44 1 -0.02 0.07 0.10 -0.03 0.08 -0.09 0.01 0.07 0.14 45 1 0.01 0.07 0.07 -0.19 0.22 0.20 0.05 -0.04 -0.00 46 1 -0.06 -0.23 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.05 47 1 -0.08 0.04 -0.15 0.02 -0.03 0.05 -0.08 0.19 0.22 48 1 -0.06 0.14 -0.02 -0.02 -0.17 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4125 672.5015 694.2399 Red. masses -- 7.4224 4.2848 3.8357 Frc consts -- 1.9189 1.1418 1.0892 IR Inten -- 1.3929 25.1586 30.8460 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 5 7 -0.01 0.03 0.06 -0.07 0.12 0.25 0.02 -0.03 -0.07 6 7 0.01 -0.02 -0.04 0.05 -0.04 -0.14 -0.03 0.11 0.20 7 7 -0.00 0.02 0.03 0.02 0.11 0.11 -0.05 0.12 0.22 8 7 -0.05 0.03 0.04 0.02 0.02 -0.00 -0.02 -0.04 -0.01 9 7 -0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 0.03 0.02 -0.02 0.03 -0.15 -0.23 11 6 0.01 -0.03 -0.05 0.07 -0.09 -0.17 0.00 -0.07 -0.09 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.02 0.02 0.02 -0.02 13 6 0.01 0.01 -0.01 -0.02 -0.07 -0.04 -0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.12 -0.04 0.06 0.02 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 6 -0.05 -0.03 -0.01 -0.02 0.03 0.05 0.02 0.04 0.00 17 6 -0.05 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.01 -0.06 -0.03 0.02 0.06 0.02 19 6 0.19 -0.04 -0.24 -0.02 0.00 0.02 0.00 0.00 -0.00 20 6 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 21 6 -0.30 0.15 -0.04 0.03 0.00 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.10 -0.27 0.00 -0.02 0.02 0.00 0.01 -0.00 23 6 0.05 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.00 24 6 0.27 -0.15 0.08 -0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.08 -0.11 0.33 -0.01 0.03 -0.03 -0.01 -0.02 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 27 6 0.01 -0.02 -0.00 0.04 0.04 0.02 -0.02 0.01 -0.00 28 6 0.01 0.01 0.01 -0.06 -0.09 -0.03 -0.00 0.01 -0.00 29 6 -0.01 -0.01 0.01 0.03 0.05 0.03 0.02 -0.01 -0.02 30 6 -0.01 0.02 -0.00 -0.04 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.08 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.03 -0.08 0.11 -0.40 -0.67 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.57 0.02 -0.21 -0.28 34 1 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.10 -0.01 0.07 0.02 -0.01 -0.02 36 1 -0.14 0.01 -0.02 0.07 0.12 0.03 -0.03 -0.06 -0.02 37 1 -0.28 0.12 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 38 1 -0.05 0.06 -0.26 -0.02 -0.06 0.01 0.02 0.06 0.01 39 1 0.25 -0.15 0.03 -0.05 -0.03 -0.02 0.03 0.05 0.02 40 1 0.03 -0.09 0.32 -0.02 -0.00 -0.03 0.01 0.01 0.01 41 1 0.01 -0.03 -0.01 0.08 0.09 0.05 -0.03 0.00 -0.01 42 1 -0.02 -0.02 0.01 0.10 0.11 0.05 0.00 -0.00 -0.02 43 1 -0.01 0.03 -0.00 -0.06 -0.07 -0.06 0.03 -0.02 0.02 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.01 0.02 0.02 0.00 45 1 -0.03 -0.03 -0.00 -0.13 -0.21 -0.05 0.06 0.05 -0.02 46 1 0.01 0.03 0.03 0.07 0.13 0.04 -0.01 -0.04 -0.03 47 1 0.01 -0.01 0.02 0.06 -0.14 -0.17 -0.01 0.02 0.02 48 1 0.00 -0.03 -0.01 0.10 0.15 0.06 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 696.9022 712.6110 721.5517 Red. masses -- 6.1709 5.1767 5.0561 Frc consts -- 1.7658 1.5489 1.5510 IR Inten -- 15.0552 27.5275 12.6672 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 2 9 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.03 0.04 3 9 -0.04 0.03 0.01 -0.11 0.06 0.04 -0.06 0.03 0.03 4 8 -0.02 0.02 -0.00 -0.09 0.05 0.00 0.01 0.03 0.02 5 7 -0.02 0.03 0.06 0.00 0.04 0.05 -0.03 -0.01 0.03 6 7 0.02 -0.04 -0.07 -0.00 -0.04 -0.02 0.01 0.02 -0.02 7 7 0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.05 0.04 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.05 0.06 -0.02 -0.01 0.02 0.02 0.03 -0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.01 12 6 -0.01 -0.03 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.09 13 6 -0.02 -0.02 -0.02 0.02 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.02 -0.01 0.12 0.07 -0.08 -0.13 0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.08 0.26 0.08 0.04 -0.13 -0.09 0.06 -0.01 0.04 17 6 -0.05 -0.09 -0.02 0.01 0.07 0.03 0.01 0.00 -0.01 18 6 0.10 0.32 0.11 -0.04 -0.08 0.00 0.01 -0.01 0.03 19 6 0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 20 6 0.03 0.07 0.02 -0.02 -0.05 -0.01 0.01 -0.01 0.00 21 6 -0.06 -0.11 -0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 22 6 0.03 0.08 0.01 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.03 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 25 6 -0.04 -0.12 -0.01 0.03 0.05 0.01 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.09 -0.09 0.02 0.19 0.28 0.12 27 6 -0.05 0.07 0.01 -0.09 0.10 0.00 -0.07 -0.04 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 0.05 0.10 0.04 29 6 0.08 0.01 -0.07 0.14 0.01 -0.13 0.00 -0.10 -0.11 30 6 0.10 -0.11 0.01 0.22 -0.21 0.04 0.15 -0.01 0.04 31 6 0.04 0.03 0.06 0.07 0.02 0.12 -0.14 -0.22 -0.05 32 1 -0.02 0.12 0.18 -0.03 0.02 0.05 0.02 0.02 0.02 33 1 0.01 0.03 0.01 -0.02 -0.06 -0.04 0.06 0.03 -0.05 34 1 0.05 0.14 0.07 -0.19 0.01 -0.04 -0.06 -0.05 -0.04 35 1 0.03 -0.04 -0.07 0.09 0.04 -0.03 -0.15 0.01 0.10 36 1 -0.11 -0.25 -0.08 -0.10 -0.29 -0.09 0.02 -0.03 -0.00 37 1 0.01 0.04 -0.00 0.01 0.05 -0.00 -0.01 0.02 -0.03 38 1 0.15 0.34 0.06 -0.07 -0.12 -0.04 -0.02 0.01 -0.01 39 1 0.18 0.32 0.09 -0.07 -0.14 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.01 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.11 0.02 -0.02 0.20 0.01 -0.26 -0.34 -0.19 42 1 0.06 0.03 -0.06 0.08 0.01 -0.13 0.09 0.03 -0.05 43 1 0.06 -0.15 0.00 0.16 -0.29 0.04 0.31 0.21 0.13 44 1 -0.02 -0.04 0.03 0.05 -0.02 0.07 -0.06 -0.19 -0.11 45 1 0.00 -0.08 -0.04 0.16 -0.18 -0.19 -0.08 -0.19 -0.10 46 1 -0.01 -0.08 -0.13 -0.07 -0.08 0.05 0.07 0.16 0.13 47 1 -0.03 0.01 -0.08 -0.04 0.18 0.24 0.06 -0.15 -0.11 48 1 -0.02 0.08 -0.01 -0.08 -0.21 -0.07 0.10 0.01 0.02 52 53 54 A A A Frequencies -- 728.9054 761.8664 766.5467 Red. masses -- 1.6025 2.7892 4.5790 Frc consts -- 0.5016 0.9539 1.5852 IR Inten -- 31.2835 37.3578 19.3082 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.03 2 9 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.06 0.03 0.04 3 9 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 0.01 -0.00 0.00 0.05 -0.01 0.01 5 7 0.00 0.01 0.01 0.01 0.01 0.00 0.07 0.11 0.03 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.08 -0.08 0.03 8 7 0.03 0.04 0.02 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 9 7 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 10 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.07 0.04 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 -0.01 -0.02 12 6 0.02 0.01 -0.02 0.03 0.03 -0.01 0.28 0.22 -0.08 13 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.04 -0.09 -0.04 16 6 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.05 0.03 0.08 17 6 -0.04 -0.10 -0.04 -0.05 -0.12 -0.05 0.04 0.02 0.01 18 6 -0.01 -0.02 -0.00 0.05 0.15 0.05 0.02 -0.04 -0.01 19 6 0.01 0.02 0.00 -0.02 -0.05 -0.02 0.01 0.00 0.01 20 6 0.03 0.07 0.01 -0.09 -0.17 -0.04 0.02 0.02 0.02 21 6 -0.01 -0.03 -0.01 0.04 0.06 0.01 -0.03 -0.00 0.01 22 6 0.02 0.05 0.00 -0.04 -0.09 -0.03 -0.01 0.02 0.01 23 6 -0.04 -0.09 -0.02 0.08 0.16 0.04 -0.02 -0.02 -0.01 24 6 0.02 0.05 0.01 -0.04 -0.10 -0.01 0.01 0.02 -0.02 25 6 -0.02 -0.05 -0.01 0.03 0.05 0.02 -0.00 -0.00 -0.02 26 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.01 -0.02 27 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.07 -0.04 -0.02 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.02 -0.00 -0.05 30 6 0.02 -0.02 0.01 0.00 0.00 -0.00 0.03 0.00 -0.03 31 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 32 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.09 -0.01 0.06 33 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.15 -0.15 -0.03 34 1 -0.04 -0.02 -0.02 0.01 -0.00 0.00 -0.01 -0.05 -0.02 35 1 0.00 0.02 0.02 -0.03 0.00 0.01 -0.21 -0.08 0.09 36 1 0.27 0.84 0.28 0.21 0.62 0.21 -0.03 -0.18 -0.06 37 1 -0.07 -0.15 -0.03 0.18 0.36 0.08 -0.05 -0.04 -0.02 38 1 0.03 0.09 0.01 -0.02 -0.04 -0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 40 1 -0.05 -0.11 -0.02 0.20 0.38 0.10 -0.06 -0.05 -0.04 41 1 0.00 0.01 -0.00 0.02 -0.00 -0.01 0.09 -0.07 -0.10 42 1 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.08 -0.02 -0.04 43 1 0.02 -0.03 0.00 0.00 -0.00 -0.01 0.05 0.02 -0.06 44 1 0.02 0.00 0.00 0.03 0.03 -0.01 0.29 0.23 -0.08 45 1 0.03 -0.02 -0.03 0.03 0.04 -0.00 0.26 0.26 -0.06 46 1 -0.01 0.01 0.04 0.01 0.02 0.02 0.06 0.06 -0.03 47 1 0.00 0.02 0.05 0.01 -0.04 -0.03 0.05 -0.30 -0.29 48 1 -0.01 -0.06 -0.01 0.02 -0.01 -0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.5869 784.7357 789.7952 Red. masses -- 5.5968 5.5924 3.6982 Frc consts -- 1.9990 2.0291 1.3591 IR Inten -- 59.7922 4.5427 11.6817 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.05 0.00 0.04 2 9 -0.19 0.08 0.13 -0.05 0.02 0.03 0.05 -0.03 -0.03 3 9 -0.10 0.03 0.10 -0.03 0.01 0.03 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.05 0.02 -0.00 0.08 -0.03 0.02 5 7 -0.02 -0.07 -0.06 0.00 0.01 0.01 0.01 0.01 -0.00 6 7 0.02 0.04 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 7 7 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 8 7 0.05 -0.03 0.02 0.02 0.03 -0.06 0.16 -0.08 0.02 9 7 0.01 -0.01 0.01 -0.12 0.08 -0.11 -0.03 0.02 -0.03 10 6 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.04 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.17 0.02 0.18 0.01 -0.00 -0.03 0.03 0.03 0.03 13 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.05 -0.07 0.07 -0.09 0.12 -0.16 0.11 -0.13 15 6 -0.01 0.02 -0.01 0.02 0.00 0.05 -0.04 -0.02 -0.07 16 6 0.08 -0.00 -0.02 -0.02 -0.02 0.01 0.20 -0.01 -0.03 17 6 -0.02 0.01 0.01 -0.06 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.08 0.05 -0.12 -0.06 0.02 0.03 19 6 0.01 -0.00 0.00 -0.09 0.06 -0.08 -0.02 0.02 -0.03 20 6 0.01 -0.00 0.01 -0.11 0.09 -0.11 -0.03 0.04 -0.03 21 6 -0.02 0.00 -0.00 0.23 -0.07 -0.11 0.07 -0.02 -0.06 22 6 -0.01 0.01 -0.00 0.18 -0.05 -0.08 0.05 -0.00 -0.05 23 6 -0.01 -0.00 -0.00 0.06 -0.06 0.06 0.01 -0.03 0.02 24 6 0.01 0.00 -0.01 -0.07 -0.01 0.19 -0.02 0.00 0.06 25 6 0.01 0.00 -0.02 -0.08 -0.02 0.24 -0.02 -0.01 0.06 26 6 0.11 -0.15 -0.11 0.07 0.02 -0.01 -0.08 -0.02 0.02 27 6 0.25 -0.14 -0.06 0.07 -0.03 -0.02 -0.08 0.04 0.02 28 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.13 0.01 -0.01 -0.04 -0.01 0.01 0.04 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.02 0.02 0.01 31 6 0.01 0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.00 33 1 0.05 0.05 0.05 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.08 -0.03 -0.03 0.02 -0.00 0.07 -0.15 -0.04 35 1 -0.01 0.13 0.01 0.02 -0.17 0.05 -0.14 0.22 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.02 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.15 0.29 0.07 -0.10 0.08 41 1 0.45 -0.03 -0.24 0.05 -0.11 -0.11 -0.06 0.12 0.13 42 1 0.14 -0.14 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.01 43 1 0.02 -0.06 -0.22 0.07 0.05 -0.01 -0.08 -0.06 -0.00 44 1 -0.15 0.07 0.17 0.01 -0.01 0.03 0.04 0.05 -0.05 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.11 0.07 46 1 0.04 0.15 0.17 -0.03 -0.15 -0.22 0.09 0.29 0.37 47 1 0.06 -0.08 0.01 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.07 -0.15 -0.06 -0.07 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.7189 834.8316 842.6813 Red. masses -- 1.4638 1.3861 1.3470 Frc consts -- 0.5795 0.5692 0.5635 IR Inten -- 55.1126 17.4792 10.6944 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 -0.01 -0.01 -0.00 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 7 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.02 -0.09 -0.15 0.00 0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -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 0.01 -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 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 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 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.06 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.03 0.06 -0.12 0.52 0.82 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 0.04 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.28 0.57 0.12 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.27 0.56 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.24 -0.06 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.25 -0.05 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.37 0.53 0.23 -0.02 -0.04 -0.01 -0.00 0.00 0.00 43 1 0.36 0.53 0.22 -0.01 -0.03 -0.01 0.00 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 47 1 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 856.9401 870.8991 875.2251 Red. masses -- 1.6559 1.5318 3.5815 Frc consts -- 0.7165 0.6845 1.6164 IR Inten -- 37.8355 37.4341 31.2131 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.05 -0.11 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 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 0.02 0.01 -0.01 -0.00 0.01 -0.05 -0.00 0.04 9 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 12 6 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.03 0.02 0.02 13 6 0.00 0.00 -0.00 0.02 0.03 -0.00 