Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3905.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= 3907. 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 10-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 = 0.01015 SCF Done: E(RM06L) = -1795.28886755 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58887 -24.54252 -24.53348 -18.99404 -14.28288 Alpha occ. eigenvalues -- -14.21825 -14.21057 -14.19773 -14.18786 -10.15774 Alpha occ. eigenvalues -- -10.15475 -10.15257 -10.14478 -10.13033 -10.11943 Alpha occ. eigenvalues -- -10.11720 -10.11436 -10.11395 -10.10963 -10.10678 Alpha occ. eigenvalues -- -10.10190 -10.09775 -10.09445 -10.09343 -10.09296 Alpha occ. eigenvalues -- -10.08661 -10.08592 -10.08368 -10.08345 -10.08003 Alpha occ. eigenvalues -- -10.06381 -7.94295 -5.85440 -5.85024 -5.84637 Alpha occ. eigenvalues -- -1.21239 -1.20859 -1.04688 -1.01673 -0.94885 Alpha occ. eigenvalues -- -0.87809 -0.87381 -0.84642 -0.84538 -0.81392 Alpha occ. eigenvalues -- -0.79499 -0.78121 -0.76990 -0.74661 -0.73537 Alpha occ. eigenvalues -- -0.72640 -0.70878 -0.70008 -0.64360 -0.63182 Alpha occ. eigenvalues -- -0.61342 -0.59972 -0.59569 -0.58985 -0.57391 Alpha occ. eigenvalues -- -0.56270 -0.55867 -0.53004 -0.52673 -0.50972 Alpha occ. eigenvalues -- -0.50497 -0.50220 -0.48958 -0.47999 -0.46824 Alpha occ. eigenvalues -- -0.45741 -0.44767 -0.43985 -0.43714 -0.42990 Alpha occ. eigenvalues -- -0.42724 -0.42244 -0.41668 -0.41122 -0.40719 Alpha occ. eigenvalues -- -0.40307 -0.40100 -0.39660 -0.39258 -0.39086 Alpha occ. eigenvalues -- -0.38215 -0.37824 -0.37547 -0.36870 -0.35405 Alpha occ. eigenvalues -- -0.35144 -0.34879 -0.34418 -0.33826 -0.33470 Alpha occ. eigenvalues -- -0.33038 -0.32853 -0.32606 -0.31472 -0.31187 Alpha occ. eigenvalues -- -0.30809 -0.30454 -0.28370 -0.27585 -0.26826 Alpha occ. eigenvalues -- -0.26510 -0.25727 -0.25353 -0.25299 -0.24694 Alpha occ. eigenvalues -- -0.23838 -0.22256 -0.21523 Alpha virt. eigenvalues -- -0.09043 -0.06132 -0.04828 -0.04314 -0.02897 Alpha virt. eigenvalues -- -0.02317 -0.01162 0.00066 0.00170 0.01968 Alpha virt. eigenvalues -- 0.05879 0.06783 0.07299 0.08357 0.08937 Alpha virt. eigenvalues -- 0.09940 0.10146 0.11420 0.11529 0.11728 Alpha virt. eigenvalues -- 0.12651 0.12836 0.13183 0.13999 0.14617 Alpha virt. eigenvalues -- 0.14818 0.15039 0.15476 0.15998 0.16275 Alpha virt. eigenvalues -- 0.17078 0.17243 0.17618 0.18555 0.19512 Alpha virt. eigenvalues -- 0.20281 0.20560 0.20893 0.21551 0.21891 Alpha virt. eigenvalues -- 0.22841 0.23791 0.24470 0.24751 0.25643 Alpha virt. eigenvalues -- 0.26788 0.28333 0.28623 0.28885 0.29969 Alpha virt. eigenvalues -- 0.31281 0.31443 0.32436 0.33423 0.34655 Alpha virt. eigenvalues -- 0.36248 0.37025 0.38068 0.38187 0.38980 Alpha virt. eigenvalues -- 0.40218 0.41916 0.43515 0.44908 0.46800 Alpha virt. eigenvalues -- 0.47313 0.48088 0.49049 0.49494 0.50072 Alpha virt. eigenvalues -- 0.50510 0.51527 0.52002 0.52090 0.52732 Alpha virt. eigenvalues -- 0.53555 0.53677 0.53902 0.54553 0.54957 Alpha virt. eigenvalues -- 0.55423 0.55828 0.56110 0.56746 0.57081 Alpha virt. eigenvalues -- 0.57111 0.57442 0.57767 0.58515 0.58582 Alpha virt. eigenvalues -- 0.58683 0.59390 0.59972 0.60364 0.60861 Alpha virt. eigenvalues -- 0.61876 0.62025 0.62807 0.63863 0.63986 Alpha virt. eigenvalues -- 0.64241 0.64744 0.64918 0.65400 0.67229 Alpha virt. eigenvalues -- 0.68606 0.68691 0.69546 0.70320 0.71286 Alpha virt. eigenvalues -- 0.71473 0.72090 0.72728 0.73738 0.74519 Alpha virt. eigenvalues -- 0.75347 0.75666 0.76076 0.76349 0.76996 Alpha virt. eigenvalues -- 0.77536 0.77836 0.78358 0.78726 0.79549 Alpha virt. eigenvalues -- 0.79967 0.80188 0.80279 0.80957 0.81754 Alpha virt. eigenvalues -- 0.81851 0.82697 0.83092 0.83954 0.84433 Alpha virt. eigenvalues -- 0.84667 0.85256 0.85852 0.86352 0.86628 Alpha virt. eigenvalues -- 0.87025 0.87367 0.88085 0.88355 0.89508 Alpha virt. eigenvalues -- 0.90439 0.91164 0.91950 0.92499 0.92919 Alpha virt. eigenvalues -- 0.94261 0.94432 0.95168 0.96981 0.97005 Alpha virt. eigenvalues -- 0.98716 0.99091 1.00602 1.00897 1.01385 Alpha virt. eigenvalues -- 1.03574 1.04070 1.05365 1.07297 1.08824 Alpha virt. eigenvalues -- 1.09019 1.10245 1.10504 1.10922 1.12769 Alpha virt. eigenvalues -- 1.13423 1.13921 1.15622 1.16167 1.16716 Alpha virt. eigenvalues -- 1.17518 1.18962 1.19407 1.20155 1.20307 Alpha virt. eigenvalues -- 1.21068 1.22574 1.23427 1.25706 1.25987 Alpha virt. eigenvalues -- 1.26896 1.27204 1.27849 1.28377 1.29355 Alpha virt. eigenvalues -- 1.30184 1.31581 1.32541 1.33053 1.33280 Alpha virt. eigenvalues -- 1.33595 1.33789 1.34217 1.34390 1.35382 Alpha virt. eigenvalues -- 1.36115 1.37116 1.38329 1.38874 1.39781 Alpha virt. eigenvalues -- 1.41042 1.42312 1.43029 1.44117 1.44901 Alpha virt. eigenvalues -- 1.46092 1.46413 1.47375 1.48443 1.48883 Alpha virt. eigenvalues -- 1.49964 1.51202 1.51756 1.53586 1.53972 Alpha virt. eigenvalues -- 1.54897 1.56247 1.58720 1.61142 1.61310 Alpha virt. eigenvalues -- 1.61794 1.64391 1.65698 1.67489 1.67688 Alpha virt. eigenvalues -- 1.68995 1.72582 1.72853 1.73556 1.73992 Alpha virt. eigenvalues -- 1.75321 1.75766 1.76673 1.77396 1.78300 Alpha virt. eigenvalues -- 1.78598 1.79317 1.80102 1.80871 1.81186 Alpha virt. eigenvalues -- 1.81986 1.82315 1.83140 1.84610 1.85029 Alpha virt. eigenvalues -- 1.85812 1.86387 1.86662 1.88222 1.88472 Alpha virt. eigenvalues -- 1.89308 1.90304 1.90962 1.91456 1.91830 Alpha virt. eigenvalues -- 1.92130 1.92210 1.92584 1.93096 1.93835 Alpha virt. eigenvalues -- 1.94585 1.96045 1.96286 1.96576 1.97546 Alpha virt. eigenvalues -- 1.98115 1.99683 2.01184 2.01210 2.02937 Alpha virt. eigenvalues -- 2.03688 2.04497 2.04978 2.06092 2.06583 Alpha virt. eigenvalues -- 2.07359 2.07993 2.08666 2.09051 2.10801 Alpha virt. eigenvalues -- 2.10884 2.11908 2.13050 2.14647 2.15122 Alpha virt. eigenvalues -- 2.16057 2.17360 2.20590 2.21627 2.22624 Alpha virt. eigenvalues -- 2.23071 2.24589 2.24735 2.26447 2.26741 Alpha virt. eigenvalues -- 2.27188 2.27739 2.28871 2.29965 2.30212 Alpha virt. eigenvalues -- 2.30808 2.32283 2.32959 2.33513 2.34097 Alpha virt. eigenvalues -- 2.36001 2.36132 2.36528 2.37094 2.37733 Alpha virt. eigenvalues -- 2.39695 2.40236 2.40990 2.41639 2.41784 Alpha virt. eigenvalues -- 2.42612 2.44313 2.45060 2.46580 2.47360 Alpha virt. eigenvalues -- 2.48158 2.49246 2.49938 2.50443 2.51156 Alpha virt. eigenvalues -- 2.52538 2.53370 2.53639 2.55388 2.56146 Alpha virt. eigenvalues -- 2.57626 2.58297 2.58856 2.59675 2.61110 Alpha virt. eigenvalues -- 2.61359 2.62017 2.63033 2.63963 2.64399 Alpha virt. eigenvalues -- 2.65350 2.66371 2.66941 2.67288 2.68106 Alpha virt. eigenvalues -- 2.69154 2.71140 2.71463 2.72816 2.73257 Alpha virt. eigenvalues -- 2.74881 2.76811 2.77989 2.78570 2.78886 Alpha virt. eigenvalues -- 2.80227 2.81752 2.82895 2.84726 2.85279 Alpha virt. eigenvalues -- 2.86089 2.86110 2.87700 2.90107 2.92112 Alpha virt. eigenvalues -- 2.93141 2.94483 2.96353 2.96888 2.98358 Alpha virt. eigenvalues -- 3.00071 3.01320 3.06368 3.08513 3.10318 Alpha virt. eigenvalues -- 3.10806 3.11410 3.12514 3.13363 3.17170 Alpha virt. eigenvalues -- 3.18283 3.22243 3.22593 3.24928 3.26746 Alpha virt. eigenvalues -- 3.30700 3.31104 3.31467 3.34527 3.38622 Alpha virt. eigenvalues -- 3.40944 3.42883 3.44176 3.46521 3.49466 Alpha virt. eigenvalues -- 3.49979 3.51330 3.51803 3.52400 3.54439 Alpha virt. eigenvalues -- 3.57348 3.58327 3.65920 3.81255 3.86293 Alpha virt. eigenvalues -- 3.86344 4.02626 4.11979 4.14068 4.14321 Alpha virt. eigenvalues -- 4.17521 4.18617 4.21398 4.22991 4.23214 Alpha virt. eigenvalues -- 4.26734 4.30502 4.33277 4.35011 4.39177 Alpha virt. eigenvalues -- 4.41010 4.46311 4.48651 4.51187 4.52306 Alpha virt. eigenvalues -- 4.53414 4.55732 4.61787 4.72621 4.73295 Alpha virt. eigenvalues -- 4.76875 4.84418 4.95208 5.00301 5.35380 Alpha virt. eigenvalues -- 5.78219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326976 -0.000065 0.000000 -0.000361 -0.000022 -0.000002 2 F -0.000065 9.154412 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.144278 0.000000 -0.000000 -0.000000 4 O -0.000361 0.000018 0.000000 8.279957 -0.002243 0.002633 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.741019 0.275096 6 N -0.000002 -0.000001 -0.000000 0.002633 0.275096 6.829114 7 N -0.000000 -0.000000 0.000000 -0.000071 -0.082479 -0.068736 8 N -0.077887 -0.000000 0.000000 -0.012017 -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 -0.121111 0.460102 11 C -0.000000 0.000020 -0.000001 0.000871 0.374580 -0.105400 12 C 0.000761 -0.005360 0.000000 -0.056002 0.233642 -0.050298 13 C 0.001844 0.001143 -0.000034 0.217394 -0.052921 -0.001798 14 C -0.060035 -0.006936 0.000000 -0.049684 0.003730 -0.000007 15 C 0.001058 -0.000074 -0.000000 -0.004937 -0.000089 0.000000 16 C 0.292036 0.000245 -0.000000 -0.007425 0.000007 -0.000037 17 C 0.307079 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086329 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 -0.055500 0.003246 -0.050306 -0.003182 0.000033 27 C 0.000003 0.003009 -0.033400 -0.007678 0.000314 0.000043 28 C 0.000000 -0.000076 0.256317 0.000550 -0.000020 0.000001 29 C 0.000000 0.002991 -0.038937 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040087 0.003179 -0.000070 0.000003 0.000001 31 C -0.000013 0.251932 0.000135 0.002236 -0.000767 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005015 -0.046431 33 H -0.000000 -0.000040 -0.000001 0.000027 -0.043106 0.002947 34 H 0.000743 0.000002 0.000000 0.281712 -0.000789 0.002692 35 H -0.004971 0.014099 -0.000000 0.003379 -0.000034 -0.000002 36 H -0.028886 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 0.000127 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000756 0.012165 -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 0.012167 -0.000000 0.003198 -0.032684 0.002747 45 H -0.001817 0.000135 -0.000000 -0.002379 -0.034120 0.003804 46 H 0.000109 -0.000006 0.000000 0.011172 -0.000002 -0.000000 47 H 0.001226 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000218 0.000075 -0.000000 0.000064 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077887 -0.000000 -0.000000 -0.000000 0.000761 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005360 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000071 -0.012017 0.000000 0.000346 0.000871 -0.056002 5 N -0.082479 -0.000014 -0.000000 -0.121111 0.374580 0.233642 6 N -0.068736 -0.000029 -0.000000 0.460102 -0.105400 -0.050298 7 N 6.789042 0.000000 0.000000 0.447840 0.503019 0.005950 8 N 0.000000 7.000925 -0.000000 0.000000 -0.000003 -0.005056 9 N 0.000000 -0.000000 6.740436 -0.000000 -0.000000 0.000000 10 C 0.447840 0.000000 -0.000000 4.737430 -0.130311 0.008797 11 C 0.503019 -0.000003 -0.000000 -0.130311 4.730148 -0.035240 12 C 0.005950 -0.005056 0.000000 0.008797 -0.035240 5.068413 13 C 0.000044 -0.001691 -0.000000 0.000240 -0.004380 0.331312 14 C -0.000000 -0.061192 0.000000 0.000006 0.000119 -0.071273 15 C 0.000000 -0.003482 -0.000000 -0.000000 -0.000001 0.004880 16 C -0.000000 0.399791 0.000000 0.000001 -0.000010 -0.006650 17 C 0.000000 -0.110506 -0.000000 0.000000 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0.000003 0.000066 0.000300 0.004823 -0.003278 -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 -0.004043 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493192 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.526533 -0.021570 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021570 0.532515 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.552093 -0.027110 -0.027142 47 H 0.000000 -0.000001 -0.000003 -0.027110 0.548751 -0.026104 48 H -0.000001 -0.000003 -0.000003 -0.027142 -0.026104 0.556817 Mulliken charges: 1 1 S 0.326166 2 F -0.331828 3 F -0.333103 4 O -0.623207 5 N -0.259714 6 N -0.306469 7 N -0.526644 8 N -0.541559 9 N -0.532395 10 C 0.186308 11 C 0.262827 12 C -0.113828 13 C 0.311394 14 C -0.141039 15 C -0.372958 16 C 0.071121 17 C -0.414331 18 C 0.304985 19 C 0.273951 20 C 0.072138 21 C -0.164176 22 C -0.137982 23 C 0.057375 24 C -0.133978 25 C -0.150029 26 C -0.049160 27 C -0.216048 28 C 0.420620 29 C -0.216348 30 C -0.205680 31 C 0.368327 32 H 0.169518 33 H 0.185504 34 H 0.360517 35 H 0.152209 36 H 0.213536 37 H 0.160826 38 H 0.185523 39 H 0.184472 40 H 0.165524 41 H 0.186405 42 H 0.185177 43 H 0.189078 44 H 0.176255 45 H 0.167544 46 H 0.145267 47 H 0.147223 48 H 0.140686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326166 2 F -0.331828 3 F -0.333103 4 O -0.262690 5 N -0.259714 6 N -0.306469 7 N -0.526644 8 N -0.541559 9 N -0.532395 10 C 0.355826 11 C 0.448331 12 C 0.229971 13 C 0.311394 14 C 0.011170 15 C 0.060217 16 C 0.071121 17 C -0.200795 18 C 0.304985 19 C 0.273951 20 C 0.072138 21 C -0.003350 22 C 0.047541 23 C 0.057375 24 C 0.050494 25 C 0.015495 26 C -0.049160 27 C -0.029643 28 C 0.420620 29 C -0.031170 30 C -0.016601 31 C 0.368327 Electronic spatial extent (au): = 99961.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8721 Y= 1.2240 Z= -3.3573 Tot= 11.4443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6127 YY= -183.4730 ZZ= -237.2222 XY= -87.5735 XZ= -83.8325 YZ= -4.9175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8232 YY= 22.9630 ZZ= -30.7862 XY= -87.5735 XZ= -83.8325 YZ= -4.9175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -285.5313 YYY= -4891.1778 ZZZ= -3975.9724 XYY= -906.3882 XXY= -1656.1794 XXZ= -1198.0237 XZZ= -955.8566 YZZ= -1567.1271 YYZ= -1141.3188 XYZ= -509.4096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4035.4762 YYYY= -90185.7420 ZZZZ= -60106.9069 XXXY= -2115.6119 XXXZ= -2702.2660 YYYX= -10647.3441 YYYZ= -26032.9545 ZZZX= -12116.9659 ZZZY= -24204.3802 XXYY= -15893.4569 XXZZ= -10786.1009 YYZZ= -21414.6135 XXYZ= -8319.2231 YYXZ= -4458.2641 ZZXY= -5061.3078 N-N= 3.125193200368D+03 E-N=-1.045264050716D+04 KE= 1.783702262640D+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 0.001040709 -0.000624186 0.000708060 2 9 0.001457806 -0.000471802 -0.000705505 3 9 0.003118277 -0.000838385 -0.001733184 4 8 0.003258102 0.000002082 0.000706204 5 7 0.000950708 0.001699830 -0.002000197 6 7 0.000753694 0.001610163 -0.001387995 7 7 0.002643870 0.000096204 0.000961546 8 7 0.002033800 -0.000049162 -0.000805529 9 7 0.001149391 -0.000614312 0.000996828 10 6 0.002877953 -0.000065785 0.001811547 11 6 -0.005347549 -0.002461113 -0.000133556 12 6 -0.002832547 -0.000766377 -0.000026231 13 6 -0.002207884 0.000612691 -0.000928703 14 6 -0.000096433 0.000506348 0.000091928 15 6 0.000097014 0.000204439 -0.000185418 16 6 -0.001710191 0.000449866 0.000493915 17 6 -0.000300060 0.000054230 -0.000083979 18 6 -0.000467059 0.000297884 -0.000045265 19 6 -0.001979065 0.001143527 -0.001893423 20 6 -0.000476492 0.000128311 -0.000355676 21 6 -0.000997111 0.000330778 0.000998022 22 6 -0.000436910 -0.000112415 0.001470326 23 6 0.000008306 -0.000036425 0.000112939 24 6 0.001663565 -0.000407127 -0.000907703 25 6 0.000622363 -0.000119559 -0.000219671 26 6 -0.000229748 0.000216158 0.000552961 27 6 0.000592693 0.000260101 -0.000434274 28 6 -0.003794483 0.000953877 0.002197562 29 6 0.000488394 -0.000098135 -0.000347790 30 6 -0.000217078 0.000055113 -0.000007157 31 6 -0.001075883 0.000380444 0.000390684 32 1 0.000328122 0.000021961 0.000198060 33 1 -0.000121820 -0.000049800 0.000521662 34 1 -0.001410978 -0.001397224 0.000668372 35 1 0.000464535 -0.000429651 0.000124642 36 1 -0.000298164 0.000217158 -0.000035325 37 1 0.000442900 -0.000405368 0.000082980 38 1 -0.000485252 0.000221924 -0.000237201 39 1 -0.000156306 0.000080326 -0.000426119 40 1 0.000401369 -0.000222187 0.000120309 41 1 -0.000006861 -0.000220743 -0.000421864 42 1 -0.000351789 0.000112589 0.000021608 43 1 0.000302611 -0.000060599 -0.000160187 44 1 0.000667201 -0.000354969 0.000557342 45 1 -0.000390139 0.000215417 -0.000367371 46 1 -0.000001895 -0.000407344 0.000082403 47 1 0.000238539 0.000376205 0.000032104 48 1 -0.000210224 -0.000034959 -0.000052681 ------------------------------------------------------------------- Cartesian Forces: Max 0.005347549 RMS 0.001093822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004493334 RMS 0.000683597 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=-7.15631376D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06028920 RMS(Int)= 0.00072501 Iteration 2 RMS(Cart)= 0.00122060 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00048 0.00000 -0.00158 -0.00158 3.29935 R2 3.23871 -0.00101 0.00000 -0.00308 -0.00308 3.23563 R3 2.57217 -0.00167 0.00000 -0.00317 -0.00317 2.56900 R4 2.53766 0.00365 0.00000 0.00645 0.00645 2.54411 R5 2.65595 0.00250 0.00000 0.00559 0.00559 2.66154 R6 1.83638 0.00124 0.00000 0.00234 0.00234 1.83872 R7 2.56755 0.00169 0.00000 0.00285 0.00285 2.57040 R8 2.55514 -0.00270 0.00000 -0.00515 -0.00515 2.54999 R9 2.72712 0.00223 0.00000 0.00569 0.00569 2.73281 R10 2.50522 0.00018 0.00000 0.00033 0.00033 2.50555 R11 2.56785 0.00030 0.00000 0.00088 0.00088 2.56873 R12 2.49393 0.00449 0.00000 0.00739 0.00739 2.50132 R13 2.46688 0.00065 0.00000 0.00105 0.00105 2.46793 R14 2.60490 0.00051 0.00000 0.00112 0.00112 2.60602 R15 2.20826 0.00164 0.00000 0.00134 0.00134 2.20960 R16 2.04298 0.00038 0.00000 0.00107 0.00107 2.04405 R17 2.04577 -0.00032 0.00000 -0.00089 -0.00089 2.04487 R18 2.92980 0.00002 0.00000 0.00007 0.00007 2.92988 R19 2.06591 -0.00085 0.00000 -0.00246 -0.00246 2.06346 R20 2.06507 -0.00038 0.00000 -0.00109 -0.00109 2.06398 R21 2.95450 -0.00075 0.00000 -0.00282 -0.00282 2.95168 R22 2.87276 0.00072 0.00000 0.00237 0.00237 2.87513 R23 2.88876 -0.00004 0.00000 -0.00014 -0.00014 2.88862 R24 2.83457 -0.00011 0.00000 -0.00034 -0.00034 2.83423 R25 2.06894 -0.00064 0.00000 -0.00186 -0.00186 2.06708 R26 2.06403 0.00023 0.00000 0.00067 0.00067 2.06470 R27 2.06492 -0.00040 0.00000 -0.00116 -0.00116 2.06376 R28 2.06582 0.00004 0.00000 0.00011 0.00011 2.06593 R29 2.59845 0.00016 0.00000 0.00031 0.00031 2.59877 R30 2.04178 0.00009 0.00000 0.00024 0.00024 2.04202 R31 2.76611 -0.00032 0.00000 -0.00088 -0.00088 2.76523 R32 2.69325 -0.00133 0.00000 -0.00318 -0.00318 2.69007 R33 2.65173 0.00104 0.00000 0.00229 0.00229 2.65402 R34 2.65036 0.00126 0.00000 0.00277 0.00277 2.65313 R35 2.61437 -0.00035 0.00000 -0.00072 -0.00072 2.61364 R36 2.05268 -0.00048 0.00000 -0.00137 -0.00137 2.05131 R37 2.65268 0.00106 0.00000 0.00236 0.00236 2.65504 R38 2.05037 -0.00015 0.00000 -0.00041 -0.00041 2.04996 R39 2.65009 0.00089 0.00000 0.00198 0.00198 2.65207 R40 2.61732 -0.00047 0.00000 -0.00098 -0.00098 2.61634 R41 2.05041 -0.00002 0.00000 -0.00006 -0.00006 2.05035 R42 2.04970 -0.00005 0.00000 -0.00015 -0.00015 2.04954 R43 2.63728 0.00064 0.00000 0.00140 0.00140 2.63868 R44 2.63825 0.00008 0.00000 0.00022 0.00022 2.63846 R45 2.62122 -0.00017 0.00000 -0.00037 -0.00036 2.62085 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00023 0.00000 -0.00053 -0.00053 2.62110 R48 2.62815 -0.00023 0.00000 -0.00051 -0.00051 2.62764 R49 2.04820 -0.00002 0.00000 -0.00005 -0.00005 2.04816 R50 2.61789 0.00021 0.00000 0.00045 0.00045 2.61834 R51 2.04891 -0.00020 0.00000 -0.00057 -0.00057 2.04833 A1 1.55816 0.00032 0.00000 0.00085 0.00085 1.55900 A2 1.86458 -0.00124 0.00000 -0.00773 -0.00773 1.85684 A3 1.91419 -0.00059 0.00000 -0.00307 -0.00307 1.91112 A4 2.09560 0.00179 0.00000 0.00765 0.00765 2.10325 A5 2.26876 -0.00120 0.00000 -0.00430 -0.00430 2.26446 A6 1.77307 0.00236 0.00000 0.00878 0.00879 1.78186 A7 1.77867 0.00095 0.00000 0.00560 0.00560 1.78427 A8 1.95703 -0.00107 0.00000 -0.00380 -0.00379 1.95324 A9 2.02585 -0.00239 0.00000 -0.00991 -0.00991 2.01594 A10 2.11298 0.00118 0.00000 0.00488 0.00488 2.11786 A11 2.14433 0.00120 0.00000 0.00503 0.00503 2.14936 A12 1.93289 -0.00034 0.00000 -0.00136 -0.00136 1.93153 A13 2.14041 -0.00011 0.00000 -0.00109 -0.00109 2.13932 A14 2.20986 0.00045 0.00000 0.00241 0.00241 2.21227 A15 1.95561 -0.00073 0.00000 -0.00290 -0.00291 1.95270 A16 1.90850 -0.00023 0.00000 -0.00441 -0.00440 1.90410 A17 1.85688 0.00069 0.00000 0.00672 0.00672 1.86360 A18 1.92833 0.00060 0.00000 0.00244 0.00243 1.93076 A19 1.91797 0.00001 0.00000 0.00119 0.00119 1.91916 A20 1.89435 -0.00033 0.00000 -0.00297 -0.00297 1.89138 A21 1.91935 -0.00003 0.00000 -0.00309 -0.00312 1.91623 A22 1.92651 -0.00046 0.00000 -0.00537 -0.00541 1.92111 A23 1.86132 0.00046 0.00000 0.00718 0.00719 1.86851 A24 1.91467 -0.00025 0.00000 -0.00447 -0.00449 1.91018 A25 1.90861 -0.00013 0.00000 0.00119 0.00120 1.90981 A26 1.93274 0.00043 0.00000 0.00486 0.00487 1.93762 A27 1.93456 0.00048 0.00000 0.00145 0.00144 1.93600 A28 1.93186 -0.00108 0.00000 -0.00799 -0.00799 1.92386 A29 1.88346 0.00028 0.00000 0.00321 0.00322 1.88668 A30 1.92304 0.00040 0.00000 0.00096 0.00095 1.92399 A31 1.90527 -0.00038 0.00000 -0.00041 -0.00041 1.90485 A32 1.88435 0.00029 0.00000 0.00295 0.00296 1.88731 A33 1.92032 0.00039 0.00000 0.00315 0.00315 1.92346 A34 1.93721 -0.00042 0.00000 -0.00374 -0.00374 1.93346 A35 1.93096 0.00010 0.00000 0.00099 0.00098 1.93194 A36 1.89614 -0.00007 0.00000 -0.00117 -0.00117 1.89498 A37 1.88885 -0.00001 0.00000 0.00215 0.00214 1.89099 A38 1.88918 0.00001 0.00000 -0.00134 -0.00134 1.88784 A39 1.98562 0.00038 0.00000 0.00166 0.00166 1.98728 A40 2.12811 0.00094 0.00000 0.00370 0.00369 2.13179 A41 2.16943 -0.00132 0.00000 -0.00531 -0.00532 2.16412 A42 1.93292 -0.00022 0.00000 -0.00119 -0.00119 1.93173 A43 2.10565 -0.00024 0.00000 -0.00156 -0.00156 2.10409 A44 2.24442 0.00046 0.00000 0.00280 0.00280 2.24723 A45 1.99102 0.00059 0.00000 0.00248 0.00248 1.99350 A46 2.08855 -0.00019 0.00000 -0.00083 -0.00083 2.08771 A47 2.20357 -0.00039 0.00000 -0.00165 -0.00165 2.20193 A48 2.11664 -0.00038 0.00000 -0.00157 -0.00157 2.11507 A49 2.09737 -0.00014 0.00000 -0.00061 -0.00061 2.09676 A50 2.06917 0.00052 0.00000 0.00218 0.00218 2.07135 A51 2.11220 -0.00031 0.00000 -0.00126 -0.00126 2.11094 A52 2.09378 0.00048 0.00000 0.00268 0.00268 2.09646 A53 2.07712 -0.00017 0.00000 -0.00139 -0.00139 2.07573 A54 2.09435 -0.00057 0.00000 -0.00237 -0.00237 2.09199 A55 2.10291 -0.00030 0.00000 -0.00242 -0.00242 2.10049 A56 2.08591 0.00086 0.00000 0.00479 0.00479 2.09070 A57 2.09742 -0.00043 0.00000 -0.00180 -0.00180 2.09563 A58 2.10126 -0.00078 0.00000 -0.00319 -0.00319 2.09807 A59 2.08450 0.00120 0.00000 0.00498 0.00498 2.08949 A60 2.09621 -0.00088 0.00000 -0.00381 -0.00381 2.09240 A61 2.08583 0.00090 0.00000 0.00481 0.00481 2.09064 A62 2.10114 -0.00003 0.00000 -0.00100 -0.00100 2.10014 A63 2.10991 0.00003 0.00000 0.00028 0.00028 2.11019 A64 2.07752 0.00046 0.00000 0.00285 0.00285 2.08038 A65 2.09573 -0.00050 0.00000 -0.00313 -0.00313 2.09260 A66 2.10249 0.00076 0.00000 0.00302 0.00301 2.10550 A67 2.13634 -0.00011 0.00000 -0.00047 -0.00048 2.13586 A68 2.04355 -0.00065 0.00000 -0.00238 -0.00238 2.04117 A69 2.09396 0.00003 0.00000 0.00023 0.00023 2.09419 A70 2.08620 0.00033 0.00000 0.00209 0.00209 2.08828 A71 2.10293 -0.00036 0.00000 -0.00223 -0.00224 2.10069 A72 2.07306 -0.00060 0.00000 -0.00235 -0.00235 2.07070 A73 2.07489 0.00012 0.00000 0.00054 0.00053 2.07543 A74 2.13524 0.00048 0.00000 0.00181 0.00182 2.13705 A75 2.06458 -0.00032 0.00000 -0.00161 -0.00161 2.06297 A76 2.09634 0.00053 0.00000 0.00312 0.00312 2.09946 A77 2.12226 -0.00021 0.00000 -0.00151 -0.00151 2.12075 A78 2.08080 0.00006 0.00000 0.00025 0.00025 2.08106 A79 2.12232 -0.00032 0.00000 -0.00192 -0.00192 2.12041 A80 2.08005 0.00026 0.00000 0.00167 0.00167 2.08172 A81 2.08290 -0.00049 0.00000 -0.00200 -0.00200 2.08090 A82 2.05196 0.00009 0.00000 0.00030 0.00030 2.05226 A83 2.14824 0.00040 0.00000 0.00169 0.00169 2.14993 A84 3.13954 0.00012 0.00000 0.00669 0.00669 3.14623 A85 3.14417 -0.00012 0.00000 -0.00682 -0.00682 3.13734 D1 -0.00096 -0.00002 0.00000 -0.00163 -0.00163 -0.00259 D2 3.13321 0.00007 0.00000 0.00534 0.00536 3.13856 D3 0.00506 0.00000 0.00000 0.00054 0.00055 0.00561 D4 -3.11719 -0.00006 0.00000 -0.00213 -0.00212 -3.11931 D5 1.12709 0.00066 0.00000 0.04853 0.04854 1.17562 D6 -0.98783 0.00130 0.00000 0.05962 0.05961 -0.92822 D7 -3.08841 0.00076 0.00000 0.05243 0.05243 -3.03598 D8 0.01234 -0.00002 0.00000 -0.00200 -0.00201 0.01033 D9 3.06072 -0.00007 0.00000 0.00054 0.00055 3.06127 D10 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-0.00181 -0.00181 0.00574 D29 3.13945 -0.00003 0.00000 -0.00139 -0.00138 3.13807 D30 0.90846 0.00087 0.00000 0.07848 0.07848 0.98694 D31 3.03046 0.00011 0.00000 0.06693 0.06693 3.09740 D32 -1.12987 0.00041 0.00000 0.07087 0.07087 -1.05900 D33 3.04129 0.00049 0.00000 0.07254 0.07254 3.11382 D34 -1.11990 -0.00026 0.00000 0.06098 0.06099 -1.05891 D35 1.00296 0.00003 0.00000 0.06493 0.06493 1.06788 D36 -1.15199 0.00047 0.00000 0.07115 0.07114 -1.08085 D37 0.97001 -0.00029 0.00000 0.05959 0.05959 1.02961 D38 3.09286 0.00000 0.00000 0.06353 0.06353 -3.12679 D39 -1.00583 -0.00046 0.00000 -0.02847 -0.02846 -1.03429 D40 1.13346 -0.00036 0.00000 -0.03179 -0.03177 1.10169 D41 -3.09126 -0.00045 0.00000 -0.03082 -0.03081 -3.12207 D42 -3.12353 0.00004 0.00000 -0.01824 -0.01825 3.14141 D43 -0.98424 0.00014 0.00000 -0.02155 -0.02156 -1.00580 D44 1.07422 0.00005 0.00000 -0.02059 -0.02060 1.05362 D45 1.05134 0.00009 0.00000 -0.01993 -0.01993 1.03141 D46 -3.09256 0.00019 0.00000 -0.02324 -0.02324 -3.11580 D47 -1.03410 0.00010 0.00000 -0.02227 -0.02228 -1.05638 D48 -0.04534 0.00006 0.00000 0.01826 0.01827 -0.02708 D49 3.14061 0.00000 0.00000 0.01372 0.01373 -3.12885 D50 2.02936 0.00021 0.00000 0.01930 0.01930 2.04866 D51 -1.06787 0.00015 0.00000 0.01476 0.01476 -1.05311 D52 -2.14191 0.00009 0.00000 0.01761 0.01760 -2.12431 D53 1.04405 0.00003 0.00000 0.01307 0.01306 1.05711 D54 1.00940 -0.00022 0.00000 0.00347 0.00347 1.01287 D55 3.10872 -0.00033 0.00000 0.00166 0.00166 3.11038 D56 -1.07684 -0.00053 0.00000 -0.00183 -0.00183 -1.07868 D57 -1.13500 0.00054 0.00000 0.01197 0.01197 -1.12303 D58 0.96432 0.00043 0.00000 0.01016 0.01016 0.97448 D59 3.06194 0.00023 0.00000 0.00667 0.00667 3.06861 D60 3.08170 0.00017 0.00000 0.00805 0.00805 3.08975 D61 -1.10216 0.00006 0.00000 0.00623 0.00623 -1.09593 D62 0.99546 -0.00013 0.00000 0.00274 0.00274 0.99820 D63 2.32850 -0.00001 0.00000 0.01246 0.01246 2.34095 D64 -0.82132 0.00009 0.00000 0.02021 0.02020 -0.80112 D65 -1.80870 0.00014 0.00000 0.00950 0.00950 -1.79920 D66 1.32466 0.00025 0.00000 0.01725 0.01725 1.34191 D67 0.27058 0.00009 0.00000 0.01133 0.01134 0.28191 D68 -2.87924 0.00020 0.00000 0.01908 0.01908 -2.86016 D69 -0.00817 0.00001 0.00000 0.00055 0.00055 -0.00762 D70 -3.13931 0.00001 0.00000 0.00008 0.00008 -3.13923 D71 3.11213 0.00007 0.00000 0.00343 0.00343 3.11556 D72 -0.01901 0.00007 0.00000 0.00296 0.00296 -0.01605 D73 2.98821 0.00009 0.00000 0.00718 0.00718 2.99538 D74 -0.15642 0.00010 0.00000 0.00767 0.00767 -0.14875 D75 -0.16436 0.00010 0.00000 0.00769 0.00769 -0.15668 D76 2.97419 0.00011 0.00000 0.00818 0.00818 2.98238 D77 3.13187 0.00003 0.00000 0.00161 0.00161 3.13348 D78 -0.02384 0.00010 0.00000 0.00453 0.00453 -0.01930 D79 -0.00673 0.00002 0.00000 0.00113 0.00112 -0.00561 D80 3.12074 0.00009 0.00000 0.00405 