0.00 0.00 -0.02 14 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.04 15 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 16 6 -0.00 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.00 0.04 17 6 0.02 0.01 0.03 0.04 -0.04 0.05 0.15 -0.14 0.24 18 6 -0.02 -0.08 -0.02 0.03 -0.01 0.02 0.09 -0.04 0.07 19 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 20 6 0.06 0.11 0.03 0.00 -0.01 0.00 0.01 -0.04 0.01 21 6 -0.01 -0.04 -0.01 0.01 0.00 -0.02 0.05 0.01 -0.06 22 6 -0.00 -0.02 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.11 23 6 0.03 0.07 0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 24 6 -0.06 -0.09 -0.02 -0.03 0.01 0.01 -0.09 0.05 0.05 25 6 -0.05 -0.09 -0.02 -0.02 0.01 0.02 -0.06 0.03 0.07 26 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.02 -0.02 27 6 -0.00 -0.00 -0.00 -0.08 -0.11 -0.06 0.04 0.08 0.02 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.02 -0.03 -0.01 29 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.00 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.10 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.01 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.03 0.02 35 1 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.08 -0.05 36 1 0.02 -0.07 0.02 0.09 -0.05 0.09 0.36 -0.20 0.36 37 1 0.07 0.13 0.03 0.01 -0.03 -0.00 0.03 -0.11 -0.00 38 1 0.07 0.15 0.02 -0.03 -0.02 -0.04 -0.10 -0.06 -0.16 39 1 0.28 0.64 0.13 -0.05 -0.01 -0.02 -0.17 -0.01 -0.07 40 1 0.26 0.55 0.13 -0.03 -0.02 0.02 -0.09 -0.05 0.06 41 1 0.01 0.01 0.01 0.48 0.74 0.31 -0.31 -0.43 -0.18 42 1 0.00 0.00 0.00 0.10 0.15 0.07 -0.07 -0.10 -0.03 43 1 0.00 -0.00 0.00 -0.04 -0.08 -0.03 0.06 0.05 0.02 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.06 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.00 0.01 -0.01 0.01 46 1 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 0.06 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.04 48 1 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 -0.14 -0.07 64 65 66 A A A Frequencies -- 878.1002 897.8334 927.9593 Red. masses -- 1.3761 4.2478 4.9438 Frc consts -- 0.6252 2.0174 2.5082 IR Inten -- 8.0183 27.1739 4.6088 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.04 2 9 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.08 -0.03 -0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.12 0.12 -0.03 0.01 -0.01 0.01 5 7 -0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.01 0.00 6 7 -0.00 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 7 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.18 0.01 -0.20 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.09 -0.15 -0.00 -0.01 0.02 -0.00 -0.00 0.00 11 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.17 -0.16 -0.07 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.03 -0.05 0.17 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.04 0.01 15 6 0.00 0.00 -0.00 0.03 -0.00 -0.05 0.02 0.01 0.07 16 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.05 17 6 0.01 -0.01 0.01 0.00 -0.02 0.06 -0.14 -0.07 0.36 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 0.09 -0.12 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.13 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 -0.00 0.00 0.01 -0.07 0.15 0.01 0.01 -0.00 27 6 0.00 -0.00 0.00 0.06 -0.10 0.13 -0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 0.09 -0.15 -0.01 -0.02 -0.00 30 6 -0.00 0.00 -0.00 -0.08 0.09 -0.08 0.02 0.02 0.01 31 6 0.00 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.00 -0.00 32 1 -0.15 0.50 0.83 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.06 -0.01 0.09 0.01 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 0.10 -0.07 -0.10 0.02 -0.04 -0.00 35 1 0.00 0.01 -0.00 0.06 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.02 -0.01 0.02 0.03 -0.04 0.08 0.14 -0.19 0.53 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.00 0.12 38 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.12 0.14 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.08 0.04 40 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.01 -0.06 41 1 -0.00 -0.01 -0.00 0.12 -0.08 0.05 -0.01 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.08 0.02 -0.17 0.08 0.12 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.10 -0.08 -0.13 -0.06 44 1 0.00 0.00 -0.00 0.16 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.06 48 1 -0.00 -0.01 -0.01 -0.07 -0.22 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 931.9479 943.5067 965.2310 Red. masses -- 1.3428 2.4437 6.6745 Frc consts -- 0.6871 1.2817 3.6638 IR Inten -- 2.2463 20.9313 17.0049 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 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.01 0.01 0.01 0.05 -0.02 -0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.07 -0.06 -0.00 -0.01 0.00 -0.00 5 7 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.08 -0.09 0.07 6 7 -0.01 0.01 -0.01 0.07 -0.05 0.04 -0.09 -0.19 0.10 7 7 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.07 0.41 -0.23 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 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 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.32 -0.05 -0.02 11 6 0.00 0.00 -0.00 0.00 -0.02 0.01 0.22 -0.03 0.05 12 6 0.02 -0.03 0.02 -0.11 0.11 -0.12 0.05 -0.00 0.00 13 6 0.03 0.02 0.00 -0.08 -0.03 -0.02 0.01 0.01 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 15 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -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 0.01 0.00 0.00 -0.01 -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 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 -0.02 0.02 0.01 0.11 -0.00 -0.00 0.00 27 6 -0.02 -0.02 -0.03 -0.02 -0.07 0.10 0.00 -0.00 0.01 28 6 0.00 -0.00 -0.01 -0.03 0.00 0.03 -0.00 0.00 0.00 29 6 0.06 0.07 0.05 0.00 0.09 -0.09 -0.00 0.00 -0.01 30 6 -0.05 -0.09 -0.03 -0.05 0.00 -0.04 -0.00 0.00 -0.00 31 6 0.00 0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 32 1 0.00 -0.02 0.01 -0.01 0.08 -0.05 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.06 0.05 -0.05 -0.46 0.32 34 1 -0.03 0.01 -0.00 0.10 -0.04 0.01 -0.01 0.01 0.00 35 1 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.02 36 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.08 0.13 0.03 0.08 0.09 0.18 -0.00 -0.01 0.00 42 1 -0.36 -0.51 -0.20 -0.09 -0.16 -0.20 0.00 0.01 -0.01 43 1 0.40 0.53 0.21 -0.00 0.22 0.24 -0.01 -0.00 0.01 44 1 0.02 -0.03 -0.11 -0.15 0.09 0.51 0.08 0.05 -0.01 45 1 -0.09 0.03 0.06 0.42 -0.21 -0.31 0.02 -0.02 -0.00 46 1 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.01 -0.01 47 1 -0.00 -0.02 -0.03 -0.01 0.08 0.07 0.00 -0.01 -0.01 48 1 0.00 0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 969.7116 979.2541 998.6519 Red. masses -- 1.3103 1.3148 2.3626 Frc consts -- 0.7260 0.7428 1.3883 IR Inten -- 0.0310 0.1284 8.5784 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 -0.01 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.02 5 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.03 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.09 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.08 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.11 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.07 17 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.02 0.01 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.05 0.10 0.02 0.04 -0.02 -0.02 25 6 0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 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 0.01 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.01 34 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.11 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.23 0.38 0.37 36 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.05 37 1 -0.28 -0.59 -0.11 -0.02 -0.03 -0.01 -0.00 -0.01 0.02 38 1 0.30 0.64 0.14 0.01 0.02 0.01 0.00 -0.01 0.05 39 1 0.03 0.05 0.02 -0.28 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.02 -0.04 -0.01 0.31 0.63 0.14 0.00 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.05 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.06 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.10 45 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.15 -0.11 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.15 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.12 -0.44 -0.20 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.2434 1028.8869 1036.0700 Red. masses -- 2.9032 2.1595 3.0156 Frc consts -- 1.7561 1.3469 1.9072 IR Inten -- 30.9487 36.6687 4.0847 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 -0.00 -0.01 -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 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 4 8 0.07 -0.06 0.01 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.01 -0.05 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.00 0.01 -0.00 -0.08 0.07 -0.05 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.02 0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.02 -0.05 0.03 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.02 0.03 0.01 13 6 0.10 0.23 -0.08 -0.05 0.11 0.10 -0.04 -0.05 -0.04 14 6 -0.09 0.02 -0.01 -0.08 0.07 0.05 0.02 -0.02 -0.02 15 6 0.01 -0.04 0.05 0.10 -0.01 -0.10 -0.01 0.02 0.00 16 6 0.00 -0.01 -0.02 -0.07 0.00 0.11 0.01 -0.00 -0.00 17 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.01 18 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.13 -0.03 -0.12 22 6 0.01 0.00 -0.02 -0.01 -0.00 0.03 -0.11 0.01 0.16 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.14 -0.04 -0.13 25 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.10 0.01 0.15 26 6 -0.06 -0.03 -0.03 -0.00 -0.02 0.00 0.00 0.02 -0.00 27 6 0.03 -0.04 0.12 0.01 0.02 -0.05 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.02 0.06 -0.13 0.00 -0.03 0.05 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.03 -0.10 0.07 0.01 0.00 -0.00 0.03 -0.12 0.08 33 1 0.04 -0.04 0.02 0.01 -0.00 0.02 -0.01 -0.11 0.07 34 1 -0.21 0.09 0.04 0.12 -0.06 0.01 0.00 -0.00 0.00 35 1 -0.32 -0.31 -0.12 -0.24 -0.17 -0.06 0.03 0.02 0.03 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.02 0.09 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.05 0.05 0.05 -0.41 38 1 0.00 -0.00 -0.02 -0.03 0.01 0.02 -0.37 0.16 0.12 39 1 -0.01 0.01 0.01 0.01 -0.00 -0.04 0.07 0.06 -0.40 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.40 0.17 0.10 41 1 -0.15 -0.15 0.27 0.06 0.00 -0.18 -0.00 0.01 0.06 42 1 -0.04 0.12 -0.11 -0.01 -0.01 0.06 -0.02 0.01 -0.02 43 1 -0.17 -0.06 0.31 0.08 0.01 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.06 -0.10 0.04 0.08 0.14 0.02 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.00 0.03 0.02 46 1 -0.01 -0.16 -0.24 -0.17 -0.35 -0.07 0.01 0.06 0.06 47 1 -0.08 0.05 -0.14 -0.09 0.38 0.34 0.02 0.00 0.03 48 1 -0.08 0.28 0.13 -0.24 -0.37 -0.21 0.02 -0.03 -0.01 76 77 78 A A A Frequencies -- 1038.1663 1065.5503 1081.1224 Red. masses -- 3.8030 2.3812 2.3496 Frc consts -- 2.4150 1.5929 1.6181 IR Inten -- 67.5809 33.1463 106.4414 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 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 -0.01 0.01 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 -0.02 0.04 -0.05 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 6 7 0.23 -0.19 0.15 -0.02 0.03 -0.02 -0.00 0.01 -0.01 7 7 -0.04 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 -0.00 0.01 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.17 -0.11 0.03 -0.07 0.05 0.01 -0.02 0.01 12 6 -0.03 -0.07 0.04 -0.04 0.02 -0.08 -0.00 -0.02 -0.04 13 6 0.08 0.09 0.02 0.12 0.03 0.11 0.01 0.09 0.07 14 6 -0.04 0.01 -0.03 -0.03 0.04 -0.04 -0.02 -0.04 -0.01 15 6 -0.01 -0.02 0.04 -0.02 -0.06 0.07 -0.02 0.01 0.02 16 6 0.02 -0.00 -0.03 0.02 0.00 -0.07 0.13 -0.00 -0.09 17 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.06 -0.00 -0.05 18 6 0.01 -0.01 0.02 0.02 -0.03 0.06 -0.05 0.03 -0.05 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 0.01 0.05 -0.03 0.05 -0.07 0.04 -0.06 21 6 0.06 -0.02 -0.06 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.02 -0.00 -0.01 0.03 23 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.05 -0.01 -0.06 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.07 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.01 0.01 -0.04 0.06 -0.06 -0.01 0.02 -0.03 28 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 6 -0.00 0.00 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.03 30 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 32 1 -0.08 0.34 -0.22 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.35 -0.23 -0.01 -0.14 0.10 0.00 -0.03 0.03 34 1 -0.07 0.02 -0.01 0.08 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.12 -0.11 -0.08 0.02 0.03 -0.21 -0.20 -0.18 0.20 36 1 -0.01 0.01 -0.02 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.02 0.03 -0.21 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.18 0.08 0.04 -0.06 0.04 -0.04 0.01 -0.01 0.04 39 1 0.02 0.03 -0.19 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.20 0.08 0.05 -0.10 0.05 0.02 0.07 -0.03 -0.03 41 1 -0.04 -0.05 0.01 0.06 0.04 -0.29 0.06 0.01 -0.19 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.02 0.05 -0.18 0.03 0.02 -0.10 44 1 -0.14 -0.29 -0.14 -0.14 -0.15 0.11 -0.04 -0.09 0.00 45 1 -0.12 -0.01 0.07 0.22 -0.06 -0.14 0.04 -0.06 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.03 -0.21 0.01 0.06 0.04 47 1 -0.03 -0.02 -0.11 -0.03 -0.13 -0.27 0.00 -0.02 -0.01 48 1 -0.01 0.17 0.09 0.02 0.36 0.19 0.03 0.05 0.03 79 80 81 A A A Frequencies -- 1111.7711 1122.4843 1131.5537 Red. masses -- 1.7408 2.3555 1.9922 Frc consts -- 1.2678 1.7486 1.5029 IR Inten -- 32.0642 16.7877 13.0151 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.04 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 6 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 8 7 0.03 -0.02 0.02 0.01 -0.02 0.05 0.05 -0.04 0.06 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.05 0.03 12 6 -0.01 0.02 0.05 0.01 -0.00 0.02 -0.02 0.04 0.00 13 6 0.09 -0.03 -0.08 -0.11 -0.08 -0.05 0.13 -0.08 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.02 -0.05 -0.00 -0.08 15 6 0.02 0.06 -0.01 0.04 -0.15 0.02 0.01 0.02 0.02 16 6 -0.05 -0.00 0.08 -0.01 -0.05 0.01 -0.07 -0.01 0.09 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.04 0.00 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 0.03 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.04 26 6 0.03 -0.03 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 27 6 -0.06 0.06 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.04 28 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 30 6 -0.06 0.04 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 31 6 0.04 -0.04 0.02 0.02 -0.01 -0.00 -0.02 0.02 -0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 33 1 -0.01 -0.01 0.00 0.03 0.11 -0.07 -0.05 -0.15 0.09 34 1 -0.15 0.08 0.01 0.06 -0.01 0.01 -0.02 0.02 -0.02 35 1 -0.01 -0.06 -0.10 0.09 0.27 -0.19 0.09 0.06 -0.39 36 1 0.10 -0.05 0.03 0.27 -0.10 0.09 0.28 -0.13 0.09 37 1 0.01 -0.02 0.05 0.05 -0.05 0.13 0.08 -0.08 0.20 38 1 -0.00 -0.00 0.01 -0.08 0.04 -0.02 -0.15 0.08 -0.04 39 1 0.03 -0.02 0.03 0.06 -0.05 0.11 0.10 -0.09 0.19 40 1 0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.08 0.06 -0.06 41 1 -0.06 0.06 -0.05 0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.17 -0.11 -0.02 -0.38 0.24 0.03 43 1 -0.29 0.03 0.40 -0.09 0.01 0.14 0.16 -0.01 -0.24 44 1 -0.02 0.00 -0.01 0.12 0.19 0.02 -0.14 -0.18 0.01 45 1 -0.02 0.02 0.05 -0.12 -0.07 0.02 0.19 0.19 0.03 46 1 -0.05 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.04 -0.05 47 1 0.01 0.10 0.14 -0.09 -0.01 -0.28 -0.02 0.06 0.01 48 1 -0.04 -0.13 -0.06 -0.08 0.28 0.13 -0.05 0.04 0.02 82 83 84 A A A Frequencies -- 1144.4320 1162.7019 1168.9908 Red. masses -- 1.4037 1.8438 1.8734 Frc consts -- 1.0832 1.4686 1.5083 IR Inten -- 19.4584 109.8002 26.8940 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 -0.00 -0.01 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.03 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 5 7 -0.01 0.01 -0.01 -0.05 0.04 -0.02 0.05 0.05 -0.02 6 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 7 7 0.00 0.00 0.00 0.01 0.01 -0.00 -0.03 0.07 -0.05 8 7 -0.00 -0.02 0.05 -0.04 0.02 -0.02 0.01 -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 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.15 -0.08 0.07 11 6 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.06 0.07 -0.02 0.03 0.00 14 6 -0.02 0.03 -0.02 -0.04 0.03 0.06 0.02 0.00 -0.01 15 6 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.01 -0.00 0.00 16 6 -0.00 -0.01 0.02 0.06 0.00 -0.07 -0.01 -0.00 0.02 17 6 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 -0.07 0.02 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.02 -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.05 -0.12 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.04 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.03 0.05 -0.02 0.19 -0.45 0.31 33 1 -0.01 -0.04 0.02 -0.09 -0.22 0.13 -0.49 -0.51 0.24 34 1 0.02 -0.00 -0.00 0.20 -0.10 -0.02 -0.01 0.01 0.00 35 1 0.01 0.04 -0.11 -0.10 0.00 0.19 0.03 0.01 -0.05 36 1 0.08 -0.02 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.00 37 1 -0.15 0.12 -0.29 0.00 0.00 -0.02 0.00 -0.00 0.01 38 1 0.37 -0.20 0.15 -0.01 0.01 -0.01 0.00 -0.00 0.00 39 1 -0.16 0.17 -0.44 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.28 0.14 -0.06 0.03 -0.01 0.01 -0.00 0.00 41 1 -0.03 -0.00 0.05 -0.21 -0.02 0.40 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.00 0.13 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.02 -0.00 -0.04 -0.23 -0.03 0.44 -0.00 -0.00 0.01 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.05 -0.05 0.00 45 1 0.04 0.05 0.02 0.21 0.31 0.07 -0.08 -0.09 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.02 0.04 0.00 47 1 -0.02 0.02 -0.03 -0.03 0.08 0.04 0.00 -0.03 -0.03 48 1 -0.03 0.05 0.03 -0.07 -0.02 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1183.6292 1201.0610 1211.6453 Red. masses -- 2.5428 1.2212 1.9518 Frc consts -- 2.0989 1.0379 1.6882 IR Inten -- 17.3445 15.4964 169.1118 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 -0.06 0.02 0.03 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.17 -0.00 0.00 0.00 0.05 -0.01 0.01 14 6 0.08 -0.05 -0.12 0.00 0.00 -0.01 -0.03 -0.02 0.02 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.07 0.00 0.08 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.07 -0.05 0.01 27 6 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.05 0.04 -0.01 28 6 0.06 -0.02 -0.05 0.00 -0.00 -0.00 0.08 -0.03 -0.06 29 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.04 -0.05 31 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.14 -0.07 -0.06 32 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.13 0.07 33 1 0.09 0.12 -0.05 0.00 0.01 -0.00 0.07 0.19 -0.10 34 1 0.24 -0.12 -0.01 0.01 -0.01 -0.00 0.10 -0.04 -0.01 35 1 0.25 0.03 -0.47 0.01 0.01 -0.03 -0.01 0.03 0.08 36 1 0.07 -0.03 0.01 0.08 -0.04 0.04 -0.00 -0.00 0.00 37 1 0.01 -0.01 0.04 -0.09 0.12 -0.39 0.00 -0.00 0.01 38 1 -0.03 0.01 0.01 0.56 -0.28 0.10 -0.02 0.01 -0.01 39 1 0.00 0.00 -0.03 0.10 -0.15 0.47 -0.01 0.01 -0.01 40 1 0.09 -0.04 0.01 -0.32 0.16 -0.02 -0.00 0.00 0.00 41 1 -0.12 -0.03 0.20 -0.01 -0.00 0.01 -0.42 0.01 0.61 42 1 0.07 -0.04 -0.01 -0.01 0.00 0.00 -0.29 0.17 0.06 43 1 -0.19 -0.03 0.37 -0.00 0.00 0.00 -0.01 0.04 -0.06 44 1 0.04 0.01 0.02 0.00 0.00 0.00 0.07 0.19 0.08 45 1 -0.00 -0.08 -0.08 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.08 0.00 0.01 -0.00 -0.03 -0.06 0.01 47 1 0.04 -0.21 -0.13 0.00 -0.01 -0.01 0.00 0.05 0.05 48 1 0.17 0.12 0.08 0.01 0.01 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.5792 1233.9403 1239.1361 Red. masses -- 1.8747 2.4124 2.3638 Frc consts -- 1.6591 2.1642 2.1385 IR Inten -- 46.9998 16.4150 13.1863 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 9 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.04 -0.02 -0.03 3 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 5 7 -0.01 0.06 -0.03 0.05 0.02 -0.00 0.15 0.01 0.02 6 7 -0.05 -0.04 0.01 -0.05 -0.02 0.00 -0.11 -0.03 -0.00 7 7 0.08 -0.03 0.03 0.04 -0.02 0.02 0.06 -0.04 0.03 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.07 -0.01 -0.00 0.02 9 7 -0.01 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.01 -0.01 10 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.02 11 6 0.02 -0.01 0.01 -0.01 0.03 -0.02 -0.03 0.08 -0.06 12 6 0.01 -0.03 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.01 13 6 -0.09 0.04 -0.05 0.00 0.01 0.01 0.09 -0.03 0.06 14 6 0.04 0.02 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 17 6 0.02 -0.01 0.02 -0.11 0.06 -0.06 0.04 -0.02 0.02 18 6 0.02 -0.00 -0.01 -0.07 0.01 0.04 0.02 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.02 -0.03 0.10 -0.08 0.12 -0.03 0.02 -0.04 21 6 -0.01 0.00 -0.00 0.06 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.00 0.01 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.09 0.06 -0.08 0.04 -0.03 0.03 24 6 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.02 -0.01 0.01 25 6 -0.01 0.01 -0.01 0.04 -0.03 0.06 -0.01 0.01 -0.02 26 6 0.01 -0.02 0.03 -0.00 0.01 -0.00 0.00 0.01 -0.03 27 6 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 28 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 29 6 -0.01 -0.01 0.04 0.00 -0.00 -0.00 0.01 0.01 -0.04 30 6 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.02 -0.00 0.03 31 6 0.11 -0.05 -0.06 -0.00 0.00 -0.00 -0.10 0.04 0.07 32 1 -0.04 0.55 -0.34 -0.03 0.28 -0.17 -0.05 0.42 -0.27 33 1 -0.24 -0.43 0.24 -0.14 -0.18 0.09 -0.23 -0.24 0.11 34 1 -0.16 0.07 0.02 -0.03 0.02 0.01 0.25 -0.12 -0.02 35 1 -0.01 -0.03 0.01 0.06 0.04 0.00 0.00 0.04 -0.00 36 1 -0.14 0.08 -0.07 0.60 -0.31 0.31 -0.17 0.08 -0.09 37 1 -0.00 -0.00 0.03 0.05 -0.03 -0.04 -0.03 0.02 -0.02 38 1 0.01 -0.01 0.02 -0.07 0.06 -0.09 0.02 -0.02 0.03 39 1 0.03 -0.02 0.04 -0.12 0.10 -0.18 0.04 -0.03 0.05 40 1 -0.02 0.01 -0.02 0.15 -0.09 0.09 -0.06 0.04 -0.03 41 1 -0.04 0.03 0.01 0.02 -0.00 -0.03 -0.03 -0.03 0.10 42 1 -0.16 0.09 0.06 -0.00 0.00 0.00 0.16 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.01 -0.00 0.03 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.02 0.06 0.02 0.07 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.12 -0.03 -0.16 -0.41 -0.13 46 1 0.03 0.05 0.00 -0.01 -0.00 0.03 -0.02 -0.05 -0.02 47 1 0.00 -0.04 -0.04 0.01 0.00 0.03 -0.01 0.03 0.01 48 1 0.04 0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1247.0917 1264.5988 1302.9013 Red. masses -- 2.2855 1.4853 6.1294 Frc consts -- 2.0942 1.3995 6.1304 IR Inten -- 8.2179 33.7785 17.0953 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.02 0.00 0.02 0.07 -0.03 -0.06 3 9 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.14 0.06 0.09 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.01 -0.01 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.02 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 9 7 -0.06 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.01 -0.00 -0.08 14 6 0.00 -0.01 0.01 -0.04 -0.02 0.00 0.03 0.04 -0.00 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 16 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.06 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.04 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.06 -0.04 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.08 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.17 -0.12 0.17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.00 0.00 -0.06 0.04 0.00 -0.07 -0.05 0.24 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.34 -0.16 -0.18 29 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.12 -0.03 -0.12 30 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 -0.17 0.13 -0.04 31 6 0.01 -0.00 -0.01 0.02 0.03 -0.12 -0.15 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.15 -0.08 33 1 0.00 0.00 -0.00 0.01 0.05 -0.03 0.01 -0.00 -0.00 34 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.37 0.18 0.01 35 1 0.04 0.03 -0.03 0.08 0.14 0.01 -0.14 -0.19 -0.01 36 1 0.34 -0.17 0.18 -0.05 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.51 0.01 -0.01 0.02 -0.00 0.00 -0.01 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 39 1 -0.07 0.08 -0.24 0.01 -0.01 0.02 0.01 -0.00 0.01 40 1 -0.44 0.25 -0.15 0.02 -0.01 0.00 0.02 -0.02 0.00 41 1 0.02 0.00 -0.04 0.29 0.02 -0.49 0.14 -0.03 -0.13 42 1 -0.03 0.02 0.01 -0.36 0.22 0.07 -0.31 0.25 -0.10 43 1 -0.02 -0.00 0.05 -0.27 -0.05 0.56 -0.23 0.15 0.02 44 1 -0.00 -0.01 -0.01 0.01 0.07 0.05 0.04 0.04 -0.01 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.01 46 1 -0.00 0.00 0.01 -0.03 -0.07 -0.01 0.02 0.05 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 0.00 -0.03 0.01 48 1 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.06 0.00 -0.00 94 95 96 A A A Frequencies -- 1308.9194 1319.5702 1321.8211 Red. masses -- 3.4616 1.5449 1.4099 Frc consts -- 3.4943 1.5849 1.4514 IR Inten -- 35.7656 2.4611 19.9592 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 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.08 0.03 -0.01 0.01 -0.00 -0.01 0.01 -0.00 6 7 -0.15 -0.12 0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 7 7 -0.13 0.12 -0.10 0.01 -0.01 0.00 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.05 -0.00 -0.01 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.30 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.05 0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 13 6 0.01 0.01 0.02 -0.02 0.04 0.01 -0.02 0.05 0.01 14 6 -0.02 -0.03 -0.01 -0.05 -0.06 -0.01 -0.07 -0.08 -0.05 15 6 0.01 0.00 0.01 0.04 -0.01 0.01 0.05 -0.01 0.02 16 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.00 17 6 0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.02 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.04 -0.02 0.10 0.02 0.01 -0.04 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 -0.09 0.03 0.06 0.05 -0.01 -0.05 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.03 0.01 0.03 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.00 -0.00 0.02 25 6 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.02 -0.01 0.01 26 6 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.00 