0.00405 3.12479 D81 -3.13348 -0.00003 0.00000 -0.00149 -0.00149 -3.13497 D82 0.00167 -0.00004 0.00000 -0.00179 -0.00179 -0.00011 D83 0.00516 -0.00002 0.00000 -0.00102 -0.00102 0.00415 D84 3.14031 -0.00003 0.00000 -0.00131 -0.00131 3.13900 D85 0.00322 -0.00000 0.00000 -0.00019 -0.00019 0.00303 D86 3.13861 0.00002 0.00000 0.00066 0.00066 3.13927 D87 -3.12439 -0.00007 0.00000 -0.00312 -0.00312 -3.12750 D88 0.01101 -0.00005 0.00000 -0.00227 -0.00227 0.00874 D89 -3.14107 -0.00002 0.00000 -0.00098 -0.00098 3.14114 D90 0.00195 -0.00002 0.00000 -0.00086 -0.00086 0.00109 D91 0.00666 -0.00004 0.00000 -0.00180 -0.00180 0.00486 D92 -3.13351 -0.00003 0.00000 -0.00168 -0.00169 -3.13519 D93 3.13953 0.00002 0.00000 0.00109 0.00109 3.14062 D94 -0.00078 0.00004 0.00000 0.00205 0.00205 0.00128 D95 -0.00349 0.00002 0.00000 0.00097 0.00097 -0.00252 D96 3.13939 0.00004 0.00000 0.00193 0.00194 3.14133 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13520 0.00000 0.00000 0.00025 0.00025 -3.13495 D99 3.14018 -0.00002 0.00000 -0.00099 -0.00099 3.13919 D100 0.00510 -0.00002 0.00000 -0.00072 -0.00071 0.00438 D101 -3.09966 -0.00007 0.00000 -0.00426 -0.00427 -3.10393 D102 0.02650 0.00009 0.00000 0.00299 0.00300 0.02950 D103 -0.00013 -0.00001 0.00000 0.00007 0.00007 -0.00006 D104 3.12603 0.00015 0.00000 0.00733 0.00733 3.13336 D105 -0.02954 0.00010 0.00000 0.00493 0.00493 -0.02462 D106 3.09761 0.00009 0.00000 0.00411 0.00411 3.10172 D107 -3.12819 0.00001 0.00000 0.00041 0.00042 -3.12777 D108 -0.00103 0.00000 0.00000 -0.00041 -0.00040 -0.00144 D109 3.14122 -0.00002 0.00000 -0.00113 -0.00113 3.14009 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00019 0.00000 -0.00850 -0.00849 0.00672 D112 -3.12453 -0.00016 0.00000 -0.00711 -0.00710 -3.13163 D113 -3.14138 0.00003 0.00000 0.00114 0.00115 -3.14023 D114 -0.00175 0.00005 0.00000 0.00206 0.00206 0.00031 D115 -0.00164 -0.00000 0.00000 -0.00025 -0.00025 -0.00189 D116 3.13799 0.00001 0.00000 0.00067 0.00067 3.13866 D117 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00043 -0.00043 3.14007 D119 -3.13913 -0.00002 0.00000 -0.00102 -0.00101 -3.14014 D120 0.00091 -0.00003 0.00000 -0.00137 -0.00137 -0.00046 D121 3.12827 -0.00001 0.00000 -0.00041 -0.00041 3.12785 D122 0.00087 0.00001 0.00000 0.00042 0.00041 0.00129 D123 -0.01181 -0.00000 0.00000 -0.00006 -0.00006 -0.01188 D124 -3.13921 0.00002 0.00000 0.00076 0.00076 -3.13844 Item Value Threshold Converged? Maximum Force 0.004493 0.000002 NO RMS Force 0.000684 0.000001 NO Maximum Displacement 0.288821 0.000006 NO RMS Displacement 0.060486 0.000004 NO Predicted change in Energy=-3.799578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964621 7.982186 6.699267 2 9 0 -1.995237 10.836958 2.881763 3 9 0 2.372892 9.485676 -0.043556 4 8 0 1.080519 8.366926 4.441751 5 7 0 1.121549 11.162084 5.048074 6 7 0 2.188242 10.895954 5.848997 7 7 0 2.697625 12.529952 4.356229 8 7 0 -0.483481 7.349464 6.493544 9 7 0 3.731565 4.231896 12.036908 10 6 0 3.097462 11.746059 5.392268 11 6 0 1.450802 12.128493 4.165741 12 6 0 -0.084775 10.370415 5.144861 13 6 0 -0.057316 9.155359 4.182210 14 6 0 -1.353776 8.306699 4.378936 15 6 0 -1.361822 7.097473 3.443893 16 6 0 -1.469526 7.859829 5.805938 17 6 0 -2.183515 7.298167 8.060774 18 6 0 -0.865200 7.026641 7.778785 19 6 0 2.943974 4.707593 11.315380 20 6 0 0.110369 6.437191 8.696420 21 6 0 -0.187754 6.256433 10.056904 22 6 0 0.734534 5.690025 10.917996 23 6 0 1.991156 5.290529 10.432918 24 6 0 2.302601 5.470486 9.076381 25 6 0 1.370413 6.037079 8.223819 26 6 0 0.059398 9.648843 2.747751 27 6 0 1.173074 9.322309 1.971322 28 6 0 1.287024 9.816254 0.680387 29 6 0 0.326753 10.639514 0.111204 30 6 0 -0.787898 10.972869 0.872703 31 6 0 -0.900031 10.476613 2.161484 32 1 0 4.084386 11.803876 5.831172 33 1 0 0.755322 12.504231 3.426777 34 1 0 0.949552 7.977880 5.323930 35 1 0 -2.214044 8.942496 4.150424 36 1 0 -2.730002 7.120570 8.975919 37 1 0 -1.149022 6.571737 10.450447 38 1 0 0.494823 5.556925 11.967564 39 1 0 3.272798 5.162591 8.700689 40 1 0 1.608614 6.170561 7.174183 41 1 0 1.947646 8.689453 2.385384 42 1 0 0.452604 11.008033 -0.900259 43 1 0 -1.569914 11.613421 0.481482 44 1 0 -0.947346 11.006734 4.936556 45 1 0 -0.153311 10.025391 6.178877 46 1 0 -0.480214 6.477063 3.621699 47 1 0 -2.253964 6.488671 3.605504 48 1 0 -1.352287 7.417410 2.398556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864439 0.000000 3 F 8.730131 5.428075 0.000000 4 O 4.648394 4.242039 4.799980 0.000000 5 N 5.434609 3.809589 5.504626 2.860458 0.000000 6 N 5.980385 5.129274 6.061778 3.098931 1.360197 7 N 7.631057 5.202233 5.360148 4.466893 2.198574 8 N 2.568796 5.243375 7.446875 2.773298 4.381960 9 N 9.348475 12.658586 13.243331 9.045050 10.182509 10 C 7.254229 5.750190 5.931486 4.048467 2.088954 11 C 6.565560 3.897672 5.054989 3.789812 1.349395 12 C 4.051336 2.998190 5.808835 2.422033 1.446142 13 C 4.020489 2.876538 4.885910 1.408424 2.483221 14 C 2.843250 3.009188 5.902243 2.435850 3.837734 15 C 3.734855 3.834182 5.640381 2.927842 5.026091 16 C 1.745943 4.206004 7.184994 2.936134 4.265316 17 C 1.712223 6.275400 9.551241 4.989338 5.910132 18 C 2.546761 6.306848 8.815958 4.088763 5.339086 19 C 8.181867 11.536499 12.336192 8.006870 9.179369 20 C 3.978843 7.589583 9.528875 4.771508 6.054546 21 C 4.686463 8.702348 10.908905 6.131284 7.132184 22 C 6.060975 9.925906 11.715238 7.016214 8.034250 23 C 6.763497 10.182050 11.291656 6.796144 8.014232 24 C 6.301026 9.254390 9.964936 5.600237 7.072229 25 C 4.990012 7.931204 9.013727 4.451547 6.034315 26 C 5.247563 2.377204 3.629087 2.357039 2.951194 27 C 6.424166 3.627844 2.350742 2.650347 3.585224 28 C 7.593893 4.081804 1.346286 4.036217 4.573329 29 C 7.829247 3.620305 2.354141 4.948379 5.027670 30 C 6.901532 2.347862 3.611353 4.797918 4.595162 31 C 5.574600 1.359457 4.068929 3.684151 3.590134 32 H 8.065197 6.826109 6.543370 4.771408 3.131061 33 H 6.707910 3.262271 4.875595 4.272379 2.136373 34 H 4.148773 4.776012 5.754064 0.973011 3.200755 35 H 2.825272 2.290494 6.238950 3.357126 4.105913 36 H 2.445521 7.175664 10.629401 6.052450 6.826144 37 H 4.399672 8.728870 11.446354 6.655673 7.443951 38 H 6.753118 10.799580 12.776120 8.054627 8.926922 39 H 7.131704 9.685584 9.795954 5.763021 7.345977 40 H 4.941863 7.293002 7.979339 3.545291 5.447281 41 H 6.575726 4.517133 2.591246 2.254900 3.726427 42 H 8.864873 4.508312 2.595962 5.992227 5.987812 43 H 7.334298 2.558347 4.510951 5.766129 5.319910 44 H 4.040351 2.312807 6.175687 3.365361 2.077714 45 H 3.514108 3.862939 6.737333 2.700083 2.048427 46 H 4.231914 4.674557 5.534082 2.584561 5.152632 47 H 3.508132 4.415693 6.611012 3.917388 5.942717 48 H 4.627603 3.512860 4.911068 3.315836 5.211755 6 7 8 9 10 6 N 0.000000 7 N 2.271074 0.000000 8 N 4.486774 6.443990 0.000000 9 N 9.223977 11.354277 7.629858 0.000000 10 C 1.325881 1.359314 5.776332 10.050670 0.000000 11 C 2.212763 1.323640 5.656787 11.380395 2.088568 12 C 2.436926 3.609334 3.332275 9.987301 3.475664 13 C 3.293992 4.359800 2.963974 10.014609 4.257768 14 C 4.627225 5.852369 2.478967 10.055309 5.715729 15 C 5.728519 6.842755 3.183606 10.392017 6.729839 16 C 4.753860 6.424707 1.305970 8.890345 6.010931 17 C 6.078510 8.057341 2.312781 7.758855 7.402255 18 C 5.293314 7.395542 1.379046 6.860937 6.608408 19 C 8.291459 10.472811 6.478969 1.169269 9.200371 20 C 5.683832 7.915358 2.457146 5.397707 6.929951 21 C 6.699029 8.954336 3.738945 4.835310 7.917541 22 C 7.410109 9.679623 4.879864 3.515722 8.531860 23 C 7.243754 9.478106 5.087407 2.592781 8.264740 24 C 6.313857 8.501291 4.238380 3.512942 7.320335 25 C 5.469670 7.673144 2.855369 4.834601 6.602486 26 C 3.962951 4.224716 4.428637 11.362947 4.541103 27 C 4.306191 4.277968 5.204496 11.566079 4.613102 28 C 5.356536 4.781817 6.558394 12.889197 5.404041 29 C 6.037646 5.216802 7.226006 13.959682 6.065551 30 C 5.798864 5.168011 6.694444 13.802381 6.010018 31 C 4.828150 4.687882 5.359040 12.568698 5.294281 32 H 2.102380 2.150755 6.414510 9.796455 1.081665 33 H 3.241445 2.153389 6.124649 12.305443 3.150175 34 H 3.213286 4.971274 1.953583 8.175332 4.337898 35 H 5.106982 6.085777 3.320061 10.942424 6.133044 36 H 6.944083 8.947741 3.355806 7.711416 8.258149 37 H 7.142096 9.350749 4.087161 5.640199 8.389958 38 H 8.295165 10.554992 5.842532 3.498144 9.397533 39 H 6.494602 8.572232 4.874786 3.493855 7.370105 40 H 4.941804 7.040502 2.495986 5.649021 6.039707 41 H 4.113775 4.381339 4.958117 10.779801 4.439175 42 H 6.969753 5.914983 8.302391 14.967896 6.865556 43 H 6.591563 5.836573 7.450271 14.701036 6.776268 44 H 3.267527 3.992842 4.001875 10.872241 4.136997 45 H 2.519836 4.209834 2.714519 9.108972 3.761246 46 H 5.622109 6.875730 3.001430 9.674482 6.610371 47 H 6.647601 7.847222 3.495189 10.583391 7.711706 48 H 6.044928 6.809725 4.186689 11.353012 6.892008 11 12 13 14 15 11 C 0.000000 12 C 2.531307 0.000000 13 C 3.333799 1.550423 0.000000 14 C 4.745231 2.540851 1.561964 0.000000 15 C 5.808880 3.903369 2.545927 1.528593 0.000000 16 C 5.425870 2.942380 2.511818 1.499809 2.484360 17 C 7.191077 4.727151 4.797202 3.906601 4.693724 18 C 6.666847 4.327521 4.256697 3.665546 4.363822 19 C 10.412333 8.905963 8.925945 8.918434 9.285026 20 C 7.396941 5.303009 5.272064 4.927418 5.494758 21 C 8.477721 6.408089 6.552314 6.148375 6.768877 22 C 9.357342 7.477058 7.616192 7.346245 7.889096 23 C 9.291246 7.620910 7.629188 7.545631 7.959521 24 C 8.316791 6.720544 6.565091 6.593875 6.913755 25 C 7.319822 5.511384 5.300631 5.230249 5.606892 26 C 3.177320 2.507506 1.521453 2.541491 3.002327 27 C 3.573132 3.571003 2.535696 3.634974 3.680225 28 C 4.185805 4.703239 3.808779 4.788720 4.695223 29 C 4.463162 5.057615 4.350093 5.145846 5.148218 30 C 4.146244 4.371346 3.845767 4.440985 4.686053 31 C 3.503166 3.094586 2.557188 3.135522 3.643681 32 H 3.132858 4.461809 5.185308 6.626676 7.583568 33 H 1.082100 2.865441 3.527889 4.793139 5.806516 34 H 4.338231 2.612685 1.924518 2.511265 3.106783 35 H 4.856121 2.749844 2.167439 1.093854 2.151646 36 H 8.105321 5.677650 5.853483 4.942990 5.698751 37 H 8.782605 6.611491 6.867148 6.317852 7.029472 38 H 10.245382 8.369880 8.594494 8.280450 8.858521 39 H 8.509361 7.144133 6.888288 7.068815 7.270307 40 H 6.676270 4.962306 4.542714 4.599157 4.857748 41 H 3.904295 3.817209 2.732311 3.875582 3.821965 42 H 5.283577 6.102361 5.433591 6.199203 6.120153 43 H 4.792054 5.049535 4.693122 5.115786 5.404902 44 H 2.757465 1.091934 2.188328 2.786810 4.205015 45 H 3.323994 1.092212 2.180103 2.763115 4.184894 46 H 5.996955 4.199355 2.768806 2.164275 1.092591 47 H 6.771023 4.705628 3.502724 2.171120 1.092097 48 H 5.759736 4.227176 2.806927 2.170885 1.093243 16 17 18 19 20 16 C 0.000000 17 C 2.430952 0.000000 18 C 2.225205 1.375208 0.000000 19 C 7.731075 6.602626 5.691686 0.000000 20 C 3.588155 2.531250 1.463298 4.228448 0.000000 21 C 4.720649 3.008788 2.498395 3.713541 1.404445 22 C 5.974869 4.389174 3.768333 2.450451 2.425538 23 C 6.323493 5.204378 4.268170 1.423522 2.804927 24 C 5.534772 4.949455 3.760364 2.450812 2.425854 25 C 4.151363 3.774563 2.485006 3.715020 1.403977 26 C 3.858846 6.227724 5.748228 10.302475 6.760471 27 C 4.881236 7.241910 6.568963 10.570861 7.394605 28 C 6.139824 8.535544 7.924725 11.914150 8.778347 29 C 6.586597 8.981186 8.559521 12.944925 9.560977 30 C 5.873026 8.192651 7.954411 12.736956 9.087893 31 C 4.522602 6.822863 6.592237 11.482673 7.748757 32 H 6.811908 8.034869 7.149376 9.040704 7.266621 33 H 5.672815 7.563980 7.181230 11.305213 8.061891 34 H 2.469455 4.215261 3.197576 7.111256 3.801531 35 H 2.113575 4.242120 4.319130 9.791636 5.687313 36 H 3.490570 1.080592 2.217980 6.594659 2.934762 37 H 4.830462 2.703407 2.724935 4.579930 2.163511 38 H 6.864959 5.046625 4.642801 2.673022 3.409260 39 H 6.176108 5.894194 4.631157 2.674278 3.409631 40 H 3.768377 4.054353 2.686666 4.590531 2.152449 41 H 4.905663 7.156271 6.306015 9.828159 6.948198 42 H 7.653683 10.050489 9.639185 13.968690 10.635129 43 H 6.515317 8.743202 8.647878 13.617598 9.854030 44 H 3.306283 5.004230 4.891437 9.772970 6.011328 45 H 2.561477 3.886002 3.472606 8.015972 4.391211 46 H 2.767974 4.825021 4.210892 8.605162 5.109126 47 H 2.708750 4.528761 4.431066 9.467469 5.613390 48 H 3.437984 5.724148 5.416347 10.262101 6.539364 21 22 23 24 25 21 C 0.000000 22 C 1.383081 0.000000 23 C 2.412883 1.404989 0.000000 24 C 2.789445 2.428698 1.403416 0.000000 25 C 2.415823 2.789870 2.413043 1.384509 0.000000 26 C 8.061839 9.103897 9.043693 7.908362 6.689613 27 C 8.753746 9.665855 9.408672 8.160529 7.065790 28 C 10.137375 11.051680 10.774500 9.508408 8.437564 29 C 10.880857 11.893295 11.743920 10.535522 9.385422 30 C 10.341880 11.451381 11.463413 10.350253 9.113684 31 C 8.980808 10.112355 10.181898 9.117783 7.849604 32 H 8.178149 8.629974 8.245082 7.336074 6.807816 33 H 9.158764 10.126806 10.131673 9.153452 8.075519 34 H 5.163127 6.047651 5.865880 4.711545 3.514710 35 H 6.797594 8.066765 8.395850 7.531267 6.154862 36 H 2.894527 4.221508 5.268892 5.297165 4.307320 37 H 1.085509 2.131620 3.391536 3.874857 3.404598 38 H 2.146123 1.084791 2.159888 3.410934 3.874640 39 H 3.874433 3.411367 2.158610 1.085001 2.147371 40 H 3.397704 3.874412 3.397080 2.142448 1.084571 41 H 8.326568 9.125441 8.735982 7.433518 6.438603 42 H 11.960233 12.962709 12.786630 11.559423 10.430799 43 H 11.058769 12.219570 12.316300 11.251858 9.984232 44 H 7.025688 8.177636 8.456937 7.638740 6.393401 45 H 5.407894 6.484051 6.716735 5.930784 4.733936 46 H 6.445624 7.438480 7.342223 6.205708 4.979750 47 H 6.778179 7.939867 8.128356 7.192321 5.888028 48 H 7.832898 8.939772 8.958415 7.857612 6.576633 26 27 28 29 30 26 C 0.000000 27 C 1.396331 0.000000 28 C 2.410205 1.386896 0.000000 29 C 2.829185 2.431323 1.387028 0.000000 30 C 2.446786 2.788678 2.383285 1.390486 0.000000 31 C 1.396215 2.380408 2.722670 2.394824 1.385568 32 H 5.509281 5.434368 6.189221 6.942159 7.001153 33 H 3.016393 3.523847 3.879509 3.828036 3.354086 34 H 3.197060 3.619037 5.005597 5.885974 5.639336 35 H 2.763143 4.045406 5.006205 5.064663 4.110931 36 H 7.277567 8.315409 9.603075 10.015482 9.180091 37 H 8.382146 9.211586 10.579002 11.208241 10.546731 38 H 10.096452 10.703410 12.090072 12.900939 12.412645 39 H 8.117257 8.185137 9.482886 10.604486 10.560584 40 H 5.838819 6.098603 7.454118 8.455789 8.277323 41 H 2.148771 1.082550 2.147816 3.406160 3.871097 42 H 3.912798 3.406864 2.148263 1.083837 2.164135 43 H 3.413239 3.872054 3.381045 2.164011 1.083932 44 H 2.765550 4.015729 4.952234 5.004218 4.067120 45 H 3.458273 4.467341 5.687855 6.117537 5.427328 46 H 3.333941 3.681376 4.787969 5.504614 5.278628 47 H 4.009249 4.737578 5.671659 6.008305 5.452117 48 H 2.663473 3.191961 3.958853 4.293379 3.909993 31 32 33 34 35 31 C 0.000000 32 H 6.330296 0.000000 33 H 2.907301 4.165847 0.000000 34 H 4.434601 4.972196 4.911698 0.000000 35 H 2.834788 7.119173 4.693267 3.509407 0.000000 36 H 7.813343 8.846393 8.480818 5.254628 5.183727 37 H 9.166076 8.723620 9.388980 5.715105 6.815061 38 H 11.059301 9.463861 11.012628 7.085596 8.939112 39 H 9.402794 7.280074 9.383577 4.972507 8.068335 40 H 7.068418 6.298204 7.408545 2.669119 5.607089 41 H 3.369471 5.112607 4.130214 3.183957 4.527588 42 H 3.389145 7.689952 4.588408 6.940412 6.073455 43 H 2.136231 7.786306 3.856815 6.558519 4.583653 44 H 2.825649 5.172436 2.724153 3.594751 2.546292 45 H 4.111038 4.608903 3.813701 2.477810 3.087701 46 H 4.278420 7.354746 6.155592 2.682214 3.060078 47 H 4.452191 8.566194 6.728649 3.928517 2.513919 48 H 3.101525 7.783402 5.601340 3.764359 2.477409 36 37 38 39 40 36 H 0.000000 37 H 2.230458 0.000000 38 H 4.668449 2.456363 0.000000 39 H 6.320050 4.959823 4.306405 0.000000 40 H 4.792949 4.301094 4.959192 2.473001 0.000000 41 H 8.232674 8.894904 10.185362 7.353765 5.421472 42 H 11.080624 12.291641 13.974879 11.588826 9.483359 43 H 9.679203 11.179265 13.148169 11.516094 9.193476 44 H 5.881886 7.079044 9.011955 8.132178 5.910031 45 H 4.785474 5.582605 7.341401 6.461005 4.353703 46 H 5.843228 6.862074 8.452858 6.450509 4.132467 47 H 5.428375 6.934049 8.851442 7.633118 5.268412 48 H 6.726657 8.098730 9.921650 8.135877 5.755708 41 42 43 44 45 41 H 0.000000 42 H 4.290269 0.000000 43 H 4.954559 2.523149 0.000000 44 H 4.501027 6.002355 4.539090 0.000000 45 H 4.537547 7.172648 6.081850 1.771126 0.000000 46 H 3.509651 6.468999 6.118054 4.739723 4.385961 47 H 4.897515 6.931958 6.040736 4.887928 4.852152 48 H 3.536640 5.199268 4.618337 4.414597 4.746571 46 47 48 46 H 0.000000 47 H 1.773861 0.000000 48 H 1.772242 1.769831 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): 0.2364104 0.0723845 0.0650704 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 3127.3755119969 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.017361 -0.008914 0.012477 Rot= 1.000000 0.000388 0.000317 -0.000116 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3450. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1355 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3426 1018. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28909161 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 0.000910106 -0.000315213 -0.000418747 2 9 0.000266443 -0.000347671 -0.000026590 3 9 0.000935584 -0.000320826 -0.000542431 4 8 0.002387445 0.002132003 -0.002629301 5 7 0.002741364 0.000694381 0.000991776 6 7 -0.000154881 -0.001177742 0.001193581 7 7 0.000547158 0.001384731 -0.000761821 8 7 -0.000706494 -0.000824428 0.001219934 9 7 -0.000087865 -0.000207120 0.000213633 10 6 -0.002500333 -0.000208718 -0.001198334 11 6 0.000080682 -0.000287116 0.000539774 12 6 -0.000421292 -0.000231258 -0.000540788 13 6 -0.000523125 0.000175981 0.000109392 14 6 0.000611646 0.000048597 -0.000477945 15 6 -0.000157933 -0.000013151 -0.000079263 16 6 -0.002327931 0.001112139 0.000047419 17 6 0.000337063 -0.000024035 -0.000233660 18 6 0.000118355 -0.000217354 0.000805986 19 6 0.000382767 0.000319449 -0.000354914 20 6 0.000096771 -0.000054916 -0.000039902 21 6 -0.000104608 0.000076734 -0.000236093 22 6 0.000334046 -0.000162473 0.000054002 23 6 -0.000446287 -0.000052673 0.000228074 24 6 0.000332263 -0.000179885 0.000159513 25 6 -0.000390164 0.000236982 0.000095689 26 6 -0.000041706 -0.000623189 0.000216791 27 6 -0.000024190 -0.000095833 0.000225717 28 6 -0.001408275 0.000483402 0.001000211 29 6 0.000543431 -0.000135976 -0.000322448 30 6 -0.000096577 -0.000081559 0.000126621 31 6 -0.000612358 -0.000127839 0.000251263 32 1 -0.000246206 -0.000075204 -0.000089672 33 1 0.000267671 0.000211237 -0.000023631 34 1 -0.000609444 -0.001273438 0.000791190 35 1 -0.000155551 0.000121666 -0.000158731 36 1 -0.000002712 0.000075530 -0.000116048 37 1 0.000031924 -0.000062342 -0.000022593 38 1 0.000014477 0.000004712 -0.000083510 39 1 -0.000106752 0.000015683 0.000042922 40 1 0.000052603 -0.000127727 0.000076973 41 1 0.000070630 -0.000116212 0.000040310 42 1 -0.000120862 0.000035772 0.000043050 43 1 0.000031224 0.000003528 -0.000044660 44 1 0.000204577 0.000373535 -0.000031134 45 1 0.000069019 -0.000039266 -0.000170485 46 1 -0.000002374 -0.000026200 0.000019202 47 1 -0.000060135 -0.000103191 0.000006755 48 1 -0.000059196 0.000006492 0.000102918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002741364 RMS 0.000663133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344836 RMS 0.000538610 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= -2.24D-04 DEPred=-3.80D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4833D-01 Trust test= 5.90D-01 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00199 0.00310 0.00387 0.00534 0.00782 Eigenvalues --- 0.01024 0.01222 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 0.04200 0.04383 Eigenvalues --- 0.04717 0.05080 0.05370 0.05590 0.05633 Eigenvalues --- 0.05821 0.06536 0.07266 0.09466 0.12641 Eigenvalues --- 0.15438 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 --- 0.17134 0.17550 0.18383 0.21958 0.22070 Eigenvalues --- 0.22377 0.22853 0.23410 0.23503 0.23664 Eigenvalues --- 0.23847 0.24402 0.24495 0.24682 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26316 0.27589 0.29310 0.29553 Eigenvalues --- 0.30186 0.31546 0.33182 0.33910 0.34345 Eigenvalues --- 0.34443 0.34481 0.34487 0.34553 0.35066 Eigenvalues --- 0.35286 0.35393 0.35408 0.35441 0.35496 Eigenvalues --- 0.35533 0.35674 0.35697 0.35928 0.36071 Eigenvalues --- 0.36628 0.38528 0.41424 0.41683 0.42276 Eigenvalues --- 0.42976 0.43072 0.44125 0.45140 0.45277 Eigenvalues --- 0.46435 0.46648 0.46692 0.46925 0.47167 Eigenvalues --- 0.47666 0.48018 0.48361 0.48593 0.50917 Eigenvalues --- 0.52131 0.52972 0.53539 0.55549 0.58128 Eigenvalues --- 0.61414 0.63574 1.22199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.88330041D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.15063 -0.15063 Iteration 1 RMS(Cart)= 0.09249923 RMS(Int)= 0.00170650 Iteration 2 RMS(Cart)= 0.00294321 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29935 -0.00092 -0.00024 -0.00305 -0.00329 3.29607 R2 3.23563 0.00005 -0.00046 -0.00187 -0.00233 3.23330 R3 2.56900 -0.00032 -0.00048 -0.00233 -0.00280 2.56620 R4 2.54411 0.00113 0.00097 0.00528 0.00626 2.55037 R5 2.66154 0.00062 0.00084 0.00433 0.00517 2.66670 R6 1.83872 0.00131 0.00035 0.00320 0.00355 1.84228 R7 2.57040 -0.00106 0.00043 0.00023 0.00066 2.57106 R8 2.54999 0.00030 -0.00078 -0.00264 -0.00342 2.54657 R9 2.73281 0.00087 0.00086 0.00500 0.00585 2.73867 R10 2.50555 -0.00002 0.00005 0.00016 0.00021 2.50576 R11 2.56873 0.00009 0.00013 0.00064 0.00077 2.56951 R12 2.50132 -0.00085 0.00111 0.00340 0.00451 2.50583 R13 2.46793 0.00129 0.00016 0.00215 0.00231 2.47023 R14 2.60602 0.00038 0.00017 0.00127 0.00144 2.60746 R15 2.20960 0.00016 0.00020 0.00089 0.00109 2.21069 R16 2.04405 -0.00027 0.00016 0.00009 0.00025 2.04430 R17 2.04487 -0.00008 -0.00013 -0.00070 -0.00083 2.04404 R18 2.92988 0.00044 0.00001 0.00119 0.00121 2.93108 R19 2.06346 0.00006 -0.00037 -0.00133 -0.00170 2.06176 R20 2.06398 -0.00015 -0.00016 -0.00097 -0.00114 2.06284 R21 2.95168 0.00145 -0.00042 0.00232 0.00189 2.95358 R22 2.87513 -0.00138 0.00036 -0.00191 -0.00155 2.87357 R23 2.88862 0.00008 -0.00002 0.00012 0.00009 2.88872 R24 2.83423 0.00161 -0.00005 0.00343 0.00338 2.83761 R25 2.06708 0.00023 -0.00028 -0.00062 -0.00090 2.06618 R26 2.06470 0.00002 0.00010 0.00043 0.00054 2.06523 R27 2.06376 0.00011 -0.00017 -0.00046 -0.00063 2.06313 R28 2.06593 -0.00010 0.00002 -0.00014 -0.00012 2.06580 R29 2.59877 -0.00045 0.00005 -0.00055 -0.00051 2.59826 R30 2.04202 -0.00011 0.00004 -0.00008 -0.00004 2.04198 R31 2.76523 0.00023 -0.00013 -0.00006 -0.00019 2.76504 R32 2.69007 0.00006 -0.00048 -0.00178 -0.00226 2.68781 R33 2.65402 -0.00007 0.00034 0.00124 0.00159 2.65560 R34 2.65313 -0.00015 0.00042 0.00140 0.00182 2.65495 R35 2.61364 0.00027 -0.00011 -0.00002 -0.00012 2.61352 R36 2.05131 -0.00005 -0.00021 -0.00092 -0.00113 2.05019 R37 2.65504 -0.00025 0.00036 0.00099 0.00135 2.65639 R38 2.04996 -0.00008 -0.00006 -0.00042 -0.00048 2.04948 R39 2.65207 -0.00013 0.00030 0.00096 0.00126 2.65333 R40 2.61634 0.00028 -0.00015 -0.00016 -0.00031 2.61604 R41 2.05035 -0.00012 -0.00001 -0.00027 -0.00028 2.05007 R42 2.04954 -0.00008 -0.00002 -0.00026 -0.00028 2.04926 R43 2.63868 -0.00048 0.00021 0.00003 0.00024 2.63892 R44 2.63846 -0.00029 0.00003 -0.00035 -0.00032 2.63815 R45 2.62085 -0.00029 -0.00005 -0.00068 -0.00074 2.62012 R46 2.04572 0.00013 -0.00002 0.00021 0.00019 2.04591 R47 2.62110 -0.00012 -0.00008 -0.00048 -0.00056 2.62054 R48 2.62764 0.00027 -0.00008 0.00016 0.00008 2.62772 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00012 2.04803 R50 2.61834 0.00003 0.00007 0.00034 0.00041 2.61875 R51 2.04833 -0.00001 -0.00009 -0.00035 -0.00044 2.04790 A1 1.55900 0.00069 0.00013 0.00226 0.00239 1.56140 A2 1.85684 -0.00001 -0.00116 -0.00461 -0.00578 1.85107 A3 1.91112 0.00093 -0.00046 0.00089 0.00042 1.91154 A4 2.10325 -0.00015 0.00115 0.00432 0.00546 2.10871 A5 2.26446 -0.00076 -0.00065 -0.00455 -0.00521 2.25925 A6 1.78186 -0.00175 0.00132 -0.00024 0.00109 1.78294 A7 1.78427 -0.00153 0.00084 -0.00138 -0.00054 1.78373 A8 1.95324 0.00081 -0.00057 0.00054 -0.00003 1.95321 A9 2.01594 0.00199 -0.00149 0.00048 -0.00101 2.01493 A10 2.11786 -0.00105 0.00074 -0.00056 0.00018 2.11804 A11 2.14936 -0.00094 0.00076 0.00006 0.00081 2.15018 A12 1.93153 0.00037 -0.00021 0.00027 0.00006 1.93159 A13 2.13932 0.00015 -0.00016 0.00032 0.00014 2.13946 A14 2.21227 -0.00052 0.00036 -0.00067 -0.00032 2.21195 A15 1.95270 0.00143 -0.00044 0.00322 0.00278 1.95548 A16 1.90410 -0.00071 -0.00066 -0.00421 -0.00488 1.89922 A17 1.86360 -0.00044 0.00101 0.00119 0.00221 1.86580 A18 1.93076 0.00007 0.00037 0.00414 0.00450 1.93526 A19 1.91916 -0.00064 0.00018 -0.00293 -0.00275 1.91640 A20 1.89138 0.00024 -0.00045 -0.00169 -0.00213 1.88925 A21 1.91623 -0.00036 -0.00047 -0.00025 -0.00072 1.91551 A22 1.92111 0.00184 -0.00081 0.00879 0.00798 1.92908 A23 1.86851 -0.00107 0.00108 -0.00396 -0.00286 1.86565 A24 1.91018 -0.00053 -0.00068 -0.00253 -0.00321 1.90696 A25 1.90981 0.00129 0.00018 0.00318 0.00336 1.91317 A26 1.93762 -0.00117 0.00073 -0.00521 -0.00447 1.93314 A27 1.93600 -0.00057 0.00022 0.00295 0.00312 1.93911 A28 1.92386 0.00234 -0.00120 0.01075 0.00952 1.93339 A29 1.88668 -0.00074 0.00048 -0.00550 -0.00499 1.88169 A30 1.92399 -0.00076 0.00014 0.00200 0.00208 1.92608 A31 1.90485 0.00050 -0.00006 -0.00370 -0.00376 1.90109 A32 1.88731 -0.00080 0.00045 -0.00706 -0.00660 1.88070 A33 1.92346 0.00001 0.00047 0.00193 0.00240 1.92586 A34 1.93346 0.00006 -0.00056 -0.00199 -0.00256 1.93091 A35 1.93194 -0.00006 0.00015 0.00034 0.00049 1.93243 A36 1.89498 -0.00004 -0.00018 -0.00093 -0.00110 1.89388 A37 1.89099 0.00004 0.00032 0.00155 0.00187 1.89285 A38 1.88784 -0.00001 -0.00020 -0.00090 -0.00111 1.88674 A39 1.98728 -0.00104 0.00025 -0.00178 -0.00155 1.98573 A40 2.13179 -0.00090 0.00056 -0.00060 -0.00007 2.13172 A41 2.16412 0.00194 -0.00080 0.00238 0.00155 2.16567 A42 1.93173 0.00020 -0.00018 -0.00046 -0.00064 1.93109 A43 2.10409 -0.00018 -0.00024 -0.00144 -0.00167 2.10241 A44 2.24723 -0.00002 0.00042 0.00189 0.00231 2.24954 A45 1.99350 -0.00066 0.00037 -0.00054 -0.00017 1.99333 A46 2.08771 0.00054 -0.00013 0.00113 0.00100 2.08872 A47 2.20193 0.00012 -0.00025 -0.00060 -0.00084 2.20108 A48 2.11507 -0.00006 -0.00024 -0.00110 -0.00134 2.11373 A49 2.09676 0.00028 -0.00009 0.00045 0.00036 2.09712 A50 2.07135 -0.00022 0.00033 0.00065 0.00098 2.07233 A51 2.11094 0.00010 -0.00019 -0.00044 -0.00063 2.11031 A52 2.09646 -0.00004 0.00040 0.00147 0.00187 2.09833 A53 2.07573 -0.00006 -0.00021 -0.00101 -0.00122 2.07451 A54 2.09199 0.00006 -0.00036 -0.00124 -0.00160 2.09039 A55 2.10049 -0.00003 -0.00036 -0.00153 -0.00190 2.09859 A56 2.09070 -0.00003 0.00072 0.00277 0.00350 2.09419 A57 2.09563 0.00020 -0.00027 -0.00046 -0.00073 2.09490 A58 2.09807 -0.00012 -0.00048 -0.00222 -0.00270 2.09537 A59 2.08949 -0.00009 0.00075 0.00268 0.00343 2.09292 A60 2.09240 0.00001 -0.00057 -0.00224 -0.00281 2.08959 A61 2.09064 -0.00001 0.00072 0.00280 0.00353 2.09417 A62 2.10014 0.00000 -0.00015 -0.00056 -0.00072 2.09942 A63 2.11019 0.00013 0.00004 0.00060 0.00064 