0.01 27 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 28 6 -0.04 0.02 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.02 29 6 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 30 6 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 31 6 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.60 -0.32 -0.02 -0.02 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.01 -0.03 0.01 -0.01 -0.03 0.02 34 1 0.05 -0.03 -0.00 -0.18 0.09 0.02 -0.20 0.10 0.01 35 1 0.09 0.13 0.02 0.26 0.40 0.15 0.36 0.58 0.21 36 1 -0.00 -0.00 -0.00 0.05 -0.02 -0.01 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.10 0.13 -0.40 0.08 -0.10 0.29 38 1 -0.00 0.00 0.00 -0.23 0.12 -0.03 0.19 -0.10 0.03 39 1 0.01 -0.01 0.01 0.11 -0.13 0.35 -0.07 0.09 -0.25 40 1 0.01 -0.01 0.00 0.39 -0.20 0.05 -0.25 0.13 -0.04 41 1 -0.02 0.00 0.01 -0.02 -0.01 0.05 -0.02 -0.01 0.04 42 1 0.02 -0.02 0.01 0.06 -0.04 -0.01 0.06 -0.03 -0.02 43 1 0.02 -0.02 0.02 0.03 0.00 -0.06 0.03 0.01 -0.07 44 1 0.19 0.26 0.06 0.03 0.04 0.03 0.04 0.06 0.05 45 1 0.00 0.01 -0.02 0.00 0.08 0.03 0.00 0.12 0.04 46 1 -0.01 -0.03 -0.00 -0.02 -0.07 -0.00 -0.01 -0.11 -0.05 47 1 -0.00 0.03 0.01 -0.03 0.10 0.02 -0.05 0.14 0.00 48 1 -0.03 0.01 0.01 -0.10 0.05 0.02 -0.13 0.08 0.04 97 98 99 A A A Frequencies -- 1349.8915 1351.9661 1372.5643 Red. masses -- 3.0901 2.3077 1.4239 Frc consts -- 3.3175 2.4852 1.5805 IR Inten -- 11.5767 3.0530 10.3233 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 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 5 7 0.07 0.01 0.02 0.20 0.03 0.05 -0.07 -0.01 0.02 6 7 -0.03 -0.01 -0.00 -0.09 -0.02 -0.01 0.04 0.00 0.01 7 7 -0.04 -0.01 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.11 -0.01 -0.01 0.03 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 11 6 0.01 0.01 -0.01 0.05 0.03 -0.01 -0.06 -0.00 -0.01 12 6 -0.04 -0.03 -0.01 -0.11 -0.09 -0.04 -0.02 -0.10 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.06 0.02 0.03 -0.02 0.02 0.02 -0.02 15 6 -0.01 0.00 -0.02 -0.01 -0.00 0.01 -0.01 0.02 0.02 16 6 -0.00 0.01 -0.03 -0.00 -0.01 0.02 -0.01 -0.00 0.01 17 6 0.08 -0.02 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 18 6 -0.07 -0.05 0.23 0.02 0.01 -0.06 -0.00 -0.00 0.00 19 6 0.02 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.12 0.06 -0.00 0.03 -0.02 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.03 0.00 0.00 -0.00 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.12 0.02 0.16 0.03 -0.01 -0.05 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 28 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 30 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 31 6 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 32 1 0.01 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.01 0.00 33 1 0.05 0.07 -0.04 0.16 0.20 -0.10 -0.09 -0.04 0.02 34 1 -0.18 0.10 0.02 -0.23 0.11 0.01 0.01 -0.00 -0.00 35 1 -0.02 -0.13 -0.18 -0.10 -0.08 0.08 -0.14 -0.15 0.07 36 1 0.07 -0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.03 0.03 -0.06 0.00 0.00 -0.01 38 1 0.54 -0.27 0.08 -0.14 0.07 -0.02 0.01 -0.00 -0.00 39 1 -0.01 0.09 -0.39 0.00 -0.02 0.10 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.06 0.01 -0.01 0.02 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 42 1 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.02 -0.00 -0.02 0.01 0.01 -0.03 -0.02 0.00 0.02 44 1 -0.07 -0.07 0.02 -0.16 -0.17 0.08 0.36 0.62 0.36 45 1 0.14 0.19 0.05 0.40 0.65 0.17 0.04 0.45 0.14 46 1 -0.02 0.02 0.07 0.01 0.00 -0.05 -0.03 -0.04 -0.09 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.04 0.04 -0.09 -0.08 48 1 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.03 -0.10 -0.02 100 101 102 A A A Frequencies -- 1378.1392 1390.4167 1394.0602 Red. masses -- 1.8934 1.3146 3.9692 Frc consts -- 2.1187 1.4974 4.5448 IR Inten -- 6.3969 13.0017 15.2577 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 -0.00 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 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 7 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 7 0.01 -0.00 -0.01 0.01 -0.01 0.02 0.03 0.03 -0.12 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 11 6 0.02 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 13 6 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.05 0.01 -0.16 0.00 0.01 0.01 0.05 0.01 -0.11 15 6 0.01 -0.01 0.06 -0.00 -0.11 -0.08 0.00 -0.06 0.00 16 6 -0.07 0.00 0.07 -0.01 0.00 -0.01 -0.06 -0.00 0.08 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.06 18 6 0.00 0.01 -0.04 0.01 0.01 -0.04 -0.05 -0.05 0.22 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.01 0.09 -0.01 -0.00 0.03 0.10 0.01 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.02 -0.01 -0.00 -0.14 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.00 0.02 0.14 -0.03 -0.14 24 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.02 -0.04 0.13 25 6 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.12 0.05 0.00 26 6 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 30 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 32 1 0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 33 1 0.02 0.00 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 34 1 0.21 -0.10 -0.01 -0.02 -0.00 -0.01 0.05 -0.02 0.00 35 1 -0.26 0.01 0.80 -0.03 -0.03 -0.01 -0.24 -0.07 0.58 36 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.19 -0.08 0.03 37 1 -0.00 0.02 -0.10 -0.00 0.01 -0.03 0.04 -0.07 0.24 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.01 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.04 40 1 0.05 -0.02 -0.02 0.01 -0.00 -0.00 -0.07 0.04 0.02 41 1 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 43 1 -0.02 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.06 -0.11 -0.09 0.04 0.08 0.05 0.00 0.01 -0.02 45 1 0.01 -0.08 -0.03 0.03 0.08 0.02 0.02 -0.04 -0.02 46 1 0.09 0.01 -0.19 0.21 0.35 0.40 0.17 0.18 0.03 47 1 -0.08 0.09 -0.15 -0.21 0.35 0.40 -0.15 0.22 0.05 48 1 -0.00 -0.01 0.05 0.02 0.53 0.11 0.02 0.19 0.07 103 104 105 A A A Frequencies -- 1401.1376 1405.5557 1443.7528 Red. masses -- 4.5438 8.5926 2.2079 Frc consts -- 5.2557 10.0017 2.7115 IR Inten -- 22.8153 3.9764 10.8144 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 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.01 0.04 5 7 -0.04 0.10 -0.08 -0.03 0.02 -0.02 0.02 0.04 -0.02 6 7 0.08 0.15 -0.07 0.03 0.04 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.25 0.14 -0.02 -0.07 0.04 0.00 0.02 -0.01 11 6 0.29 0.06 0.01 0.07 0.02 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.01 -0.00 -0.01 -0.00 -0.02 -0.04 0.03 13 6 0.03 0.00 -0.01 0.06 -0.04 0.02 -0.03 0.08 -0.08 14 6 -0.00 0.01 0.03 0.02 0.02 -0.05 -0.01 -0.03 0.04 15 6 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.00 0.01 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 0.01 0.00 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 6 0.05 -0.04 -0.00 -0.26 0.20 -0.05 0.09 -0.04 -0.08 27 6 -0.03 0.00 0.04 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.02 -0.03 0.11 -0.20 0.30 0.01 -0.06 0.12 29 6 0.04 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.08 30 6 -0.02 0.00 0.03 0.12 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.02 0.03 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.31 -0.22 -0.03 0.10 -0.07 0.01 -0.06 0.04 33 1 0.05 -0.37 0.25 -0.01 -0.11 0.07 0.05 0.04 -0.02 34 1 0.05 -0.03 -0.01 0.21 -0.10 0.00 0.63 -0.33 -0.04 35 1 -0.00 -0.04 -0.09 -0.18 -0.11 0.25 0.19 0.16 -0.14 36 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.03 38 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.01 41 1 0.00 0.00 -0.02 -0.05 0.03 0.02 0.03 0.07 -0.23 42 1 -0.06 0.04 0.01 0.07 -0.03 -0.06 -0.25 0.19 -0.05 43 1 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.03 0.06 -0.10 44 1 0.16 0.28 0.26 0.09 0.18 0.09 0.02 0.02 -0.17 45 1 -0.31 -0.05 0.06 -0.08 -0.11 -0.03 0.15 0.13 0.06 46 1 0.02 0.05 0.11 0.07 0.08 0.03 -0.05 -0.03 0.14 47 1 -0.02 0.04 0.10 -0.06 0.09 0.03 0.02 -0.03 -0.05 48 1 0.01 0.10 0.01 0.00 0.09 0.03 -0.15 0.04 -0.00 106 107 108 A A A Frequencies -- 1461.1674 1462.0492 1475.4821 Red. masses -- 3.3613 1.3353 1.0562 Frc consts -- 4.2283 1.6817 1.3548 IR Inten -- 45.9362 43.1723 7.7233 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 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.00 0.01 -0.01 6 7 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.03 -0.01 0.02 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 17 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.04 0.04 -0.09 -0.00 0.01 -0.02 0.00 -0.00 0.00 19 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 6 0.14 -0.10 0.16 0.03 -0.02 0.03 -0.00 0.00 -0.00 22 6 -0.12 0.09 -0.14 -0.02 0.02 -0.03 -0.00 0.00 0.00 23 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.12 -0.09 0.14 0.02 -0.02 0.03 0.00 -0.00 -0.00 25 6 -0.12 0.09 -0.12 -0.02 0.02 -0.02 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.05 -0.01 -0.02 0.05 -0.00 -0.00 0.01 29 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 31 6 0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 0.01 33 1 0.01 -0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 -0.00 34 1 0.04 -0.02 -0.00 -0.13 0.05 -0.00 -0.00 0.01 0.01 35 1 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.07 0.09 36 1 -0.08 0.05 -0.05 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.02 0.11 -0.46 -0.00 0.02 -0.09 0.00 -0.00 0.01 38 1 0.27 -0.11 -0.09 0.05 -0.02 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.10 -0.43 -0.00 0.02 -0.08 0.00 -0.00 0.01 40 1 0.28 -0.12 -0.07 0.06 -0.02 -0.01 0.01 -0.00 0.00 41 1 0.01 -0.03 0.04 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.09 -0.07 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.02 -0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.08 0.15 -0.23 -0.20 -0.37 0.60 0.01 0.01 -0.02 45 1 0.23 -0.07 -0.04 -0.58 0.17 0.10 -0.00 -0.02 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.20 -0.30 -0.23 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.24 -0.24 0.57 48 1 0.02 0.01 0.00 0.02 -0.02 -0.00 0.54 0.24 0.07 109 110 111 A A A Frequencies -- 1478.0231 1481.4965 1494.9887 Red. masses -- 1.0943 3.0856 2.0504 Frc consts -- 1.4085 3.9902 2.7000 IR Inten -- 4.1612 8.4515 184.5466 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 0.01 -0.00 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.04 -0.01 0.05 5 7 0.00 0.00 -0.00 0.05 0.23 -0.13 -0.00 -0.10 0.06 6 7 -0.00 -0.00 0.00 -0.03 -0.11 0.06 0.00 0.04 -0.02 7 7 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.01 -0.00 0.02 0.11 -0.07 -0.01 -0.04 0.02 11 6 0.00 -0.00 0.00 0.03 -0.14 0.09 -0.01 0.06 -0.04 12 6 0.01 0.00 -0.01 0.01 -0.08 0.01 0.02 0.02 -0.02 13 6 -0.00 -0.00 -0.01 0.02 0.01 -0.06 0.02 0.06 -0.14 14 6 0.03 0.02 -0.03 -0.00 -0.01 0.01 -0.02 -0.02 0.01 15 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.02 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 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 26 6 -0.02 0.00 0.02 -0.05 0.01 0.08 -0.07 0.01 0.10 27 6 0.01 -0.01 0.00 0.04 -0.03 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.02 0.01 0.03 -0.07 0.02 0.02 -0.09 29 6 -0.01 0.00 0.01 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.01 31 6 -0.00 0.01 -0.01 0.00 0.01 -0.04 0.01 0.01 -0.04 32 1 0.00 -0.01 0.01 0.06 -0.26 0.18 -0.02 0.09 -0.06 33 1 0.00 0.00 -0.00 0.21 0.12 -0.03 -0.08 -0.03 0.00 34 1 0.06 -0.03 -0.00 0.27 -0.15 -0.02 0.64 -0.34 -0.04 35 1 -0.06 -0.04 0.11 0.02 0.01 -0.03 0.10 0.11 -0.04 36 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 39 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.00 41 1 0.00 -0.01 0.02 0.01 -0.04 0.06 0.05 -0.04 0.01 42 1 0.03 -0.03 0.01 0.11 -0.09 0.03 0.14 -0.11 0.02 43 1 -0.00 -0.01 0.02 -0.00 -0.03 0.06 0.02 -0.02 0.02 44 1 -0.02 -0.04 0.07 0.09 0.11 0.36 -0.14 -0.24 0.18 45 1 -0.07 0.04 0.02 -0.57 -0.10 0.08 -0.03 0.36 0.11 46 1 -0.34 -0.30 0.51 0.09 0.08 -0.09 0.03 0.01 -0.11 47 1 0.25 -0.36 -0.09 -0.07 0.09 -0.01 -0.02 0.05 0.13 48 1 -0.42 0.34 0.06 0.07 -0.08 -0.02 0.15 -0.00 0.00 112 113 114 A A A Frequencies -- 1512.5686 1529.7922 1548.1143 Red. masses -- 3.6019 3.4695 8.2495 Frc consts -- 4.8552 4.7839 11.6489 IR Inten -- 7.4817 288.2234 33.5624 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 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 7 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 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 0.01 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.28 0.19 -0.24 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 11 6 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.03 0.01 -0.01 0.04 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.05 -0.11 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.06 0.06 -0.11 -0.00 0.00 -0.00 0.33 -0.26 0.42 17 6 -0.21 0.07 0.01 0.00 -0.00 -0.00 -0.14 0.05 0.01 18 6 0.26 -0.10 0.01 -0.00 0.00 -0.00 0.15 -0.04 -0.03 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.01 -0.00 21 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.01 -0.01 0.03 22 6 -0.09 