2.11083 A64 2.08038 0.00005 0.00043 0.00199 0.00241 2.08279 A65 2.09260 -0.00018 -0.00047 -0.00259 -0.00306 2.08954 A66 2.10550 -0.00032 0.00045 0.00097 0.00141 2.10691 A67 2.13586 -0.00014 -0.00007 -0.00056 -0.00065 2.13521 A68 2.04117 0.00046 -0.00036 -0.00010 -0.00046 2.04071 A69 2.09419 -0.00025 0.00003 -0.00083 -0.00079 2.09340 A70 2.08828 0.00012 0.00031 0.00168 0.00199 2.09027 A71 2.10069 0.00013 -0.00034 -0.00083 -0.00117 2.09952 A72 2.07070 -0.00022 -0.00035 -0.00205 -0.00240 2.06830 A73 2.07543 -0.00001 0.00008 0.00028 0.00036 2.07579 A74 2.13705 0.00023 0.00027 0.00176 0.00204 2.13909 A75 2.06297 -0.00014 -0.00024 -0.00124 -0.00149 2.06148 A76 2.09946 0.00020 0.00047 0.00258 0.00305 2.10251 A77 2.12075 -0.00006 -0.00023 -0.00133 -0.00156 2.11919 A78 2.08106 -0.00007 0.00004 0.00008 0.00012 2.08118 A79 2.12041 -0.00002 -0.00029 -0.00136 -0.00165 2.11876 A80 2.08172 0.00009 0.00025 0.00128 0.00153 2.08325 A81 2.08090 -0.00021 -0.00030 -0.00179 -0.00209 2.07881 A82 2.05226 0.00045 0.00005 0.00149 0.00154 2.05380 A83 2.14993 -0.00024 0.00025 0.00032 0.00058 2.15050 A84 3.14623 -0.00044 0.00101 -0.01405 -0.01304 3.13318 A85 3.13734 0.00031 -0.00103 0.00868 0.00765 3.14500 D1 -0.00259 0.00011 -0.00025 0.00531 0.00506 0.00247 D2 3.13856 -0.00019 0.00081 -0.00733 -0.00651 3.13205 D3 0.00561 -0.00008 0.00008 -0.00380 -0.00372 0.00189 D4 -3.11931 -0.00004 -0.00032 -0.00344 -0.00376 -3.12307 D5 1.17562 0.00041 0.00731 0.05604 0.06336 1.23898 D6 -0.92822 0.00013 0.00898 0.05376 0.06274 -0.86549 D7 -3.03598 0.00114 0.00790 0.05742 0.06532 -2.97066 D8 0.01033 -0.00002 -0.00030 -0.00261 -0.00292 0.00741 D9 3.06127 0.00004 0.00008 0.00388 0.00399 3.06526 D10 -0.01143 -0.00007 0.00059 0.00155 0.00214 -0.00929 D11 -3.14083 0.00007 0.00127 0.00802 0.00928 -3.13154 D12 -3.05140 -0.00019 0.00003 -0.00638 -0.00633 -3.05773 D13 0.10238 -0.00005 0.00071 0.00010 0.00082 0.10320 D14 -1.58228 0.00035 0.00121 0.01512 0.01632 -1.56596 D15 2.55879 -0.00021 0.00151 0.01066 0.01217 2.57096 D16 0.51824 0.00011 0.00182 0.01417 0.01599 0.53423 D17 1.44809 0.00052 0.00173 0.02355 0.02528 1.47337 D18 -0.69402 -0.00003 0.00202 0.01910 0.02112 -0.67290 D19 -2.73457 0.00029 0.00234 0.02260 0.02495 -2.70963 D20 -0.00637 0.00008 -0.00006 0.00298 0.00293 -0.00345 D21 3.12780 0.00001 0.00002 0.00070 0.00072 3.12852 D22 -0.00012 -0.00012 0.00039 -0.00210 -0.00172 -0.00184 D23 -3.13415 -0.00004 0.00032 0.00022 0.00054 -3.13361 D24 0.00692 0.00010 -0.00057 0.00025 -0.00032 0.00660 D25 3.13569 -0.00005 -0.00128 -0.00655 -0.00783 3.12786 D26 -0.00122 -0.00011 0.00034 -0.00524 -0.00490 -0.00611 D27 3.14082 0.00020 -0.00075 0.00768 0.00694 -3.13543 D28 0.00574 0.00004 -0.00027 0.00223 0.00196 0.00770 D29 3.13807 0.00002 -0.00021 0.00106 0.00085 3.13892 D30 0.98694 -0.00096 0.01182 0.01422 0.02604 1.01298 D31 3.09740 0.00075 0.01008 0.02332 0.03340 3.13079 D32 -1.05900 -0.00021 0.01068 0.01729 0.02796 -1.03104 D33 3.11382 -0.00083 0.01093 0.01398 0.02491 3.13873 D34 -1.05891 0.00089 0.00919 0.02308 0.03227 -1.02664 D35 1.06788 -0.00008 0.00978 0.01705 0.02683 1.09471 D36 -1.08085 -0.00089 0.01072 0.01262 0.02333 -1.05751 D37 1.02961 0.00082 0.00898 0.02172 0.03069 1.06030 D38 -3.12679 -0.00015 0.00957 0.01569 0.02526 -3.10153 D39 -1.03429 0.00062 -0.00429 0.07138 0.06708 -0.96721 D40 1.10169 0.00087 -0.00479 0.08329 0.07853 1.18021 D41 -3.12207 0.00080 -0.00464 0.07760 0.07296 -3.04911 D42 3.14141 0.00025 -0.00275 0.06777 0.06501 -3.07677 D43 -1.00580 0.00050 -0.00325 0.07968 0.07645 -0.92935 D44 1.05362 0.00043 -0.00310 0.07399 0.07089 1.12451 D45 1.03141 -0.00026 -0.00300 0.06880 0.06578 1.09719 D46 -3.11580 -0.00001 -0.00350 0.08072 0.07723 -3.03858 D47 -1.05638 -0.00008 -0.00336 0.07503 0.07166 -0.98471 D48 -0.02708 0.00025 0.00275 -0.01638 -0.01362 -0.04070 D49 -3.12885 0.00009 0.00207 -0.02609 -0.02402 3.13032 D50 2.04866 -0.00009 0.00291 -0.01721 -0.01430 2.03437 D51 -1.05311 -0.00025 0.00222 -0.02691 -0.02469 -1.07779 D52 -2.12431 -0.00066 0.00265 -0.02161 -0.01897 -2.14327 D53 1.05711 -0.00081 0.00197 -0.03132 -0.02936 1.02775 D54 1.01287 0.00099 0.00052 0.01054 0.01106 1.02393 D55 3.11038 0.00099 0.00025 0.00935 0.00960 3.11998 D56 -1.07868 0.00098 -0.00028 0.00713 0.00686 -1.07182 D57 -1.12303 -0.00107 0.00180 -0.00647 -0.00466 -1.12769 D58 0.97448 -0.00107 0.00153 -0.00765 -0.00612 0.96836 D59 3.06861 -0.00109 0.00100 -0.00987 -0.00886 3.05975 D60 3.08975 0.00006 0.00121 0.00323 0.00444 3.09419 D61 -1.09593 0.00005 0.00094 0.00204 0.00298 -1.09295 D62 0.99820 0.00004 0.00041 -0.00018 0.00024 0.99843 D63 2.34095 -0.00009 0.00188 -0.00134 0.00052 2.34148 D64 -0.80112 -0.00042 0.00304 -0.01529 -0.01227 -0.81339 D65 -1.79920 0.00026 0.00143 0.01100 0.01244 -1.78676 D66 1.34191 -0.00007 0.00260 -0.00295 -0.00035 1.34156 D67 0.28191 -0.00005 0.00171 0.00339 0.00510 0.28702 D68 -2.86016 -0.00039 0.00287 -0.01056 -0.00769 -2.86785 D69 -0.00762 0.00004 0.00008 0.00179 0.00187 -0.00574 D70 -3.13923 0.00007 0.00001 0.00304 0.00305 -3.13618 D71 3.11556 -0.00000 0.00052 0.00135 0.00187 3.11743 D72 -0.01605 0.00002 0.00045 0.00260 0.00305 -0.01301 D73 2.99538 0.00005 0.00108 0.00653 0.00761 3.00299 D74 -0.14875 0.00003 0.00116 0.00626 0.00742 -0.14133 D75 -0.15668 0.00001 0.00116 0.00521 0.00637 -0.15031 D76 2.98238 -0.00000 0.00123 0.00494 0.00617 2.98855 D77 3.13348 0.00001 0.00024 0.00143 0.00167 3.13515 D78 -0.01930 0.00002 0.00068 0.00336 0.00404 -0.01526 D79 -0.00561 0.00003 0.00017 0.00169 0.00186 -0.00375 D80 3.12479 0.00004 0.00061 0.00362 0.00423 3.12903 D81 -3.13497 -0.00001 -0.00023 -0.00125 -0.00147 -3.13644 D82 -0.00011 -0.00004 -0.00027 -0.00232 -0.00259 -0.00271 D83 0.00415 -0.00003 -0.00015 -0.00151 -0.00166 0.00248 D84 3.13900 -0.00005 -0.00020 -0.00259 -0.00278 3.13622 D85 0.00303 -0.00001 -0.00003 -0.00031 -0.00034 0.00269 D86 3.13927 -0.00001 0.00010 0.00007 0.00017 3.13944 D87 -3.12750 -0.00001 -0.00047 -0.00224 -0.00271 -3.13021 D88 0.00874 -0.00002 -0.00034 -0.00185 -0.00219 0.00655 D89 3.14114 -0.00002 -0.00015 -0.00135 -0.00149 3.13964 D90 0.00109 -0.00002 -0.00013 -0.00127 -0.00140 -0.00031 D91 0.00486 -0.00002 -0.00027 -0.00172 -0.00199 0.00287 D92 -3.13519 -0.00002 -0.00025 -0.00164 -0.00189 -3.13708 D93 3.14062 0.00003 0.00016 0.00152 0.00168 -3.14089 D94 0.00128 0.00003 0.00031 0.00212 0.00243 0.00370 D95 -0.00252 0.00002 0.00015 0.00144 0.00159 -0.00093 D96 3.14133 0.00002 0.00029 0.00204 0.00233 -3.13953 D97 -0.00014 -0.00000 -0.00000 -0.00004 -0.00004 -0.00018 D98 -3.13495 0.00003 0.00004 0.00102 0.00106 -3.13389 D99 3.13919 -0.00000 -0.00015 -0.00064 -0.00079 3.13840 D100 0.00438 0.00003 -0.00011 0.00043 0.00032 0.00470 D101 -3.10393 -0.00003 -0.00064 -0.00450 -0.00515 -3.10908 D102 0.02950 -0.00005 0.00045 -0.00125 -0.00080 0.02870 D103 -0.00006 0.00011 0.00001 0.00468 0.00469 0.00462 D104 3.13336 0.00008 0.00110 0.00793 0.00904 -3.14078 D105 -0.02462 -0.00003 0.00074 0.00332 0.00405 -0.02056 D106 3.10172 0.00006 0.00062 0.00558 0.00619 3.10791 D107 -3.12777 -0.00017 0.00006 -0.00607 -0.00601 -3.13378 D108 -0.00144 -0.00008 -0.00006 -0.00381 -0.00387 -0.00531 D109 3.14009 -0.00004 -0.00017 -0.00213 -0.00230 3.13779 D110 0.00173 -0.00007 0.00004 -0.00244 -0.00240 -0.00067 D111 0.00672 -0.00001 -0.00128 -0.00542 -0.00669 0.00003 D112 -3.13163 -0.00004 -0.00107 -0.00573 -0.00679 -3.13842 D113 -3.14023 -0.00005 0.00017 -0.00130 -0.00113 -3.14136 D114 0.00031 0.00000 0.00031 0.00121 0.00153 0.00184 D115 -0.00189 -0.00002 -0.00004 -0.00099 -0.00103 -0.00291 D116 3.13866 0.00003 0.00010 0.00152 0.00162 3.14028 D117 0.00039 0.00005 -0.00001 0.00195 0.00193 0.00232 D118 3.14007 0.00006 -0.00007 0.00203 0.00196 -3.14115 D119 -3.14014 0.00000 -0.00015 -0.00060 -0.00075 -3.14089 D120 -0.00046 0.00001 -0.00021 -0.00051 -0.00072 -0.00117 D121 3.12785 0.00008 -0.00006 0.00269 0.00263 3.13048 D122 0.00129 -0.00001 0.00006 0.00049 0.00055 0.00184 D123 -0.01188 0.00008 -0.00001 0.00261 0.00260 -0.00927 D124 -3.13844 -0.00001 0.00011 0.00041 0.00053 -3.13792 Item Value Threshold Converged? Maximum Force 0.002345 0.000002 NO RMS Force 0.000539 0.000001 NO Maximum Displacement 0.329196 0.000006 NO RMS Displacement 0.092577 0.000004 NO Predicted change in Energy=-3.160607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.941656 7.971846 6.651282 2 9 0 -2.008099 10.797093 2.969507 3 9 0 2.290599 9.641598 -0.137342 4 8 0 1.149932 8.318725 4.331781 5 7 0 1.191635 11.111422 5.033804 6 7 0 2.316419 10.829039 5.745287 7 7 0 2.684623 12.562089 4.324914 8 7 0 -0.460493 7.332164 6.496705 9 7 0 3.628597 4.267273 12.164211 10 6 0 3.173289 11.728461 5.281533 11 6 0 1.435443 12.136880 4.194172 12 6 0 0.005837 10.288137 5.161788 13 6 0 -0.000474 9.114896 4.147265 14 6 0 -1.294987 8.263296 4.351903 15 6 0 -1.300533 7.040999 3.433910 16 6 0 -1.432947 7.840101 5.786013 17 6 0 -2.187764 7.304981 8.034909 18 6 0 -0.865905 7.025814 7.779538 19 6 0 2.867492 4.740233 11.412169 20 6 0 0.089998 6.442946 8.721589 21 6 0 -0.238751 6.272095 10.077155 22 6 0 0.665168 5.713745 10.962540 23 6 0 1.932756 5.312888 10.505885 24 6 0 2.275459 5.480371 9.154608 25 6 0 1.360708 6.039260 8.278657 26 6 0 0.064939 9.664390 2.730898 27 6 0 1.157705 9.385548 1.907366 28 6 0 1.219159 9.926524 0.632231 29 6 0 0.226237 10.749098 0.121840 30 6 0 -0.869903 11.031707 0.929414 31 6 0 -0.929865 10.489633 2.203367 32 1 0 4.186164 11.786946 5.656969 33 1 0 0.680335 12.540836 3.533403 34 1 0 1.020043 7.848711 5.175955 35 1 0 -2.153104 8.894907 4.106596 36 1 0 -2.752515 7.142580 8.941724 37 1 0 -1.208910 6.586068 10.447624 38 1 0 0.400743 5.588785 12.006897 39 1 0 3.252696 5.169652 8.800536 40 1 0 1.622807 6.161986 7.233565 41 1 0 1.955539 8.749827 2.269930 42 1 0 0.309620 11.154634 -0.879735 43 1 0 -1.676486 11.667784 0.584103 44 1 0 -0.875569 10.918182 5.033228 45 1 0 0.000078 9.896110 6.180559 46 1 0 -0.424400 6.416891 3.626929 47 1 0 -2.197139 6.440237 3.598611 48 1 0 -1.283880 7.345620 2.384165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.733816 0.000000 3 F 8.732123 5.428305 0.000000 4 O 4.716089 4.239253 4.798351 0.000000 5 N 5.436659 3.820789 5.487154 2.879884 0.000000 6 N 6.052415 5.138816 6.001334 3.108114 1.360546 7 N 7.624783 5.193647 5.347546 4.512367 2.199084 8 N 2.566954 5.180920 7.544042 2.872919 4.376345 9 N 9.342616 12.607675 13.490805 9.159967 10.179580 10 C 7.306225 5.749756 5.873530 4.077046 2.090229 11 C 6.522568 3.892662 5.071463 3.831287 1.347587 12 C 4.033795 3.020111 5.806801 2.424139 1.449240 13 C 4.028302 2.871839 4.887155 1.411159 2.488612 14 C 2.843168 2.973160 5.908423 2.445630 3.841888 15 C 3.729778 3.850268 5.693258 2.905776 5.033776 16 C 1.744204 4.123992 7.224703 3.002522 4.260961 17 C 1.710990 6.155113 9.607351 5.087341 5.908972 18 C 2.544932 6.218002 8.915314 4.197886 5.335233 19 C 8.176526 11.477608 12.559753 8.117112 9.169737 20 C 3.976761 7.513125 9.672367 4.890033 6.050457 21 C 4.683103 8.609579 11.049304 6.255114 7.134457 22 C 6.057651 9.842527 11.886018 7.140579 8.035047 23 C 6.759283 10.119477 11.495393 6.911398 8.007241 24 C 6.300189 9.212594 10.181178 5.708128 7.061475 25 C 4.989346 7.884980 9.201662 4.562699 6.023660 26 C 5.222425 2.374329 3.630549 2.356024 2.943929 27 C 6.427134 3.625317 2.351561 2.648766 3.571332 28 C 7.573778 4.078719 1.349596 4.034412 4.558354 29 C 7.770603 3.619913 2.356974 4.948083 5.019030 30 C 6.811364 2.347874 3.613744 4.797511 4.593726 31 C 5.492768 1.357974 4.070561 3.683550 3.591484 32 H 8.145518 6.824306 6.462951 4.796185 3.132390 33 H 6.611782 3.253659 4.947009 4.322517 2.134446 34 H 4.229280 4.767705 5.749772 0.974891 3.270310 35 H 2.819446 2.220881 6.189916 3.360467 4.118244 36 H 2.443272 7.041093 10.682112 6.153372 6.824944 37 H 4.397159 8.619378 11.559600 6.780101 7.453247 38 H 6.747831 10.705298 12.941383 8.180542 8.930232 39 H 7.130328 9.661519 10.040398 5.857307 7.330816 40 H 4.944590 7.269793 8.178259 3.646297 5.433394 41 H 6.616949 4.515655 2.588915 2.255234 3.714792 42 H 8.798701 4.507363 2.600905 5.992362 5.979111 43 H 7.216042 2.560903 4.512613 5.766275 5.323110 44 H 3.945593 2.357166 6.195893 3.369252 2.076217 45 H 3.546571 3.892993 6.725113 2.688548 2.052276 46 H 4.230978 4.703879 5.651521 2.567549 5.160377 47 H 3.495558 4.406098 6.659268 3.907574 5.946725 48 H 4.620461 3.574882 4.940285 3.265514 5.227813 6 7 8 9 10 6 N 0.000000 7 N 2.270791 0.000000 8 N 4.528135 6.477695 0.000000 9 N 9.272603 11.452058 7.631176 0.000000 10 C 1.325992 1.359724 5.831676 10.161097 0.000000 11 C 2.211905 1.326026 5.655221 11.413245 2.090280 12 C 2.443734 3.612078 3.276773 9.920137 3.481613 13 C 3.295444 4.373149 2.984898 10.046941 4.264980 14 C 4.644008 5.858126 2.482651 10.061910 5.730364 15 C 5.724862 6.867152 3.189224 10.402309 6.738033 16 C 4.795118 6.433223 1.307191 8.891891 6.049071 17 C 6.160277 8.071021 2.313066 7.752990 7.475904 18 C 5.360026 7.429065 1.379808 6.858240 6.683562 19 C 8.336114 10.556706 6.477298 1.169846 9.301265 20 C 5.749186 7.969111 2.458426 5.395080 7.019782 21 C 6.786731 9.011016 3.740660 4.830269 8.025705 22 C 7.490834 9.748645 4.881606 3.509731 8.645306 23 C 7.296465 9.556182 5.087105 2.592149 8.366143 24 C 6.342981 8.581613 4.240168 3.515721 7.405771 25 C 5.502121 7.741585 2.857224 4.835368 6.680959 26 C 3.938541 4.219038 4.460566 11.437479 4.519731 27 C 4.260977 4.273924 5.281759 11.726249 4.575678 28 C 5.306774 4.767566 6.629026 13.069777 5.355521 29 C 5.999867 5.195808 7.265392 14.092864 6.022184 30 C 5.778093 5.148412 6.696936 13.864153 5.981121 31 C 4.816508 4.675527 5.350015 12.598244 5.276900 32 H 2.102697 2.151707 6.491661 9.959948 1.081799 33 H 3.240286 2.155020 6.100238 12.314014 3.151306 34 H 3.299558 5.070603 2.050168 8.274478 4.438476 35 H 5.138366 6.074494 3.319595 10.943866 6.146541 36 H 7.035715 8.958151 3.356699 7.705220 8.339212 37 H 7.248636 9.400000 4.089811 5.632491 8.505079 38 H 8.386766 10.623367 5.843229 3.491445 9.519094 39 H 6.499217 8.660370 4.875641 3.502841 7.443632 40 H 4.947469 7.109783 2.500484 5.650168 6.099186 41 H 4.065890 4.391794 5.070759 10.990414 4.407372 42 H 6.929947 5.891514 8.343633 15.119387 6.818438 43 H 6.579103 5.814870 7.432031 14.731272 6.752025 44 H 3.271661 3.984860 3.895327 10.741183 4.136601 45 H 2.534809 4.213982 2.624098 8.980760 3.772934 46 H 5.609508 6.922186 3.012415 9.691895 6.625244 47 H 6.651466 7.863598 3.494340 10.584444 7.722631 48 H 6.032703 6.835720 4.194178 11.369167 6.889876 11 12 13 14 15 11 C 0.000000 12 C 2.529408 0.000000 13 C 3.346108 1.551061 0.000000 14 C 4.741812 2.539298 1.562967 0.000000 15 C 5.833657 3.903340 2.549525 1.528643 0.000000 16 C 5.405916 2.907342 2.522415 1.501599 2.487667 17 C 7.157243 4.686781 4.813918 3.908957 4.693192 18 C 6.653874 4.272622 4.278626 3.669353 4.367335 19 C 10.433630 8.833774 8.952192 8.921073 9.290779 20 C 7.397879 5.240683 5.298296 4.932140 5.500072 21 C 8.473967 6.352106 6.580417 6.152968 6.771358 22 C 9.362734 7.416771 7.645840 7.351389 7.893405 23 C 9.308700 7.551522 7.656676 7.549484 7.965761 24 C 8.343900 6.648941 6.592657 6.599904 6.924570 25 C 7.339590 5.440911 5.327359 5.236263 5.617585 26 C 3.183183 2.510334 1.520630 2.537739 3.039888 27 C 3.588377 3.568296 2.536095 3.640180 3.724269 28 C 4.197603 4.703169 3.808111 4.787820 4.745999 29 C 4.469005 5.065781 4.350409 5.136805 5.201041 30 C 4.146646 4.385522 3.845080 4.422469 4.731140 31 C 3.503057 3.109404 2.555857 3.115461 3.680313 32 H 3.135075 4.468419 5.191049 6.645474 7.587479 33 H 1.081658 2.860287 3.546462 4.782174 5.846532 34 H 4.418692 2.641896 1.924287 2.492048 3.012008 35 H 4.836913 2.777687 2.164224 1.093377 2.148571 36 H 8.063577 5.638346 5.869463 4.944375 5.696892 37 H 8.769822 6.566657 6.895638 6.322841 7.029050 38 H 10.246308 8.312363 8.623703 8.284168 8.859987 39 H 8.547705 7.069757 6.913826 7.074064 7.282479 40 H 6.706144 4.892032 4.569460 4.607928 4.874009 41 H 3.930055 3.811900 2.735626 3.890661 3.857064 42 H 5.289311 6.110900 5.433913 6.189074 6.174311 43 H 4.789233 5.068415 4.692800 5.092386 5.447006 44 H 2.744089 1.091036 2.191475 2.772821 4.215561 45 H 3.320701 1.091610 2.178205 2.772590 4.169811 46 H 6.041444 4.186579 2.780233 2.166268 1.092874 47 H 6.782483 4.701378 3.504306 2.169071 1.091762 48 H 5.798880 4.246995 2.808201 2.171231 1.093177 16 17 18 19 20 16 C 0.000000 17 C 2.431796 0.000000 18 C 2.226823 1.374939 0.000000 19 C 7.730238 6.598441 5.688422 0.000000 20 C 3.590126 2.530382 1.463197 4.225272 0.000000 21 C 4.722144 3.006039 2.498091 3.711821 1.405285 22 C 5.976613 4.386601 3.767918 2.449515 2.425781 23 C 6.323918 5.201234 4.266097 1.422328 2.802945 24 C 5.537873 4.950079 3.761301 2.448446 2.426994 25 C 4.154613 3.775330 2.486004 3.711706 1.404940 26 C 3.860754 6.226877 5.772115 10.366585 6.801963 27 C 4.913633 7.284758 6.644226 10.716511 7.498836 28 C 6.160219 8.560330 7.990344 12.075665 8.879641 29 C 6.580122 8.961361 8.584634 13.059640 9.618585 30 C 5.838658 8.131008 7.935451 12.784323 9.093741 31 C 4.484246 6.762484 6.564740 11.501198 7.739703 32 H 6.867944 8.146752 7.259276 9.193334 7.397893 33 H 5.624689 7.476879 7.129936 11.300797 8.028078 34 H 2.527728 4.331199 3.318525 7.208750 3.925899 35 H 2.109901 4.238007 4.317509 9.789744 5.686983 36 H 3.490889 1.080570 2.218921 6.592333 2.935614 37 H 4.832536 2.701146 2.725750 4.577609 2.164912 38 H 6.865147 5.042062 4.641122 2.675555 3.408725 39 H 6.178503 5.894439 4.631485 2.674586 3.410304 40 H 3.774799 4.058206 2.690348 4.585995 2.154683 41 H 4.967120 7.244964 6.425616 10.024421 7.101116 42 H 7.645578 10.026346 9.664989 14.098870 10.697367 43 H 6.462998 8.649275 8.601116 13.633991 9.830466 44 H 3.217443 4.877208 4.763699 9.636827 5.879120 45 H 2.537006 3.865128 3.397831 7.885105 4.288270 46 H 2.775669 4.829953 4.220175 8.617291 5.120630 47 H 2.707089 4.519801 4.426650 9.465315 5.610339 48 H 3.440829 5.722723 5.420980 10.272623 6.547160 21 22 23 24 25 21 C 0.000000 22 C 1.383015 0.000000 23 C 2.412329 1.405703 0.000000 24 C 2.792700 2.432307 1.404081 0.000000 25 C 2.418073 2.791588 2.411513 1.384347 0.000000 26 C 8.097368 9.150289 9.103555 7.978500 6.752645 27 C 8.853764 9.783706 9.545773 8.307966 7.199459 28 C 10.231664 11.170035 10.921716 9.670313 8.578968 29 C 10.925569 11.961112 11.844533 10.655970 9.487005 30 C 10.331187 11.458655 11.500808 10.409825 9.160324 31 C 8.958895 10.103283 10.194365 9.148036 7.871575 32 H 8.338555 8.799447 8.396622 7.460373 6.920430 33 H 9.108377 10.089672 10.120637 9.164745 8.077799 34 H 5.300193 6.178073 5.972570 4.797373 3.607898 35 H 6.796429 8.066375 8.394998 7.533502 6.156922 36 H 2.892397 4.219695 5.267460 5.299886 4.309940 37 H 1.084912 2.130317 3.390346 3.877536 3.406810 38 H 2.144708 1.084536 2.162457 3.414948 3.876111 39 H 3.877543 3.415494 2.161243 1.084852 2.146670 40 H 3.400518 3.875983 3.394865 2.140318 1.084424 41 H 8.479789 9.297543 8.924349 7.628268 6.618595 42 H 12.008053 13.037222 12.899337 11.694008 10.542674 43 H 11.013563 12.192041 12.322868 11.285190 10.005548 44 H 6.887151 8.038455 8.322017 7.515620 6.271971 45 H 5.326724 6.387633 6.591632 5.789740 4.596589 46 H 6.454522 7.449346 7.354933 6.222665 4.996779 47 H 6.770161 7.933979 8.126338 7.196845 5.892528 48 H 7.837528 8.947084 8.968895 7.873179 6.591317 26 27 28 29 30 26 C 0.000000 27 C 1.396459 0.000000 28 C 2.409428 1.386507 0.000000 29 C 2.830158 2.432078 1.386730 0.000000 30 C 2.447209 2.788804 2.382001 1.390527 0.000000 31 C 1.396048 2.380035 2.721004 2.395130 1.385784 32 H 5.481937 5.384961 6.124727 6.884461 6.963044 33 H 3.049044 3.581581 3.942303 3.880115 3.385479 34 H 3.191741 3.614484 5.000238 5.881024 5.633513 35 H 2.721096 4.004847 4.950516 4.997756 4.038193 36 H 7.271308 8.354814 9.621445 9.983500 9.103111 37 H 8.405154 9.293760 10.648761 11.225519 10.510707 38 H 10.137429 10.816142 12.201181 12.958158 12.407682 39 H 8.197863 8.347369 9.668729 10.752183 10.644908 40 H 5.913357 6.243082 7.610013 8.577216 8.346862 41 H 2.150183 1.082651 2.146842 3.406151 3.871316 42 H 3.913741 3.408349 2.149781 1.083773 2.163193 43 H 3.413924 3.871984 3.379210 2.162874 1.083701 44 H 2.785188 4.031649 4.973937 5.036298 4.105388 45 H 3.458042 4.456563 5.680759 6.122647 5.442515 46 H 3.404199 3.777946 4.897655 5.610435 5.363915 47 H 4.032999 4.773902 5.711804 6.043754 5.474282 48 H 2.704853 3.217139 3.999443 4.356860 3.984333 31 32 33 34 35 31 C 0.000000 32 H 6.307467 0.000000 33 H 2.927315 4.167580 0.000000 34 H 4.428644 5.075962 4.982912 0.000000 35 H 2.767986 7.138198 4.652927 3.508121 0.000000 36 H 7.741464 8.972459 8.377086 5.376973 5.177683 37 H 9.125977 8.894175 9.318528 5.861143 6.814020 38 H 11.040744 9.647186 10.964000 7.221674 8.936852 39 H 9.450854 7.385253 9.417754 5.029879 8.070518 40 H 7.109680 6.379391 7.434325 2.728026 5.612868 41 H 3.370002 5.066736 4.194551 3.183102 4.502814 42 H 3.388815 7.626002 4.640557 6.935791 6.002905 43 H 2.137171 7.753633 3.874944 6.552990 4.508212 44 H 2.862642 5.173485 2.702466 3.610452 2.566005 45 H 4.127362 4.623065 3.803257 2.498280 3.152764 46 H 4.343874 7.363142 6.223495 2.556562 3.059258 47 H 4.466575 8.577336 6.745474 3.849944 2.507068 48 H 3.169042 7.769042 5.671786 3.654484 2.474390 36 37 38 39 40 36 H 0.000000 37 H 2.227142 0.000000 38 H 4.663969 2.452934 0.000000 39 H 6.322574 4.962364 4.311619 0.000000 40 H 4.798210 4.304491 4.960514 2.469142 0.000000 41 H 8.322370 9.031626 10.354617 7.559701 5.607611 42 H 11.042386 12.307997 14.037530 11.755397 9.616477 43 H 9.564786 11.105472 13.105317 11.577233 9.241996 44 H 5.749298 6.942190 8.869244 8.017529 5.805580 45 H 4.773125 5.534065 7.256707 6.307393 4.205443 46 H 5.847546 6.867748 8.461117 6.468606 4.154981 47 H 5.417617 6.921477 8.841563 7.640360 5.280369 48 H 6.723071 8.099501 9.925795 8.153845 5.776375 41 42 43 44 45 41 H 0.000000 42 H 4.290984 0.000000 43 H 4.954603 2.520071 0.000000 44 H 4.511403 6.035206 4.582367 0.000000 45 H 4.520045 7.178262 6.104917 1.768546 0.000000 46 H 3.598353 6.579894 6.196642 4.737388 4.336608 47 H 4.933998 6.968857 6.056862 4.884328 4.841205 48 H 3.532518 5.263162 4.698453 4.466257 4.750384 46 47 48 46 H 0.000000 47 H 1.773118 0.000000 48 H 1.773613 1.768796 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): 0.2406907 0.0716979 0.0643158 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 3123.8366320724 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.001447 0.006349 -0.000232 Rot= 1.000000 0.000189 0.000422 0.000094 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3209 2571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2245 849. Error on total polarization charges = 0.01011 SCF Done: E(RM06L) = -1795.28885722 A.U. after 11 cycles NFock= 11 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 -0.000254549 0.000643987 -0.000544777 2 9 -0.000345627 0.001194329 0.000291023 3 9 -0.001031260 0.000248524 0.000583999 4 8 -0.001158987 -0.000982779 0.002241699 5 7 0.001615583 -0.000559891 0.001525860 6 7 -0.000304353 -0.002141473 0.001342186 7 7 -0.001163901 0.000744364 -0.000929299 8 7 -0.000061095 -0.000190309 -0.001428000 9 7 -0.000374164 0.000474856 -0.000878396 10 6 -0.003714283 0.000202957 -0.001582245 11 6 0.002714020 0.001315864 0.000406517 12 6 0.002161132 0.000232739 -0.000468333 13 6 -0.001085662 0.000359359 0.000273107 14 6 0.000153338 0.000059768 0.000545178 15 6 0.000349572 0.000042120 0.000325692 16 6 -0.000227445 -0.000921029 0.000269029 17 6 -0.000043120 -0.000055810 -0.000202172 18 6 0.000960916 -0.000327724 -0.000347084 19 6 0.000714377 -0.000964795 0.001879426 20 6 0.000484293 -0.000146114 0.000155020 21 6 0.000680653 -0.000186724 -0.001002794 22 6 0.000754327 -0.000092152 -0.000864684 23 6 0.000136355 0.000144017 -0.000323594 24 6 -0.001047953 0.000188077 0.000803168 25 6 -0.000898962 0.000306797 0.000148908 26 6 -0.000177824 -0.001323067 -0.000646276 27 6 -0.000069993 -0.000076482 0.000440764 28 6 0.000937030 -0.000004353 -0.000462371 29 6 0.000235472 -0.000137145 -0.000103848 30 6 0.000048579 -0.000144754 0.000216224 31 6 0.000136619 -0.000209488 -0.000162941 32 1 -0.000363760 -0.000085697 -0.000136114 33 1 0.000183194 0.000213343 -0.000371526 34 1 0.000568946 0.001287006 -0.000278704 35 1 0.000123233 -0.000057362 0.000040093 36 1 0.000122079 0.000005071 -0.000077564 37 1 -0.000295347 0.000192578 -0.000036609 38 1 0.000359487 -0.000151546 0.000113900 39 1 -0.000000360 -0.000035478 0.000336348 40 1 -0.000299165 0.000211590 -0.000055695 41 1 0.000074493 0.000051635 0.000098594 42 1 0.000111731 -0.000052826 0.000040466 43 1 -0.000196560 0.000060594 0.000062550 44 1 -0.000653592 0.000628608 -0.000791512 45 1 0.000405118 0.000097911 -0.000175395 46 1 -0.000307993 0.000017333 -0.000257449 47 1 -0.000261389 -0.000218461 -0.000014685 48 1 0.000306794 0.000142033 0.000002318 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714283 RMS 0.000761006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210753 RMS 0.000676554 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= 2.34D-04 DEPred=-3.16D-04 R=-7.42D-01 Trust test=-7.42D-01 RLast= 2.72D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00385 0.00416 0.00576 0.00790 Eigenvalues --- 0.01022 0.01229 0.01275 0.01428 0.01512 Eigenvalues --- 0.01678 0.01703 0.01758 0.01805 0.01849 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 0.04215 0.04425 Eigenvalues --- 0.04856 0.05334 0.05412 0.05586 0.05625 Eigenvalues --- 0.05852 0.06547 0.07266 0.09488 0.12518 Eigenvalues --- 0.15114 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 --- 0.17345 0.17752 0.19187 0.21835 0.22038 Eigenvalues --- 0.22364 0.22743 0.23308 0.23500 0.23724 Eigenvalues --- 0.23766 0.24321 0.24606 0.24914 0.24980 Eigenvalues --- 0.24994 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26279 0.27542 0.28260 0.29221 0.29551 Eigenvalues --- 0.30147 0.31903 0.33601 0.33984 0.34437 Eigenvalues --- 0.34441 0.34487 0.34538 0.34654 0.35081 Eigenvalues --- 0.35268 0.35393 0.35408 0.35442 0.35495 Eigenvalues --- 0.35533 0.35676 0.35697 0.35928 0.36073 Eigenvalues --- 0.36636 0.38418 0.41420 0.41751 0.42290 Eigenvalues --- 0.42971 0.43022 0.43800 0.45143 0.45618 Eigenvalues --- 0.46410 0.46662 0.46700 0.46929 0.47161 Eigenvalues --- 0.47672 0.48023 0.48504 0.48695 0.50997 Eigenvalues --- 0.52066 0.53000 0.53544 0.55303 0.58483 Eigenvalues --- 0.62167 0.63807 1.22220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-8.20095441D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37922 0.33849 0.28229 Iteration 1 RMS(Cart)= 0.11156251 RMS(Int)= 0.00118906 Iteration 2 RMS(Cart)= 0.00356918 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29607 -0.00056 0.00248 -0.00496 -0.00247 3.29359 R2 3.23330 0.00072 0.00232 -0.00260 -0.00028 3.23302 R3 2.56620 0.00071 0.00263 -0.00352 -0.00089 2.56531 R4 2.55037 -0.00120 -0.00570 0.00806 0.00235 2.55272 R5 2.66670 -0.00040 -0.00479 0.00701 0.00222 2.66893 R6 1.84228 -0.00094 -0.00287 0.00413 0.00126 1.84354 R7 2.57106 -0.00184 -0.00121 0.00017 -0.00105 2.57001 R8 2.54657 0.00155 0.00358 -0.00407 -0.00049 2.54608 R9 2.73867 -0.00104 -0.00524 0.00724 0.00200 2.74066 R10 2.50576 0.00000 -0.00022 0.00031 0.00009 2.50585 R11 2.56951 -0.00021 -0.00073 0.00090 0.00017 2.56968 R12 2.50583 -0.00321 -0.00489 0.00499 0.00011 2.50593 R13 2.47023 -0.00074 -0.00173 0.00257 0.00084 2.47107 R14 2.60746 -0.00070 -0.00121 0.00144 0.00023 2.60769 R15 2.21069 -0.00100 -0.00105 0.00129 0.00023 2.21092 R16 2.04430 -0.00039 -0.00046 0.00012 -0.00034 2.04396 R17 2.04404 0.00018 0.00077 -0.00100 -0.00023 2.04380 R18 2.93108 -0.00029 -0.00077 0.00110 0.00033 2.93141 R19 2.06176 0.00098 0.00175 -0.00151 0.00024 2.06200 R20 2.06284 -0.00020 0.00101 -0.00179 -0.00078 2.06207 R21 2.95358 -0.00056 -0.00038 0.00103 0.00065 2.95423 R22 2.87357 -0.00049 0.00030 -0.00202 -0.00172 2.87185 R23 2.88872 -0.00002 -0.00002 0.00006 0.00004 2.88876 R24 2.83761 -0.00176 -0.00200 0.00213 0.00012 2.83773 R25 2.06618 -0.00014 0.00108 -0.00158 -0.00050 2.06568 R26 2.06523 -0.00030 -0.00052 0.00047 -0.00006 2.06518 R27 2.06313 0.00033 0.00072 -0.00064 0.00008 2.06321 R28 2.06580 0.00004 0.00005 -0.00009 -0.00004 2.06576 R29 2.59826 0.00064 0.00023 -0.00008 0.00015 2.59841 R30 2.04198 -0.00013 -0.00004 -0.00013 -0.00018 2.04181 R31 2.76504 0.00033 0.00037 -0.00008 0.00029 2.76533 R32 2.68781 0.00106 0.00230 -0.00244 -0.00014 2.68767 R33 2.65560 -0.00077 -0.00163 0.00175 0.00012 2.65572 R34 2.65495 -0.00126 -0.00191 0.00174 -0.00017 2.65478 R35 2.61352 0.00056 0.00028 0.00012 0.00040 2.61392 R36 2.05019 0.00031 0.00109 -0.00131 -0.00023 2.04996 R37 2.65639 -0.00106 -0.00150 0.00124 -0.00026 2.65613 R38 2.04948 0.00004 0.00042 -0.00062 -0.00021 2.04927 R39 2.65333 -0.00069 -0.00134 0.00136 0.00002 2.65334 R40 2.61604 0.00064 0.00046 -0.00008 0.00039 2.61642 R41 2.05007 -0.00010 0.00019 -0.00045 -0.00026 2.04981 R42 2.04926 0.00000 0.00022 -0.00036 -0.00015 2.04912 R43 2.63892 -0.00038 -0.00055 0.00026 -0.00028 2.63864 R44 2.63815 0.00054 0.00013 0.00009 0.00022 2.63837 R45 2.62012 -0.00016 0.00056 -0.00110 -0.00054 2.61958 R46 2.04591 0.00006 -0.00009 0.00027 0.00018 2.04610 R47 2.62054 -0.00026 0.00050 -0.00099 -0.00049 2.62005 R48 2.62772 0.00024 0.00010 0.00017 0.00027 2.62799 R49 2.04803 -0.00005 0.00009 -0.00020 -0.00012 2.04792 R50 2.61875 -0.00015 -0.00038 0.00048 0.00010 2.61886 R51 2.04790 0.00016 0.00043 -0.00048 -0.00004 2.04785 A1 1.56140 -0.00105 -0.00172 0.00165 -0.00007 1.56133 A2 1.85107 -0.00008 0.00577 -0.00861 -0.00284 1.84823 A3 1.91154 0.00115 0.00060 0.00168 0.00229 1.91383 A4 2.10871 -0.00067 -0.00555 0.00706 0.00151 2.11023 A5 2.25925 -0.00048 0.00445 -0.00786 -0.00341 2.25584 A6 1.78294 -0.00275 -0.00316 -0.00090 -0.00406 1.77888 A7 1.78373 -0.00166 -0.00125 -0.00240 -0.00365 1.78008 A8 1.95321 -0.00009 0.00109 -0.00105 0.00004 1.95325 A9 2.01493 0.00282 0.00342 0.00122 0.00464 2.01957 A10 2.11804 -0.00146 -0.00149 -0.00113 -0.00262 2.11542 A11 2.15018 -0.00136 -0.00193 -0.00011 -0.00203 2.14814 A12 1.93159 0.00044 0.00034 0.00042 0.00077 1.93236 A13 2.13946 0.00018 0.00022 0.00054 0.00077 2.14023 A14 2.21195 -0.00062 -0.00048 -0.00114 -0.00162 2.21033 A15 1.95548 0.00110 -0.00090 0.00436 0.00345 1.95894 A16 1.89922 -0.00042 0.00427 -0.00785 -0.00358 1.89564 A17 1.86580 -0.00045 -0.00327 0.00316 -0.00011 1.86570 A18 1.93526 -0.00048 -0.00348 0.00479 0.00132 1.93658 A19 1.91640 -0.00022 0.00137 -0.00316 -0.00178 1.91462 A20 1.88925 0.00045 0.00216 -0.00160 0.00055 1.88980 A21 1.91551 -0.00068 0.00133 -0.00366 -0.00233 1.91318 A22 1.92908 -0.00095 -0.00343 0.00587 0.00245 1.93154 A23 1.86565 0.00092 -0.00025 -0.00105 -0.00130 1.86435 A24 1.90696 0.00181 0.00326 -0.00040 0.00287 1.90983 A25 1.91317 -0.00076 -0.00242 0.00365 0.00123 1.91440 A26 1.93314 -0.00039 0.00140 -0.00443 -0.00303 1.93011 A27 1.93911 0.00049 -0.00234 0.00253 0.00020 1.93932 A28 1.93339 -0.00046 -0.00366 0.00751 0.00387 1.93725 A29 1.88169 -0.00004 0.00219 -0.00394 -0.00176 1.87992 A30 1.92608 -0.00088 -0.00156 -0.00108 -0.00262 1.92345 A31 1.90109 -0.00021 0.00245 -0.00473 -0.00228 1.89881 A32 1.88070 0.00115 0.00326 -0.00067 0.00258 1.88328 A33 1.92586 0.00038 -0.00238 0.00427 0.00190 1.92776 A34 1.93091 0.00012 0.00264 -0.00333 -0.00069 1.93022 A35 1.93243 -0.00030 -0.00058 -0.00005 -0.00062 1.93181 A36 1.89388 -0.00017 0.00101 -0.00164 -0.00063 1.89325 A37 1.89285 -0.00015 -0.00176 0.00194 0.00018 1.89303 A38 1.88674 0.00012 0.00107 -0.00123 -0.00016 1.88657 A39 1.98573 0.00121 0.00049 -0.00002 0.00046 1.98619 A40 2.13172 0.00199 -0.00100 0.00344 0.00242 2.13414 A41 2.16567 -0.00320 0.00054 -0.00360 -0.00308 2.16259 A42 1.93109 0.00054 0.00073 0.00000 0.00074 1.93183 A43 2.10241 -0.00021 0.00148 -0.00267 -0.00119 2.10122 A44 2.24954 -0.00033 -0.00223 0.00270 0.00047 2.25001 A45 1.99333 -0.00061 -0.00059 -0.00061 -0.00120 1.99213 A46 2.08872 0.00023 -0.00039 0.00138 0.00099 2.08971 A47 2.20108 0.00039 0.00099 -0.00079 0.00020 2.20128 A48 2.11373 0.00045 0.00127 -0.00125 0.00002 2.11375 A49 2.09712 0.00008 -0.00005 0.00046 0.00041 2.09753 A50 2.07233 -0.00053 -0.00122 0.00079 -0.00043 2.07190 A51 2.11031 0.00033 0.00075 -0.00051 0.00024 2.11055 A52 2.09833 -0.00034 -0.00192 0.00214 0.00022 2.09855 A53 2.07451 0.00000 0.00115 -0.00161 -0.00046 2.07406 A54 2.09039 0.00043 0.00166 -0.00174 -0.00008 2.09031 A55 2.09859 0.00019 0.00186 -0.00216 -0.00030 2.09829 A56 2.09419 -0.00063 -0.00352 0.00390 0.00038 2.09457 A57 2.09490 0.00023 0.00096 -0.00087 0.00010 2.09499 A58 2.09537 0.00075 0.00258 -0.00278 -0.00020 2.09516 A59 2.09292 -0.00099 -0.00354 0.00365 0.00011 2.09303 A60 2.08959 0.00069 0.00282 -0.00306 -0.00024 2.08935 A61 2.09417 -0.00068 -0.00355 0.00391 0.00037 2.09453 A62 2.09942 -0.00002 0.00073 -0.00085 -0.00013 2.09930 A63 2.11083 0.00006 -0.00048 0.00088 0.00040 2.11124 A64 2.08279 -0.00040 -0.00230 0.00261 0.00031 2.08310 A65 2.08954 0.00034 0.00278 -0.00350 -0.00071 2.08883 A66 2.10691 -0.00121 -0.00172 0.00045 -0.00126 2.10566 A67 2.13521 0.00095 0.00054 0.00036 0.00091 2.13613 A68 2.04071 0.00025 0.00096 -0.00067 0.00030 2.04101 A69 2.09340 -0.00001 0.00043 -0.00095 -0.00052 2.09288 A70 2.09027 -0.00004 -0.00182 0.00270 0.00089 2.09116 A71 2.09952 0.00005 0.00136 -0.00173 -0.00036 2.09915 A72 2.06830 0.00011 0.00215 -0.00317 -0.00101 2.06729 A73 2.07579 -0.00014 -0.00038 0.00037 -0.00001 2.07578 A74 2.13909 0.00003 -0.00178 0.00280 0.00102 2.14011 A75 2.06148 0.00004 0.00138 -0.00208 -0.00070 2.06079 A76 2.10251 -0.00014 -0.00277 0.00399 0.00121 2.10372 A77 2.11919 0.00010 0.00139 -0.00191 -0.00052 2.11868 A78 2.08118 0.00010 -0.00015 0.00040 0.00025 2.08143 A79 2.11876 0.00009 0.00157 -0.00215 -0.00059 2.11817 A80 2.08325 -0.00019 -0.00142 0.00175 0.00033 2.08358 A81 2.07881 0.00094 0.00186 -0.00165 0.00021 2.07902 A82 2.05380 -0.00053 -0.00104 0.00110 0.00006 2.05386 A83 2.15050 -0.00041 -0.00083 0.00049 -0.00035 2.15015 A84 3.13318 0.00077 0.00621 0.00058 0.00679 3.13997 A85 3.14500 -0.00021 -0.00282 0.00379 0.00096 3.14596 D1 0.00247 -0.00004 -0.00268 0.00542 0.00274 0.00521 D2 3.13205 -0.00024 0.00253 -0.01157 -0.00907 3.12298 D3 0.00189 0.00005 0.00215 -0.00353 -0.00138 0.00051 D4 -3.12307 -0.00001 0.00293 -0.00518 -0.00224 -3.12532 D5 1.23898 0.00001 -0.05303 0.07105 0.01801 1.25699 D6 -0.86549 -0.00120 -0.05577 0.07016 0.01439 -0.85110 D7 -2.97066 -0.00074 -0.05535 0.07281 0.01746 -2.95319 D8 0.00741 0.00008 0.00238 -0.00281 -0.00042 0.00699 D9 3.06526 0.00008 -0.00263 0.00664 0.00399 3.06925 D10 -0.00929 -0.00011 -0.00244 0.00200 -0.00043 -0.00972 D11 -3.13154 -0.00012 -0.00814 0.01120 0.00308 -3.12846 D12 -3.05773 -0.00011 0.00387 -0.00952 -0.00567 -3.06340 D13 0.10320 -0.00012 -0.00183 -0.00031 -0.00216 0.10104 D14 -1.56596 0.00002 -0.01240 0.02364 0.01125 -1.55471 D15 2.57096 0.00019 -0.01038 0.02017 0.00979 2.58076 D16 0.53423 0.00011 -0.01335 0.02437 0.01103 0.54526 D17 1.47337 0.00010 -0.01893 0.03592 0.01699 1.49036 D18 -0.67290 0.00027 -0.01691 0.03245 0.01554 -0.65736 D19 -2.70963 0.00020 -0.01987 0.03665 0.01677 -2.69286 D20 -0.00345 -0.00005 -0.00171 0.00286 0.00115 -0.00230 D21 3.12852 0.00002 -0.00048 0.00116 0.00068 3.12920 D22 -0.00184 -0.00001 0.00033 -0.00172 -0.00139 -0.00323 D23 -3.13361 -0.00007 -0.00092 0.00002 -0.00090 -3.13451 D24 0.00660 0.00006 0.00126 -0.00024 0.00102 0.00762 D25 3.12786 0.00008 0.00725 -0.00989 -0.00264 3.12523 D26 -0.00611 0.00002 0.00241 -0.00568 -0.00328 -0.00939 D27 -3.13543 0.00018 -0.00291 0.01163 0.00870 -3.12672 D28 0.00770 0.00002 -0.00071 0.00290 0.00219 0.00990 D29 3.13892 0.00004 -0.00014 0.00174 0.00160 3.14052 D30 1.01298 0.00031 -0.03832 0.04161 0.00330 1.01628 D31 3.13079 -0.00015 -0.03963 0.04631 0.00668 3.13747 D32 -1.03104 0.00004 -0.03736 0.04289 0.00552 -1.02551 D33 3.13873 0.00020 -0.03594 0.03799 0.00206 3.14079 D34 -1.02664 -0.00025 -0.03725 0.04269 0.00543 -1.02121 D35 1.09471 -0.00007 -0.03498 0.03926 0.00428 1.09899 D36 -1.05751 0.00032 -0.03457 0.03699 0.00243 -1.05509 D37 1.06030 -0.00014 -0.03588 0.04169 0.00581 1.06610 D38 -3.10153 0.00005 -0.03361 0.03826 0.00465 -3.09688 D39 -0.96721 -0.00081 -0.03361 -0.04722 -0.08082 -1.04803 D40 1.18021 -0.00191 -0.03978 -0.04152 -0.08130 1.09891 D41 -3.04911 -0.00081 -0.03660 -0.04046 -0.07706 -3.12617 D42 -3.07677 -0.00053 -0.03520 -0.04613 -0.08133 3.12508 D43 -0.92935 -0.00164 -0.04137 -0.04043 -0.08182 -1.01116 D44 1.12451 -0.00053 -0.03819 -0.03937 -0.07757 1.04694 D45 1.09719 -0.00051 -0.03521 -0.04759 -0.08280 1.01439 D46 -3.03858 -0.00162 -0.04138 -0.04190 -0.08328 -3.12185 D47 -0.98471 -0.00051 -0.03820 -0.04084 -0.07904 -1.06375 D48 -0.04070 0.00027 0.00330 0.01277 0.01607 -0.02463 D49 3.13032 0.00057 0.01103 0.00673 0.01777 -3.13509 D50 2.03437 -0.00043 0.00343 0.00979 0.01321 2.04757 D51 -1.07779 -0.00013 0.01116 0.00375 0.01491 -1.06288 D52 -2.14327 0.00108 0.00681 0.00884 0.01564 -2.12764 D53 1.02775 0.00138 0.01454 0.00280 0.01734 1.04509 D54 1.02393 -0.00034 -0.00785 0.01539 0.00754 1.03147 D55 3.11998 -0.00023 -0.00643 0.01396 0.00754 3.12751 D56 -1.07182 -0.00020 -0.00374 0.01022 0.00648 -1.06534 D57 -1.12769 0.00052 -0.00049 0.00479 0.00431 -1.12338 D58 0.96836 0.00063 0.00093 0.00337 0.00430 0.97266 D59 3.05975 0.00066 0.00362 -0.00038 0.00325 3.06299 D60 3.09419 -0.00024 -0.00503 0.00911 0.00407 3.09826 D61 -1.09295 -0.00012 -0.00361 0.00768 0.00407 -1.08888 D62 0.99843 -0.00009 -0.00092 0.00393 0.00301 1.00145 D63 2.34148 0.00000 -0.00384 -0.00493 -0.00876 2.33272 D64 -0.81339 -0.00019 0.00191 -0.02367 -0.02174 -0.83513 D65 -1.78676 -0.00031 -0.01041 0.00276 -0.00765 -1.79441 D66 1.34156 -0.00050 -0.00465 -0.01598 -0.02063 1.32093 D67 0.28702 -0.00038 -0.00637 -0.00398 -0.01036 0.27666 D68 -2.86785 -0.00057 -0.00062 -0.02272 -0.02334 -2.89119 D69 -0.00574 -0.00005 -0.00132 0.00120 -0.00011 -0.00586 D70 -3.13618 -0.00008 -0.00192 0.00244 0.00052 -3.13566 D71 3.11743 0.00002 -0.00213 0.00295 0.00082 3.11825 D72 -0.01301 -0.00000 -0.00273 0.00419 0.00146 -0.01155 D73 3.00299 0.00004 -0.00675 0.01156 0.00480 3.00780 D74 -0.14133 0.00005 -0.00677 0.01166 0.00489 -0.13644 D75 -0.15031 0.00006 -0.00612 0.01024 0.00412 -0.14619 D76 2.98855 0.00007 -0.00614 0.01035 0.00421 2.99276 D77 3.13515 0.00001 -0.00149 0.00237 0.00088 3.13603 D78 -0.01526 -0.00002 -0.00379 0.00521 0.00142 -0.01384 D79 -0.00375 -0.00001 -0.00147 0.00227 0.00080 -0.00295 D80 3.12903 -0.00004 -0.00377 0.00511 0.00134 3.13036 D81 -3.13644 -0.00000 0.00134 -0.00201 -0.00068 -3.13712 D82 -0.00271 0.00003 0.00212 -0.00289 -0.00077 -0.00348 D83 0.00248 0.00001 0.00132 -0.00192 -0.00060 0.00189 D84 3.13622 0.00005 0.00210 -0.00279 -0.00069 3.13553 D85 0.00269 -0.00001 0.00027 -0.00056 -0.00029 0.00240 D86 3.13944 -0.00001 -0.00029 0.00009 -0.00019 3.13925 D87 -3.13021 0.00003 0.00256 -0.00338 -0.00082 -3.13103 D88 0.00655 0.00002 0.00200 -0.00273 -0.00073 0.00582 D89 3.13964 0.00001 0.00121 -0.00182 -0.00062 3.13903 D90 -0.00031 0.00002 0.00111 -0.00155 -0.00043 -0.00075 D91 0.00287 0.00001 0.00174 -0.00245 -0.00071 0.00216 D92 -3.13708 0.00002 0.00165 -0.00218 -0.00053 -3.13761 D93 -3.14089 -0.00000 -0.00135 0.00217 0.00082 -3.14007 D94 0.00370 -0.00003 -0.00209 0.00284 0.00075 0.00445 D95 -0.00093 -0.00001 -0.00126 0.00189 0.00063 -0.00030 D96 -3.13953 -0.00003 -0.00200 0.00256 0.00057 -3.13896 D97 -0.00018 -0.00001 0.00003 -0.00014 -0.00011 -0.00029 D98 -3.13389 -0.00004 -0.00073 0.00070 -0.00003 -3.13391 D99 3.13840 0.00002 0.00077 -0.00081 -0.00004 3.13836 D100 0.00470 -0.00001 0.00000 0.00004 0.00004 0.00474 D101 -3.10908 0.00008 0.00440 -0.00435 0.00006 -3.10901 D102 0.02870 0.00009 -0.00035 0.00255 0.00219 0.03089 D103 0.00462 -0.00020 -0.00293 0.00139 -0.00154 0.00309 D104 -3.14078 -0.00018 -0.00768 0.00828 0.00059 -3.14019 D105 -0.02056 0.00038 -0.00391 0.01039 0.00648 -0.01408 D106 3.10791 -0.00011 -0.00500 0.00543 0.00044 3.10834 D107 -3.13378 0.00070 0.00361 0.00455 0.00815 -3.12562 D108 -0.00531 0.00020 0.00252 -0.00041 0.00210 -0.00320 D109 3.13779 0.00009 0.00175 -0.00117 0.00058 3.13836 D110 -0.00067 0.00005 0.00142 -0.00160 -0.00018 -0.00085 D111 0.00003 0.00008 0.00655 -0.00811 -0.00157 -0.00154 D112 -3.13842 0.00003 0.00622 -0.00854 -0.00232 -3.14074 D113 -3.14136 0.00006 0.00038 0.00029 0.00067 -3.14069 D114 0.00184 -0.00007 -0.00153 0.00115 -0.00038 0.00146 D115 -0.00291 0.00011 0.00071 0.00072 0.00142 -0.00149 D116 3.14028 -0.00002 -0.00120 0.00158 0.00037 3.14065 D117 0.00232 -0.00011 -0.00118 0.00029 -0.00088 0.00143 D118 -3.14115 -0.00022 -0.00110 -0.00163 -0.00273 3.13931 D119 -3.14089 0.00003 0.00075 -0.00057 0.00018 -3.14071 D120 -0.00117 -0.00009 0.00083 -0.00249 -0.00167 -0.00284 D121 3.13048 -0.00053 -0.00152 -0.00535 -0.00686 3.12362 D122 0.00184 -0.00005 -0.00046 -0.00044 -0.00090 0.00094 D123 -0.00927 -0.00042 -0.00160 -0.00346 -0.00506 -0.01433 D124 -3.13792 0.00006 -0.00054 0.00145 0.00091 -3.13701 Item Value Threshold Converged? Maximum Force 0.003211 0.000002 NO RMS Force 0.000677 0.000001 NO Maximum Displacement 0.435056 0.000006 NO RMS Displacement 0.112014 0.000004 NO Predicted change in Energy=-4.280072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931698 8.026844 6.729368 2 9 0 -1.980076 10.815286 2.879121 3 9 0 2.381056 9.444902 -0.048532 4 8 0 1.133593 8.410291 4.461939 5 7 0 1.131844 11.243606 5.000978 6 7 0 2.245529 11.009424 5.745588 7 7 0 2.614321 12.687168 4.255185 8 7 0 -0.465113 7.348049 6.523875 9 7 0 3.656276 4.086938 12.057546 10 6 0 3.095110 11.902114 5.256000 11 6 0 1.374967 12.234836 4.121410 12 6 0 -0.048248 10.412790 5.144106 13 6 0 -0.018788 9.183239 4.198763 14 6 0 -1.313593 8.333261 4.410782 15 6 0 -1.335478 7.121401 3.479257 16 6 0 -1.438766 7.890910 5.840345 17 6 0 -2.169494 7.316265 8.086237 18 6 0 -0.856415 7.019850 7.805817 19 6 0 2.887723 4.590372 11.333180 20 6 0 0.102200 6.398969 8.720672 21 6 0 -0.212330 6.198499 10.075619 22 6 0 0.694224 5.605284 10.935606 23 6 0 1.950051 5.198063 10.453242 24 6 0 2.278526 5.393912 9.102236 25 6 0 1.361172 5.987822 8.252110 26 6 0 0.084301 9.649148 2.755902 27 6 0 1.195182 9.316349 1.978170 28 6 0 1.291850 9.781746 0.675993 29 6 0 0.318495 10.578530 0.092886 30 6 0 -0.794745 10.915356 0.855259 31 6 0 -0.890345 10.449529 2.156955 32 1 0 4.099654 11.992729 5.646615 33 1 0 0.625819 12.599095 3.431621 34 1 0 0.974074 7.976817 5.321224 35 1 0 -2.171223 8.970474 4.179860 36 1 0 -2.724467 7.144503 8.997244 37 1 0 -1.173310 6.515974 10.466131 38 1 0 0.440437 5.458084 11.979592 39 1 0 3.246349 5.077962 8.727942 40 1 0 1.612613 6.132329 7.207266 41 1 0 1.978641 8.696645 2.395906 42 1 0 0.429055 10.924413 -0.928180 43 1 0 -1.586390 11.536841 0.453498 44 1 0 -0.930997 11.026743 4.958491 45 1 0 -0.076387 10.077980 6.182288 46 1 0 -0.463652 6.486987 3.657442 47 1 0 -2.235891 6.526381 3.644304 48 1 0 -1.325014 7.438302 2.433097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848236 0.000000 3 F 8.727896 5.428497 0.000000 4 O 4.670638 4.240784 4.792800 0.000000 5 N 5.463265 3.790750 5.503946 2.884137 0.000000 6 N 6.055352 5.109800 6.003159 3.104779 1.359992 7 N 7.654967 5.148396 5.393392 4.530671 2.199503 8 N 2.566522 5.253673 7.462841 2.817055 4.477148 9 N 9.344183 12.699709 13.300040 9.096623 10.362712 10 C 7.315117 5.708613 5.889466 4.083002 2.086403 11 C 6.561708 3.848990 5.117065 3.847255 1.347325 12 C 4.064490 3.004017 5.813932 2.423243 1.450296 13 C 4.028182 2.872575 4.885410 1.412336 2.492513 14 C 2.843940 2.991761 5.896750 2.448933 3.846896 15 C 3.732421 3.797428 5.626418 2.953508 5.039433 16 C 1.742895 4.196885 7.189215 2.964253 4.307337 17 C 1.710839 6.276391 9.561018 5.024222 5.986790 18 C 2.545502 6.319833 8.834755 4.132188 5.446137 19 C 8.177414 11.572214 12.384124 8.054980 9.351225 20 C 3.977412 7.613373 9.558757 4.821410 6.194094 21 C 4.683504 8.730936 10.943638 6.181985 7.280927 22 C 6.058359 9.960068 11.757523 7.068909 8.197682 23 C 6.760231 10.215988 11.336165 6.846949 8.182006 24 C 6.301529 9.287312 10.007876 5.651705 7.235615 25 C 4.990500 7.958478 9.049432 4.503948 6.184312 26 C 5.245622 2.374177 3.630653 2.355068 2.946186 27 C 6.424005 3.625023 2.351668 2.644587 3.585485 28 C 7.586922 4.077680 1.350841 4.029804 4.568165 29 C 7.817784 3.619750 2.357810 4.945126 5.019287 30 C 6.885871 2.347561 3.614524 4.796038 4.583283 31 C 5.562686 1.357503 4.071303 3.683445 3.578865 32 H 8.144968 6.782958 6.471452 4.799462 3.128246 33 H 6.666074 3.205920 5.014105 4.343440 2.134548 34 H 4.152159 4.769463 5.741877 0.975560 3.286238 35 H 2.822897 2.265345 6.231182 3.363805 4.092874 36 H 2.442281 7.173577 10.638809 6.087351 6.902458 37 H 4.397506 8.757721 11.479123 6.705264 7.584994 38 H 6.747939 10.834070 12.819379 8.106238 9.091279 39 H 7.131512 9.718082 9.841005 5.810932 7.508433 40 H 4.946549 7.319176 8.013129 3.599360 5.587844 41 H 6.583233 4.515925 2.587876 2.250466 3.740385 42 H 8.850344 4.506813 2.602506 5.989204 5.979190 43 H 7.315495 2.561108 4.513189 5.765520 5.306068 44 H 4.017238 2.338603 6.208236 3.369706 2.074644 45 H 3.557985 3.883113 6.727773 2.684183 2.052803 46 H 4.230737 4.651827 5.529545 2.626310 5.193854 47 H 3.500451 4.364133 6.593254 3.946019 5.952682 48 H 4.624473 3.468726 4.890795 3.332522 5.206774 6 7 8 9 10 6 N 0.000000 7 N 2.274233 0.000000 8 N 4.621577 6.567805 0.000000 9 N 9.473744 11.658751 7.631658 0.000000 10 C 1.326039 1.359815 5.917955 10.375592 0.000000 11 C 2.213022 1.326083 5.747905 11.600640 2.087316 12 C 2.445233 3.612789 3.386765 10.076486 3.480130 13 C 3.294655 4.383374 2.995542 10.061751 4.266895 14 C 4.648753 5.865938 2.481073 10.060013 5.734786 15 C 5.751225 6.868823 3.174681 10.378468 6.755896 16 C 4.827851 6.476445 1.307636 8.892876 6.081715 17 C 6.213733 8.149137 2.312336 7.754963 7.533678 18 C 5.457408 7.534686 1.379930 6.858830 6.778836 19 C 8.534508 10.757828 6.478866 1.169968 9.509821 20 C 5.890779 8.111275 2.459373 5.395523 7.158636 21 C 6.923528 9.163528 3.741691 4.832477 8.166953 22 C 7.651638 9.923098 4.883100 3.512531 8.813186 23 C 7.484733 9.743914 5.088750 2.592218 8.559602 24 C 6.542336 8.763461 4.241952 3.512866 7.603752 25 C 5.681657 7.901078 2.858729 4.833446 6.852888 26 C 3.931855 4.228288 4.449105 11.411300 4.515674 27 C 4.261827 4.308268 5.224386 11.618844 4.586946 28 C 5.302592 4.795938 6.573243 12.944539 5.359493 29 C 5.987668 5.200183 7.239314 14.015514 6.009926 30 C 5.759117 5.130355 6.705785 13.853885 5.955769 31 C 4.798486 4.657497 5.373080 12.616498 5.253373 32 H 2.101063 2.150474 6.571128 10.188137 1.081619 33 H 3.241135 2.154102 6.190771 12.491880 3.148259 34 H 3.315628 5.100418 1.978124 8.228207 4.462175 35 H 5.110432 6.059779 3.322271 10.948361 6.122651 36 H 7.086024 9.039409 3.356139 7.708958 8.396383 37 H 7.359557 9.539687 4.090877 5.635399 8.624116 38 H 8.540406 10.800550 5.844385 3.496819 9.683982 39 H 6.714039 8.849013 4.877105 3.498061 7.658088 40 H 5.130608 7.258382 2.502388 5.646716 6.268624 41 H 4.079282 4.448065 4.983048 10.835642 4.438656 42 H 6.917079 5.894910 8.314026 15.026479 6.804985 43 H 6.554997 5.781180 7.460075 14.752645 6.716687 44 H 3.272635 3.977553 4.024955 10.936204 4.130898 45 H 2.539604 4.214439 2.778545 9.183899 3.774105 46 H 5.670313 6.947910 2.992970 9.658975 6.674112 47 H 6.678038 7.864670 3.478897 10.557043 7.740519 48 H 6.039394 6.810943 4.181152 11.343496 6.887081 11 12 13 14 15 11 C 0.000000 12 C 2.528102 0.000000 13 C 3.355709 1.551238 0.000000 14 C 4.747039 2.542303 1.563309 0.000000 15 C 5.822894 3.906651 2.550007 1.528667 0.000000 16 C 5.453580 2.962798 2.526113 1.501664 2.485467 17 C 7.243990 4.769097 4.819084 3.908428 4.685917 18 C 6.763875 4.387469 4.288672 3.668831 4.354186 19 C 10.617715 8.990280 8.968954 8.920755 9.269608 20 C 7.538600 5.378218 5.311728 4.931644 5.482815 21 C 8.626093 6.488991 6.594207 6.153078 6.754643 22 C 9.531403 7.563389 7.661279 7.351633 7.874988 23 C 9.483617 7.705421 7.673099 7.549315 7.945463 24 C 8.510187 6.802192 6.609137 6.599457 6.903849 25 C 7.489196 5.588068 5.342715 5.235576 5.597950 26 C 3.196281 2.510824 1.519720 2.534620 2.988063 27 C 3.625378 3.573717 2.534260 3.630154 3.670871 28 C 4.230302 4.707240 3.806033 4.778608 4.673176 29 C 4.482019 5.067228 4.349578 5.133145 5.114184 30 C 4.137200 4.382241 3.844654 4.424722 4.644551 31 C 3.489705 3.103795 2.555794 3.120491 3.608748 32 H 3.131898 4.466969 5.191442 6.649980 7.613667 33 H 1.081535 2.857779 3.559789 4.787214 5.818426 34 H 4.441959 2.647731 1.923837 2.487846 3.075484 35 H 4.820264 2.741727 2.163008 1.093113 2.146715 36 H 8.154177 5.717563 5.873888 4.943616 5.690167 37 H 8.913730 6.691405 6.908482 6.323722 7.014930 38 H 10.418672 8.456465 8.638805 8.284331 8.841730 39 H 8.714531 7.222095 6.930215 7.073041 7.260680 40 H 6.842483 5.033631 4.584824 4.607289 4.854642 41 H 3.982535 3.821785 2.734372 3.876930 3.826020 42 H 5.301916 6.112465 5.433028 6.185096 6.082925 43 H 4.765544 5.062723 4.692955 5.098769 5.358571 44 H 2.734532 1.091163 2.192674 2.775106 4.195645 45 H 3.317480 1.091198 2.176752 2.777221 4.199172 46 H 6.052566 4.218372 2.785804 2.167636 1.092845 47 H 6.771439 4.705249 3.504549 2.168626 1.091803 48 H 5.757346 4.222236 2.805103 2.170787 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.430680 0.000000 18 C 2.227321 1.375018 0.000000 19 C 7.731966 6.599135 5.688868 0.000000 20 C 3.591204 2.530718 1.463351 4.225560 0.000000 21 C 4.722917 3.006249 2.498292 3.711854 1.405346 22 C 5.977911 4.387168 3.768429 2.449398 2.426182 23 C 6.325687 5.201937 4.266616 1.422255 2.803306 24 C 5.540144 4.951018 3.761945 2.448246 2.427370 25 C 4.156682 3.775960 2.486353 3.711632 1.404850 26 C 3.863280 6.239744 5.770598 10.345052 6.792825 27 C 4.887326 7.254644 6.591238 10.616768 7.427452 28 C 6.140200 8.542318 7.942134 11.961304 8.807685 29 C 6.583659 8.984772 8.575193 12.992428 9.589276 30 C 5.866270 8.193316 7.968001 12.780956 9.114110 31 C 4.518259 6.827147 6.608592 11.524175 7.776539 32 H 6.894675 8.192880 7.345359 9.412793 7.531242 33 H 5.677277 7.575455 7.242830 11.475648 8.166383 34 H 2.469547 4.238353 3.231049 7.160564 3.847858 35 H 2.111673 4.242192 4.322178 9.795316 5.692106 36 H 3.489435 1.080478 2.219156 6.593698 2.936385 37 H 4.833095 2.701249 2.726093 4.577304 2.165004 38 H 6.865886 5.042102 4.641264 2.675815 3.408845 39 H 6.180711 5.895179 4.631837 2.674625 3.410394 40 H 3.777830 4.059388 2.691107 4.585488 2.154726 41 H 4.918541 7.175816 6.333745 9.877387 6.985915 42 H 7.648780 10.051412 9.653017 14.018062 10.662402 43 H 6.506361 8.741394 8.659831 13.661574 9.879030 44 H 3.296809 5.008424 4.916098 9.830878 6.052916 45 H 2.599284 3.953882 3.549148 8.088972 4.473299 46 H 2.772528 4.817865 4.200859 8.587539 5.095511 47 H 2.705539 4.512105 4.411877 9.440252 5.590386 48 H 3.439060 5.717169 5.409326 10.250333 6.530754 21 22 23 24 25 21 C 0.000000 22 C 1.383229 0.000000 23 C 2.412336 1.405563 0.000000 24 C 2.792704 2.432270 1.404090 0.000000 25 C 2.417742 2.791470 2.411530 1.384551 0.000000 26 C 8.097730 9.145076 9.085275 7.949693 6.726367 27 C 8.790379 9.708688 9.452880 8.204356 7.104151 28 C 10.171292 11.093225 10.818408 9.551345 8.473265 29 C 10.914276 11.934779 11.787637 10.577825 9.419911 30 C 10.373187 11.490313 11.504026 10.389609 9.145599 31 C 9.013113 10.150974 10.221258 9.156306 7.882073 32 H 8.472448 8.964922 8.596041 7.668260 7.095548 33 H 9.263522 10.258064 10.287469 9.316758 8.215035 34 H 5.212892 6.101128 5.917061 4.761202 3.563150 35 H 6.803021 8.073128 8.400673 7.538027 6.160946 36 H 2.892861 4.220650 5.268745 5.301464 4.311099 37 H 1.084791 2.130128 3.390050 3.877422 3.406528 38 H 2.144628 1.084427 2.162474 3.414948 3.875886 39 H 3.877408 3.415434 2.161358 1.084713 2.146661 40 H 3.400331 3.875789 3.394566 2.140003 1.084346 41 H 8.367740 9.172389 8.784164 7.481500 6.481830 42 H 11.992882 13.004340 12.831261 11.602423 10.465013 43 H 11.089236 12.258024 12.356431 11.290431 10.014893 44 H 7.072017 8.231614 8.512710 7.694183 6.441482 45 H 5.497898 6.572129 6.794195 6.001017 4.804178 46 H 6.429571 7.422247 7.325993 6.193556 4.968916 47 H 6.750120 7.911832 8.102356 7.172968 5.870331 48 H 7.821976 8.929162 8.948041 7.851270 6.571179 26 27 28 29 30 26 C 0.000000 27 C 1.396309 0.000000 28 C 2.408687 1.386219 0.000000 29 C 2.830239 2.432279 1.386470 0.000000 30 C 2.447131 2.788829 2.381404 1.390672 0.000000 31 C 1.396167 2.380228 2.720507 2.395479 1.385839 32 H 5.474637 5.390404 6.122033 6.865933 6.933467 33 H 3.074415 3.634985 3.996815 3.914624 3.389781 34 H 3.188929 3.608219 4.993688 5.876582 5.631037 35 H 2.752389 4.037295 4.992807 5.048554 4.090261 36 H 7.288126 8.327542 9.608802 10.016974 9.177968 37 H 8.417007 9.246477 10.610800 11.239843 10.576708 38 H 10.137471 10.746361 12.132201 12.943246 12.452240 39 H 8.158404 8.229862 9.527829 10.648604 10.601168 40 H 5.875236 6.136421 7.488568 8.488690 8.307871 41 H 2.150670 1.082749 2.146445 3.406095 3.871427 42 H 3.913772 3.408767 2.150226 1.083712 2.162966 43 H 3.414038 3.871996 3.378480 2.162635 1.083677 44 H 2.789265 4.040842 4.983057 5.043436 4.107005 45 H 3.456854 4.457755 5.681471 6.122688 5.440081 46 H 3.333510 3.684694 4.777684 5.482567 5.250934 47 H 3.990517 4.725694 5.643866 5.963001 5.396182 48 H 2.641630 3.175752 3.927737 4.247204 3.854953 31 32 33 34 35 31 C 0.000000 32 H 6.281662 0.000000 33 H 2.923039 4.164302 0.000000 34 H 4.427523 5.099282 5.005731 0.000000 35 H 2.814320 7.114021 4.642219 3.490410 0.000000 36 H 7.815162 9.016686 8.482521 5.280632 5.181452 37 H 9.197572 9.001484 9.472358 5.763279 6.821848 38 H 11.098184 9.808060 11.139848 7.138813 8.943907 39 H 9.441601 7.618183 9.564813 5.017202 8.073834 40 H 7.099905 6.554791 7.553034 2.714226 5.615841 41 H 3.370576 5.092148 4.258163 3.175656 4.525356 42 H 3.388863 7.605427 4.674520 6.931119 6.055691 43 H 2.137403 7.714104 3.858946 6.551680 4.562241 44 H 2.860670 5.168568 2.688364 3.614266 2.524415 45 H 4.123576 4.625205 3.796747 2.501956 3.102358 46 H 4.258552 7.422517 6.212552 2.656091 3.058827 47 H 4.406108 8.604030 6.716582 3.901243 2.502917 48 H 3.054943 7.777950 5.606833 3.730560 2.472812 36 37 38 39 40 36 H 0.000000 37 H 2.226828 0.000000 38 H 4.664227 2.452320 0.000000 39 H 6.324061 4.962113 4.311713 0.000000 40 H 4.799873 4.304504 4.960212 2.468448 0.000000 41 H 8.252638 8.934129 10.232369 7.402474 5.464327 42 H 11.079100 12.322022 14.017541 11.634381 9.515795 43 H 9.673854 11.208593 13.187500 11.555904 9.222568 44 H 5.882164 7.123191 9.065685 8.188222 5.956696 45 H 4.851968 5.678242 7.430967 6.520821 4.412648 46 H 5.835846 6.845634 8.434109 6.438900 4.127700 47 H 5.410615 6.904094 8.819354 7.615526 5.259369 48 H 6.718096 8.087233 9.908261 8.129799 5.755684 41 42 43 44 45 41 H 0.000000 42 H 4.291120 0.000000 43 H 4.954706 2.519151 0.000000 44 H 4.523516 6.042608 4.580906 0.000000 45 H 4.524148 7.178487 6.101428 1.768669 0.000000 46 H 3.526877 6.443260 6.084967 4.745579 4.406818 47 H 4.902125 6.881296 5.975601 4.866528 4.870182 48 H 3.535385 5.150525 4.559073 4.405652 4.752199 46 47 48 46 H 0.000000 47 H 1.772725 0.000000 48 H 1.773687 1.768706 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): 0.2363553 0.0710633 0.0644758 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 3119.7530766526 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.047925 0.000613 -0.004106 Rot= 0.999999 -0.000307 -0.000690 0.001275 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 832 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 832 6. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28919904 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 -0.000394916 0.000844780 -0.000426542 2 9 -0.000889286 0.000439700 0.000522549 3 9 -0.001677441 0.000527144 0.000870515 4 8 -0.002336395 0.000153855 0.001058120 5 7 -0.000356609 -0.001670175 0.001410241 6 7 -0.000182545 -0.001048093 0.000242641 7 7 -0.001522795 -0.000580639 -0.000289009 8 7 -0.000416804 0.000574681 0.000112450 9 7 -0.000740381 0.000698183 -0.000825365 10 6 -0.001541368 0.000408381 -0.000796322 11 6 0.002302626 0.001767565 0.000163182 12 6 0.001685157 0.000081053 -0.000522162 13 6 0.000620388 -0.000025567 0.000223117 14 6 0.000713667 0.000054985 0.000274509 15 6 0.000104449 -0.000219657 0.000263148 16 6 0.000421960 -0.000349603 -0.000415733 17 6 0.000048541 -0.000193023 -0.000097233 18 6 0.000573735 -0.000139658 -0.000261213 19 6 0.001305032 -0.001332801 0.001609359 20 6 0.000470252 -0.000125454 0.000191520 21 6 0.000753455 -0.000245328 -0.000948746 22 6 0.000538221 0.000087780 -0.001141995 23 6 0.000008772 0.000202908 -0.000092209 24 6 -0.001265535 0.000308793 0.000796048 25 6 -0.000719519 0.000226555 0.000162087 26 6 0.000100763 -0.000059232 -0.000680191 27 6 -0.000156201 -0.000163773 0.000235478 28 6 0.001734588 -0.000436183 -0.001049694 29 6 0.000058218 -0.000132254 -0.000024839 30 6 0.000082354 -0.000144283 0.000232056 31 6 0.000834654 0.000116251 -0.000388768 32 1 -0.000132309 -0.000028057 -0.000062624 33 1 -0.000029179 0.000057254 -0.000432130 34 1 0.000948975 -0.000110143 -0.000551706 35 1 -0.000339211 0.000438624 -0.000150855 36 1 0.000081043 -0.000102311 -0.000029373 37 1 -0.000332473 0.000287522 0.000000102 38 1 0.000368705 -0.000178616 0.000172952 39 1 0.000083460 -0.000060736 0.000321008 40 1 -0.000296834 0.000238659 -0.000165743 41 1 -0.000075274 0.000257001 0.000139016 42 1 0.000178757 -0.000068756 0.000022308 43 1 -0.000220948 0.000057541 0.000074557 44 1 -0.000464649 0.000308566 -0.000604858 45 1 0.000028750 -0.000444450 0.000700285 46 1 0.000106266 0.000173128 -0.000052095 47 1 -0.000172234 -0.000351689 0.000058592 48 1 0.000110116 -0.000100428 0.000153565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336395 RMS 0.000662585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486464 RMS 0.000465421 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= -3.42D-04 DEPred=-4.28D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 4.2426D-01 7.6466D-01 Trust test= 7.99D-01 RLast= 2.55D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00218 0.00385 0.00463 0.00617 0.00776 Eigenvalues --- 0.01083 0.01235 0.01323 0.01447 0.01519 Eigenvalues --- 0.01680 0.01708 0.01775 0.01805 0.01849 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 0.02351 Eigenvalues --- 0.02435 0.02481 0.02516 0.04233 0.04458 Eigenvalues --- 0.04940 0.05317 0.05391 0.05607 0.05622 Eigenvalues --- 0.05897 0.06759 0.07349 0.09570 0.12480 Eigenvalues --- 0.15651 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 0.16205 0.16484 Eigenvalues --- 0.17573 0.18728 0.19590 0.21827 0.22024 Eigenvalues --- 0.22362 0.22821 0.23215 0.23520 0.23723 Eigenvalues --- 0.23756 0.24305 0.24607 0.24926 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25150 Eigenvalues --- 0.26510 0.27327 0.28008 0.29272 0.29555 Eigenvalues --- 0.30085 0.31708 0.33665 0.34275 0.34438 Eigenvalues --- 0.34487 0.34520 0.34588 0.34777 0.35276 Eigenvalues --- 0.35352 0.35399 0.35424 0.35495 0.35530 Eigenvalues --- 0.35568 0.35693 0.35825 0.35932 0.36277 Eigenvalues --- 0.36806 0.40073 0.41440 0.42018 0.42290 Eigenvalues --- 0.42967 0.43044 0.44145 0.45142 0.46109 Eigenvalues --- 0.46500 0.46662 0.46725 0.46935 0.47178 Eigenvalues --- 0.47692 0.48021 0.48491 0.49025 0.50977 Eigenvalues --- 0.52884 0.53035 0.53557 0.56239 0.58810 Eigenvalues --- 0.63100 0.64398 1.22689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.97730802D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59429 0.21198 0.25801 -0.06428 Iteration 1 RMS(Cart)= 0.03468263 RMS(Int)= 0.00011086 Iteration 2 RMS(Cart)= 0.00031534 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29359 -0.00009 0.00154 -0.00096 0.00057 3.29417 R2 3.23302 0.00067 0.00037 0.00110 0.00147 3.23449 R3 2.56531 0.00111 0.00070 0.00085 0.00155 2.56686 R4 2.55272 -0.00195 -0.00175 -0.00119 -0.00294 2.54978 R5 2.66893 -0.00106 -0.00154 -0.00074 -0.00228 2.66665 R6 1.84354 -0.00059 -0.00105 -0.00018 -0.00123 1.84231 R7 2.57001 -0.00097 0.00048 -0.00149 -0.00101 2.56901 R8 2.54608 0.00130 0.00053 0.00146 0.00199 2.54807 R9 2.74066 -0.00183 -0.00158 -0.00167 -0.00324 2.73742 R10 2.50585 0.00005 -0.00006 0.00002 -0.00004 2.50581 R11 2.56968 -0.00037 -0.00016 -0.00036 -0.00053 2.56915 R12 2.50593 -0.00249 -0.00044 -0.00256 -0.00300 2.50293 R13 2.47107 -0.00060 -0.00072 -0.00013 -0.00085 2.47022 R14 2.60769 -0.00073 -0.00030 -0.00061 -0.00091 2.60678 R15 2.21092 -0.00130 -0.00022 -0.00049 -0.00070 2.21022 R16 2.04396 -0.00015 0.00016 -0.00046 -0.00030 2.04366 R17 2.04380 0.00031 0.00020 0.00035 0.00055 2.04435 R18 2.93141 -0.00104 -0.00036 -0.00121 -0.00158 2.92984 R19 2.06200 0.00065 0.00007 0.00115 0.00122 2.06322 R20 2.06207 0.00080 0.00047 0.00067 0.00114 2.06321 R21 2.95423 -0.00129 -0.00081 -0.00098 -0.00179 2.95243 R22 2.87185 0.00016 0.00115 -0.00095 0.00021 2.87206 R23 2.88876 0.00013 -0.00005 0.00020 0.00016 2.88892 R24 2.83773 -0.00124 -0.00073 -0.00120 -0.00192 2.83581 R25 2.06568 0.00055 0.00026 0.00067 0.00092 2.06661 R26 2.06518 -0.00003 -0.00004 -0.00015 -0.00019 2.06499 R27 2.06321 0.00034 0.00002 0.00057 0.00059 2.06379 R28 2.06576 -0.00018 0.00005 -0.00022 -0.00018 2.06559 R29 2.59841 0.00028 0.00006 0.00022 0.00028 2.59869 R30 2.04181 -0.00005 0.00009 -0.00016 -0.00007 2.04174 R31 2.76533 0.00011 -0.00014 0.00037 0.00023 2.76556 R32 2.68767 0.00113 0.00029 0.00139 0.00168 2.68936 R33 2.65572 -0.00085 -0.00021 -0.00097 -0.00118 2.65454 R34 2.65478 -0.00121 -0.00011 -0.00145 -0.00156 2.65323 R35 2.61392 0.00037 -0.00019 0.00056 0.00037 2.61429 R36 2.04996 0.00038 0.00022 0.00050 0.00072 2.05068 R37 2.65613 -0.00096 -0.00000 -0.00124 -0.00124 2.65489 R38 2.04927 0.00011 0.00015 0.00008 0.00023 2.04950 R39 2.65334 -0.00070 -0.00012 -0.00085 -0.00097 2.65237 R40 2.61642 0.00046 -0.00016 0.00066 0.00050 2.61692 R41 2.04981 -0.00002 0.00016 -0.00013 0.00003 2.04984 R42 2.04912 0.00012 0.00010 0.00008 0.00019 2.04930 R43 2.63864 -0.00030 0.00016 -0.00058 -0.00043 2.63821 R44 2.63837 0.00007 -0.00002 0.00010 0.00009 2.63846 R45 2.61958 0.00005 0.00034 -0.00014 0.00019 2.61977 R46 2.04610 -0.00015 -0.00012 -0.00005 -0.00017 2.04593 R47 2.62005 -0.00014 0.00027 -0.00023 0.00004 2.62009 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 2.61886 -0.00022 -0.00009 -0.00019 -0.00028 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3.12879 D26 -0.00939 0.00018 0.00242 0.00284 0.00527 -0.00413 D27 -3.12672 -0.00013 -0.00519 0.00094 -0.00424 -3.13097 D28 0.00990 -0.00002 -0.00139 0.00031 -0.00107 0.00883 D29 3.14052 0.00000 -0.00090 0.00014 -0.00076 3.13976 D30 1.01628 0.00022 -0.00134 -0.00740 -0.00873 1.00755 D31 3.13747 -0.00043 -0.00488 -0.00760 -0.01248 3.12499 D32 -1.02551 0.00005 -0.00310 -0.00669 -0.00979 -1.03530 D33 3.14079 0.00024 -0.00100 -0.00699 -0.00799 3.13279 D34 -1.02121 -0.00042 -0.00454 -0.00720 -0.01173 -1.03294 D35 1.09899 0.00006 -0.00276 -0.00628 -0.00905 1.08995 D36 -1.05509 0.00023 -0.00093 -0.00632 -0.00726 -1.06234 D37 1.06610 -0.00042 -0.00447 -0.00653 -0.01100 1.05510 D38 -3.09688 0.00006 -0.00270 -0.00562 -0.00831 -3.10519 D39 -1.04803 0.00027 0.01796 0.00507 0.02304 -1.02499 D40 1.09891 0.00011 0.01573 0.00231 0.01803 1.11694 D41 -3.12617 -0.00017 0.01515 0.00291 0.01805 -3.10812 D42 3.12508 0.00059 0.01923 0.00597 0.02521 -3.13290 D43 -1.01116 0.00043 0.01700 0.00320 0.02020 -0.99097 D44 1.04694 0.00014 0.01642 0.00381 0.02022 1.06716 D45 1.01439 0.00043 0.01957 0.00411 0.02368 1.03807 D46 -3.12185 0.00027 0.01733 0.00134 0.01867 -3.10319 D47 -1.06375 -0.00001 0.01675 0.00194 0.01870 -1.04506 D48 -0.02463 -0.00007 -0.00271 0.00955 0.00684 -0.01779 D49 -3.13509 0.00003 -0.00168 0.01311 0.01143 -3.12366 D50 2.04757 0.00026 -0.00135 0.00884 0.00750 2.05507 D51 -1.06288 0.00036 -0.00032 0.01240 0.01208 -1.05080 D52 -2.12764 -0.00001 -0.00154 0.00978 0.00825 -2.11939 D53 1.04509 0.00009 -0.00051 0.01334 0.01284 1.05793 D54 1.03147 -0.00067 -0.00498 -0.00403 -0.00901 1.02246 D55 3.12751 -0.00067 -0.00481 -0.00375 -0.00856 3.11895 D56 -1.06534 -0.00050 -0.00408 -0.00262 -0.00670 -1.07204 D57 -1.12338 0.00042 -0.00007 -0.00148 -0.00155 -1.12494 D58 0.97266 0.00042 0.00009 -0.00120 -0.00111 0.97155 D59 3.06299 0.00059 0.00083 -0.00007 0.00076 3.06375 D60 3.09826 -0.00006 -0.00200 -0.00278 -0.00477 3.09349 D61 -1.08888 -0.00006 -0.00183 -0.00250 -0.00432 -1.09321 D62 1.00145 0.00011 -0.00109 -0.00136 -0.00246 0.99899 D63 2.33272 -0.00027 0.00425 -0.00833 -0.00408 2.32864 D64 -0.83513 0.00007 0.01250 -0.00629 0.00621 -0.82892 D65 -1.79441 -0.00021 0.00130 -0.00982 -0.00851 -1.80292 D66 1.32093 0.00013 0.00955 -0.00777 0.00178 1.32270 D67 0.27666 0.00006 0.00394 -0.00825 -0.00431 0.27235 D68 -2.89119 0.00040 0.01219 -0.00620 0.00598 -2.88521 D69 -0.00586 -0.00016 -0.00028 -0.00332 -0.00360 -0.00946 D70 -3.13566 -0.00018 -0.00080 -0.00313 -0.00393 -3.13959 D71 3.11825 -0.00001 -0.00048 -0.00033 -0.00081 3.11744 D72 -0.01155 -0.00003 -0.00099 -0.00014 -0.00113 -0.01268 D73 3.00780 -0.00003 -0.00296 0.00078 -0.00218 3.00561 D74 -0.13644 -0.00001 -0.00293 0.00111 -0.00182 -0.13826 D75 -0.14619 -0.00001 -0.00241 0.00057 -0.00184 -0.14803 D76 2.99276 0.00001 -0.00238 0.00090 -0.00148 2.99128 D77 3.13603 -0.00001 -0.00058 0.00009 -0.00049 3.13554 D78 -0.01384 -0.00006 -0.00107 -0.00096 -0.00203 -0.01587 D79 -0.00295 -0.00002 -0.00061 -0.00024 -0.00085 -0.00380 D80 3.13036 -0.00008 -0.00110 -0.00129 -0.00239 3.12797 D81 -3.13712 0.00001 0.00047 0.00008 0.00054 -3.13658 D82 -0.00348 0.00003 0.00070 0.00038 0.00108 -0.00240 D83 0.00189 0.00003 0.00050 0.00040 0.00090 0.00279 D84 3.13553 0.00005 0.00073 0.00070 0.00143 3.13696 D85 0.00240 -0.00001 0.00017 -0.00020 -0.00003 0.00237 D86 3.13925 -0.00001 0.00009 -0.00032 -0.00024 3.13901 D87 -3.13103 0.00005 0.00066 0.00084 0.00150 -3.12953 D88 0.00582 0.00005 0.00057 0.00072 0.00129 0.00711 D89 3.13903 0.00003 0.00048 0.00038 0.00086 3.13988 D90 -0.00075 0.00003 0.00039 0.00049 0.00088 0.00013 D91 0.00216 0.00003 0.00056 0.00050 0.00106 0.00322 D92 -3.13761 0.00003 0.00047 0.00061 0.00108 -3.13653 D93 -3.14007 -0.00003 -0.00059 -0.00022 -0.00081 -3.14088 D94 0.00445 -0.00004 -0.00064 -0.00061 -0.00125 0.00320 D95 -0.00030 -0.00003 -0.00050 -0.00033 -0.00083 -0.00113 D96 -3.13896 -0.00004 -0.00056 -0.00071 -0.00127 -3.14023 D97 -0.00029 -0.00000 0.00005 -0.00012 -0.00007 -0.00036 D98 -3.13391 -0.00002 -0.00018 -0.00041 -0.00059 -3.13450 D99 3.13836 0.00001 0.00011 0.00026 0.00037 3.13873 D100 0.00474 -0.00001 -0.00012 -0.00003 -0.00015 0.00459 D101 -3.10901 -0.00001 0.00070 0.00070 0.00140 -3.10762 D102 0.03089 -0.00006 -0.00054 -0.00006 -0.00060 0.03029 D103 0.00309 -0.00011 -0.00028 -0.00267 -0.00295 0.00014 D104 -3.14019 -0.00016 -0.00152 -0.00343 -0.00495 3.13805 D105 -0.01408 0.00001 -0.00310 0.00196 -0.00114 -0.01522 D106 3.10834 0.00002 -0.00111 -0.00027 -0.00138 3.10696 D107 -3.12562 0.00012 -0.00212 0.00543 0.00331 -3.12231 D108 -0.00320 0.00012 -0.00013 0.00320 0.00307 -0.00013 D109 3.13836 0.00006 0.00014 0.00138 0.00152 3.13988 D110 -0.00085 0.00003 0.00055 0.00036 0.00092 0.00007 D111 -0.00154 0.00010 0.00139 0.00214 0.00353 0.00199 D112 -3.14074 0.00007 0.00180 0.00113 0.00293 -3.13782 D113 -3.14069 0.00002 0.00002 0.00058 0.00060 -3.14009 D114 0.00146 -0.00003 -0.00001 -0.00095 -0.00096 0.00050 D115 -0.00149 0.00006 -0.00039 0.00160 0.00120 -0.00029 D116 3.14065 -0.00000 -0.00042 0.00007 -0.00035 3.14030 D117 0.00143 -0.00005 -0.00002 -0.00112 -0.00114 0.00029 D118 3.13931 -0.00004 0.00070 -0.00188 -0.00118 3.13813 D119 -3.14071 0.00001 0.00001 0.00042 0.00043 -3.14029 D120 -0.00284 0.00001 0.00073 -0.00034 0.00039 -0.00245 D121 3.12362 -0.00004 0.00225 -0.00350 -0.00125 3.12237 D122 0.00094 -0.00005 0.00028 -0.00131 -0.00103 -0.00009 D123 -0.01433 -0.00004 0.00154 -0.00276 -0.00122 -0.01555 D124 -3.13701 -0.00005 -0.00042 -0.00057 -0.00100 -3.13800 Item Value Threshold Converged? Maximum Force 0.002486 0.000002 NO RMS Force 0.000465 0.000001 NO Maximum Displacement 0.156199 0.000006 NO RMS Displacement 0.034749 0.000004 NO Predicted change in Energy=-9.904409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940145 8.019397 6.708987 2 9 0 -1.974210 10.842181 2.900008 3 9 0 2.356435 9.463946 -0.068830 4 8 0 1.122937 8.383156 4.433578 5 7 0 1.135906 11.199669 5.023071 6 7 0 2.242684 10.941213 5.768976 7 7 0 2.634668 12.641183 4.307169 8 7 0 -0.470959 7.346468 6.509252 9 7 0 3.677009 4.153874 12.063650 10 6 0 3.101083 11.835377 5.297863 11 6 0 1.393381 12.203176 4.160049 12 6 0 -0.050449 10.377734 5.147040 13 6 0 -0.026365 9.162957 4.183978 14 6 0 -1.320616 8.312408 4.390016 15 6 0 -1.331948 7.094497 3.466087 16 6 0 -1.447064 7.877226 5.820598 17 6 0 -2.175421 7.318260 8.070322 18 6 0 -0.860439 7.026436 7.793294 19 6 0 2.900029 4.643200 11.339208 20 6 0 0.102029 6.418447 8.712943 21 6 0 -0.208562 6.228705 10.069694 22 6 0 0.701996 5.647002 10.933621 23 6 0 1.958540 5.240266 10.454643 24 6 0 2.282529 5.426878 9.101783 25 6 0 1.361725 6.009320 8.247034 26 6 0 0.074530 9.649380 2.747632 27 6 0 1.178851 9.316901 1.960879 28 6 0 1.276064 9.801461 0.665641 29 6 0 0.309371 10.618472 0.099641 30 6 0 -0.796314 10.957361 0.872259 31 6 0 -0.892258 10.472368 2.166753 32 1 0 4.104441 11.910072 5.694411 33 1 0 0.652566 12.583787 3.469634 34 1 0 0.974614 7.946834 5.292687 35 1 0 -2.179261 8.946754 4.152739 36 1 0 -2.729397 7.149933 8.982533 37 1 0 -1.170168 6.547330 10.458782 38 1 0 0.451760 5.507865 11.979694 39 1 0 3.251783 5.112260 8.730033 40 1 0 1.610268 6.147147 7.200493 41 1 0 1.957425 8.683911 2.367445 42 1 0 0.420887 10.978883 -0.916282 43 1 0 -1.582225 11.595145 0.484602 44 1 0 -0.928318 11.000895 4.965201 45 1 0 -0.085559 10.026829 6.180317 46 1 0 -0.455330 6.468793 3.650829 47 1 0 -2.228151 6.492808 3.631921 48 1 0 -1.319707 7.404845 2.418080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838332 0.000000 3 F 8.722344 5.428446 0.000000 4 O 4.671022 4.241575 4.791795 0.000000 5 N 5.437889 3.782594 5.516329 2.877571 0.000000 6 N 6.023483 5.101273 6.022893 3.095283 1.359460 7 N 7.629428 5.143760 5.414944 4.520189 2.199265 8 N 2.567023 5.244656 7.466527 2.814898 4.431468 9 N 9.348872 12.674465 13.309314 9.090001 10.279600 10 C 7.283503 5.700417 5.914353 4.071594 2.083640 11 C 6.540684 3.844565 5.129743 3.839337 1.348379 12 C 4.043733 2.994281 5.816648 2.421612 1.448580 13 C 4.021630 2.874452 4.884128 1.411128 2.490612 14 C 2.843652 3.007833 5.893051 2.444965 3.843376 15 C 3.736060 3.844227 5.631526 2.936518 5.036560 16 C 1.743198 4.195079 7.188160 2.963898 4.283271 17 C 1.711616 6.260244 9.559680 5.023851 5.942723 18 C 2.546933 6.304336 8.837575 4.130637 5.392161 19 C 8.182010 11.550137 12.396710 8.051898 9.273241 20 C 3.979159 7.594104 9.564358 4.818227 6.127328 21 C 4.686414 8.706668 10.946947 6.179026 7.210165 22 C 6.061434 9.934330 11.762659 7.065005 8.121268 23 C 6.763921 10.194140 11.346421 6.843188 8.105133 24 C 6.302614 9.268621 10.020155 5.645917 7.160708 25 C 4.991201 7.942021 9.059662 4.498285 6.114299 26 C 5.238076 2.375569 3.629591 2.354760 2.950854 27 C 6.418269 3.626326 2.351179 2.643718 3.594952 28 C 7.581175 4.079189 1.349283 4.028943 4.578409 29 C 7.810122 3.620338 2.356222 4.943838 5.026044 30 C 6.877138 2.347865 3.613276 4.795106 4.584913 31 C 5.553629 1.358324 4.070474 3.682976 3.577844 32 H 8.111283 6.774886 6.500307 4.787296 3.125311 33 H 6.650912 3.202752 5.015706 4.335405 2.136017 34 H 4.163713 4.775302 5.740812 0.974908 3.267972 35 H 2.823710 2.281234 6.217851 3.361699 4.101638 36 H 2.443234 7.155425 10.637082 6.087225 6.856987 37 H 4.400087 8.730825 11.479294 6.703110 7.517260 38 H 6.752271 10.806524 12.823623 8.103188 9.014394 39 H 7.132744 9.702174 9.856916 5.804332 7.434719 40 H 4.945013 7.306572 8.025021 3.590689 5.522151 41 H 6.578507 4.516582 2.589034 2.248494 3.749171 42 H 8.843066 4.507688 2.599915 5.987626 5.986310 43 H 7.305675 2.560233 4.512354 5.764475 5.304936 44 H 3.997195 2.320367 6.204296 3.367911 2.074580 45 H 3.529580 3.871980 6.732905 2.685744 2.051036 46 H 4.234502 4.690123 5.541915 2.601616 5.176511 47 H 3.507954 4.417831 6.598609 3.930122 5.950354 48 H 4.627675 3.532126 4.892713 3.314488 5.216963 6 7 8 9 10 6 N 0.000000 7 N 2.276056 0.000000 8 N 4.564434 6.521357 0.000000 9 N 9.367399 11.544864 7.632144 0.000000 10 C 1.326019 1.359537 5.863212 10.252465 0.000000 11 C 2.214162 1.324495 5.708076 11.509696 2.084740 12 C 2.441879 3.610878 3.349781 10.023466 3.475575 13 C 3.289832 4.381134 2.983989 10.044656 4.261866 14 C 4.637807 5.864250 2.479137 10.057550 5.725987 15 C 5.733979 6.870748 3.172640 10.375693 6.744116 16 C 4.796345 6.453394 1.307184 8.893547 6.051930 17 C 6.159678 8.101344 2.311477 7.759571 7.478794 18 C 5.390057 7.476244 1.379449 6.861194 6.711688 19 C 8.433537 10.653062 6.480717 1.169596 9.394982 20 C 5.805580 8.034150 2.458819 5.397778 7.071084 21 C 6.834655 9.078024 3.740988 4.835126 8.072106 22 C 7.554862 9.826681 4.882525 3.515266 8.707088 23 C 7.384918 9.644800 5.089663 2.592737 8.449454 24 C 6.443374 8.669401 4.241195 3.512516 7.497246 25 C 5.589313 7.818218 2.857723 4.834229 6.757656 26 C 3.936781 4.235251 4.444182 11.400291 4.521315 27 C 4.274545 4.321497 5.224192 11.617384 4.601430 28 C 5.317652 4.813580 6.574715 12.945052 5.378196 29 C 5.998602 5.215521 7.238649 14.009622 6.024618 30 C 5.763125 5.138629 6.702245 13.839988 5.962096 31 C 4.798301 4.660938 5.367126 12.599608 5.254371 32 H 2.100092 2.149231 6.513427 10.045322 1.081460 33 H 3.242453 2.152554 6.158823 12.412404 3.146073 34 H 3.286511 5.075819 1.982461 8.217994 4.432004 35 H 5.113089 6.070137 3.321500 10.947607 6.126784 36 H 7.030102 8.988106 3.355039 7.714382 8.338146 37 H 7.276541 9.458022 4.089781 5.639092 8.534760 38 H 8.444033 10.701260 5.844451 3.498939 9.576179 39 H 6.615348 8.753699 4.876716 3.494613 7.550020 40 H 5.043040 7.182842 2.499537 5.647553 6.180492 41 H 4.092334 4.458833 4.984011 10.839492 4.452756 42 H 6.929144 5.911726 8.314348 15.022040 6.821482 43 H 6.556078 5.786916 7.455373 14.734531 6.720012 44 H 3.271830 3.977238 3.993509 10.884792 4.128329 45 H 2.534959 4.212264 2.727832 9.124808 3.768854 46 H 5.636343 6.933777 2.990174 9.654565 6.645375 47 H 6.659104 7.868004 3.477857 10.556305 7.727816 48 H 6.035315 6.828249 4.178692 11.339003 6.889568 11 12 13 14 15 11 C 0.000000 12 C 2.528049 0.000000 13 C 3.355471 1.550404 0.000000 14 C 4.749394 2.540075 1.562360 0.000000 15 C 5.831603 3.904803 2.549203 1.528751 0.000000 16 C 5.435016 2.942237 2.519923 1.500646 2.483875 17 C 7.203401 4.735131 4.808847 3.906875 4.686203 18 C 6.714076 4.346257 4.276396 3.667123 4.353352 19 C 10.533924 8.940534 8.954848 8.920101 9.268470 20 C 7.473923 5.330561 5.297201 4.929372 5.481135 21 C 8.554790 6.439874 6.579109 6.151197 6.754200 22 C 9.452127 7.512026 7.645268 7.349430 7.873769 23 C 9.403374 7.655082 7.658237 7.547889 7.943891 24 C 8.433832 6.752315 6.593487 6.596187 6.899744 25 C 7.420802 5.539607 5.327348 5.232185 5.593831 26 C 3.202525 2.510633 1.519829 2.536011 3.003628 27 C 3.634963 3.576055 2.533460 3.627265 3.675438 28 C 4.241802 4.708998 3.805616 4.778179 4.687417 29 C 4.491467 5.065931 4.348914 5.136351 5.142498 30 C 4.142026 4.377902 3.844501 4.432299 4.683648 31 C 3.491858 3.098339 2.556077 3.129188 3.645766 32 H 3.128901 4.462150 5.185712 6.638967 7.596677 33 H 1.081825 2.859123 3.559960 4.794291 5.837003 34 H 4.424328 2.642204 1.926174 2.493299 3.063196 35 H 4.834057 2.751032 2.163950 1.093602 2.149485 36 H 8.111037 5.683878 5.863853 4.942391 5.690968 37 H 8.845023 6.643823 6.893689 6.322030 7.015936 38 H 10.337345 8.405535 8.623311 8.283115 8.841975 39 H 8.638258 7.174106 6.915273 7.069903 7.255961 40 H 6.779883 4.987235 4.568701 4.601871 4.847669 41 H 3.989586 3.824493 2.732161 3.869672 3.814869 42 H 5.311663 6.111252 5.432336 6.188677 6.112777 43 H 4.767897 5.056358 4.692720 5.108528 5.404416 44 H 2.735697 1.091810 2.191311 2.777175 4.203594 45 H 3.317414 1.091801 2.176039 2.769438 4.185582 46 H 6.046501 4.205044 2.779708 2.166572 1.092746 47 H 6.782530 4.704319 3.504614 2.170085 1.092113 48 H 5.780941 4.230403 2.807505 2.170761 1.093061 16 17 18 19 20 16 C 0.000000 17 C 2.429857 0.000000 18 C 2.226994 1.375166 0.000000 19 C 7.733770 6.603162 5.691611 0.000000 20 C 3.590737 2.531680 1.463472 4.228188 0.000000 21 C 4.722958 3.008846 2.498663 3.713331 1.404721 22 C 5.977907 4.389888 3.769045 2.450197 2.426211 23 C 6.326617 5.205063 4.268469 1.423145 2.805042 24 C 5.538975 4.951217 3.761512 2.449802 2.426723 25 C 4.155233 3.775706 2.485643 3.714055 1.404027 26 C 3.859909 6.231166 5.763047 10.337334 6.784146 27 C 4.885236 7.250586 6.589537 10.618804 7.426369 28 C 6.139356 8.538638 7.941590 11.965365 8.808077 29 C 6.582465 8.977602 8.571084 12.990121 9.584998 30 C 5.864875 8.182731 7.959711 12.770614 9.104125 31 C 4.515878 6.815206 6.597987 11.510629 7.763730 32 H 6.862869 8.134270 7.273599 9.280182 7.435643 33 H 5.664556 7.542520 7.201900 11.403254 8.112139 34 H 2.479528 4.246537 3.235365 7.154135 3.846495 35 H 2.112286 4.242577 4.322100 9.796177 5.691404 36 H 3.488720 1.080441 2.218681 6.597580 2.936788 37 H 4.833017 2.703629 2.725858 4.579013 2.164036 38 H 6.866868 5.046068 4.642615 2.674301 3.409272 39 H 6.179726 5.895438 4.631621 2.674238 3.409892 40 H 3.774196 4.057037 2.688671 4.588498 2.153113 41 H 4.915847 7.174135 6.334621 9.884755 6.988574 42 H 7.648207 10.044900 9.649888 14.017277 10.659326 43 H 6.504924 8.728503 8.649339 13.647073 9.866130 44 H 3.279956 4.975825 4.878426 9.782867 6.008828 45 H 2.569803 3.908450 3.493493 8.031896 4.412460 46 H 2.770400 4.817907 4.199416 8.585010 5.092954 47 H 2.704998 4.514815 4.412756 9.440421 5.590353 48 H 3.437512 5.717305 5.408054 10.247896 6.528370 21 22 23 24 25 21 C 0.000000 22 C 1.383425 0.000000 23 C 2.412785 1.404905 0.000000 24 C 2.790217 2.429438 1.403576 0.000000 25 C 2.415786 2.790030 2.412710 1.384815 0.000000 26 C 8.086641 9.133629 9.076773 7.942293 6.719400 27 C 8.787193 9.705960 9.453619 8.206272 7.105581 28 C 10.168821 11.091461 10.821037 9.556068 8.477334 29 C 10.905974 11.926642 11.784351 10.577549 9.419753 30 C 10.358496 11.475010 11.493323 10.382224 9.139340 31 C 8.996255 10.133301 10.207403 9.144992 7.872043 32 H 8.367976 8.846016 8.470597 7.547274 6.989796 33 H 9.202684 10.189825 10.218768 9.251985 8.157823 34 H 5.212645 6.097843 5.910957 4.750793 3.554150 35 H 6.803072 8.072816 8.400800 7.535922 6.158762 36 H 2.895719 4.223744 5.271688 5.301183 4.310364 37 H 1.085172 2.130977 3.390759 3.875303 3.404668 38 H 2.145632 1.084549 2.160504 3.411839 3.874564 39 H 3.874936 3.412208 2.159431 1.084729 2.147166 40 H 3.398104 3.874449 3.396060 2.141408 1.084444 41 H 8.369240 9.174873 8.789850 7.487674 6.486745 42 H 11.985494 12.997237 12.829421 11.603968 10.466522 43 H 11.070665 12.238467 12.341930 11.280055 10.006180 44 H 7.024791 8.181939 8.464796 7.647909 6.397698 45 H 5.437658 6.511300 6.734938 5.941578 4.744083 46 H 6.428092 7.419825 7.323110 6.188243 4.963659 47 H 6.752289 7.913026 8.102270 7.169506 5.866876 48 H 7.820815 8.927023 8.945315 7.846039 6.566146 26 27 28 29 30 26 C 0.000000 27 C 1.396083 0.000000 28 C 2.408630 1.386322 0.000000 29 C 2.829513 2.431931 1.386491 0.000000 30 C 2.446672 2.788813 2.381921 1.390800 0.000000 31 C 1.396212 2.380543 2.721227 2.395457 1.385690 32 H 5.480367 5.405818 6.142840 6.882749 6.941052 33 H 3.076712 3.636738 3.999058 3.916261 3.389819 34 H 3.191570 3.608288 4.994003 5.877748 5.633794 35 H 2.747286 4.027180 4.982936 5.041382 4.088598 36 H 7.278958 8.323087 9.604427 10.008528 9.165689 37 H 8.404394 9.241363 10.605614 11.228315 10.558862 38 H 10.125484 10.743095 12.129396 12.933454 12.435023 39 H 8.152884 8.233924 9.535538 10.651752 10.597023 40 H 5.869591 6.138975 7.494664 8.491594 8.305199 41 H 2.149876 1.082659 2.146930 3.406104 3.871335 42 H 3.913030 3.408041 2.149449 1.083712 2.163544 43 H 3.413523 3.872122 3.379333 2.163381 1.083837 44 H 2.783866 4.037568 4.978370 5.035057 4.095302 45 H 3.457084 4.461658 5.684757 6.122143 5.435673 46 H 3.348529 3.692993 4.797473 5.515028 5.289986 47 H 4.006027 4.730280 5.659110 5.994758 5.440415 48 H 2.662788 3.179274 3.943709 4.284443 3.909459 31 32 33 34 35 31 C 0.000000 32 H 6.283181 0.000000 33 H 2.922682 4.161606 0.000000 34 H 4.431139 5.066010 4.992852 0.000000 35 H 2.815673 7.116383 4.659816 3.499463 0.000000 36 H 7.801827 8.953882 8.447277 5.288640 5.182482 37 H 9.178285 8.903917 9.413255 5.766042 6.822146 38 H 11.079102 9.686853 11.069332 7.137087 8.944800 39 H 9.432946 7.493482 9.500076 5.003564 8.071629 40 H 7.092863 6.457591 7.501122 2.698639 5.611339 41 H 3.370394 5.107494 4.257524 3.172734 4.513151 42 H 3.389102 7.624758 4.676072 6.931899 6.048578 43 H 2.136893 7.718773 3.857735 6.554790 4.563514 44 H 2.848149 5.165947 2.690996 3.613265 2.538592 45 H 4.118005 4.619395 3.798772 2.497645 3.108250 46 H 4.292086 7.387506 6.217187 2.631547 3.060088 47 H 4.446147 8.585006 6.739799 3.889734 2.509082 48 H 3.107343 7.775139 5.640662 3.717664 2.474946 36 37 38 39 40 36 H 0.000000 37 H 2.230166 0.000000 38 H 4.668953 2.454447 0.000000 39 H 6.323795 4.960005 4.307776 0.000000 40 H 4.797284 4.302025 4.958991 2.470841 0.000000 41 H 8.250986 8.934011 10.234727 7.410437 5.469372 42 H 11.071210 12.311060 14.008540 11.639700 9.520626 43 H 9.658713 11.186354 13.165456 11.549136 9.218236 44 H 5.849166 7.076169 9.015604 8.143907 5.916064 45 H 4.808203 5.620370 7.371738 6.464664 4.355286 46 H 5.836300 6.845830 8.433042 6.432820 4.119498 47 H 5.414065 6.908569 8.822548 7.610934 5.252393 48 H 6.718947 8.087681 9.907628 8.123743 5.747871 41 42 43 44 45 41 H 0.000000 42 H 4.290770 0.000000 43 H 4.954745 2.520855 0.000000 44 H 4.521534 6.034292 4.566892 0.000000 45 H 4.529372 7.178065 6.094325 1.770750 0.000000 46 H 3.517841 6.478207 6.129793 4.742493 4.381171 47 H 4.890693 6.915810 6.029650 4.877504 4.855339 48 H 3.518262 5.188582 4.622323 4.424092 4.748931 46 47 48 46 H 0.000000 47 H 1.773085 0.000000 48 H 1.772854 1.769319 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): 0.2369343 0.0714903 0.0647018 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 3122.6891804897 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.003306 0.000077 0.002586 Rot= 1.000000 0.000108 -0.000023 -0.000183 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2826 2376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2199 1151. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28930220 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 -0.000013152 0.000036863 -0.000222349 2 9 -0.000510028 -0.000032310 0.000216638 3 9 -0.000712736 0.000246307 0.000380012 4 8 -0.000773799 0.000083793 0.000277159 5 7 -0.000647597 -0.001103881 0.000404514 6 7 -0.000048528 0.000179040 -0.000299074 7 7 -0.000612283 -0.000495889 0.000207689 8 7 -0.000224205 -0.000090288 -0.000132039 9 7 -0.000486253 0.000166825 -0.000259041 10 6 0.000271284 0.000218034 -0.000154456 11 6 0.000540111 0.000736128 0.000090681 12 6 0.000665228 0.000245820 -0.000085273 13 6 0.000424172 -0.000007824 0.000316710 14 6 0.000424513 -0.000001459 0.000046238 15 6 0.000004476 -0.000033865 0.000070791 16 6 -0.000158920 0.000021323 0.000026138 17 6 0.000111809 0.000103756 0.000164178 18 6 0.000121269 -0.000133864 -0.000117822 19 6 0.000861466 -0.000287247 0.000414683 20 6 0.000133316 -0.000052768 0.000098011 21 6 0.000271971 -0.000099158 -0.000293710 22 6 0.000092610 0.000067520 -0.000499097 23 6 -0.000147635 -0.000016054 0.000073805 24 6 -0.000484975 0.000120540 0.000234258 25 6 -0.000159230 0.000052432 0.000080123 26 6 0.000076597 -0.000024103 -0.000193575 27 6 -0.000075979 -0.000146218 0.000026119 28 6 0.000745368 -0.000231807 -0.000509648 29 6 -0.000001568 -0.000015734 0.000011866 30 6 0.000022197 -0.000071226 0.000075962 31 6 0.000427662 0.000004588 -0.000207871 32 1 0.000043385 0.000018366 0.000015471 33 1 -0.000081985 -0.000022763 -0.000143506 34 1 0.000179849 0.000157553 -0.000185304 35 1 -0.000190795 0.000273061 -0.000180479 36 1 0.000031355 -0.000020370 0.000022317 37 1 -0.000138099 0.000108701 0.000010862 38 1 0.000113131 -0.000067163 0.000079927 39 1 0.000061230 -0.000029524 0.000095663 40 1 -0.000074372 0.000057085 -0.000035185 41 1 -0.000054271 0.000110641 0.000080573 42 1 0.000068794 -0.000033090 0.000001958 43 1 -0.000091461 0.000022326 0.000032892 44 1 -0.000043291 0.000087441 -0.000252142 45 1 -0.000010489 -0.000097135 0.000197630 46 1 0.000022121 0.000106791 -0.000009996 47 1 -0.000046713 -0.000103775 0.000019825 48 1 0.000074450 -0.000007422 0.000007876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103881 RMS 0.000268491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838203 RMS 0.000155935 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= -1.03D-04 DEPred=-9.90D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 7.1352D-01 2.5367D-01 Trust test= 1.04D+00 RLast= 8.46D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00217 0.00385 0.00583 0.00615 0.00761 Eigenvalues --- 0.01065 0.01231 0.01299 0.01493 0.01586 Eigenvalues --- 0.01683 0.01730 0.01804 0.01817 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 0.02257 0.02326 0.02430 Eigenvalues --- 0.02452 0.02496 0.02515 0.04271 0.04469 Eigenvalues --- 0.04977 0.05338 0.05379 0.05594 0.05618 Eigenvalues --- 0.05889 0.06965 0.07283 0.09539 0.12496 Eigenvalues --- 0.15608 0.15882 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16029 0.16072 0.16286 Eigenvalues --- 0.17385 0.18726 0.20653 0.21740 0.21983 Eigenvalues --- 0.22374 0.22811 0.23238 0.23515 0.23688 Eigenvalues --- 0.23779 0.23897 0.24576 0.24937 0.24948 Eigenvalues --- 0.24985 0.24995 0.24999 0.25000 0.25157 Eigenvalues --- 0.26502 0.27587 0.29087 0.29528 0.29807 Eigenvalues --- 0.30165 0.32442 0.33378 0.34120 0.34438 Eigenvalues --- 0.34489 0.34505 0.34576 0.34775 0.35219 Eigenvalues --- 0.35392 0.35402 0.35432 0.35483 0.35532 Eigenvalues --- 0.35657 0.35672 0.35897 0.35938 0.36407 Eigenvalues --- 0.37614 0.38310 0.41419 0.41629 0.42278 Eigenvalues --- 0.43059 0.43096 0.43901 0.45142 0.45273 Eigenvalues --- 0.46398 0.46667 0.46700 0.46932 0.47168 Eigenvalues --- 0.47646 0.48009 0.48469 0.48876 0.51151 Eigenvalues --- 0.52042 0.52979 0.53522 0.55361 0.58366 Eigenvalues --- 0.62485 0.64017 1.22076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.42282434D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.78939 0.16981 0.07215 0.08473 -0.11607 Iteration 1 RMS(Cart)= 0.02884344 RMS(Int)= 0.00015021 Iteration 2 RMS(Cart)= 0.00024712 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29417 -0.00012 -0.00031 -0.00085 -0.00115 3.29302 R2 3.23449 0.00025 -0.00073 0.00202 0.00129 3.23577 R3 2.56686 0.00051 -0.00075 0.00209 0.00135 2.56821 R4 2.54978 -0.00084 0.00147 -0.00330 -0.00184 2.54794 R5 2.66665 -0.00060 0.00120 -0.00266 -0.00146 2.66519 R6 1.84231 -0.00026 0.00059 -0.00104 -0.00045 1.84186 R7 2.56901 -0.00004 0.00061 -0.00126 -0.00065 2.56835 R8 2.54807 0.00035 -0.00110 0.00225 0.00114 2.54921 R9 2.73742 -0.00070 0.00145 -0.00405 -0.00261 2.73481 R10 2.50581 0.00011 0.00005 0.00022 0.00027 2.50609 R11 2.56915 -0.00024 0.00023 -0.00092 -0.00069 2.56846 R12 2.50293 -0.00054 0.00163 -0.00354 -0.00191 2.50102 R13 2.47022 -0.00018 0.00034 -0.00069 -0.00035 2.46987 R14 2.60678 -0.00017 0.00036 -0.00108 -0.00072 2.60606 R15 2.21022 -0.00055 0.00033 -0.00102 -0.00070 2.20952 R16 2.04366 0.00005 0.00021 -0.00022 -0.00001 2.04365 R17 2.04435 0.00014 -0.00024 0.00082 0.00058 2.04493 R18 2.92984 -0.00021 0.00036 -0.00214 -0.00178 2.92806 R19 2.06322 0.00013 -0.00061 0.00150 0.00089 2.06411 R20 2.06321 0.00022 -0.00037 0.00150 0.00113 2.06434 R21 2.95243 -0.00028 0.00008 -0.00240 -0.00232 2.95012 R22 2.87206 0.00002 0.00025 -0.00042 -0.00017 2.87189 R23 2.88892 -0.00003 -0.00005 0.00007 0.00003 2.88895 R24 2.83581 -0.00021 0.00047 -0.00209 -0.00163 2.83418 R25 2.06661 0.00035 -0.00042 0.00184 0.00142 2.06803 R26 2.06499 -0.00005 0.00014 -0.00029 -0.00016 2.06483 R27 2.06379 0.00010 -0.00028 0.00086 0.00058 2.06437 R28 2.06559 -0.00001 0.00005 -0.00023 -0.00018 2.06540 R29 2.59869 0.00003 -0.00004 0.00031 0.00027 2.59895 R30 2.04174 0.00001 0.00005 -0.00010 -0.00005 2.04168 R31 2.76556 0.00001 -0.00017 0.00032 0.00015 2.76571 R32 2.68936 0.00039 -0.00079 0.00244 0.00165 2.69100 R33 2.65454 -0.00031 0.00056 -0.00174 -0.00118 2.65336 R34 2.65323 -0.00035 0.00071 -0.00224 -0.00152 2.65170 R35 2.61429 0.00004 -0.00018 0.00055 0.00037 2.61466 R36 2.05068 0.00016 -0.00034 0.00104 0.00070 2.05138 R37 2.65489 -0.00027 0.00059 -0.00184 -0.00125 2.65364 R38 2.04950 0.00006 -0.00010 0.00031 0.00021 2.04971 R39 2.65237 -0.00025 0.00047 -0.00144 -0.00097 2.65140 R40 2.61692 0.00007 -0.00024 0.00072 0.00047 2.61740 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 2.63821 -0.00009 0.00027 -0.00071 -0.00044 2.63778 R44 2.63846 -0.00006 -0.00001 -0.00007 -0.00008 2.63838 R45 2.61977 0.00008 -0.00008 0.00017 0.00009 2.61985 R46 2.04593 -0.00007 0.00002 -0.00031 -0.00029 2.04564 R47 2.62009 -0.00002 -0.00007 -0.00016 -0.00023 2.61986 R48 2.62823 0.00009 -0.00012 0.00054 0.00042 2.62866 R49 2.04792 -0.00001 -0.00000 -0.00006 -0.00006 2.04785 R50 2.61857 -0.00010 0.00012 -0.00045 -0.00033 2.61825 R51 2.04815 0.00007 -0.00014 0.00045 0.00031 2.04846 A1 1.56004 -0.00010 0.00045 -0.00130 -0.00085 1.55919 A2 1.85384 0.00019 -0.00214 0.00557 0.00342 1.85726 A3 1.91475 -0.00023 -0.00063 0.00080 0.00017 1.91492 A4 2.10822 0.00046 0.00142 0.00087 0.00229 2.11051 A5 2.25679 -0.00023 -0.00072 -0.00145 -0.00218 2.25461 A6 1.77613 0.00013 0.00180 -0.00294 -0.00113 1.77499 A7 1.77874 0.00029 0.00106 -0.00143 -0.00037 1.77837 A8 1.95385 0.00012 -0.00057 0.00110 0.00054 1.95438 A9 2.02248 -0.00020 -0.00198 0.00312 0.00113 2.02362 A10 2.11402 0.00011 0.00097 -0.00154 -0.00057 2.11346 A11 2.14665 0.00009 0.00101 -0.00157 -0.00056 2.14609 A12 1.93262 0.00001 -0.00024 0.00046 0.00022 1.93283 A13 2.14070 -0.00002 -0.00025 0.00060 0.00035 2.14105 A14 2.20969 0.00001 0.00047 -0.00097 -0.00051 2.20918 A15 1.95918 0.00015 -0.00044 0.00204 0.00159 1.96077 A16 1.89694 -0.00013 -0.00079 -0.00161 -0.00240 1.89454 A17 1.86470 0.00005 0.00106 0.00015 0.00122 1.86592 A18 1.93504 -0.00005 0.00069 -0.00141 -0.00072 1.93432 A19 1.91404 -0.00012 0.00025 -0.00187 -0.00162 1.91242 A20 1.89147 0.00010 -0.00079 0.00282 0.00204 1.89351 A21 1.91321 -0.00017 -0.00030 -0.00115 -0.00145 1.91176 A22 1.92893 0.00011 0.00007 -0.00053 -0.00046 1.92847 A23 1.86498 0.00009 0.00067 0.00073 0.00139 1.86637 A24 1.90897 0.00003 -0.00056 -0.00061 -0.00117 1.90780 A25 1.91486 0.00027 0.00010 0.00341 0.00351 1.91837 A26 1.93249 -0.00033 0.00005 -0.00179 -0.00174 1.93075 A27 1.93922 0.00006 0.00028 -0.00003 0.00025 1.93947 A28 1.93199 0.00001 0.00032 -0.00324 -0.00292 1.92907 A29 1.88181 -0.00011 -0.00011 -0.00046 -0.00057 1.88124 A30 1.92250 -0.00014 0.00048 -0.00251 -0.00202 1.92047 A31 1.90198 0.00007 -0.00074 0.00327 0.00253 1.90451 A32 1.88482 0.00012 -0.00029 0.00324 0.00294 1.88777 A33 1.92629 -0.00013 0.00067 -0.00197 -0.00129 1.92499 A34 1.93182 0.00009 -0.00082 0.00213 0.00131 1.93313 A35 1.93176 0.00001 0.00016 -0.00011 0.00005 1.93181 A36 1.89354 0.00002 -0.00021 0.00024 0.00004 1.89358 A37 1.89197 -0.00000 0.00052 -0.00148 -0.00096 1.89101 A38 1.88726 0.00001 -0.00033 0.00119 0.00086 1.88811 A39 1.98691 0.00007 -0.00003 0.00076 0.00074 1.98765 A40 2.13454 0.00036 0.00024 0.00243 0.00268 2.13722 A41 2.16163 -0.00044 -0.00024 -0.00314 -0.00338 2.15825 A42 1.93257 -0.00000 -0.00035 0.00095 0.00061 1.93318 A43 2.10163 0.00004 -0.00027 0.00015 -0.00012 2.10151 A44 2.24890 -0.00004 0.00061 -0.00113 -0.00051 2.24838 A45 1.99136 -0.00009 0.00049 -0.00151 -0.00101 1.99034 A46 2.08936 0.00002 -0.00003 0.00016 0.00012 2.08949 A47 2.20241 0.00007 -0.00046 0.00137 0.00091 2.20331 A48 2.11489 0.00007 -0.00047 0.00130 0.00084 2.11573 A49 2.09738 0.00004 -0.00004 0.00021 0.00016 2.09754 A50 2.07091 -0.00011 0.00051 -0.00151 -0.00100 2.06991 A51 2.11113 0.00006 -0.00030 0.00082 0.00052 2.11165 A52 2.09737 -0.00009 0.00061 -0.00148 -0.00088 2.09649 A53 2.07464 0.00003 -0.00030 0.00065 0.00035 2.07499 A54 2.09152 0.00017 -0.00058 0.00181 0.00124 2.09276 A55 2.09949 0.00006 -0.00058 0.00151 0.00093 2.10042 A56 2.09216 -0.00023 0.00116 -0.00333 -0.00217 2.08999 A57 2.09583 0.00020 -0.00041 0.00169 0.00128 2.09711 A58 2.09690 0.00014 -0.00081 0.00201 0.00120 2.09810 A59 2.09045 -0.00033 0.00123 -0.00370 -0.00247 2.08797 A60 2.09135 0.00024 -0.00094 0.00277 0.00183 2.09318 A61 2.09212 -0.00023 0.00116 -0.00330 -0.00214 2.08998 A62 2.09972 -0.00000 -0.00022 0.00054 0.00031 2.10003 A63 2.11100 -0.00002 0.00008 -0.00019 -0.00011 2.11090 A64 2.08155 -0.00009 0.00072 -0.00181 -0.00109 2.08046 A65 2.09061 0.00011 -0.00081 0.00201 0.00120 2.09181 A66 2.10468 0.00004 0.00065 -0.00088 -0.00023 2.10445 A67 2.13634 -0.00014 -0.00016 -0.00019 -0.00035 2.13599 A68 2.04165 0.00010 -0.00044 0.00112 0.00069 2.04234 A69 2.09295 -0.00003 0.00001 -0.00031 -0.00031 2.09264 A70 2.09031 -0.00008 0.00045 -0.00098 -0.00054 2.08977 A71 2.09993 0.00011 -0.00044 0.00128 0.00083 2.10076 A72 2.06837 0.00015 -0.00053 0.00120 0.00066 2.06903 A73 2.07539 -0.00008 0.00016 -0.00074 -0.00058 2.07481 A74 2.13943 -0.00007 0.00038 -0.00046 -0.00008 2.13935 A75 2.06133 0.00004 -0.00032 0.00045 0.00013 2.06146 A76 2.10240 -0.00010 0.00069 -0.00135 -0.00066 2.10173 A77 2.11945 0.00006 -0.00037 0.00090 0.00054 2.11999 A78 2.08142 -0.00001 0.00002 -0.00002 0.00001 2.08143 A79 2.11901 0.00008 -0.00043 0.00105 0.00062 2.11963 A80 2.08275 -0.00007 0.00040 -0.00103 -0.00063 2.08212 A81 2.07995 0.00001 -0.00050 0.00083 0.00032 2.08028 A82 2.05348 0.00003 0.00016 0.00004 0.00020 2.05368 A83 2.14960 -0.00003 0.00035 -0.00079 -0.00044 2.14916 A84 3.14491 -0.00030 -0.00095 -0.01433 -0.01528 3.12963 A85 3.13956 0.00016 0.00076 0.00498 0.00573 3.14530 D1 -0.00100 0.00008 0.00116 0.00030 0.00146 0.00046 D2 3.12610 0.00007 0.00013 0.00416 0.00430 3.13039 D3 0.00581 -0.00009 -0.00111 -0.00108 -0.00219 0.00361 D4 -3.12253 -0.00002 -0.00086 0.00040 -0.00046 -3.12299 D5 1.24107 -0.00016 0.01024 -0.00973 0.00051 1.24158 D6 -0.86431 -0.00016 0.01108 -0.00789 0.00319 -0.86112 D7 -2.96819 0.00012 0.01058 -0.00587 0.00471 -2.96348 D8 0.00900 -0.00003 -0.00073 -0.00014 -0.00088 0.00812 D9 3.06965 -0.00001 -0.00006 0.00233 0.00229 3.07194 D10 -0.01096 0.00003 0.00080 0.00052 0.00132 -0.00964 D11 -3.13322 -0.00003 0.00214 -0.00403 -0.00189 -3.13511 D12 -3.06268 -0.00003 -0.00009 -0.00239 -0.00247 -3.06515 D13 0.09825 -0.00009 0.00125 -0.00693 -0.00568 0.09257 D14 -1.55237 0.00009 0.00049 0.01545 0.01594 -1.53643 D15 2.58397 0.00014 0.00047 0.01702 0.01749 2.60146 D16 0.54638 0.00006 0.00122 0.01445 0.01567 0.56206 D17 1.49070 0.00012 0.00136 0.01862 0.01998 1.51068 D18 -0.65615 0.00017 0.00133 0.02019 0.02152 -0.63463 D19 -2.69374 0.00009 0.00209 0.01762 0.01971 -2.67403 D20 -0.00455 0.00002 0.00048 -0.00030 0.00018 -0.00438 D21 3.12925 0.00000 -0.00000 0.00058 0.00058 3.12983 D22 -0.00166 -0.00000 -0.00003 0.00060 0.00057 -0.00109 D23 -3.13531 0.00001 0.00046 -0.00030 0.00016 -3.13514 D24 0.00747 -0.00002 -0.00046 -0.00066 -0.00111 0.00636 D25 3.12879 0.00004 -0.00187 0.00413 0.00226 3.13105 D26 -0.00413 -0.00005 -0.00087 0.00057 -0.00030 -0.00442 D27 -3.13097 -0.00005 0.00018 -0.00341 -0.00323 -3.13419 D28 0.00883 -0.00002 -0.00001 -0.00146 -0.00147 0.00736 D29 3.13976 -0.00000 -0.00004 0.00008 0.00004 3.13980 D30 1.00755 0.00012 0.01163 0.00949 0.02111 1.02866 D31 3.12499 0.00017 0.01117 0.00773 0.01890 -3.13929 D32 -1.03530 -0.00004 0.01094 0.00729 0.01822 -1.01708 D33 3.13279 0.00003 0.01080 0.00783 0.01863 -3.13176 D34 -1.03294 0.00008 0.01034 0.00607 0.01641 -1.01653 D35 1.08995 -0.00014 0.01011 0.00563 0.01574 1.10568 D36 -1.06234 0.00005 0.01042 0.00925 0.01966 -1.04268 D37 1.05510 0.00010 0.00996 0.00749 0.01745 1.07255 D38 -3.10519 -0.00011 0.00973 0.00705 0.01677 -3.08842 D39 -1.02499 0.00001 -0.00276 0.00336 0.00060 -1.02439 D40 1.11694 -0.00013 -0.00171 -0.00214 -0.00385 1.11309 D41 -3.10812 -0.00004 -0.00195 -0.00034 -0.00228 -3.11040 D42 -3.13290 0.00013 -0.00207 0.00551 0.00344 -3.12945 D43 -0.99097 -0.00001 -0.00102 0.00001 -0.00101 -0.99198 D44 1.06716 0.00008 -0.00126 0.00182 0.00056 1.06772 D45 1.03807 -0.00002 -0.00186 0.00280 0.00095 1.03902 D46 -3.10319 -0.00016 -0.00081 -0.00270 -0.00351 -3.10669 D47 -1.04506 -0.00007 -0.00105 -0.00089 -0.00194 -1.04700 D48 -0.01779 -0.00007 -0.00040 -0.01268 -0.01308 -0.03087 D49 -3.12366 -0.00014 -0.00229 -0.01472 -0.01701 -3.14068 D50 2.05507 -0.00007 -0.00033 -0.01177 -0.01210 2.04297 D51 -1.05080 -0.00015 -0.00221 -0.01382 -0.01603 -1.06683 D52 -2.11939 -0.00006 -0.00093 -0.01146 -0.01239 -2.13177 D53 1.05793 -0.00014 -0.00282 -0.01350 -0.01632 1.04161 D54 1.02246 -0.00004 0.00234 -0.00903 -0.00669 1.01577 D55 3.11895 -0.00003 0.00199 -0.00863 -0.00664 3.11231 D56 -1.07204 0.00005 0.00115 -0.00583 -0.00468 -1.07672 D57 -1.12494 0.00001 0.00140 -0.00313 -0.00173 -1.12667 D58 0.97155 0.00002 0.00105 -0.00273 -0.00169 0.96987 D59 3.06375 0.00009 0.00020 0.00007 0.00028 3.06403 D60 3.09349 -0.00009 0.00191 -0.00756 -0.00565 3.08784 D61 -1.09321 -0.00009 0.00156 -0.00716 -0.00560 -1.09881 D62 0.99899 -0.00001 0.00072 -0.00436 -0.00364 0.99535 D63 2.32864 -0.00011 0.00268 -0.02004 -0.01736 2.31127 D64 -0.82892 -0.00012 0.00154 -0.01575 -0.01421 -0.84313 D65 -1.80292 -0.00013 0.00360 -0.02404 -0.02044 -1.82336 D66 1.32270 -0.00014 0.00246 -0.01974 -0.01728 1.30542 D67 0.27235 -0.00006 0.00281 -0.01958 -0.01677 0.25558 D68 -2.88521 -0.00006 0.00167 -0.01529 -0.01362 -2.89883 D69 -0.00946 0.00008 0.00089 0.00166 0.00255 -0.00692 D70 -3.13959 0.00006 0.00091 0.00003 0.00094 -3.13865 D71 3.11744 0.00000 0.00059 0.00004 0.00064 3.11808 D72 -0.01268 -0.00002 0.00062 -0.00160 -0.00098 -0.01366 D73 3.00561 -0.00001 0.00134 -0.00088 0.00046 3.00607 D74 -0.13826 -0.00001 0.00131 -0.00098 0.00033 -0.13793 D75 -0.14803 0.00001 0.00131 0.00083 0.00215 -0.14589 D76 2.99128 0.00001 0.00128 0.00073 0.00202 2.99329 D77 3.13554 -0.00002 0.00031 -0.00107 -0.00076 3.13478 D78 -0.01587 -0.00003 0.00102 -0.00291 -0.00188 -0.01775 D79 -0.00380 -0.00001 0.00034 -0.00097 -0.00063 -0.00444 D80 3.12797 -0.00002 0.00105 -0.00281 -0.00176 3.12621 D81 -3.13658 0.00002 -0.00031 0.00115 0.00084 -3.13574 D82 -0.00240 0.00002 -0.00048 0.00150 0.00101 -0.00139 D83 0.00279 0.00001 -0.00034 0.00106 0.00072 0.00351 D84 3.13696 0.00001 -0.00051 0.00140 0.00089 3.13786 D85 0.00237 0.00000 -0.00002 0.00006 0.00004 0.00241 D86 3.13901 0.00000 0.00014 -0.00026 -0.00012 3.13889 D87 -3.12953 0.00002 -0.00073 0.00188 0.00116 -3.12838 D88 0.00711 0.00001 -0.00057 0.00157 0.00099 0.00811 D89 3.13988 0.00000 -0.00032 0.00074 0.00043 3.14031 D90 0.00013 0.00000 -0.00031 0.00080 0.00048 0.00062 D91 0.00322 0.00001 -0.00046 0.00105 0.00058 0.00380 D92 -3.13653 0.00001 -0.00046 0.00110 0.00064 -3.13589 D93 -3.14088 -0.00000 0.00032 -0.00066 -0.00034 -3.14122 D94 0.00320 -0.00001 0.00055 -0.00129 -0.00074 0.00246 D95 -0.00113 -0.00000 0.00031 -0.00071 -0.00040 -0.00153 D96 -3.14023 -0.00001 0.00054 -0.00134 -0.00080 -3.14103 D97 -0.00036 -0.00000 0.00001 -0.00022 -0.00021 -0.00057 D98 -3.13450 -0.00000 0.00019 -0.00056 -0.00037 -3.13487 D99 3.13873 0.00000 -0.00022 0.00040 0.00019 3.13892 D100 0.00459 0.00000 -0.00004 0.00007 0.00003 0.00462 D101 -3.10762 -0.00004 -0.00095 -0.00233 -0.00329 -3.11090 D102 0.03029 -0.00008 0.00036 -0.00555 -0.00519 0.02510 D103 0.00014 0.00003 0.00084 -0.00042 0.00042 0.00056 D104 3.13805 -0.00001 0.00215 -0.00364 -0.00148 3.13656 D105 -0.01522 -0.00008 0.00067 -0.00220 -0.00153 -0.01675 D106 3.10696 0.00006 0.00094 0.00344 0.00438 3.11134 D107 -3.12231 -0.00016 -0.00117 -0.00414 -0.00531 -3.12762 D108 -0.00013 -0.00001 -0.00090 0.00150 0.00060 0.00047 D109 3.13988 -0.00001 -0.00055 0.00077 0.00022 3.14010 D110 0.00007 -0.00002 -0.00023 -0.00069 -0.00093 -0.00086 D111 0.00199 0.00003 -0.00187 0.00401 0.00214 0.00413 D112 -3.13782 0.00002 -0.00156 0.00255 0.00099 -3.13683 D113 -3.14009 -0.00002 -0.00006 -0.00070 -0.00076 -3.14085 D114 0.00050 0.00000 0.00050 -0.00074 -0.00024 0.00026 D115 -0.00029 -0.00001 -0.00037 0.00077 0.00040 0.00011 D116 3.14030 0.00001 0.00019 0.00073 0.00092 3.14122 D117 0.00029 0.00002 0.00033 0.00028 0.00060 0.00089 D118 3.13813 0.00005 0.00037 0.00141 0.00178 3.13991 D119 -3.14029 -0.00000 -0.00024 0.00032 0.00008 -3.14021 D120 -0.00245 0.00003 -0.00020 0.00145 0.00125 -0.00120 D121 3.12237 0.00013 0.00058 0.00412 0.00470 3.12707 D122 -0.00009 -0.00001 0.00032 -0.00144 -0.00113 -0.00121 D123 -0.01555 0.00010 0.00054 0.00301 0.00355 -0.01200 D124 -3.13800 -0.00004 0.00028 -0.00256 -0.00228 -3.14028 Item Value Threshold Converged? Maximum Force 0.000838 0.000002 NO RMS Force 0.000156 0.000001 NO Maximum Displacement 0.111116 0.000006 NO RMS Displacement 0.028884 0.000004 NO Predicted change in Energy=-3.725058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.930832 8.058256 6.723639 2 9 0 -1.983201 10.809496 2.881073 3 9 0 2.388105 9.465478 -0.043656 4 8 0 1.123430 8.386735 4.452653 5 7 0 1.125075 11.217714 5.017760 6 7 0 2.249044 10.964471 5.738700 7 7 0 2.589673 12.688548 4.291370 8 7 0 -0.474065 7.345860 6.509266 9 7 0 3.653717 4.096774 12.052618 10 6 0 3.085512 11.876462 5.261939 11 6 0 1.352324 12.236655 4.163431 12 6 0 -0.049318 10.382982 5.153444 13 6 0 -0.022138 9.167365 4.193041 14 6 0 -1.317930 8.320542 4.395412 15 6 0 -1.326003 7.097920 3.477671 16 6 0 -1.446601 7.889836 5.826249 17 6 0 -2.166089 7.350978 8.082641 18 6 0 -0.858267 7.035666 7.796899 19 6 0 2.892958 4.600018 11.321123 20 6 0 0.101746 6.415313 8.710968 21 6 0 -0.200265 6.233441 10.070085 22 6 0 0.707838 5.639124 10.928303 23 6 0 1.953733 5.210916 10.442210 24 6 0 2.268485 5.390471 9.086748 25 6 0 1.350745 5.985744 8.237154 26 6 0 0.085163 9.646291 2.754733 27 6 0 1.199085 9.320631 1.979151 28 6 0 1.299649 9.795365 0.680486 29 6 0 0.326606 10.594599 0.100453 30 6 0 -0.789186 10.925933 0.862147 31 6 0 -0.887963 10.451867 2.160284 32 1 0 4.095562 11.959470 5.639367 33 1 0 0.593766 12.615479 3.491052 34 1 0 0.970975 7.950893 5.311014 35 1 0 -2.174475 8.956842 4.152387 36 1 0 -2.715614 7.194975 8.999690 37 1 0 -1.153532 6.569496 10.466000 38 1 0 0.464648 5.506061 11.976939 39 1 0 3.230154 5.059918 8.709159 40 1 0 1.592890 6.118235 7.188357 41 1 0 1.982697 8.702265 2.397946 42 1 0 0.441152 10.946743 -0.917992 43 1 0 -1.581666 11.548676 0.463121 44 1 0 -0.934807 10.997666 4.976949 45 1 0 -0.071824 10.031888 6.187641 46 1 0 -0.447693 6.476122 3.667018 47 1 0 -2.220755 6.493969 3.645116 48 1 0 -1.311871 7.402861 2.428203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820025 0.000000 3 F 8.721677 5.428512 0.000000 4 O 4.658574 4.241556 4.793734 0.000000 5 N 5.416879 3.793871 5.503045 2.886831 0.000000 6 N 6.020573 5.109007 5.975111 3.092838 1.359115 7 N 7.604703 5.141105 5.405669 4.547690 2.199101 8 N 2.566938 5.238135 7.458256 2.804472 4.446694 9 N 9.351344 12.686715 13.294533 9.086561 10.324294 10 C 7.274040 5.700772 5.869289 4.084472 2.082519 11 C 6.508387 3.847980 5.143136 3.867548 1.348985 12 C 4.021565 3.014215 5.813148 2.418977 1.447200 13 C 4.011801 2.874652 4.883415 1.410357 2.490018 14 C 2.844448 2.988428 5.894990 2.442928 3.840468 15 C 3.746202 3.816234 5.639120 2.934510 5.035112 16 C 1.742589 4.181677 7.186334 2.956134 4.282749 17 C 1.712297 6.249089 9.552408 5.007049 5.931012 18 C 2.548157 6.298621 8.827073 4.115396 5.398776 19 C 8.186134 11.557206 12.372784 8.040295 9.308689 20 C 3.980612 7.592334 9.548528 4.802457 6.144106 21 C 4.688779 8.706380 10.928563 6.159902 7.219799 22 C 6.063936 9.936416 11.740876 7.046710 8.138137 23 C 6.767133 10.198743 11.324458 6.830082 8.135905 24 C 6.303512 9.271089 9.999214 5.635920 7.198667 25 C 4.991787 7.941750 9.041929 4.487636 6.147270 26 C 5.231662 2.376371 3.628666 2.355294 2.944838 27 C 6.415603 3.627276 2.350850 2.645014 3.582952 28 C 7.578536 4.080214 1.348312 4.030451 4.567876 29 C 7.804519 3.621220 2.354880 4.944819 5.020531 30 C 6.867846 2.348466 3.612283 4.795556 4.584610 31 C 5.543184 1.359038 4.069758 3.683127 3.578269 32 H 8.109582 6.773624 6.436781 4.796488 3.124162 33 H 6.606110 3.205372 5.063232 4.368924 2.137025 34 H 4.151039 4.775289 5.742362 0.974671 3.283574 35 H 2.826813 2.255029 6.219535 3.360261 4.092364 36 H 2.443763 7.144135 10.629451 6.069109 6.840254 37 H 4.402325 8.729093 11.462232 6.681860 7.515404 38 H 6.755749 10.809865 12.801225 8.083759 9.027143 39 H 7.133728 9.705840 9.835130 5.798607 7.481727 40 H 4.944057 7.304044 8.008646 3.584767 5.561926 41 H 6.577928 4.516878 2.590032 2.249383 3.731813 42 H 8.837882 4.508793 2.597929 5.988570 5.981164 43 H 7.293652 2.560099 4.511720 5.764700 5.308551 44 H 3.959188 2.351007 6.212553 3.365737 2.072004 45 H 3.515173 3.897619 6.723178 2.673077 2.051188 46 H 4.244061 4.664079 5.545007 2.595398 5.175016 47 H 3.525408 4.389074 6.608971 3.926608 5.949159 48 H 4.636955 3.501563 4.904518 3.316186 5.215133 6 7 8 9 10 6 N 0.000000 7 N 2.276672 0.000000 8 N 4.593848 6.545981 0.000000 9 N 9.434189 11.627026 7.637008 0.000000 10 C 1.326163 1.359170 5.895148 10.342134 0.000000 11 C 2.214505 1.323484 5.723505 11.566907 2.083363 12 C 2.441950 3.608751 3.353025 10.041289 3.474106 13 C 3.282822 4.385198 2.981110 10.049665 4.259019 14 C 4.638759 5.861712 2.475983 10.059338 5.725883 15 C 5.730918 6.873845 3.158772 10.360222 6.743852 16 C 4.808205 6.455618 1.307000 8.897653 6.062317 17 C 6.168046 8.092013 2.310516 7.760199 7.484363 18 C 5.415447 7.492136 1.379069 6.863397 6.738896 19 C 8.490250 10.720715 6.483091 1.169227 9.470873 20 C 5.842953 8.066977 2.458652 5.399883 7.114971 21 C 6.866051 9.101962 3.740572 4.832076 8.109149 22 C 7.593854 9.863294 4.882390 3.510146 8.755878 23 C 7.437312 9.703208 5.091192 2.593197 8.517373 24 C 6.502252 8.738464 4.241290 3.519787 7.573954 25 C 5.642423 7.876023 2.857524 4.840418 6.823627 26 C 3.914592 4.229557 4.438607 11.400981 4.501315 27 C 4.235426 4.315433 5.217383 11.609851 4.568104 28 C 5.277659 4.803452 6.566643 12.936033 5.339474 29 C 5.968450 5.202872 7.229679 14.005200 5.991299 30 C 5.745702 5.126702 6.693742 13.842090 5.939273 31 C 4.786296 4.651690 5.360245 12.604456 5.238152 32 H 2.099885 2.148569 6.551611 10.156132 1.081454 33 H 3.243100 2.151626 6.165936 12.459215 3.144994 34 H 3.301216 5.109328 1.972311 8.215873 4.459122 35 H 5.110233 6.053268 3.322881 10.954530 6.117414 36 H 7.034982 8.971828 3.354030 7.712820 8.339075 37 H 7.296622 9.464694 4.089029 5.633947 8.556614 38 H 8.479029 10.731814 5.844783 3.487402 9.619884 39 H 6.682062 8.838726 4.877120 3.505106 7.639995 40 H 5.100788 7.249491 2.498105 5.656355 6.252694 41 H 4.043409 4.454653 4.977797 10.826613 4.415222 42 H 6.897850 5.898091 8.304706 15.015970 6.785909 43 H 6.545789 5.775367 7.446227 14.739623 6.702137 44 H 3.273877 3.968761 3.986974 10.896878 4.125102 45 H 2.541198 4.211562 2.734956 9.138008 3.772022 46 H 5.631122 6.943317 2.972458 9.633335 6.647630 47 H 6.659398 7.869605 3.461213 10.532903 7.729283 48 H 6.026987 6.828758 4.166562 11.323278 6.883324 11 12 13 14 15 11 C 0.000000 12 C 2.526030 0.000000 13 C 3.363118 1.549464 0.000000 14 C 4.745525 2.537252 1.561134 0.000000 15 C 5.835263 3.902534 2.548415 1.528764 0.000000 16 C 5.430817 2.936127 2.515659 1.499786 2.481430 17 C 7.183960 4.717411 4.798414 3.905776 4.687807 18 C 6.718563 4.341288 4.269783 3.665011 4.344926 19 C 10.579430 8.952091 8.953659 8.918484 9.249805 20 C 7.492133 5.331154 5.291579 4.926399 5.467341 21 C 8.563742 6.435436 6.571095 6.148746 6.743481 22 C 9.471340 7.511756 7.638397 7.346591 7.859804 23 C 9.441704 7.663780 7.655695 7.545682 7.926049 24 C 8.482255 6.765225 6.592440 6.592141 6.877316 25 C 7.461174 5.550239 5.325634 5.228010 5.572665 26 C 3.209378 2.512889 1.519741 2.533399 3.001370 27 C 3.646609 3.572567 2.533019 3.629582 3.682672 28 C 4.253654 4.708753 3.805199 4.777813 4.689829 29 C 4.500693 5.071372 4.348320 5.130546 5.134537 30 C 4.147594 4.388329 3.843927 4.421719 4.667207 31 C 3.495275 3.109192 2.555718 3.118207 3.629924 32 H 3.127391 4.461106 5.181039 6.640415 7.596115 33 H 1.082133 2.856772 3.572340 4.787372 5.842016 34 H 4.453103 2.642136 1.927678 2.492800 3.060199 35 H 4.816181 2.748141 2.162990 1.094352 2.151915 36 H 8.084309 5.662696 5.852265 4.941638 5.695009 37 H 8.838460 6.632135 6.883240 6.320223 7.010401 