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 -0.04 23 6 0.05 -0.05 0.12 -0.00 0.00 -0.00 -0.04 -0.01 0.11 24 6 0.05 -0.00 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.10 25 6 -0.16 0.08 -0.02 0.00 -0.00 -0.00 -0.07 0.03 0.02 26 6 -0.01 0.00 0.01 -0.09 0.11 -0.13 -0.00 0.00 -0.01 27 6 0.00 -0.00 0.01 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.07 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.07 -0.09 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.18 -0.09 -0.08 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.14 -0.07 -0.00 0.02 -0.01 0.01 -0.15 0.10 0.00 35 1 0.01 0.00 0.05 -0.06 -0.05 0.04 0.07 0.06 -0.37 36 1 0.14 -0.13 0.23 -0.00 0.00 -0.00 -0.02 -0.03 0.09 37 1 0.11 -0.11 0.23 -0.00 0.00 -0.00 -0.01 0.01 -0.06 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.09 -0.04 -0.03 39 1 0.17 -0.15 0.29 -0.00 0.00 -0.00 0.10 -0.08 0.15 40 1 0.42 -0.22 0.09 -0.01 0.00 -0.00 0.16 -0.10 0.06 41 1 0.01 -0.00 -0.01 0.27 0.00 -0.43 -0.00 -0.00 -0.00 42 1 0.02 -0.01 0.00 0.30 -0.14 -0.15 0.00 0.00 -0.01 43 1 0.01 -0.00 -0.01 0.30 0.01 -0.52 0.01 -0.00 -0.01 44 1 -0.02 -0.03 0.02 0.01 0.02 0.09 0.02 0.03 -0.01 45 1 0.01 0.06 0.02 -0.08 -0.04 -0.01 -0.02 -0.10 -0.03 46 1 0.04 0.03 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.12 47 1 -0.03 0.04 -0.03 0.01 -0.01 0.01 0.05 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.00 0.02 0.01 -0.02 0.20 0.05 115 116 117 A A A Frequencies -- 1554.9187 1570.1255 1615.1481 Red. masses -- 4.1808 3.9841 7.2135 Frc consts -- 5.9557 5.7869 11.0872 IR Inten -- 83.0577 20.6080 0.3319 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.14 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 -0.03 9 7 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.04 0.25 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.22 0.22 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.15 0.05 0.00 -0.06 0.02 0.02 18 6 0.00 -0.00 -0.00 0.25 -0.12 0.09 0.13 -0.03 -0.05 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.15 0.11 -0.16 -0.28 0.06 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.07 -0.01 -0.22 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.08 -0.07 0.22 -0.05 -0.26 24 6 0.00 0.00 -0.00 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.22 -0.08 -0.11 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.50 0.31 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.47 0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.06 36 1 -0.00 -0.00 0.00 0.14 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.17 -0.42 0.22 -0.14 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.19 -0.12 0.24 -0.16 0.19 39 1 0.00 -0.00 0.00 -0.10 0.13 -0.35 -0.20 0.14 -0.21 40 1 0.00 -0.00 0.00 -0.26 0.15 -0.11 -0.20 0.14 -0.20 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 44 1 0.09 0.13 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 45 1 0.12 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 118 119 120 A A A Frequencies -- 1657.0459 1671.5200 1685.7861 Red. masses -- 7.5926 6.0937 8.2130 Frc consts -- 12.2832 10.0313 13.7517 IR Inten -- 13.9831 171.7956 5.1186 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 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 3 9 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -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 0.01 -0.01 0.02 -0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -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 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -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 -0.02 0.02 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.02 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 0.15 -0.13 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.14 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.12 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.24 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.29 0.19 0.04 0.00 0.00 -0.00 0.01 0.10 -0.24 27 6 0.19 -0.07 -0.14 -0.00 -0.00 0.00 -0.12 -0.07 0.35 28 6 -0.25 0.18 -0.02 -0.00 0.00 -0.00 -0.04 0.17 -0.33 29 6 0.37 -0.23 -0.04 0.00 -0.00 0.00 0.01 -0.07 0.15 30 6 -0.20 0.09 0.11 0.00 0.00 -0.00 0.10 0.07 -0.33 31 6 0.19 -0.16 0.06 0.00 -0.00 0.00 0.05 -0.18 0.35 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 34 1 0.09 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.02 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.14 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.01 -0.08 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.03 -0.09 0.28 0.00 0.00 -0.00 0.27 -0.05 -0.30 42 1 -0.42 0.26 0.06 -0.00 -0.00 0.00 -0.06 -0.04 0.19 43 1 -0.05 0.12 -0.20 -0.00 0.00 0.00 -0.25 0.06 0.27 44 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.03 45 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2312.6626 3060.9147 3097.0018 Red. masses -- 12.6692 1.0359 1.0606 Frc consts -- 39.9230 5.7183 5.9937 IR Inten -- 276.6969 42.5620 35.3269 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 7 -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 -0.37 0.26 -0.36 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -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 0.04 -0.00 -0.06 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 -0.04 -0.03 -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 0.52 -0.36 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.54 0.30 -0.04 45 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.11 -0.28 0.72 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.11 -0.00 0.00 0.00 47 1 -0.00 -0.00 -0.00 0.48 0.30 -0.08 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.18 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3108.4039 3160.8373 3167.9607 Red. masses -- 1.0842 1.1029 1.1031 Frc consts -- 6.1721 6.4919 6.5227 IR Inten -- 7.3878 38.0481 22.6619 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 7 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 6 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 -0.06 0.05 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.01 0.04 0.05 -0.07 -0.08 0.03 -0.03 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -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 0.75 -0.59 0.24 0.01 -0.01 0.00 0.09 -0.07 0.03 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.00 45 1 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.04 46 1 -0.07 0.05 -0.02 0.08 -0.05 0.01 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.57 -0.35 0.09 0.38 0.25 -0.07 48 1 0.01 0.02 -0.06 -0.02 -0.20 0.70 -0.03 -0.09 0.30 127 128 129 A A A Frequencies -- 3172.8672 3201.3091 3208.4284 Red. masses -- 1.1052 1.0876 1.0884 Frc consts -- 6.5552 6.5672 6.6013 IR Inten -- 8.2458 11.6793 5.4933 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 7 -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 6 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 -0.06 0.05 -0.05 -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 -0.01 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 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.04 -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 -0.01 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 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 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.29 -0.30 -0.06 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.13 -0.06 0.52 0.01 0.01 -0.05 39 1 0.00 -0.00 -0.00 0.07 -0.03 -0.03 0.74 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.04 -0.12 -0.06 0.51 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 44 1 0.68 -0.38 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.08 -0.21 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.05 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3218.1073 3219.4169 3224.5035 Red. masses -- 1.0961 1.0888 1.0953 Frc consts -- 6.6879 6.6492 6.7096 IR Inten -- 20.5970 6.2015 6.4697 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 7 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 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.07 26 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.04 -0.04 0.02 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 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 -0.00 0.00 37 1 -0.46 0.18 0.19 -0.00 0.00 0.00 0.07 -0.03 -0.03 38 1 -0.19 -0.09 0.80 -0.00 -0.00 0.00 0.03 0.01 -0.12 39 1 -0.07 0.03 0.03 -0.00 0.00 0.00 -0.46 0.18 0.18 40 1 -0.03 -0.01 0.12 -0.00 -0.00 0.00 -0.19 -0.09 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.06 -0.22 0.61 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.52 0.48 -0.26 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3232.7973 3249.2908 3250.9179 Red. masses -- 1.0972 1.0947 1.0908 Frc consts -- 6.7561 6.8095 6.7924 IR Inten -- 4.3387 17.7719 6.8463 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 7 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 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -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 -0.06 0.05 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.04 -0.02 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 0.90 0.12 0.09 0.01 0.00 0.00 33 1 0.00 -0.00 0.00 0.35 -0.14 0.14 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.69 -0.62 0.37 42 1 -0.08 -0.25 0.71 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.45 -0.41 0.22 -0.00 0.00 -0.00 -0.02 0.02 -0.01 44 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3254.8704 3276.4740 3634.6844 Red. masses -- 1.0997 1.0950 1.0668 Frc consts -- 6.8640 6.9258 8.3036 IR Inten -- 0.7325 3.7325 607.2141 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 0.01 0.03 -0.05 5 7 -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 6 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.07 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 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 0.00 -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 -0.39 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.79 -0.32 0.32 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 -0.13 -0.47 0.87 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 -0.51 -0.12 0.85 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 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 7 and mass 14.00307 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 6 and mass 12.00000 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 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7466.47441******************** X 0.04871 0.98724 -0.15159 Y -0.54114 0.15365 0.82678 Z 0.83952 0.04176 0.54172 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01160 0.00334 0.00310 Rotational constants (GHZ): 0.24171 0.06969 0.06463 Zero-point vibrational energy 939903.5 (Joules/Mol) 224.64232 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.81 37.15 40.66 44.23 49.16 (Kelvin) 62.90 87.37 110.06 114.59 139.47 156.50 199.70 214.00 228.91 256.61 276.16 297.99 315.54 335.59 371.21 400.88 407.58 418.65 432.93 460.81 492.58 554.15 565.99 585.39 590.91 609.85 638.82 668.23 674.86 687.24 769.15 780.76 804.49 820.65 822.51 828.17 838.56 895.04 918.79 935.60 953.06 967.58 998.86 1002.69 1025.29 1038.15 1048.73 1096.16 1102.89 1120.21 1129.06 1136.34 1179.39 1201.14 1212.43 1232.95 1253.03 1259.25 1263.39 1291.78 1335.13 1340.87 1357.50 1388.75 1395.20 1408.93 1436.84 1457.83 1480.34 1490.67 1493.69 1533.09 1555.49 1599.59 1615.00 1628.05 1646.58 1672.87 1681.92 1702.98 1728.06 1743.29 1763.34 1775.36 1782.84 1794.29 1819.48 1874.58 1883.24 1898.57 1901.81 1942.19 1945.18 1974.81 1982.83 2000.50 2005.74 2015.92 2022.28 2077.24 2102.29 2103.56 2122.89 2126.55 2131.54 2150.96 2176.25 2201.03 2227.39 2237.18 2259.06 2323.84 2384.12 2404.94 2425.47 3327.41 4403.97 4455.89 4472.30 4547.74 4557.99 4565.05 4605.97 4616.21 4630.14 4632.02 4639.34 4651.27 4675.00 4677.35 4683.03 4714.12 5229.50 Zero-point correction= 0.357990 (Hartree/Particle) Thermal correction to Energy= 0.384476 Thermal correction to Enthalpy= 0.385420 Thermal correction to Gibbs Free Energy= 0.298003 Sum of electronic and zero-point Energies= -1794.931777 Sum of electronic and thermal Energies= -1794.905291 Sum of electronic and thermal Enthalpies= -1794.904347 Sum of electronic and thermal Free Energies= -1794.991765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.262 101.825 183.