38 H 10.350834 8.402893 8.615752 8.281210 8.830515 39 H 8.700313 7.192570 6.916925 7.065774 7.230525 40 H 6.829576 5.002578 4.569182 4.596038 4.821712 41 H 4.000778 3.814009 2.730943 3.876820 3.832392 42 H 5.321181 6.117248 5.431710 6.182521 6.103943 43 H 4.772201 5.070114 4.692021 5.094439 5.381644 44 H 2.725412 1.092280 2.190314 2.766217 4.196294 45 H 3.314607 1.092400 2.174465 2.773728 4.186295 46 H 6.055595 4.199014 2.774993 2.165585 1.092663 47 H 6.783361 4.702618 3.504452 2.171268 1.092418 48 H 5.785717 4.231087 2.809188 2.170735 1.092964 16 17 18 19 20 16 C 0.000000 17 C 2.428855 0.000000 18 C 2.226927 1.375307 0.000000 19 C 7.736169 6.606777 5.694227 0.000000 20 C 3.590711 2.532457 1.463552 4.230729 0.000000 21 C 4.723044 3.010529 2.498781 3.714996 1.404096 22 C 5.978149 4.391775 3.769444 2.451285 2.426188 23 C 6.328189 5.207721 4.270214 1.424018 2.806711 24 C 5.538912 4.951491 3.761244 2.450962 2.426164 25 C 4.154898 3.775693 2.485134 3.716117 1.403220 26 C 3.855599 6.222797 5.755767 10.331100 6.776151 27 C 4.883338 7.242687 6.580270 10.603105 7.413662 28 C 6.136106 8.531018 7.931952 11.947946 8.794792 29 C 6.576073 8.969388 8.561845 12.977850 9.573816 30 C 5.855970 8.173843 7.951713 12.765797 9.096343 31 C 4.507258 6.806132 6.591110 11.509147 7.757883 32 H 6.878402 8.149605 7.310213 9.374975 7.491527 33 H 5.652251 7.510956 7.196043 11.438703 8.119832 34 H 2.472623 4.228827 3.219221 7.144494 3.830568 35 H 2.114265 4.245677 4.325019 9.800590 5.693963 36 H 3.487686 1.080413 2.218518 6.601434 2.937473 37 H 4.832853 2.704881 2.725545 4.580848 2.163246 38 H 6.867768 5.048767 4.643547 2.673517 3.409545 39 H 6.179939 5.895839 4.631521 2.673493 3.409404 40 H 3.772587 4.055776 2.687038 4.590743 2.151769 41 H 4.916644 7.166182 6.324344 9.863068 6.972975 42 H 7.641536 10.036864 9.640246 14.003150 10.647344 43 H 6.493727 8.718905 8.641461 13.645596 9.859628 44 H 3.262185 4.945676 4.863684 9.789292 6.001275 45 H 2.570798 3.894130 3.490781 8.040384 4.413266 46 H 2.767432 4.818297 4.187788 8.559500 5.074151 47 H 2.702795 4.519854 4.403079 9.415848 5.573424 48 H 3.435406 5.718833 5.400322 10.228418 6.515113 21 22 23 24 25 21 C 0.000000 22 C 1.383619 0.000000 23 C 2.413243 1.404245 0.000000 24 C 2.787880 2.426679 1.403062 0.000000 25 C 2.413840 2.788504 2.413757 1.385066 0.000000 26 C 8.077338 9.124273 9.069807 7.935573 6.712543 27 C 8.772237 9.689280 9.438359 8.191930 7.092748 28 C 10.153896 11.074399 10.804455 9.539758 8.462804 29 C 10.894533 11.914042 11.772150 10.564437 9.407247 30 C 10.351446 11.468171 11.487499 10.374718 9.131019 31 C 8.990717 10.128535 10.204562 9.140941 7.866792 32 H 8.418599 8.910460 8.555566 7.640314 7.068799 33 H 9.200248 10.197806 10.246739 9.290707 8.188522 34 H 5.193284 6.080086 5.899361 4.742939 3.545184 35 H 6.806877 8.076387 8.404519 7.537030 6.159539 36 H 2.897805 4.226138 5.274481 5.301420 4.310333 37 H 1.085542 2.131670 3.391372 3.873324 3.402929 38 H 2.146458 1.084659 2.158675 3.408869 3.873145 39 H 3.872603 3.409129 2.157664 1.084733 2.147585 40 H 3.396032 3.872991 3.397204 2.142419 1.084511 41 H 8.349979 9.152874 8.769295 7.469253 6.471105 42 H 11.973490 12.983707 12.815685 11.589052 10.452539 43 H 11.065882 12.234568 12.338900 11.274488 9.999041 44 H 7.012662 8.175015 8.467539 7.654552 6.400941 45 H 5.433053 6.509848 6.741365 5.951859 4.753471 46 H 6.412439 7.400140 7.298685 6.158712 4.935685 47 H 6.740214 7.896342 8.079174 7.140192 5.839582 48 H 7.810350 8.913007 8.927099 7.823355 6.545354 26 27 28 29 30 26 C 0.000000 27 C 1.395852 0.000000 28 C 2.408256 1.386367 0.000000 29 C 2.828919 2.431814 1.386371 0.000000 30 C 2.446192 2.788891 2.382103 1.391025 0.000000 31 C 1.396172 2.380813 2.721477 2.395506 1.385517 32 H 5.454833 5.361924 6.090236 6.837212 6.910195 33 H 3.101115 3.675361 4.043586 3.956196 3.417347 34 H 3.192743 3.609644 4.995187 5.878293 5.633955 35 H 2.744948 4.029417 4.982644 5.035456 4.077012 36 H 7.269992 8.314520 9.596536 10.000447 9.157007 37 H 8.394323 9.226600 10.591534 11.217701 10.552027 38 H 10.116056 10.725955 12.112192 12.921423 12.429228 39 H 8.147452 8.220215 9.518976 10.638285 10.589657 40 H 5.863227 6.127499 7.480618 8.478188 8.295130 41 H 2.149213 1.082504 2.147345 3.406176 3.871268 42 H 3.912392 3.407659 2.148911 1.083678 2.164038 43 H 3.413044 3.872351 3.379840 2.164091 1.083999 44 H 2.793706 4.043851 4.989780 5.053101 4.118003 45 H 3.458060 4.453368 5.680284 6.126111 5.447459 46 H 3.341583 3.694862 4.794784 5.502888 5.271124 47 H 4.005893 4.739279 5.664052 5.989061 5.425552 48 H 2.662951 3.191299 3.949509 4.276706 3.890729 31 32 33 34 35 31 C 0.000000 32 H 6.261980 0.000000 33 H 2.940694 4.160310 0.000000 34 H 4.431435 5.093088 5.021246 0.000000 35 H 2.803335 7.109166 4.635315 3.499743 0.000000 36 H 7.792632 8.965729 8.407077 5.269599 5.185880 37 H 9.172145 8.938747 9.394512 5.744185 6.826672 38 H 11.075074 9.746530 11.071168 7.118154 8.949663 39 H 9.429728 7.601078 9.553308 5.000902 8.072187 40 H 7.086360 6.540853 7.542048 2.696262 5.609620 41 H 3.370204 5.057706 4.293862 3.173974 4.519397 42 H 3.389282 7.574911 4.716740 6.932268 6.042347 43 H 2.136487 7.693710 3.878006 6.554546 4.547494 44 H 2.869441 5.164153 2.676143 3.609214 2.526191 45 H 4.130625 4.624206 3.793355 2.487255 3.117551 46 H 4.274416 7.389075 6.229551 2.624936 3.061263 47 H 4.432383 8.587467 6.739299 3.883939 2.514997 48 H 3.089970 7.766247 5.650884 3.717838 2.476238 36 37 38 39 40 36 H 0.000000 37 H 2.231902 0.000000 38 H 4.672313 2.456082 0.000000 39 H 6.324163 4.958026 4.304120 0.000000 40 H 4.796196 4.299932 4.957641 2.472551 0.000000 41 H 8.241910 8.915051 10.211626 7.392852 5.456849 42 H 11.063514 12.300348 13.995743 11.623910 9.505465 43 H 9.649536 11.181820 13.163152 11.543601 9.208489 44 H 5.814995 7.055934 9.006445 8.156785 5.923548 45 H 4.790127 5.609153 7.367963 6.479321 4.369139 46 H 5.839315 6.836159 8.415947 6.399639 4.085570 47 H 5.422891 6.904282 8.809462 7.577166 5.219159 48 H 6.722957 8.082434 9.896071 8.097517 5.722496 41 42 43 44 45 41 H 0.000000 42 H 4.290627 0.000000 43 H 4.954824 2.522219 0.000000 44 H 4.520172 6.053609 4.593112 0.000000 45 H 4.511180 7.182626 6.111497 1.772919 0.000000 46 H 3.531722 6.465201 6.105870 4.732606 4.374732 47 H 4.909279 6.909045 6.006961 4.869366 4.857901 48 H 3.541687 5.179692 4.595880 4.422771 4.752144 46 47 48 46 H 0.000000 47 H 1.773287 0.000000 48 H 1.772092 1.770038 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): 0.2369131 0.0713609 0.0647810 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 3123.4015304703 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.007900 0.007152 -0.008512 Rot= 1.000000 -0.000244 0.000122 0.000327 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= 40362672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1109 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2949 2769. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28931269 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 0.000243877 -0.000054463 0.000210344 2 9 0.000256130 0.000371589 0.000127802 3 9 -0.000061845 0.000033195 0.000063941 4 8 0.000266904 0.000167798 -0.000656987 5 7 -0.000484906 -0.000256521 -0.000048374 6 7 0.000028577 0.000511576 -0.000530538 7 7 -0.000054282 -0.000261677 0.000304835 8 7 0.000004786 -0.000316708 0.000207740 9 7 0.000504925 -0.000026826 -0.000204076 10 6 0.001046320 -0.000000971 0.000298353 11 6 -0.000465291 0.000180267 -0.000190367 12 6 -0.000042643 0.000356442 -0.000052569 13 6 0.000516841 -0.000346606 0.000288486 14 6 -0.000464813 -0.000245480 0.000015003 15 6 -0.000068047 0.000014562 -0.000068817 16 6 -0.000269238 0.000051126 -0.000046994 17 6 -0.000026451 -0.000095299 0.000237015 18 6 -0.000259617 0.000215195 0.000036051 19 6 -0.001123570 0.000107895 0.000415185 20 6 -0.000152463 0.000066248 -0.000004064 21 6 -0.000114295 -0.000028746 0.000353171 22 6 -0.000302936 0.000079224 0.000324509 23 6 0.000578765 -0.000014475 -0.000476439 24 6 0.000063242 0.000075865 -0.000294552 25 6 0.000399701 -0.000177991 -0.000122648 26 6 -0.000025290 0.000076890 0.000099993 27 6 0.000014673 0.000160938 0.000080974 28 6 0.000271762 -0.000134433 -0.000223355 29 6 -0.000249626 0.000112794 0.000151381 30 6 -0.000003651 0.000066051 -0.000073568 31 6 0.000058221 -0.000208439 -0.000126898 32 1 0.000063865 0.000013082 0.000045495 33 1 -0.000064405 -0.000130751 0.000112819 34 1 -0.000150791 0.000087815 -0.000028606 35 1 0.000183592 -0.000454646 0.000133989 36 1 -0.000041520 -0.000050984 0.000030590 37 1 0.000088523 -0.000060205 0.000032492 38 1 -0.000100451 0.000038141 0.000007002 39 1 0.000045523 0.000016350 -0.000112144 40 1 0.000071301 -0.000049932 0.000005493 41 1 0.000012580 -0.000030101 0.000036419 42 1 0.000013949 0.000000040 -0.000015890 43 1 0.000033954 -0.000020301 0.000004326 44 1 -0.000071372 -0.000038151 -0.000160244 45 1 -0.000264485 0.000090918 -0.000115672 46 1 0.000026454 0.000024452 0.000030830 47 1 0.000095161 0.000104492 -0.000009497 48 1 -0.000027636 -0.000019238 -0.000091939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123570 RMS 0.000243236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072028 RMS 0.000208307 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= -1.05D-05 DEPred=-3.73D-05 R= 2.82D-01 Trust test= 2.82D-01 RLast= 9.50D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00380 0.00426 0.00701 0.00787 Eigenvalues --- 0.01053 0.01235 0.01305 0.01493 0.01605 Eigenvalues --- 0.01689 0.01734 0.01804 0.01850 0.02010 Eigenvalues --- 0.02047 0.02051 0.02103 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 0.03632 0.04289 0.04464 Eigenvalues --- 0.05014 0.05332 0.05409 0.05590 0.05626 Eigenvalues --- 0.05908 0.07115 0.07765 0.09523 0.12528 Eigenvalues --- 0.15525 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 0.16170 0.17159 Eigenvalues --- 0.18086 0.18768 0.20813 0.21516 0.21974 Eigenvalues --- 0.22379 0.22825 0.23294 0.23505 0.23673 Eigenvalues --- 0.23816 0.23939 0.24567 0.24922 0.24974 Eigenvalues --- 0.24993 0.24997 0.25000 0.25145 0.25394 Eigenvalues --- 0.26620 0.27633 0.29511 0.29579 0.29983 Eigenvalues --- 0.30769 0.33104 0.33961 0.34381 0.34453 Eigenvalues --- 0.34477 0.34563 0.34649 0.35160 0.35248 Eigenvalues --- 0.35393 0.35431 0.35469 0.35519 0.35548 Eigenvalues --- 0.35665 0.35691 0.35928 0.36279 0.37149 Eigenvalues --- 0.38032 0.39232 0.41439 0.41746 0.42267 Eigenvalues --- 0.43097 0.43257 0.43952 0.45152 0.46165 Eigenvalues --- 0.46602 0.46664 0.46789 0.46937 0.47169 Eigenvalues --- 0.47667 0.48019 0.48655 0.50236 0.51535 Eigenvalues --- 0.52026 0.53003 0.53640 0.55260 0.58516 Eigenvalues --- 0.63169 0.64595 1.22098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.09506261D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22732 0.87984 -0.65456 -0.16679 -0.09697 RFO-DIIS coefs: -0.18883 Iteration 1 RMS(Cart)= 0.02866201 RMS(Int)= 0.00019611 Iteration 2 RMS(Cart)= 0.00031761 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29302 0.00014 -0.00198 0.00085 -0.00113 3.29188 R2 3.23577 -0.00011 0.00054 -0.00059 -0.00005 3.23572 R3 2.56821 -0.00004 0.00022 -0.00027 -0.00005 2.56816 R4 2.54794 -0.00009 0.00039 0.00013 0.00053 2.54847 R5 2.66519 -0.00017 0.00068 -0.00026 0.00043 2.66561 R6 1.84186 -0.00004 0.00056 -0.00009 0.00047 1.84234 R7 2.56835 0.00034 -0.00101 0.00107 0.00006 2.56842 R8 2.54921 -0.00012 0.00029 -0.00065 -0.00036 2.54885 R9 2.73481 0.00011 -0.00053 0.00072 0.00019 2.73500 R10 2.50609 0.00007 0.00018 0.00004 0.00023 2.50631 R11 2.56846 0.00006 -0.00027 0.00018 -0.00010 2.56836 R12 2.50102 0.00050 -0.00102 0.00146 0.00044 2.50146 R13 2.46987 0.00023 0.00021 0.00019 0.00040 2.47028 R14 2.60606 0.00022 -0.00044 0.00054 0.00010 2.60616 R15 2.20952 0.00021 -0.00027 0.00025 -0.00001 2.20951 R16 2.04365 0.00008 -0.00021 0.00035 0.00013 2.04378 R17 2.04493 -0.00007 0.00023 -0.00022 0.00001 2.04494 R18 2.92806 0.00014 -0.00164 0.00119 -0.00045 2.92761 R19 2.06411 0.00006 0.00071 -0.00057 0.00015 2.06426 R20 2.06434 -0.00013 0.00064 -0.00056 0.00007 2.06441 R21 2.95012 0.00107 -0.00221 0.00271 0.00051 2.95062 R22 2.87189 0.00004 -0.00059 0.00033 -0.00025 2.87164 R23 2.88895 -0.00002 0.00020 -0.00021 -0.00001 2.88893 R24 2.83418 0.00068 -0.00154 0.00192 0.00037 2.83456 R25 2.06803 -0.00044 0.00051 -0.00062 -0.00011 2.06792 R26 2.06483 0.00001 0.00001 0.00002 0.00003 2.06487 R27 2.06437 -0.00014 0.00042 -0.00043 -0.00002 2.06435 R28 2.06540 0.00008 -0.00027 0.00026 -0.00001 2.06540 R29 2.59895 -0.00018 0.00035 -0.00038 -0.00003 2.59892 R30 2.04168 0.00006 -0.00013 0.00016 0.00002 2.04171 R31 2.76571 -0.00010 0.00020 -0.00027 -0.00007 2.76564 R32 2.69100 -0.00031 0.00093 -0.00093 -0.00000 2.69100 R33 2.65336 0.00028 -0.00064 0.00067 0.00003 2.65339 R34 2.65170 0.00041 -0.00110 0.00111 0.00001 2.65171 R35 2.61466 -0.00028 0.00050 -0.00056 -0.00006 2.61460 R36 2.05138 -0.00008 0.00027 -0.00028 -0.00001 2.05136 R37 2.65364 0.00034 -0.00095 0.00093 -0.00002 2.65362 R38 2.04971 0.00003 -0.00001 0.00002 0.00001 2.04972 R39 2.65140 0.00026 -0.00056 0.00060 0.00004 2.65144 R40 2.61740 -0.00028 0.00056 -0.00060 -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 2.63778 0.00005 -0.00037 0.00030 -0.00007 2.63771 R44 2.63838 -0.00007 0.00013 -0.00021 -0.00008 2.63831 R45 2.61985 0.00012 -0.00029 0.00025 -0.00004 2.61981 R46 2.04564 0.00004 -0.00014 0.00008 -0.00006 2.04558 R47 2.61986 0.00014 -0.00049 0.00034 -0.00015 2.61971 R48 2.62866 -0.00012 0.00041 -0.00031 0.00010 2.62876 R49 2.04785 0.00002 -0.00011 0.00007 -0.00004 2.04781 R50 2.61825 -0.00001 -0.00014 0.00007 -0.00007 2.61818 R51 2.04846 -0.00004 0.00015 -0.00014 0.00001 2.04847 A1 1.55919 0.00039 -0.00080 0.00127 0.00047 1.55966 A2 1.85726 -0.00032 0.00259 -0.00329 -0.00070 1.85657 A3 1.91492 -0.00032 0.00163 -0.00190 -0.00028 1.91464 A4 2.11051 0.00046 0.00199 0.00105 0.00302 2.11353 A5 2.25461 -0.00014 -0.00329 0.00081 -0.00250 2.25211 A6 1.77499 0.00067 -0.00317 0.00386 0.00069 1.77568 A7 1.77837 0.00047 -0.00232 0.00278 0.00046 1.77883 A8 1.95438 0.00005 0.00008 0.00003 0.00011 1.95449 A9 2.02362 -0.00071 0.00342 -0.00423 -0.00081 2.02281 A10 2.11346 0.00035 -0.00189 0.00219 0.00030 2.11376 A11 2.14609 0.00037 -0.00152 0.00202 0.00050 2.14659 A12 1.93283 -0.00011 0.00044 -0.00048 -0.00005 1.93279 A13 2.14105 -0.00012 0.00078 -0.00089 -0.00012 2.14093 A14 2.20918 0.00022 -0.00120 0.00137 0.00016 2.20934 A15 1.96077 0.00001 0.00244 -0.00110 0.00135 1.96212 A16 1.89454 -0.00003 -0.00295 0.00022 -0.00273 1.89181 A17 1.86592 0.00016 0.00103 0.00120 0.00223 1.86815 A18 1.93432 -0.00008 0.00047 -0.00059 -0.00011 1.93421 A19 1.91242 -0.00003 -0.00238 0.00138 -0.00101 1.91141 A20 1.89351 -0.00003 0.00139 -0.00108 0.00032 1.89383 A21 1.91176 0.00043 -0.00214 0.00213 -0.00002 1.91174 A22 1.92847 -0.00005 -0.00062 0.00186 0.00123 1.92969 A23 1.86637 -0.00028 0.00097 -0.00144 -0.00047 1.86590 A24 1.90780 -0.00009 -0.00169 0.00104 -0.00065 1.90714 A25 1.91837 -0.00049 0.00305 -0.00260 0.00045 1.91882 A26 1.93075 0.00047 0.00051 -0.00103 -0.00051 1.93024 A27 1.93947 -0.00033 0.00120 -0.00073 0.00045 1.93992 A28 1.92907 0.00055 -0.00353 0.00502 0.00149 1.93056 A29 1.88124 -0.00000 0.00034 -0.00137 -0.00103 1.88021 A30 1.92047 -0.00000 -0.00193 0.00143 -0.00052 1.91996 A31 1.90451 0.00007 0.00190 -0.00218 -0.00028 1.90423 A32 1.88777 -0.00029 0.00221 -0.00238 -0.00016 1.88761 A33 1.92499 -0.00006 0.00021 -0.00021 -0.00000 1.92499 A34 1.93313 -0.00006 0.00032 -0.00051 -0.00019 1.93294 A35 1.93181 0.00008 0.00001 0.00027 0.00027 1.93208 A36 1.89358 0.00005 -0.00049 0.00029 -0.00019 1.89338 A37 1.89101 0.00001 -0.00037 0.00039 0.00001 1.89102 A38 1.88811 -0.00002 0.00031 -0.00020 0.00010 1.88821 A39 1.98765 -0.00041 0.00105 -0.00125 -0.00022 1.98743 A40 2.13722 -0.00019 0.00282 -0.00130 0.00151 2.13873 A41 2.15825 0.00060 -0.00378 0.00250 -0.00130 2.15695 A42 1.93318 -0.00027 0.00089 -0.00114 -0.00025 1.93293 A43 2.10151 0.00013 -0.00089 0.00062 -0.00027 2.10124 A44 2.24838 0.00014 0.00005 0.00046 0.00051 2.24889 A45 1.99034 0.00024 -0.00121 0.00111 -0.00011 1.99024 A46 2.08949 -0.00008 0.00022 -0.00011 0.00011 2.08959 A47 2.20331 -0.00016 0.00099 -0.00099 -0.00000 2.20331 A48 2.11573 -0.00014 0.00079 -0.00086 -0.00008 2.11565 A49 2.09754 -0.00006 0.00004 -0.00001 0.00003 2.09758 A50 2.06991 0.00019 -0.00083 0.00087 0.00004 2.06995 A51 2.11165 -0.00008 0.00046 -0.00046 -0.00000 2.11165 A52 2.09649 0.00011 -0.00037 0.00061 0.00024 2.09674 A53 2.07499 -0.00004 -0.00009 -0.00015 -0.00024 2.07475 A54 2.09276 -0.00016 0.00069 -0.00073 -0.00004 2.09272 A55 2.10042 -0.00003 0.00041 -0.00051 -0.00011 2.10032 A56 2.08999 0.00019 -0.00109 0.00124 0.00015 2.09014 A57 2.09711 -0.00039 0.00072 -0.00089 -0.00018 2.09693 A58 2.09810 0.00008 0.00073 -0.00061 0.00012 2.09822 A59 2.08797 0.00030 -0.00145 0.00150 0.00006 2.08803 A60 2.09318 -0.00016 0.00100 -0.00101 -0.00002 2.09316 A61 2.08998 0.00018 -0.00108 0.00122 0.00014 2.09011 A62 2.10003 -0.00002 0.00009 -0.00021 -0.00012 2.09991 A63 2.11090 -0.00009 0.00014 -0.00018 -0.00004 2.11086 A64 2.08046 0.00013 -0.00060 0.00086 0.00026 2.08072 A65 2.09181 -0.00004 0.00046 -0.00068 -0.00022 2.09159 A66 2.10445 -0.00005 -0.00073 0.00072 -0.00001 2.10443 A67 2.13599 0.00011 0.00029 -0.00030 -0.00002 2.13597 A68 2.04234 -0.00006 0.00042 -0.00039 0.00003 2.04237 A69 2.09264 0.00004 -0.00041 0.00023 -0.00018 2.09246 A70 2.08977 -0.00005 0.00030 -0.00018 0.00012 2.08989 A71 2.10076 0.00001 0.00012 -0.00005 0.00007 2.10082 A72 2.06903 0.00004 -0.00025 0.00005 -0.00020 2.06883 A73 2.07481 0.00007 -0.00036 0.00027 -0.00010 2.07471 A74 2.13935 -0.00011 0.00061 -0.00032 0.00029 2.13964 A75 2.06146 0.00006 -0.00041 0.00020 -0.00021 2.06125 A76 2.10173 -0.00004 0.00039 -0.00008 0.00032 2.10205 A77 2.11999 -0.00001 0.00002 -0.00012 -0.00010 2.11989 A78 2.08143 -0.00002 0.00019 -0.00017 0.00001 2.08144 A79 2.11963 -0.00000 -0.00003 -0.00008 -0.00011 2.11952 A80 2.08212 0.00002 -0.00016 0.00025 0.00009 2.08222 A81 2.08028 -0.00004 0.00022 -0.00049 -0.00027 2.08001 A82 2.05368 -0.00006 0.00015 0.00003 0.00018 2.05386 A83 2.14916 0.00010 -0.00039 0.00045 0.00005 2.14921 A84 3.12963 0.00107 0.00260 0.01240 0.01500 3.14463 A85 3.14530 -0.00023 -0.00444 0.00284 -0.00161 3.14369 D1 0.00046 0.00001 -0.00416 0.00575 0.00159 0.00205 D2 3.13039 0.00000 -0.00053 0.00078 0.00025 3.13065 D3 0.00361 0.00001 0.00378 -0.00510 -0.00131 0.00230 D4 -3.12299 0.00002 0.00049 -0.00115 -0.00065 -3.12364 D5 1.24158 0.00022 0.01791 -0.00381 0.01411 1.25569 D6 -0.86112 0.00008 0.02180 -0.00764 0.01416 -0.84696 D7 -2.96348 -0.00029 0.02094 -0.00657 0.01437 -2.94911 D8 0.00812 -0.00003 0.00062 -0.00199 -0.00139 0.00673 D9 3.07194 -0.00004 0.00401 -0.00256 0.00151 3.07345 D10 -0.00964 0.00001 0.00009 0.00108 0.00117 -0.00848 D11 -3.13511 0.00002 -0.00006 0.00142 0.00135 -3.13376 D12 -3.06515 -0.00001 -0.00410 0.00171 -0.00236 -3.06751 D13 0.09257 0.00000 -0.00424 0.00204 -0.00217 0.09040 D14 -1.53643 0.00005 0.01749 -0.00344 0.01403 -1.52239 D15 2.60146 0.00017 0.01733 -0.00212 0.01521 2.61667 D16 0.56206 0.00013 0.01665 -0.00161 0.01505 0.57711 D17 1.51068 0.00003 0.02199 -0.00426 0.01773 1.52840 D18 -0.63463 0.00015 0.02184 -0.00294 0.01890 -0.61572 D19 -2.67403 0.00011 0.02116 -0.00242 0.01874 -2.65528 D20 -0.00438 0.00005 -0.00117 0.00240 0.00124 -0.00314 D21 3.12983 -0.00001 0.00073 -0.00044 0.00029 3.13012 D22 -0.00109 -0.00004 0.00124 -0.00182 -0.00059 -0.00167 D23 -3.13514 0.00002 -0.00070 0.00108 0.00038 -3.13476 D24 0.00636 0.00002 -0.00075 0.00038 -0.00037 0.00599 D25 3.13105 0.00000 -0.00058 0.00000 -0.00056 3.13048 D26 -0.00442 -0.00003 0.00330 -0.00470 -0.00140 -0.00582 D27 -3.13419 -0.00001 -0.00044 0.00037 -0.00007 -3.13426 D28 0.00736 0.00004 -0.00031 0.00066 0.00036 0.00772 D29 3.13980 0.00001 -0.00012 0.00038 0.00025 3.14005 D30 1.02866 -0.00007 0.01889 0.00223 0.02110 1.04977 D31 -3.13929 0.00009 0.01569 0.00650 0.02219 -3.11710 D32 -1.01708 0.00031 0.01718 0.00424 0.02142 -0.99565 D33 -3.13176 -0.00015 0.01713 0.00132 0.01845 -3.11331 D34 -1.01653 0.00000 0.01394 0.00559 0.01953 -0.99700 D35 1.10568 0.00022 0.01543 0.00334 0.01877 1.12445 D36 -1.04268 -0.00026 0.01764 0.00050 0.01813 -1.02455 D37 1.07255 -0.00010 0.01444 0.00477 0.01921 1.09177 D38 -3.08842 0.00012 0.01593 0.00251 0.01845 -3.06997 D39 -1.02439 0.00015 0.00286 0.00032 0.00318 -1.02121 D40 1.11309 0.00030 -0.00127 0.00514 0.00387 1.11696 D41 -3.11040 0.00026 -0.00037 0.00428 0.00391 -3.10649 D42 -3.12945 -0.00030 0.00701 -0.00415 0.00286 -3.12660 D43 -0.99198 -0.00015 0.00288 0.00066 0.00355 -0.98843 D44 1.06772 -0.00019 0.00378 -0.00019 0.00358 1.07130 D45 1.03902 0.00007 0.00399 -0.00095 0.00305 1.04206 D46 -3.10669 0.00022 -0.00014 0.00387 0.00374 -3.10296 D47 -1.04700 0.00018 0.00076 0.00301 0.00377 -1.04322 D48 -0.03087 0.00017 0.01143 0.00133 0.01276 -0.01811 D49 -3.14068 0.00030 0.01256 0.00039 0.01294 -3.12773 D50 2.04297 0.00026 0.01108 0.00162 0.01271 2.05568 D51 -1.06683 0.00039 0.01221 0.00068 0.01289 -1.05394 D52 -2.13177 0.00013 0.01130 0.00055 0.01186 -2.11991 D53 1.04161 0.00026 0.01243 -0.00039 0.01204 1.05365 D54 1.01577 0.00022 -0.00427 0.00451 0.00024 1.01601 D55 3.11231 0.00020 -0.00452 0.00440 -0.00013 3.11218 D56 -1.07672 0.00020 -0.00393 0.00399 0.00005 -1.07666 D57 -1.12667 -0.00025 0.00076 -0.00237 -0.00160 -1.12828 D58 0.96987 -0.00027 0.00051 -0.00247 -0.00197 0.96790 D59 3.06403 -0.00028 0.00110 -0.00289 -0.00179 3.06224 D60 3.08784 0.00006 -0.00193 0.00099 -0.00094 3.08690 D61 -1.09881 0.00004 -0.00219 0.00089 -0.00130 -1.10011 D62 0.99535 0.00004 -0.00160 0.00048 -0.00112 0.99423 D63 2.31127 -0.00002 -0.00993 -0.00276 -0.01270 2.29858 D64 -0.84313 -0.00003 -0.00589 -0.00826 -0.01415 -0.85728 D65 -1.82336 -0.00006 -0.01218 0.00071 -0.01147 -1.83483 D66 1.30542 -0.00008 -0.00814 -0.00479 -0.01293 1.29249 D67 0.25558 -0.00015 -0.00967 -0.00254 -0.01220 0.24337 D68 -2.89883 -0.00017 -0.00563 -0.00803 -0.01366 -2.91249 D69 -0.00692 -0.00003 -0.00282 0.00367 0.00084 -0.00607 D70 -3.13865 0.00000 -0.00302 0.00397 0.00096 -3.13770 D71 3.11808 -0.00004 0.00080 -0.00070 0.00010 3.11818 D72 -0.01366 -0.00001 0.00061 -0.00040 0.00021 -0.01344 D73 3.00607 0.00000 0.00339 -0.00132 0.00207 3.00814 D74 -0.13793 -0.00000 0.00384 -0.00192 0.00192 -0.13601 D75 -0.14589 -0.00003 0.00358 -0.00163 0.00195 -0.14394 D76 2.99329 -0.00004 0.00403 -0.00223 0.00180 2.99509 D77 3.13478 -0.00000 0.00046 -0.00046 -0.00000 3.13478 D78 -0.01775 0.00000 -0.00002 0.00012 0.00010 -0.01766 D79 -0.00444 0.00000 0.00002 0.00013 0.00015 -0.00429 D80 3.12621 0.00001 -0.00047 0.00071 0.00024 3.12646 D81 -3.13574 -0.00000 -0.00022 0.00024 0.00003 -3.13571 D82 -0.00139 -0.00001 -0.00000 -0.00011 -0.00011 -0.00150 D83 0.00351 -0.00001 0.00022 -0.00035 -0.00012 0.00339 D84 3.13786 -0.00001 0.00044 -0.00069 -0.00026 3.13760 D85 0.00241 -0.00000 -0.00029 0.00017 -0.00011 0.00229 D86 3.13889 0.00001 -0.00021 0.00031 0.00010 3.13899 D87 -3.12838 -0.00001 0.00019 -0.00040 -0.00021 -3.12859 D88 0.00811 0.00000 0.00027 -0.00027 -0.00000 0.00811 D89 3.14031 0.00002 0.00015 0.00006 0.00021 3.14052 D90 0.00062 0.00001 0.00032 -0.00027 0.00006 0.00067 D91 0.00380 0.00001 0.00007 -0.00007 0.00000 0.00380 D92 -3.13589 -0.00000 0.00024 -0.00040 -0.00016 -3.13605 D93 -3.14122 -0.00002 0.00008 -0.00027 -0.00019 -3.14141 D94 0.00246 -0.00001 -0.00013 0.00011 -0.00002 0.00244 D95 -0.00153 -0.00001 -0.00009 0.00006 -0.00003 -0.00156 D96 -3.14103 0.00000 -0.00030 0.00043 0.00013 -3.14090 D97 -0.00057 0.00001 -0.00019 0.00025 0.00007 -0.00050 D98 -3.13487 0.00001 -0.00040 0.00060 0.00020 -3.13467 D99 3.13892 -0.00000 0.00002 -0.00012 -0.00010 3.13882 D100 0.00462 0.00000 -0.00018 0.00022 0.00004 0.00465 D101 -3.11090 0.00001 -0.00145 -0.00028 -0.00173 -3.11264 D102 0.02510 0.00006 -0.00051 0.00020 -0.00031 0.02479 D103 0.00056 -0.00011 -0.00251 0.00061 -0.00191 -0.00135 D104 3.13656 -0.00006 -0.00158 0.00109 -0.00048 3.13608 D105 -0.01675 0.00023 0.00341 0.00073 0.00414 -0.01261 D106 3.11134 -0.00005 0.00220 -0.00047 0.00173 3.11307 D107 -3.12762 0.00035 0.00451 -0.00020 0.00431 -3.12331 D108 0.00047 0.00008 0.00331 -0.00140 0.00191 0.00237 D109 3.14010 0.00004 0.00112 -0.00051 0.00061 3.14071 D110 -0.00086 0.00007 0.00009 0.00056 0.00064 -0.00021 D111 0.00413 -0.00002 0.00017 -0.00100 -0.00083 0.00331 D112 -3.13683 0.00001 -0.00087 0.00007 -0.00079 -3.13762 D113 -3.14085 0.00005 0.00069 0.00010 0.00079 -3.14006 D114 0.00026 -0.00001 -0.00046 0.00052 0.00005 0.00031 D115 0.00011 0.00002 0.00172 -0.00097 0.00075 0.00086 D116 3.14122 -0.00004 0.00058 -0.00056 0.00002 3.14124 D117 0.00089 -0.00006 -0.00099 0.00020 -0.00079 0.00010 D118 3.13991 -0.00011 -0.00166 0.00027 -0.00139 3.13852 D119 -3.14021 0.00000 0.00017 -0.00022 -0.00005 -3.14026 D120 -0.00120 -0.00005 -0.00050 -0.00015 -0.00065 -0.00184 D121 3.12707 -0.00026 -0.00275 -0.00018 -0.00293 3.12413 D122 -0.00121 0.00001 -0.00156 0.00101 -0.00056 -0.00177 D123 -0.01200 -0.00021 -0.00210 -0.00025 -0.00235 -0.01435 D124 -3.14028 0.00006 -0.00091 0.00094 0.00003 -3.14026 Item Value Threshold Converged? Maximum Force 0.001072 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.155163 0.000006 NO RMS Displacement 0.028699 0.000004 NO Predicted change in Energy=-4.329299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.919018 8.077526 6.731207 2 9 0 -1.957547 10.832100 2.894600 3 9 0 2.385723 9.438824 -0.048721 4 8 0 1.137691 8.390387 4.458276 5 7 0 1.117401 11.238185 5.002390 6 7 0 2.263887 10.998031 5.691721 7 7 0 2.536154 12.744111 4.257169 8 7 0 -0.470729 7.338879 6.515134 9 7 0 3.640039 4.052903 12.045815 10 6 0 3.071914 11.930138 5.204591 11 6 0 1.303974 12.271235 4.155485 12 6 0 -0.040666 10.383994 5.157045 13 6 0 -0.010164 9.167792 4.197864 14 6 0 -1.304953 8.319023 4.400563 15 6 0 -1.309340 7.092969 3.487397 16 6 0 -1.438208 7.892821 5.832535 17 6 0 -2.160132 7.365608 8.091036 18 6 0 -0.856324 7.035288 7.803982 19 6 0 2.872196 4.564074 11.327348 20 6 0 0.098034 6.405923 8.717748 21 6 0 -0.205033 6.227742 10.077135 22 6 0 0.697580 5.624903 10.935151 23 6 0 1.938828 5.184017 10.448532 24 6 0 2.254606 5.359685 9.092777 25 6 0 1.342375 5.963611 8.243392 26 6 0 0.096344 9.645027 2.759076 27 6 0 1.204189 9.308413 1.979542 28 6 0 1.303248 9.780031 0.679651 29 6 0 0.335222 10.587117 0.102300 30 6 0 -0.773707 10.930728 0.868659 31 6 0 -0.871127 10.459765 2.167987 32 1 0 4.089701 12.027247 5.557258 33 1 0 0.521356 12.644277 3.507898 34 1 0 0.980219 7.944862 5.311027 35 1 0 -2.161438 8.953378 4.152556 36 1 0 -2.710422 7.217716 9.008983 37 1 0 -1.154674 6.573260 10.473604 38 1 0 0.453508 5.494756 11.983955 39 1 0 3.212627 5.019257 8.714672 40 1 0 1.585367 6.092843 7.194383 41 1 0 1.983587 8.683024 2.395688 42 1 0 0.448371 10.936488 -0.917232 43 1 0 -1.561514 11.561113 0.472381 44 1 0 -0.937311 10.985843 4.992569 45 1 0 -0.043589 10.032930 6.191534 46 1 0 -0.430485 6.473181 3.680867 47 1 0 -2.203413 6.488265 3.655682 48 1 0 -1.293704 7.393716 