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.485 95.863 102.938 Vibration 1 0.593 1.986 7.184 Vibration 2 0.593 1.985 6.127 Vibration 3 0.593 1.984 5.948 Vibration 4 0.594 1.984 5.781 Vibration 5 0.594 1.983 5.571 Vibration 6 0.595 1.980 5.083 Vibration 7 0.597 1.973 4.433 Vibration 8 0.599 1.965 3.979 Vibration 9 0.600 1.963 3.900 Vibration 10 0.603 1.951 3.515 Vibration 11 0.606 1.942 3.291 Vibration 12 0.614 1.915 2.820 Vibration 13 0.618 1.904 2.688 Vibration 14 0.621 1.892 2.560 Vibration 15 0.629 1.869 2.346 Vibration 16 0.634 1.851 2.209 Vibration 17 0.641 1.830 2.069 Vibration 18 0.647 1.812 1.965 Vibration 19 0.654 1.790 1.854 Vibration 20 0.667 1.749 1.675 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.514 Vibration 23 0.687 1.691 1.468 Vibration 24 0.693 1.672 1.412 Vibration 25 0.706 1.635 1.309 Vibration 26 0.721 1.591 1.201 Vibration 27 0.754 1.502 1.019 Vibration 28 0.761 1.484 0.987 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.447 0.924 Vibration 31 0.786 1.418 0.879 Vibration 32 0.804 1.374 0.814 Vibration 33 0.822 1.329 0.753 Vibration 34 0.826 1.319 0.740 Vibration 35 0.834 1.300 0.716 Vibration 36 0.890 1.174 0.577 Vibration 37 0.898 1.156 0.560 Vibration 38 0.915 1.120 0.526 Vibration 39 0.926 1.095 0.504 Vibration 40 0.928 1.093 0.501 Vibration 41 0.932 1.084 0.494 Vibration 42 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.848121-137 -137.071542 -315.618890 Total V=0 0.391228D+28 27.592430 63.533918 Vib (Bot) 0.897640-153 -153.046898 -352.403506 Vib (Bot) 1 0.136657D+02 1.135633 2.614892 Vib (Bot) 2 0.802062D+01 0.904208 2.082016 Vib (Bot) 3 0.732765D+01 0.864964 1.991654 Vib (Bot) 4 0.673469D+01 0.828318 1.907272 Vib (Bot) 5 0.605767D+01 0.782306 1.801325 Vib (Bot) 6 0.473158D+01 0.675006 1.554258 Vib (Bot) 7 0.340017D+01 0.531500 1.223825 Vib (Bot) 8 0.269370D+01 0.430349 0.990915 Vib (Bot) 9 0.258586D+01 0.412605 0.950059 Vib (Bot) 10 0.211843D+01 0.326014 0.750676 Vib (Bot) 11 0.188340D+01 0.274942 0.633078 Vib (Bot) 12 0.146542D+01 0.165962 0.382141 Vib (Bot) 13 0.136374D+01 0.134732 0.310233 Vib (Bot) 14 0.127104D+01 0.104161 0.239839 Vib (Bot) 15 0.112677D+01 0.051835 0.119355 Vib (Bot) 16 0.104200D+01 0.017867 0.041140 Vib (Bot) 17 0.960085D+00 -0.017691 -0.040734 Vib (Bot) 18 0.902194D+00 -0.044700 -0.102925 Vib (Bot) 19 0.843220D+00 -0.074059 -0.170527 Vib (Bot) 20 0.753551D+00 -0.122887 -0.282959 Vib (Bot) 21 0.690541D+00 -0.160810 -0.370280 Vib (Bot) 22 0.677507D+00 -0.169086 -0.389335 Vib (Bot) 23 0.656856D+00 -0.182530 -0.420291 Vib (Bot) 24 0.631702D+00 -0.199488 -0.459338 Vib (Bot) 25 0.586835D+00 -0.231484 -0.533011 Vib (Bot) 26 0.541551D+00 -0.266361 -0.613319 Vib (Bot) 27 0.467741D+00 -0.329995 -0.759842 Vib (Bot) 28 0.455274D+00 -0.341727 -0.786856 Vib (Bot) 29 0.435854D+00 -0.360659 -0.830447 Vib (Bot) 30 0.430551D+00 -0.365975 -0.842689 Vib (Bot) 31 0.413024D+00 -0.384024 -0.884249 Vib (Bot) 32 0.388105D+00 -0.411051 -0.946480 Vib (Bot) 33 0.364871D+00 -0.437861 -1.008211 Vib (Bot) 34 0.359896D+00 -0.443824 -1.021941 Vib (Bot) 35 0.350842D+00 -0.454889 -1.047421 Vib (Bot) 36 0.297882D+00 -0.525955 -1.211056 Vib (Bot) 37 0.291228D+00 -0.535766 -1.233647 Vib (Bot) 38 0.278193D+00 -0.555654 -1.279440 Vib (Bot) 39 0.269729D+00 -0.569072 -1.310336 Vib (Bot) 40 0.268776D+00 -0.570610 -1.313877 Vib (Bot) 41 0.265895D+00 -0.575289 -1.324653 Vib (Bot) 42 0.260712D+00 -0.583838 -1.344338 Vib (V=0) 0.414071D+12 11.617074 26.749302 Vib (V=0) 1 0.141749D+02 1.151520 2.651472 Vib (V=0) 2 0.853619D+01 0.931264 2.144315 Vib (V=0) 3 0.784468D+01 0.894575 2.059836 Vib (V=0) 4 0.725323D+01 0.860531 1.981446 Vib (V=0) 5 0.657827D+01 0.818112 1.883772 Vib (V=0) 6 0.525792D+01 0.720814 1.659736 Vib (V=0) 7 0.393673D+01 0.595136 1.370351 Vib (V=0) 8 0.323971D+01 0.510506 1.175484 Vib (V=0) 9 0.313376D+01 0.496065 1.142233 Vib (V=0) 10 0.267664D+01 0.427590 0.984561 Vib (V=0) 11 0.244864D+01 0.388925 0.895532 Vib (V=0) 12 0.204837D+01 0.311409 0.717045 Vib (V=0) 13 0.195251D+01 0.290594 0.669117 Vib (V=0) 14 0.186585D+01 0.270877 0.623718 Vib (V=0) 15 0.173272D+01 0.238730 0.549695 Vib (V=0) 16 0.165575D+01 0.218995 0.504255 Vib (V=0) 17 0.158248D+01 0.199338 0.458993 Vib (V=0) 18 0.153148D+01 0.185112 0.426236 Vib (V=0) 19 0.148032D+01 0.170354 0.392256 Vib (V=0) 20 0.140434D+01 0.147474 0.339571 Vib (V=0) 21 0.135255D+01 0.131154 0.301994 Vib (V=0) 22 0.134203D+01 0.127763 0.294184 Vib (V=0) 23 0.132551D+01 0.122382 0.281794 Vib (V=0) 24 0.130563D+01 0.115822 0.266689 Vib (V=0) 25 0.127096D+01 0.104131 0.239771 Vib (V=0) 26 0.123707D+01 0.092395 0.212748 Vib (V=0) 27 0.118468D+01 0.073600 0.169469 Vib (V=0) 28 0.117622D+01 0.070489 0.162307 Vib (V=0) 29 0.116330D+01 0.065692 0.151262 Vib (V=0) 30 0.115983D+01 0.064394 0.148273 Vib (V=0) 31 0.114853D+01 0.060142 0.138482 Vib (V=0) 32 0.113295D+01 0.054211 0.124825 Vib (V=0) 33 0.111898D+01 0.048821 0.112414 Vib (V=0) 34 0.111606D+01 0.047686 0.109801 Vib (V=0) 35 0.111081D+01 0.045640 0.105090 Vib (V=0) 36 0.108201D+01 0.034231 0.078819 Vib (V=0) 37 0.107863D+01 0.032873 0.075693 Vib (V=0) 38 0.107218D+01 0.030268 0.069695 Vib (V=0) 39 0.106811D+01 0.028618 0.065895 Vib (V=0) 40 0.106766D+01 0.028434 0.065472 Vib (V=0) 41 0.106630D+01 0.027881 0.064199 Vib (V=0) 42 0.106389D+01 0.026896 0.061931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263034D+08 7.420012 17.085210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000268 0.000000651 0.000001793 2 9 -0.000000881 0.000000618 0.000001386 3 9 -0.000002943 0.000000088 -0.000001212 4 8 -0.000000656 0.000000012 -0.000000491 5 7 0.000000427 -0.000000205 0.000000023 6 7 0.000000174 -0.000000342 -0.000001030 7 7 0.000000090 -0.000000051 -0.000000664 8 7 0.000000208 0.000000019 0.000000889 9 7 0.000003011 -0.000001222 -0.000002276 10 6 0.000000203 -0.000000575 -0.000001169 11 6 0.000000035 -0.000000046 -0.000000128 12 6 0.000000234 0.000000122 0.000000362 13 6 -0.000000537 0.000000201 0.000000093 14 6 -0.000000648 0.000000440 0.000000731 15 6 -0.000001379 0.000000507 0.000000779 16 6 0.000000485 0.000000075 0.000001147 17 6 0.000001572 0.000000084 0.000001480 18 6 0.000001412 0.000000009 -0.000000006 19 6 0.000002717 -0.000001080 -0.000001741 20 6 0.000001424 -0.000000234 -0.000000105 21 6 0.000002246 -0.000000259 -0.000000127 22 6 0.000002582 -0.000000561 -0.000000385 23 6 0.000002289 -0.000000743 -0.000001281 24 6 0.000001498 -0.000000652 -0.000001502 25 6 0.000000947 -0.000000373 -0.000000757 26 6 -0.000001465 0.000000324 0.000000204 27 6 -0.000001959 0.000000135 -0.000000306 28 6 -0.000002468 0.000000206 -0.000000434 29 6 -0.000002833 0.000000598 0.000000095 30 6 -0.000002253 0.000000589 0.000000999 31 6 -0.000001420 0.000000443 0.000000792 32 1 0.000000356 -0.000000614 -0.000001825 33 1 -0.000000137 0.000000204 0.000000552 34 1 -0.000000258 -0.000000119 -0.000000503 35 1 -0.000000699 0.000000600 0.000001447 36 1 0.000001763 0.000000263 0.000001659 37 1 0.000002557 -0.000000197 0.000000712 38 1 0.000003234 -0.000000639 -0.000000276 39 1 0.000001243 -0.000000850 -0.000001952 40 1 0.000000546 -0.000000419 -0.000000847 41 1 -0.000001748 -0.000000027 -0.000000973 42 1 -0.000003186 0.000000556 0.000000070 43 1 -0.000002207 0.000000770 0.000001287 44 1 0.000000270 0.000000251 0.000000959 45 1 0.000000727 -0.000000059 0.000000191 46 1 -0.000001411 0.000000306 0.000000245 47 1 -0.000001458 0.000000624 0.000001280 48 1 -0.000001972 0.000000571 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003234 RMS 0.000001160 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000546 RMS 0.000000066 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 --- 0.00174 0.00218 0.00297 0.00329 0.00590 Eigenvalues --- 0.00695 0.00788 0.00908 0.01359 0.01457 Eigenvalues --- 0.01497 0.01552 0.01684 0.01722 0.01796 Eigenvalues --- 0.01812 0.01947 0.01998 0.02209 0.02265 Eigenvalues --- 0.02271 0.02348 0.02370 0.02483 0.02529 Eigenvalues --- 0.02606 0.02662 0.02793 0.02823 0.03287 Eigenvalues --- 0.03634 0.03851 0.03858 0.04211 0.04234 Eigenvalues --- 0.04376 0.04540 0.04661 0.04806 0.05099 Eigenvalues --- 0.05553 0.05691 0.06282 0.06741 0.07132 Eigenvalues --- 0.07752 0.08012 0.08086 0.08280 0.09383 Eigenvalues --- 0.10151 0.10753 0.10778 0.11215 0.11433 Eigenvalues --- 0.11495 0.11755 0.11774 0.11927 0.12219 Eigenvalues --- 0.12667 0.13294 0.14610 0.15319 0.15538 Eigenvalues --- 0.16293 0.17133 0.17240 0.17691 0.18137 Eigenvalues --- 0.18277 0.18701 0.19149 0.19324 0.19564 Eigenvalues --- 0.19633 0.20315 0.20722 0.21418 0.21858 Eigenvalues --- 0.22429 0.22699 0.23245 0.23270 0.24332 Eigenvalues --- 0.26368 0.27257 0.28170 0.28505 0.29678 Eigenvalues --- 0.30217 0.31066 0.31480 0.33424 0.34124 Eigenvalues --- 0.34416 0.34726 0.34778 0.34823 0.34942 Eigenvalues --- 0.35016 0.35145 0.35279 0.36240 0.36279 Eigenvalues --- 0.36369 0.36660 0.36729 0.36865 0.37044 Eigenvalues --- 0.37086 0.37178 0.37613 0.37878 0.38420 Eigenvalues --- 0.38538 0.40610 0.41156 0.41397 0.41586 Eigenvalues --- 0.43256 0.43948 0.44806 0.46377 0.46958 Eigenvalues --- 0.47256 0.47795 0.48076 0.48266 0.48476 Eigenvalues --- 0.48892 0.51838 0.52522 0.52616 0.53595 Eigenvalues --- 0.57021 0.60469 1.20159 Angle between quadratic step and forces= 70.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000229 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 3.29230 0.00000 0.00000 0.00000 0.00000 3.29230 R2 3.23565 0.00000 0.00000 0.00000 0.00000 3.23565 R3 2.57074 -0.00000 0.00000 -0.00000 -0.00000 2.57074 R4 2.54791 0.00000 0.00000 0.00000 0.00000 2.54791 R5 2.66564 -0.00000 0.00000 -0.00000 -0.00000 2.66564 R6 1.84135 -0.00000 0.00000 -0.00000 -0.00000 1.84135 R7 2.56784 -0.00000 0.00000 -0.00000 -0.00000 2.56784 R8 2.54947 0.00000 0.00000 0.00000 0.00000 2.54947 R9 2.73296 -0.00000 0.00000 -0.00000 -0.00000 2.73296 R10 2.50727 -0.00000 0.00000 -0.00000 -0.00000 2.50727 R11 2.56868 0.00000 0.00000 0.00000 0.00000 2.56868 R12 2.50096 0.00000 0.00000 0.00000 0.00000 2.50096 R13 2.47057 -0.00000 0.00000 -0.00000 -0.00000 2.47057 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20974 0.00000 0.00000 0.00000 0.00000 2.20974 R16 2.04378 -0.00000 0.00000 -0.00000 -0.00000 2.04378 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93211 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R20 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R21 2.95492 -0.00000 0.00000 -0.00000 -0.00000 2.95492 R22 2.87133 -0.00000 0.00000 -0.00000 -0.00000 2.87133 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83527 0.00000 0.00000 0.00000 0.00000 2.83528 R25 2.06819 0.00000 0.00000 0.00000 0.00000 2.06819 R26 2.06468 -0.00000 0.00000 0.00000 0.00000 2.06468 R27 2.06400 0.00000 0.00000 0.00000 0.00000 2.06400 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59910 -0.00000 0.00000 -0.00000 -0.00000 2.59910 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76575 -0.00000 0.00000 -0.00000 -0.00000 2.76575 R32 2.69021 0.00000 0.00000 0.00000 0.00000 2.69021 R33 2.65386 -0.00000 0.00000 -0.00000 -0.00000 2.65386 R34 2.65263 -0.00000 0.00000 -0.00000 -0.00000 2.65263 R35 2.61428 0.00000 0.00000 0.00000 0.00000 2.61428 R36 2.05108 -0.00000 0.00000 -0.00000 -0.00000 2.05108 R37 2.65437 0.00000 0.00000 0.00000 0.00000 2.65437 R38 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R39 2.65188 0.00000 0.00000 0.00000 0.00000 2.65188 R40 2.61691 -0.00000 0.00000 -0.00000 -0.00000 2.61691 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04945 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R43 2.63759 -0.00000 0.00000 -0.00000 -0.00000 2.63759 R44 2.63656 -0.00000 0.00000 -0.00000 -0.00000 2.63656 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04575 0.00000 0.00000 0.00000 0.00000 2.04575 R47 2.62022 0.00000 0.00000 0.00000 0.00000 2.62022 R48 2.62847 0.00000 0.00000 0.00000 0.00000 2.62847 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61755 -0.00000 0.00000 -0.00000 -0.00000 2.61755 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55998 -0.00000 0.00000 -0.00000 -0.00000 1.55998 A2 1.85399 -0.00000 0.00000 -0.00000 -0.00000 1.85399 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12346 -0.00000 0.00000 -0.00000 -0.00000 2.12346 A5 2.23818 -0.00000 0.00000 -0.00000 -0.00000 2.23818 A6 1.77516 0.00000 0.00000 0.00000 0.00000 1.77516 A7 1.77908 -0.00000 0.00000 -0.00000 -0.00000 1.77908 A8 1.95382 -0.00000 0.00000 0.00000 0.00000 1.95382 A9 2.02275 0.00000 0.00000 0.00000 0.00000 2.02275 A10 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A11 2.14675 -0.00000 0.00000 -0.00000 -0.00000 2.14675 A12 1.93238 0.00000 0.00000 -0.00000 -0.00000 1.93238 A13 2.13579 -0.00000 0.00000 -0.00000 -0.00000 2.13579 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96927 0.00000 0.00000 -0.00000 -0.00000 1.96927 A16 1.87554 0.00000 0.00000 0.00000 0.00000 1.87554 A17 1.88749 -0.00000 0.00000 -0.00000 -0.00000 1.88749 A18 1.93376 0.00000 0.00000 0.00000 0.00000 1.93376 A19 1.90465 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89104 0.00000 0.00000 0.00000 0.00000 1.89104 A21 1.91602 -0.00000 0.00000 -0.00000 -0.00000 1.91602 A22 1.92644 -0.00000 0.00000 -0.00000 -0.00000 1.92644 A23 1.86509 -0.00000 0.00000 0.00000 0.00000 1.86509 A24 1.90173 -0.00000 0.00000 -0.00000 -0.00000 1.90173 A25 1.92801 0.00000 0.00000 0.00000 0.00000 1.92801 A26 1.92652 0.00000 0.00000 -0.00000 -0.00000 1.92652 A27 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A28 1.92494 0.00000 0.00000 0.00000 0.00000 1.92494 A29 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87953 A30 1.92356 -0.00000 0.00000 -0.00000 -0.00000 1.92356 A31 1.90456 0.00000 0.00000 0.00000 0.00000 1.90456 A32 1.88914 -0.00000 0.00000 -0.00000 -0.00000 1.88914 A33 1.92572 -0.00000 0.00000 -0.00000 -0.00000 1.92572 A34 1.93203 -0.00000 0.00000 -0.00000 -0.00000 1.93203 A35 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A36 1.89358 0.00000 0.00000 -0.00000 -0.00000 1.89358 A37 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A38 1.88865 0.00000 0.00000 -0.00000 -0.00000 1.88865 A39 1.98746 0.00000 0.00000 0.00000 0.00000 1.98746 A40 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A41 2.15399 0.00000 0.00000 0.00000 0.00000 2.15400 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10152 -0.00000 0.00000 -0.00000 -0.00000 2.10152 A44 2.24939 0.00000 0.00000 0.00000 0.00000 2.24939 A45 1.99133 0.00000 0.00000 0.00000 0.00000 1.99133 A46 2.08864 0.00000 0.00000 0.00000 0.00000 2.08864 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11559 -0.00000 0.00000 -0.00000 -0.00000 2.11559 A49 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A50 2.07066 0.00000 0.00000 -0.00000 -0.00000 2.07066 A51 2.11123 0.00000 0.00000 0.00000 0.00000 2.11123 A52 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A53 2.07476 -0.00000 0.00000 -0.00000 -0.00000 2.07476 A54 2.09220 -0.00000 0.00000 -0.00000 -0.00000 2.09220 A55 2.09999 0.00000 0.00000 0.00000 0.00000 2.09999 A56 2.09099 0.00000 0.00000 -0.00000 -0.00000 2.09099 A57 2.09635 0.00000 0.00000 -0.00000 -0.00000 2.09635 A58 2.09764 0.00000 0.00000 0.00000 0.00000 2.09764 A59 2.08919 -0.00000 0.00000 -0.00000 -0.00000 2.08919 A60 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A61 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A62 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A63 2.11073 0.00000 0.00000 0.00000 0.00000 2.11073 A64 2.08075 -0.00000 0.00000 0.00000 0.00000 2.08075 A65 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A66 2.10611 -0.00000 0.00000 -0.00000 -0.00000 2.10611 A67 2.13513 0.00000 0.00000 0.00000 0.00000 2.13513 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A70 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A72 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 A73 2.07488 0.00000 0.00000 -0.00000 -0.00000 2.07488 A74 2.13936 -0.00000 0.00000 -0.00000 -0.00000 2.13936 A75 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 A76 2.10134 -0.00000 0.00000 -0.00000 -0.00000 2.10134 A77 2.12009 0.00000 0.00000 0.00000 0.00000 2.12009 A78 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A79 2.12001 -0.00000 0.00000 -0.00000 -0.00000 2.12001 A80 2.08324 0.00000 0.00000 0.00000 0.00000 2.08324 A81 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A82 2.05473 -0.00000 0.00000 -0.00000 -0.00000 2.05473 A83 2.15136 0.00000 0.00000 0.00000 0.00000 2.15136 A84 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 A85 3.14168 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D2 3.13698 -0.00000 0.00000 -0.00000 -0.00000 3.13698 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12171 -0.00000 0.00000 0.00000 0.00000 -3.12171 D5 1.23604 -0.00000 0.00000 0.00000 0.00000 1.23604 D6 -0.86059 0.00000 0.00000 0.00000 0.00000 -0.86058 D7 -2.95589 0.00000 0.00000 0.00000 0.00000 -2.95589 D8 0.01021 0.00000 0.00000 0.00000 0.00000 0.01021 D9 3.04142 0.00000 0.00000 0.00000 0.00000 3.04142 D10 -0.01250 -0.00000 0.00000 -0.00000 -0.00000 -0.01250 D11 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03443 D13 0.12522 0.00000 0.00000 0.00000 0.00000 0.12522 D14 -1.34077 0.00000 0.00000 -0.00000 -0.00000 -1.34078 D15 2.80562 -0.00000 0.00000 -0.00000 -0.00000 2.80562 D16 0.76767 -0.00000 0.00000 -0.00000 -0.00000 0.76766 D17 1.66842 -0.00000 0.00000 -0.00000 -0.00000 1.66842 D18 -0.46837 -0.00000 0.00000 -0.00000 -0.00000 -0.46837 D19 -2.50633 -0.00000 0.00000 -0.00000 -0.00000 -2.50633 D20 -0.00512 0.00000 0.00000 -0.00000 -0.00000 -0.00512 D21 3.12647 -0.00000 0.00000 -0.00000 -0.00000 3.12647 D22 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D23 -3.13335 -0.00000 0.00000 -0.00000 -0.00000 -3.13335 D24 0.00855 0.00000 0.00000 0.00000 0.00000 0.00855 D25 3.13107 0.00000 0.00000 -0.00000 -0.00000 3.13107 D26 -0.00523 0.00000 0.00000 0.00000 0.00000 -0.00523 D27 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D28 0.00901 -0.00000 0.00000 -0.00000 -0.00000 0.00901 D29 -3.13965 -0.00000 0.00000 -0.00000 -0.00000 -3.13965 D30 1.22782 0.00000 0.00000 -0.00000 -0.00000 1.22782 D31 -2.94378 -0.00000 0.00000 -0.00000 -0.00000 -2.94378 D32 -0.82463 -0.00000 0.00000 -0.00000 -0.00000 -0.82463 D33 -2.95156 0.00000 0.00000 0.00000 0.00000 -2.95156 D34 -0.83997 -0.00000 0.00000 -0.00000 -0.00000 -0.83997 D35 1.27919 0.00000 0.00000 -0.00000 -0.00000 1.27918 D36 -0.87081 0.00000 0.00000 0.00000 0.00000 -0.87081 D37 1.24078 -0.00000 0.00000 -0.00000 -0.00000 1.24078 D38 -2.92325 0.00000 0.00000 -0.00000 -0.00000 -2.92325 D39 -0.99641 0.00000 0.00000 -0.00000 -0.00000 -0.99641 D40 1.14300 0.00000 0.00000 -0.00000 -0.00000 1.14300 D41 -3.08216 -0.00000 0.00000 -0.00000 -0.00000 -3.08216 D42 -3.10160 0.00000 0.00000 -0.00000 -0.00000 -3.10160 D43 -0.96219 0.00000 0.00000 -0.00000 -0.00000 -0.96219 D44 1.09583 0.00000 0.00000 -0.00000 -0.00000 1.09583 D45 1.06152 -0.00000 0.00000 -0.00000 -0.00000 1.06152 D46 -3.08226 -0.00000 0.00000 -0.00000 -0.00000 -3.08226 D47 -1.02423 -0.00000 0.00000 -0.00000 -0.00000 -1.02423 D48 0.02294 0.00000 0.00000 0.00000 0.00000 0.02294 D49 -3.09486 -0.00000 0.00000 0.00000 0.00000 -3.09486 D50 2.10646 0.00000 0.00000 0.00000 0.00000 2.10646 D51 -1.01133 0.00000 0.00000 0.00000 0.00000 -1.01133 D52 -2.07232 0.00000 0.00000 0.00000 0.00000 -2.07232 D53 1.09307 0.00000 0.00000 0.00000 0.00000 1.09307 D54 1.02196 0.00000 0.00000 -0.00000 -0.00000 1.02196 D55 3.11827 -0.00000 0.00000 -0.00000 -0.00000 3.11827 D56 -1.07098 -0.00000 0.00000 -0.00000 -0.00000 -1.07098 D57 -1.11825 -0.00000 0.00000 -0.00000 -0.00000 -1.11825 D58 0.97806 -0.00000 0.00000 -0.00000 -0.00000 0.97805 D59 3.07199 -0.00000 0.00000 -0.00000 -0.00000 3.07199 D60 3.09273 0.00000 0.00000 -0.00000 -0.00000 3.09273 D61 -1.09415 0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99979 -0.00000 0.00000 -0.00000 -0.00000 0.99979 D63 2.28036 -0.00000 0.00000 0.00000 0.00000 2.28037 D64 -0.86664 -0.00000 0.00000 0.00000 0.00000 -0.86664 D65 -1.85335 0.00000 0.00000 0.00000 0.00000 -1.85335 D66 1.28284 0.00000 0.00000 0.00000 0.00000 1.28284 D67 0.22826 0.00000 0.00000 0.00000 0.00000 0.22827 D68 -2.91874 0.00000 0.00000 0.00000 0.00000 -2.91874 D69 -0.00865 0.00000 0.00000 0.00000 0.00000 -0.00865 D70 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D71 3.11607 0.00000 0.00000 0.00000 0.00000 3.11607 D72 -0.01791 -0.00000 0.00000 -0.00000 -0.00000 -0.01791 D73 3.00547 -0.00000 0.00000 -0.00000 -0.00000 3.00547 D74 -0.13617 -0.00000 0.00000 -0.00000 -0.00000 -0.13617 D75 -0.14412 -0.00000 0.00000 -0.00000 -0.00000 -0.14412 D76 2.99742 0.00000 0.00000 -0.00000 -0.00000 2.99742 D77 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13749 D78 -0.01541 0.00000 0.00000 -0.00000 -0.00000 -0.01541 D79 -0.00405 0.00000 0.00000 -0.00000 -0.00000 -0.00405 D80 3.12623 0.00000 0.00000 -0.00000 -0.00000 3.12623 D81 -3.13885 -0.00000 0.00000 0.00000 0.00000 -3.13885 D82 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00338 D83 0.00270 -0.00000 0.00000 0.00000 0.00000 0.00270 D84 3.13816 -0.00000 0.00000 0.00000 0.00000 3.13816 D85 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D86 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D87 -3.12769 -0.00000 0.00000 0.00000 0.00000 -3.12769 D88 0.00858 -0.00000 0.00000 0.00000 0.00000 0.00858 D89 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D90 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D91 0.00339 -0.00000 0.00000 0.00000 0.00000 0.00339 D92 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D93 -3.14102 -0.00000 0.00000 0.00000 0.00000 -3.14102 D94 0.00253 0.00000 0.00000 0.00000 0.00000 0.00253 D95 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D96 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D97 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00004 D98 -3.13547 0.00000 0.00000 0.00000 0.00000 -3.13547 D99 3.13958 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D100 0.00415 0.00000 0.00000 -0.00000 -0.00000 0.00415 D101 -3.12486 -0.00000 0.00000 -0.00000 -0.00000 -3.12486 D102 0.01463 -0.00000 0.00000 -0.00000 -0.00000 0.01463 D103 -0.00583 -0.00000 0.00000 0.00000 0.00000 -0.00583 D104 3.13366 -0.00000 0.00000 0.00000 0.00000 3.13366 D105 0.00866 0.00000 0.00000 0.00000 0.00000 0.00867 D106 3.12438 0.00000 0.00000 0.00000 0.00000 3.12438 D107 -3.10996 0.00000 0.00000 -0.00000 -0.00000 -3.10996 D108 0.00575 0.00000 0.00000 -0.00000 -0.00000 0.00575 D109 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14118 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D112 -3.13825 0.00000 0.00000 -0.00000 -0.00000 -3.13825 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00028 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D115 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 D117 -0.00396 -0.00000 0.00000 -0.00000 -0.00000 -0.00396 D118 3.13258 -0.00000 0.00000 -0.00000 -0.00000 3.13258 D119 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11519 -0.00000 0.00000 0.00000 0.00000 3.11519 D122 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D123 -0.02146 -0.00000 0.00000 0.00000 0.00000 -0.02146 D124 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.247919D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7422 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7122 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3483 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4106 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9744 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3491 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4462 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3234 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3074 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0918 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5004 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4236 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4044 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3958 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0839 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3801 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2257 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7401 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6651 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2382 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7093 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.934 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9456 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8948 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.103 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9995 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7172 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3718 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9018 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8307 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4608 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.145 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7961 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1283 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3486 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7797 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.377 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8618 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9613 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4668 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3812 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.197 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2912 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6889 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2116 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1231 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2395 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3356 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6973 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.669 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.4941 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3542 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2116 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.873 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7115 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4149 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7042 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4082 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8807 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0949 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6704 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2334 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2146 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1454 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.64 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9644 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1576 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8749 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.874 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3206 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8047 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.112 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1862 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7017 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8835 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7937 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3227 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.936 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2183 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8448 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6713 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3338 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9817 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8769 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7444 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3785 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5421 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8816 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5763 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1293 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3981 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4721 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.171 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4676 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3608 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9934 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7271 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2636 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9904 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.005 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0187 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7358 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2664 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.861 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.82 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3078 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.3598 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5851 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2604 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7162 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6814 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8601 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1747 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8208 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7503 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.9838 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5932 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8357 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.6021 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2936 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1336 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1126 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5277 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.49 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.397 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2999 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9853 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5164 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8887 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3486 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6664 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2477 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1117 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1268 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2919 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.8935 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0915 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.4898 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0901 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.4893 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5947 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.7088 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1295 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7865 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8204 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.6003 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6842 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.3143 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3222 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.6913 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9452 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.735 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6285 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.554 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6636 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3626 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0713 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0384 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0122 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.2002 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6902 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2836 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6554 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6546 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.1889 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.5012 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0787 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2312 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4956 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9408 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5377 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0259 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2008 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8021 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2577 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7394 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7648 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.8831 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2323 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1198 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8426 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1936 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1545 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8036 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1566 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.852 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2037 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4917 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8911 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0001 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1941 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6971 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9675 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1449 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0763 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9639 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0025 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6494 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8845 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2376 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0415 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8383 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3343 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5455 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4965 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0136 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1875 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3296 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9764 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0706 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1446 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8084 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7346 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0159 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2182 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9687 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2269 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4834 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9746 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2643 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4871 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0476 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2294 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.764 -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 0.440801D+01 0.112040D+02 0.373727D+02 x -0.430776D+01 -0.109492D+02 -0.365227D+02 y 0.345468D+00 0.878092D+00 0.292900D+01 z -0.868598D+00 -0.220776D+01 -0.736428D+01 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 0.383343D+03 0.568055D+02 0.632047D+02 aniso 0.301272D+03 0.446439D+02 0.496730D+02 xx 0.422487D+03 0.626061D+02 0.696587D+02 yx -0.921491D+02 -0.136551D+02 -0.151933D+02 yy 0.285598D+03 0.423212D+02 0.470887D+02 zx 0.381247D+02 0.564949D+01 0.628591D+01 zy -0.114236D+03 -0.169280D+02 -0.188349D+02 zz 0.441943D+03 0.654892D+02 0.728666D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.56111232 -15.90613927 4.03324724 9 -4.89630648 -20.81268558 3.81474242 9 2.14384042 -17.83157332 -3.02357508 8 -6.80198713 -16.45320418 -2.62086488 7 -7.36857188 -22.09459713 -2.17638808 7 -7.54600410 -21.86843158 -4.72808356 7 -5.16980178 -25.29258103 -3.66100046 7 -11.34954425 -14.64447443 -0.49078832 7 -20.49437434 -9.66476987 -10.46994094 6 -6.20119164 -23.83556073 -5.50800906 6 -5.94013682 -24.12296992 -1.58895442 6 -8.37862739 -20.19254219 -0.49381745 6 -6.68391588 -17.80563861 -0.32682715 6 -7.61945180 -16.11854967 1.91149272 6 -6.07988689 -13.68279219 2.09738412 6 -10.37289905 -15.51598893 1.60452079 6 -14.88844008 -14.82454847 2.06268334 6 -13.91643370 -14.24862609 -0.27801132 6 -19.37608739 -10.44687895 -8.73192143 6 -15.33622050 -13.27816221 -2.44406301 6 -17.98615109 -13.14026589 -2.40145728 6 -19.31789059 -12.21272991 -4.45099735 6 -18.01502893 -11.39893704 -6.61570963 6 -15.36741013 -11.53292242 -6.68375979 6 -14.05542699 -12.46225275 -4.61899361 6 -3.93781584 -18.54920293 0.06125483 6 -2.09017410 -17.82882934 -1.67775914 6 0.40053099 -18.55635051 -1.31260959 6 1.16299516 -19.99797159 0.73822560 6 -0.66155069 -20.73829466 2.47943175 6 -3.14800395 -20.00832803 2.11029856 1 -5.97471325 -24.23695391 -7.49914357 1 -5.55511905 -24.66794816 0.34340042 1 -8.48529370 -15.71046978 -2.69420894 1 -7.38483162 -17.20323449 3.65671713 1 -16.80959622 -14.64862680 2.73128924 1 -19.02509597 -13.78367684 -0.75417673 1 -21.36480886 -12.11925614 -4.39856613 1 -14.35827247 -10.90415655 -8.35372661 1 -12.00868810 -12.55523408 -4.66871932 1 -2.61211631 -16.70730765 -3.30712697 1 3.12844771 -20.52995225 0.95753243 1 -0.18157013 -21.87949505 4.11131571 1 -8.60160615 -21.06398501 1.36299561 1 -10.24649344 -19.64902799 -1.18519939 1 -6.21235543 -12.61403552 0.33581660 1 -6.77463330 -12.49637229 3.63681451 1 -4.08951265 -14.10381625 2.45460828 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.440801D+01 0.112040D+02 0.373727D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.440801D+01 0.112040D+02 0.373727D+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 0.383343D+03 0.568055D+02 0.632047D+02 aniso 0.301272D+03 0.446439D+02 0.496730D+02 xx 0.437344D+03 0.648077D+02 0.721083D+02 yx -0.795961D+02 -0.117949D+02 -0.131236D+02 yy 0.257956D+03 0.382251D+02 0.425311D+02 zx 0.524427D+02 0.777121D+01 0.864664D+01 zy -0.964476D+02 -0.142921D+02 -0.159021D+02 zz 0.454729D+03 0.673839D+02 0.749747D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.8911172013,8.11595256 22,6.7349851593\F,-1.7919385191,10.9495156893,2.9974695581\F,2.3967274 499,9.3348334445,-0.053857888\O,1.18468974,8.3229878387,4.4732436637\N ,1.0852202711,11.2922166729,4.9538664776\N,2.3781670769,11.0613150049, 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Elapsed time: 0 days 1 hours 17 minutes 11.1 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 09:49:13 2024.