2.436745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819923 0.000000 3 F 8.715551 5.428476 0.000000 4 O 4.660577 4.241173 4.792685 0.000000 5 N 5.410291 3.750065 5.509997 2.899384 0.000000 6 N 6.039236 5.066747 5.949676 3.096694 1.359147 7 N 7.593206 5.070082 5.430307 4.577233 2.199097 8 N 2.566399 5.246093 7.460113 2.814844 4.473828 9 N 9.352213 12.689966 13.298844 9.090999 10.373130 10 C 7.284534 5.642448 5.854467 4.102200 2.083220 11 C 6.484997 3.781330 5.183442 3.896192 1.348795 12 C 4.010323 2.998981 5.820713 2.418940 1.447301 13 C 4.008483 2.874147 4.883361 1.410583 2.491022 14 C 2.845246 3.001559 5.888223 2.444367 3.840769 15 C 3.752695 3.840922 5.626780 2.934938 5.036576 16 C 1.741988 4.188143 7.183436 2.961657 4.290891 17 C 1.712271 6.249845 9.550847 5.012260 5.939597 18 C 2.547903 6.303214 8.829088 4.123849 5.422993 19 C 8.185781 11.563987 12.386072 8.051914 9.360991 20 C 3.980352 7.597731 9.554213 4.812700 6.180109 21 C 4.688566 8.709778 10.934168 6.168591 7.253028 22 C 6.063686 9.940577 11.749096 7.056309 8.178193 23 C 6.766799 10.205120 11.335582 6.841476 8.184629 24 C 6.303178 9.279384 10.011172 5.649005 7.251294 25 C 4.991474 7.949922 9.051233 4.500915 6.194824 26 C 5.227551 2.376127 3.628705 2.354953 2.934820 27 C 6.410478 3.627055 2.350932 2.644110 3.587362 28 C 7.572805 4.079906 1.348592 4.029457 4.565833 29 C 7.799393 3.621291 2.354982 4.944099 5.004656 30 C 6.863861 2.348540 3.612390 4.795011 4.556156 31 C 5.540026 1.359011 4.069789 3.682811 3.548806 32 H 8.130227 6.714710 6.405503 4.811328 3.124910 33 H 6.563620 3.131306 5.138125 4.402121 2.136790 34 H 4.151934 4.775535 5.738838 0.974922 3.310597 35 H 2.826744 2.270159 6.209916 3.360755 4.085749 36 H 2.443574 7.142568 10.627606 6.073883 6.846107 37 H 4.402416 8.730614 11.465827 6.688875 7.540426 38 H 6.755442 10.812808 12.809154 8.092504 9.064766 39 H 7.133317 9.715610 9.849538 5.812640 7.539634 40 H 4.943984 7.314434 8.018648 3.600751 5.612342 41 H 6.572585 4.516634 2.589997 2.248432 3.751536 42 H 8.832417 4.508814 2.598199 5.987811 5.964943 43 H 7.290480 2.560361 4.511800 5.764250 5.272747 44 H 3.925344 2.337946 6.233011 3.365634 2.070173 45 H 3.518940 3.895084 6.722745 2.664123 2.052949 46 H 4.251033 4.685116 5.534970 2.596000 5.181471 47 H 3.535066 4.416855 6.594587 3.927493 5.950057 48 H 4.642374 3.531686 4.888578 3.315362 5.213052 6 7 8 9 10 6 N 0.000000 7 N 2.276152 0.000000 8 N 4.641716 6.584549 0.000000 9 N 9.513312 11.722571 7.634428 0.000000 10 C 1.326283 1.359118 5.945376 10.448729 0.000000 11 C 2.214160 1.323714 5.748534 11.629940 2.083887 12 C 2.444153 3.608314 3.361858 10.054127 3.475770 13 C 3.279129 4.390593 2.987772 10.053676 4.259490 14 C 4.645513 5.861405 2.475485 10.054980 5.730932 15 C 5.733804 6.878647 3.151339 10.343350 6.748507 16 C 4.834011 6.466247 1.307214 8.895977 6.085675 17 C 6.206702 8.104439 2.310468 7.762492 7.519362 18 C 5.468152 7.528575 1.379122 6.863313 6.793190 19 C 8.574737 10.817271 6.483216 1.169220 9.580549 20 C 5.910601 8.124889 2.458741 5.399864 7.190493 21 C 6.934196 9.156920 3.740731 4.836343 8.185193 22 C 7.669249 9.932720 4.882541 3.516081 8.844929 23 C 7.519020 9.790036 5.091268 2.593232 8.619336 24 C 6.584695 8.831315 4.241333 3.513906 7.678335 25 C 5.718880 7.955518 2.857549 4.836164 6.915566 26 C 3.889635 4.219155 4.443857 11.404962 4.478425 27 C 4.214029 4.331943 5.220729 11.613940 4.556619 28 C 5.246636 4.806710 6.569557 12.940258 5.312835 29 C 5.927076 5.172974 7.233606 14.009473 5.943615 30 C 5.700301 5.072035 6.698945 13.846099 5.881150 31 C 4.747077 4.603529 5.366370 12.608330 5.189463 32 H 2.100230 2.148868 6.610284 10.290469 1.081524 33 H 3.242781 2.151926 6.178588 12.507355 3.145490 34 H 3.333852 5.154061 1.980490 8.220667 4.502104 35 H 5.112057 6.037215 3.323685 10.953325 6.111943 36 H 7.073807 8.980386 3.354129 7.717949 8.373513 37 H 7.357415 9.505034 4.089430 5.640330 8.621060 38 H 8.553111 10.797860 5.844913 3.498106 9.707212 39 H 6.766393 8.944290 4.877061 3.494716 7.752467 40 H 5.174867 7.332844 2.498303 5.649728 6.343746 41 H 4.037531 4.501429 4.979983 10.830827 4.429237 42 H 6.854060 5.865216 8.308285 15.020355 6.734021 43 H 6.495558 5.702192 7.451976 14.743601 6.633148 44 H 3.276680 3.961979 3.979478 10.897985 4.124383 45 H 2.550623 4.212760 2.746830 9.143438 3.778864 46 H 5.637148 6.961152 2.963802 9.612454 6.660849 47 H 6.666349 7.871524 3.449957 10.510531 7.735773 48 H 6.020167 6.827041 4.160956 11.306507 6.877406 11 12 13 14 15 11 C 0.000000 12 C 2.524451 0.000000 13 C 3.370476 1.549227 0.000000 14 C 4.741997 2.536689 1.561402 0.000000 15 C 5.838680 3.902320 2.549022 1.528758 0.000000 16 C 5.431626 2.935193 2.517342 1.499984 2.481138 17 C 7.180095 4.712865 4.798648 3.906396 4.689529 18 C 6.737473 4.345734 4.274066 3.665038 4.340675 19 C 10.644024 8.968214 8.962798 8.917879 9.238257 20 C 7.527976 5.340683 5.298016 4.926095 5.459790 21 C 8.594582 6.442727 6.576298 6.148720 6.737415 22 C 9.513428 7.521999 7.644867 7.346378 7.851878 23 C 9.499165 7.678411 7.664195 7.545085 7.915308 24 C 8.546934 6.782473 6.602351 6.591284 6.864858 25 C 7.516553 5.565800 5.335020 5.227203 5.561164 26 C 3.210185 2.512985 1.519608 2.533061 3.003232 27 C 3.677362 3.578136 2.532860 3.624365 3.674186 28 C 4.276391 4.713590 3.804959 4.773095 4.682879 29 C 4.494779 5.072770 4.348267 5.129277 5.135420 30 C 4.113021 4.384806 3.843768 4.424655 4.676867 31 C 3.458704 3.103203 2.555553 3.123359 3.642552 32 H 3.128062 4.463226 5.180089 6.647643 7.601386 33 H 1.082137 2.853846 3.583924 4.779129 5.845416 34 H 4.489721 2.648638 1.927576 2.488163 3.048513 35 H 4.797630 2.748332 2.162407 1.094294 2.151657 36 H 8.075263 5.656001 5.851586 4.942243 5.697939 37 H 8.856099 6.635398 6.886683 6.320768 7.007219 38 H 10.388883 8.411633 8.621450 8.281094 8.823459 39 H 8.776122 7.212560 6.928078 7.064596 7.216153 40 H 6.891053 5.020828 4.580410 4.595135 4.808465 41 H 4.053889 3.823086 2.730912 3.868658 3.816211 42 H 5.314702 6.118925 5.431643 6.180955 6.104338 43 H 4.720228 5.064056 4.691897 5.099763 5.396130 44 H 2.715934 1.092359 2.190083 2.756367 4.190276 45 H 3.312314 1.092438 2.173545 2.781384 4.190209 46 H 6.070505 4.198275 2.775767 2.165592 1.092682 47 H 6.781910 4.701943 3.504878 2.171118 1.092408 48 H 5.787243 4.232245 2.810047 2.170921 1.092960 16 17 18 19 20 16 C 0.000000 17 C 2.428982 0.000000 18 C 2.227230 1.375292 0.000000 19 C 7.736478 6.606559 5.694108 0.000000 20 C 3.591010 2.532406 1.463513 4.230649 0.000000 21 C 4.723329 3.010272 2.498707 3.714857 1.404113 22 C 5.978438 4.391533 3.769353 2.451149 2.426175 23 C 6.328461 5.207552 4.270097 1.424016 2.806633 24 C 5.539208 4.951477 3.761187 2.451065 2.426121 25 C 4.155205 3.775760 2.485126 3.716159 1.403224 26 C 3.856323 6.222318 5.759287 10.341021 6.782150 27 C 4.881774 7.241789 6.583077 10.614729 7.419666 28 C 6.134277 8.529541 7.934321 11.959985 8.800463 29 C 6.575704 8.967989 8.564530 12.989033 9.579383 30 C 5.857518 8.172820 7.954871 12.775408 9.101758 31 C 4.509955 6.805722 6.594823 11.518051 7.763522 32 H 6.908476 8.198251 7.377709 9.511846 7.584286 33 H 5.640937 7.487315 7.198270 11.487381 8.138723 34 H 2.474564 4.233886 3.227233 7.155796 3.840876 35 H 2.114279 4.246486 4.326118 9.802096 5.695236 36 H 3.487709 1.080424 2.218780 6.601685 2.937899 37 H 4.833337 2.704698 2.725686 4.580544 2.163403 38 H 6.867989 5.048368 4.643391 2.673453 3.409501 39 H 6.180157 5.895831 4.631425 2.673791 3.409331 40 H 3.773136 4.056190 2.687316 4.590692 2.151933 41 H 4.913758 7.165402 6.326908 9.875723 6.979178 42 H 7.640841 10.035157 9.642673 14.014718 10.652774 43 H 6.496370 8.718057 8.644811 13.654547 9.864896 44 H 3.243952 4.919542 4.849483 9.791878 5.993711 45 H 2.579518 3.899035 3.499483 8.049023 4.422330 46 H 2.767771 4.820549 4.182986 8.545236 5.064980 47 H 2.701297 4.521501 4.395710 9.397807 5.561290 48 H 3.435313 5.720358 5.396944 10.217848 6.508738 21 22 23 24 25 21 C 0.000000 22 C 1.383588 0.000000 23 C 2.413181 1.404235 0.000000 24 C 2.787886 2.426728 1.403084 0.000000 25 C 2.413887 2.788557 2.413745 1.385044 0.000000 26 C 8.082243 9.130776 9.078716 7.945944 6.721841 27 C 8.777668 9.696795 9.448499 8.203289 7.102297 28 C 10.159054 11.081841 10.814728 9.551190 8.472117 29 C 10.899237 11.920803 11.781747 10.575385 9.416398 30 C 10.355554 11.473915 11.495934 10.384764 9.139844 31 C 8.994905 10.134095 10.212579 9.150614 7.875629 32 H 8.515180 9.023206 8.682201 7.766844 7.178496 33 H 9.211647 10.220898 10.287717 9.341323 8.229841 34 H 5.202798 6.090391 5.910597 4.754875 3.557426 35 H 6.808616 8.078139 8.405925 7.538028 6.160386 36 H 2.897925 4.226304 5.274823 5.301962 4.310925 37 H 1.085535 2.131490 3.391221 3.873324 3.403053 38 H 2.146371 1.084666 2.158764 3.408975 3.873205 39 H 3.872614 3.409222 2.157772 1.084739 2.147498 40 H 3.396173 3.873044 3.397114 2.142265 1.084512 41 H 8.356021 9.161241 8.780281 7.481245 6.480895 42 H 11.978119 12.990536 12.825481 11.600151 10.461634 43 H 11.069607 12.239757 12.346795 11.284136 10.007658 44 H 7.002040 8.168649 8.467638 7.658570 6.402158 45 H 5.440903 6.517817 6.750109 5.961387 4.763442 46 H 6.404944 7.390314 7.285388 6.143156 4.921314 47 H 6.730264 7.883642 8.062384 7.121070 5.821938 48 H 7.805143 8.905999 8.917442 7.812206 6.535386 26 27 28 29 30 26 C 0.000000 27 C 1.395816 0.000000 28 C 2.408081 1.386345 0.000000 29 C 2.828967 2.431918 1.386289 0.000000 30 C 2.446159 2.788913 2.381926 1.391078 0.000000 31 C 1.396132 2.380768 2.721229 2.395529 1.385479 32 H 5.426941 5.340252 6.050235 6.776920 6.843833 33 H 3.120395 3.732307 4.100517 3.983045 3.402796 34 H 3.191277 3.606692 4.992178 5.876085 5.632609 35 H 2.741850 4.021875 4.974783 5.030605 4.076725 36 H 7.268501 8.313136 9.594414 9.997891 9.154354 37 H 8.397305 9.230080 10.594634 11.220285 10.554034 38 H 10.121794 10.732930 12.119114 12.927485 12.434053 39 H 8.159539 8.233630 9.532694 10.651454 10.601711 40 H 5.874279 6.138384 7.491107 8.488758 8.305730 41 H 2.149229 1.082474 2.147340 3.406216 3.871261 42 H 3.912421 3.407812 2.149010 1.083655 2.164004 43 H 3.413042 3.872377 3.379657 2.164079 1.084003 44 H 2.802627 4.059325 5.007529 5.068831 4.127522 45 H 3.457139 4.452274 5.679681 6.126123 5.447211 46 H 3.344825 3.688524 4.790447 5.506081 5.281670 47 H 4.007236 4.730162 5.655896 5.989306 5.435719 48 H 2.665433 3.180341 3.940310 4.277949 3.903812 31 32 33 34 35 31 C 0.000000 32 H 6.209184 0.000000 33 H 2.916584 4.160972 0.000000 34 H 4.430679 5.137643 5.054338 0.000000 35 H 2.805818 7.106236 4.608221 3.497022 0.000000 36 H 7.790579 9.015967 8.375792 5.274888 5.186405 37 H 9.174344 9.023298 9.390814 5.752500 6.828923 38 H 11.079675 9.858893 11.088905 7.128002 8.951582 39 H 9.441146 7.736307 9.617399 5.012744 8.072842 40 H 7.097114 6.645979 7.592338 2.709836 5.610162 41 H 3.370169 5.061133 4.366538 3.170304 4.510089 42 H 3.389235 7.507866 4.743800 6.929928 6.037100 43 H 2.136512 7.616396 3.837442 6.553638 4.550151 44 H 2.873917 5.164712 2.661271 3.609141 2.516946 45 H 4.129883 4.632893 3.786845 2.486665 3.131796 46 H 4.286702 7.402741 6.246467 2.610240 3.061056 47 H 4.445339 8.596488 6.733699 3.872642 2.515041 48 H 3.106679 7.758110 5.657756 3.706209 2.475786 36 37 38 39 40 36 H 0.000000 37 H 2.231768 0.000000 38 H 4.672205 2.455724 0.000000 39 H 6.324740 4.958032 4.304306 0.000000 40 H 4.797073 4.300222 4.957702 2.472213 0.000000 41 H 8.241147 8.919221 10.219641 7.406975 5.467641 42 H 11.060605 12.302790 14.001896 11.637366 9.515879 43 H 9.646692 11.183410 13.167283 11.555244 9.219011 44 H 5.785697 7.039878 8.998105 8.165548 5.929025 45 H 4.793271 5.616044 7.375248 6.488920 4.379897 46 H 5.843052 6.831964 8.407142 6.381642 4.068552 47 H 5.426508 6.898633 8.798092 7.555452 5.199386 48 H 6.725502 8.079826 9.889794 8.084395 5.711081 41 42 43 44 45 41 H 0.000000 42 H 4.290737 0.000000 43 H 4.954821 2.522067 0.000000 44 H 4.536343 6.070280 4.599203 0.000000 45 H 4.510003 7.182826 6.111313 1.773217 0.000000 46 H 3.516082 6.468076 6.120511 4.726685 4.373208 47 H 4.892395 6.908704 6.023224 4.859886 4.864158 48 H 3.522022 5.180272 4.614937 4.422966 4.756751 46 47 48 46 H 0.000000 47 H 1.773171 0.000000 48 H 1.772109 1.770091 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): 0.2373609 0.0709530 0.0647128 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 3122.3880416856 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.024058 0.004466 -0.002753 Rot= 1.000000 -0.000058 -0.000205 0.000628 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1105 593. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2193 1152. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28935753 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000018789 0.000152367 0.000273598 2 9 0.000055634 0.000241228 0.000111796 3 9 -0.000213383 0.000077231 0.000156368 4 8 -0.000200736 -0.000272027 -0.000069919 5 7 -0.000308973 -0.000120599 0.000147636 6 7 0.000006076 0.000105246 -0.000408433 7 7 -0.000161007 -0.000164718 0.000085718 8 7 0.000194157 -0.000091305 0.000004241 9 7 0.000086974 -0.000016442 0.000242734 10 6 0.000550604 -0.000026453 0.000248443 11 6 -0.000103561 0.000375220 -0.000248604 12 6 0.000003500 0.000411505 0.000177053 13 6 0.000581224 -0.000188805 0.000245904 14 6 -0.000552423 -0.000319118 -0.000082234 15 6 0.000004092 0.000036319 -0.000076728 16 6 0.000134896 -0.000140263 -0.000023344 17 6 -0.000116074 -0.000129674 0.000161974 18 6 -0.000194433 0.000266541 -0.000135308 19 6 -0.000213600 0.000078882 -0.000568569 20 6 -0.000158523 0.000064562 0.000030450 21 6 -0.000143134 0.000006916 0.000360288 22 6 -0.000313745 0.000102082 0.000198038 23 6 0.000083938 0.000013697 0.000114622 24 6 0.000173153 0.000000879 -0.000258672 25 6 0.000389501 -0.000194714 -0.000086248 26 6 -0.000044539 0.000137611 0.000040085 27 6 -0.000072759 0.000100400 0.000013373 28 6 0.000506244 -0.000201974 -0.000340445 29 6 -0.000336890 0.000151733 0.000214772 30 6 -0.000005707 0.000070606 -0.000117131 31 6 0.000170276 -0.000334231 -0.000248744 32 1 -0.000007921 -0.000004070 0.000018056 33 1 -0.000039631 -0.000117047 0.000171321 34 1 0.000053152 0.000261432 -0.000158503 35 1 0.000101714 -0.000283448 0.000061272 36 1 -0.000035098 -0.000072096 0.000016702 37 1 0.000084349 -0.000043761 0.000003655 38 1 -0.000090348 0.000036043 -0.000000693 39 1 0.000050498 0.000009434 -0.000088015 40 1 0.000049575 -0.000010196 -0.000004262 41 1 0.000020641 -0.000019640 0.000022422 42 1 0.000030568 -0.000007984 -0.000027194 43 1 0.000031487 -0.000015443 0.000013160 44 1 0.000080606 -0.000125293 -0.000035462 45 1 -0.000249834 0.000078875 -0.000092516 46 1 0.000013181 0.000010100 0.000021459 47 1 0.000096912 0.000111672 -0.000008825 48 1 -0.000009421 -0.000001282 -0.000075293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581224 RMS 0.000186106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544724 RMS 0.000120366 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= -4.48D-05 DEPred=-4.33D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 7.1352D-01 2.7244D-01 Trust test= 1.04D+00 RLast= 9.08D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00379 0.00405 0.00710 0.00778 Eigenvalues --- 0.01047 0.01241 0.01338 0.01496 0.01646 Eigenvalues --- 0.01703 0.01735 0.01804 0.01884 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 0.02322 0.02429 0.02460 Eigenvalues --- 0.02506 0.02671 0.04117 0.04438 0.04905 Eigenvalues --- 0.05050 0.05401 0.05483 0.05615 0.05635 Eigenvalues --- 0.05900 0.07118 0.08149 0.09548 0.12526 Eigenvalues --- 0.15658 0.15982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16067 0.16304 0.17898 Eigenvalues --- 0.18046 0.18794 0.20875 0.21787 0.22040 Eigenvalues --- 0.22379 0.22876 0.23350 0.23510 0.23721 Eigenvalues --- 0.23869 0.24460 0.24664 0.24924 0.24983 Eigenvalues --- 0.24996 0.24999 0.25075 0.25343 0.25704 Eigenvalues --- 0.26697 0.28479 0.29560 0.29720 0.30159 Eigenvalues --- 0.30659 0.32891 0.33896 0.34429 0.34461 Eigenvalues --- 0.34516 0.34583 0.34641 0.35170 0.35332 Eigenvalues --- 0.35392 0.35435 0.35466 0.35525 0.35596 Eigenvalues --- 0.35679 0.35866 0.35935 0.36296 0.36961 Eigenvalues --- 0.38370 0.38865 0.41441 0.41969 0.42275 Eigenvalues --- 0.43124 0.43222 0.44213 0.45155 0.46380 Eigenvalues --- 0.46654 0.46670 0.46926 0.47056 0.47212 Eigenvalues --- 0.47767 0.48060 0.49143 0.50392 0.51484 Eigenvalues --- 0.52078 0.53258 0.53874 0.55396 0.58837 Eigenvalues --- 0.63065 0.66231 1.22540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.09515094D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.52863 0.06396 0.69948 -0.78604 -0.21005 RFO-DIIS coefs: -0.13373 -0.16225 Iteration 1 RMS(Cart)= 0.04424293 RMS(Int)= 0.00056573 Iteration 2 RMS(Cart)= 0.00085597 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29188 0.00028 -0.00302 0.00129 -0.00173 3.29015 R2 3.23572 -0.00009 0.00130 -0.00089 0.00040 3.23613 R3 2.56816 0.00008 0.00098 -0.00043 0.00055 2.56871 R4 2.54847 -0.00027 -0.00052 0.00035 -0.00018 2.54829 R5 2.66561 -0.00016 -0.00002 0.00002 -0.00000 2.66561 R6 1.84234 -0.00027 0.00047 -0.00020 0.00027 1.84260 R7 2.56842 0.00010 -0.00152 0.00110 -0.00042 2.56799 R8 2.54885 0.00007 0.00096 -0.00077 0.00020 2.54905 R9 2.73500 -0.00001 -0.00197 0.00118 -0.00079 2.73421 R10 2.50631 0.00000 0.00039 -0.00001 0.00038 2.50669 R11 2.56836 0.00014 -0.00068 0.00042 -0.00027 2.56809 R12 2.50146 0.00012 -0.00219 0.00176 -0.00044 2.50102 R13 2.47028 -0.00001 0.00018 0.00019 0.00038 2.47066 R14 2.60616 0.00005 -0.00082 0.00061 -0.00021 2.60595 R15 2.20951 0.00021 -0.00067 0.00044 -0.00023 2.20927 R16 2.04378 0.00000 -0.00025 0.00030 0.00005 2.04383 R17 2.04494 -0.00012 0.00055 -0.00047 0.00008 2.04502 R18 2.92761 0.00035 -0.00279 0.00209 -0.00070 2.92692 R19 2.06426 -0.00013 0.00140 -0.00101 0.00039 2.06465 R20 2.06441 -0.00011 0.00127 -0.00085 0.00042 2.06483 R21 2.95062 0.00054 -0.00299 0.00320 0.00020 2.95083 R22 2.87164 0.00023 -0.00091 0.00072 -0.00019 2.87145 R23 2.88893 -0.00005 0.00024 -0.00030 -0.00005 2.88888 R24 2.83456 0.00023 -0.00224 0.00207 -0.00018 2.83438 R25 2.06792 -0.00026 0.00116 -0.00095 0.00021 2.06812 R26 2.06487 0.00001 -0.00008 0.00006 -0.00002 2.06485 R27 2.06435 -0.00014 0.00075 -0.00067 0.00008 2.06443 R28 2.06540 0.00007 -0.00038 0.00034 -0.00004 2.06536 R29 2.59892 -0.00002 0.00048 -0.00035 0.00013 2.59906 R30 2.04171 0.00004 -0.00017 0.00019 0.00002 2.04173 R31 2.76564 -0.00007 0.00029 -0.00034 -0.00005 2.76559 R32 2.69100 -0.00031 0.00190 -0.00147 0.00042 2.69142 R33 2.65339 0.00024 -0.00131 0.00103 -0.00028 2.65311 R34 2.65171 0.00041 -0.00201 0.00167 -0.00034 2.65137 R35 2.61460 -0.00023 0.00072 -0.00073 -0.00002 2.61459 R36 2.05136 -0.00008 0.00067 -0.00049 0.00017 2.05154 R37 2.65362 0.00038 -0.00171 0.00144 -0.00027 2.65335 R38 2.04972 0.00002 0.00011 -0.00001 0.00010 2.04982 R39 2.65144 0.00020 -0.00111 0.00087 -0.00023 2.65121 R40 2.61735 -0.00025 0.00085 -0.00083 0.00002 2.61737 R41 2.04986 0.00007 -0.00018 0.00024 0.00006 2.04992 R42 2.04943 0.00001 0.00013 -0.00007 0.00007 2.04950 R43 2.63771 0.00008 -0.00069 0.00045 -0.00025 2.63746 R44 2.63831 -0.00006 0.00008 -0.00024 -0.00016 2.63814 R45 2.61981 0.00013 -0.00027 0.00031 0.00004 2.61985 R46 2.04558 0.00004 -0.00029 0.00016 -0.00013 2.04545 R47 2.61971 0.00018 -0.00067 0.00049 -0.00018 2.61953 R48 2.62876 -0.00017 0.00070 -0.00052 0.00018 2.62893 R49 2.04781 0.00003 -0.00016 0.00010 -0.00006 2.04775 R50 2.61818 -0.00001 -0.00035 0.00011 -0.00024 2.61794 R51 2.04847 -0.00004 0.00033 -0.00023 0.00010 2.04857 A1 1.55966 0.00013 -0.00111 0.00135 0.00025 1.55990 A2 1.85657 -0.00011 0.00451 -0.00382 0.00069 1.85725 A3 1.91464 -0.00012 0.00192 -0.00184 0.00007 1.91471 A4 2.11353 0.00009 0.00398 0.00061 0.00457 2.11810 A5 2.25211 0.00003 -0.00536 0.00108 -0.00430 2.24780 A6 1.77568 0.00031 -0.00417 0.00401 -0.00015 1.77553 A7 1.77883 0.00024 -0.00281 0.00284 0.00004 1.77887 A8 1.95449 -0.00012 0.00054 -0.00044 0.00011 1.95460 A9 2.02281 -0.00034 0.00445 -0.00442 0.00003 2.02284 A10 2.11376 0.00015 -0.00246 0.00222 -0.00024 2.11352 A11 2.14659 0.00019 -0.00197 0.00218 0.00021 2.14679 A12 1.93279 -0.00008 0.00062 -0.00059 0.00003 1.93281 A13 2.14093 -0.00013 0.00101 -0.00123 -0.00024 2.14069 A14 2.20934 0.00021 -0.00157 0.00179 0.00021 2.20955 A15 1.96212 0.00003 0.00407 -0.00100 0.00308 1.96520 A16 1.89181 -0.00002 -0.00516 0.00065 -0.00450 1.88731 A17 1.86815 0.00012 0.00231 0.00122 0.00354 1.87169 A18 1.93421 0.00003 -0.00008 0.00016 0.00009 1.93430 A19 1.91141 -0.00011 -0.00377 0.00083 -0.00296 1.90845 A20 1.89383 -0.00005 0.00270 -0.00189 0.00082 1.89465 A21 1.91174 0.00018 -0.00273 0.00206 -0.00067 1.91106 A22 1.92969 -0.00013 -0.00027 0.00098 0.00070 1.93040 A23 1.86590 -0.00009 0.00106 -0.00140 -0.00033 1.86557 A24 1.90714 -0.00005 -0.00238 0.00106 -0.00132 1.90582 A25 1.91882 -0.00009 0.00472 -0.00179 0.00294 1.92176 A26 1.93024 0.00017 -0.00029 -0.00096 -0.00125 1.92899 A27 1.93992 -0.00017 0.00152 -0.00106 0.00043 1.94035 A28 1.93056 -0.00011 -0.00426 0.00392 -0.00035 1.93022 A29 1.88021 0.00015 -0.00029 -0.00066 -0.00095 1.87926 A30 1.91996 0.00028 -0.00327 0.00239 -0.00089 1.91906 A31 1.90423 -0.00006 0.00311 -0.00247 0.00064 1.90487 A32 1.88761 -0.00009 0.00348 -0.00233 0.00116 1.88877 A33 1.92499 -0.00003 -0.00049 0.00008 -0.00041 1.92457 A34 1.93294 -0.00006 0.00103 -0.00093 0.00010 1.93304 A35 1.93208 0.00005 0.00011 0.00030 0.00041 1.93249 A36 1.89338 0.00004 -0.00053 0.00030 -0.00023 1.89315 A37 1.89102 0.00001 -0.00094 0.00062 -0.00033 1.89069 A38 1.88821 0.00000 0.00082 -0.00035 0.00047 1.88868 A39 1.98743 -0.00010 0.00130 -0.00116 0.00013 1.98756 A40 2.13873 0.00002 0.00470 -0.00132 0.00336 2.14208 A41 2.15695 0.00008 -0.00589 0.00246 -0.00345 2.15349 A42 1.93293 -0.00020 0.00118 -0.00141 -0.00023 1.93270 A43 2.10124 0.00011 -0.00104 0.00070 -0.00034 2.10090 A44 2.24889 0.00009 -0.00010 0.00068 0.00058 2.24947 A45 1.99024 0.00028 -0.00191 0.00165 -0.00026 1.98998 A46 2.08959 -0.00020 0.00035 -0.00049 -0.00015 2.08945 A47 2.20331 -0.00008 0.00157 -0.00117 0.00041 2.20372 A48 2.11565 -0.00006 0.00129 -0.00101 0.00028 2.11594 A49 2.09758 -0.00013 0.00013 -0.00028 -0.00014 2.09743 A50 2.06995 0.00019 -0.00143 0.00129 -0.00014 2.06981 A51 2.11165 -0.00012 0.00079 -0.00075 0.00004 2.11169 A52 2.09674 0.00010 -0.00082 0.00092 0.00010 2.09683 A53 2.07475 0.00002 0.00002 -0.00016 -0.00014 2.07461 A54 2.09272 -0.00012 0.00139 -0.00106 0.00033 2.09305 A55 2.10032 -0.00004 0.00094 -0.00084 0.00010 2.10042 A56 2.09014 0.00016 -0.00233 0.00190 -0.00043 2.08971 A57 2.09693 -0.00008 0.00129 -0.00086 0.00043 2.09737 A58 2.09822 -0.00021 0.00160 -0.00145 0.00015 2.09837 A59 2.08803 0.00028 -0.00289 0.00231 -0.00058 2.08744 A60 2.09316 -0.00019 0.00208 -0.00165 0.00044 2.09360 A61 2.09011 0.00017 -0.00231 0.00187 -0.00044 2.08967 A62 2.09991 0.00002 0.00023 -0.00023 0.00000 2.09991 A63 2.11086 -0.00005 0.00006 -0.00014 -0.00008 2.11077 A64 2.08072 0.00007 -0.00118 0.00111 -0.00007 2.08065 A65 2.09159 -0.00002 0.00113 -0.00097 0.00016 2.09174 A66 2.10443 0.00000 -0.00114 0.00086 -0.00028 2.10415 A67 2.13597 0.00012 0.00025 -0.00009 0.00016 2.13612 A68 2.04237 -0.00012 0.00088 -0.00071 0.00016 2.04253 A69 2.09246 0.00007 -0.00064 0.00041 -0.00024 2.09222 A70 2.08989 -0.00005 0.00003 -0.00011 -0.00009 2.08980 A71 2.10082 -0.00003 0.00063 -0.00030 0.00033 2.10116 A72 2.06883 0.00006 0.00008 -0.00003 0.00005 2.06888 A73 2.07471 0.00008 -0.00071 0.00046 -0.00025 2.07446 A74 2.13964 -0.00014 0.00064 -0.00043 0.00021 2.13985 A75 2.06125 0.00008 -0.00039 0.00026 -0.00013 2.06112 A76 2.10205 -0.00007 0.00009 -0.00005 0.00003 2.10209 A77 2.11989 -0.00000 0.00030 -0.00021 0.00009 2.11998 A78 2.08144 -0.00004 0.00021 -0.00027 -0.00006 2.08138 A79 2.11952 0.00001 0.00030 -0.00016 0.00014 2.11966 A80 2.08222 0.00002 -0.00050 0.00043 -0.00007 2.08214 A81 2.08001 -0.00005 0.00042 -0.00066 -0.00024 2.07977 A82 2.05386 -0.00010 0.00026 -0.00013 0.00013 2.05399 A83 2.14921 0.00015 -0.00068 0.00074 0.00005 2.14926 A84 3.14463 -0.00029 0.00591 -0.01249 -0.00658 3.13805 A85 3.14369 -0.00012 -0.00407 0.00172 -0.00235 3.14134 D1 0.00205 -0.00008 -0.00369 0.00243 -0.00126 0.00079 D2 3.13065 0.00001 0.00106 0.00105 0.00213 3.13277 D3 0.00230 0.00009 0.00314 -0.00166 0.00149 0.00379 D4 -3.12364 0.00005 0.00039 0.00020 0.00060 -3.12304 D5 1.25569 -0.00007 0.02293 -0.00578 0.01715 1.27284 D6 -0.84696 -0.00005 0.02783 -0.00905 0.01878 -0.82818 D7 -2.94911 -0.00013 0.02769 -0.00759 0.02009 -2.92902 D8 0.00673 0.00001 -0.00007 -0.00125 -0.00133 0.00540 D9 3.07345 -0.00002 0.00596 -0.00304 0.00301 3.07645 D10 -0.00848 -0.00001 0.00085 0.00041 0.00126 -0.00722 D11 -3.13376 0.00002 -0.00088 0.00218 0.00129 -3.13247 D12 -3.06751 0.00002 -0.00649 0.00242 -0.00401 -3.07151 D13 0.09040 0.00005 -0.00821 0.00419 -0.00398 0.08642 D14 -1.52239 0.00020 0.03171 0.00195 0.03364 -1.48875 D15 2.61667 0.00016 0.03274 0.00194 0.03468 2.65134 D16 0.57711 0.00016 0.03097 0.00318 0.03416 0.61127 D17 1.52840 0.00016 0.03958 -0.00036 0.03920 1.56761 D18 -0.61572 0.00011 0.04060 -0.00037 0.04024 -0.57549 D19 -2.65528 0.00012 0.03884 0.00087 0.03972 -2.61556 D20 -0.00314 -0.00000 -0.00077 0.00179 0.00104 -0.00210 D21 3.13012 -0.00001 0.00114 -0.00065 0.00050 3.13062 D22 -0.00167 -0.00001 0.00127 -0.00158 -0.00033 -0.00200 D23 -3.13476 0.00000 -0.00068 0.00091 0.00022 -3.13454 D24 0.00599 0.00001 -0.00123 0.00065 -0.00057 0.00542 D25 3.13048 -0.00003 0.00061 -0.00124 -0.00061 3.12988 D26 -0.00582 0.00004 0.00314 -0.00248 0.00066 -0.00516 D27 -3.13426 -0.00005 -0.00177 -0.00105 -0.00281 -3.13707 D28 0.00772 0.00004 -0.00067 0.00119 0.00052 0.00824 D29 3.14005 0.00002 0.00001 0.00032 0.00034 3.14039 D30 1.04977 0.00004 0.03450 0.00009 0.03457 1.08434 D31 -3.11710 -0.00004 0.03094 0.00326 0.03419 -3.08291 D32 -0.99565 0.00009 0.03205 0.00162 0.03366 -0.96200 D33 -3.11331 0.00005 0.03065 0.00034 0.03099 -3.08233 D34 -0.99700 -0.00002 0.02709 0.00351 0.03060 -0.96639 D35 1.12445 0.00010 0.02820 0.00187 0.03007 1.15452 D36 -1.02455 -0.00006 0.03154 -0.00136 0.03017 -0.99438 D37 1.09177 -0.00013 0.02798 0.00180 0.02979 1.12156 D38 -3.06997 -0.00001 0.02909 0.00016 0.02926 -3.04072 D39 -1.02121 0.00001 0.00614 -0.00050 0.00565 -1.01556 D40 1.11696 0.00017 0.00000 0.00456 0.00456 1.12152 D41 -3.10649 0.00009 0.00164 0.00356 0.00520 -3.10129 D42 -3.12660 -0.00011 0.01124 -0.00435 0.00689 -3.11971 D43 -0.98843 0.00006 0.00510 0.00070 0.00580 -0.98262 D44 1.07130 -0.00003 0.00674 -0.00030 0.00644 1.07775 D45 1.04206 -0.00007 0.00710 -0.00221 0.00489 1.04695 D46 -3.10296 0.00009 0.00096 0.00284 0.00381 -3.09915 D47 -1.04322 0.00001 0.00260 0.00185 0.00445 -1.03878 D48 -0.01811 0.00001 0.01490 0.00117 0.01606 -0.00205 D49 -3.12773 0.00004 0.01564 -0.00096 0.01467 -3.11307 D50 2.05568 0.00013 0.01482 0.00185 0.01667 2.07235 D51 -1.05394 0.00015 0.01556 -0.00029 0.01527 -1.03867 D52 -2.11991 0.00012 0.01475 0.00138 0.01613 -2.10378 D53 1.05365 0.00014 0.01549 -0.00075 0.01473 1.06838 D54 1.01601 -0.00002 -0.00783 0.00559 -0.00224 1.01377 D55 3.11218 -0.00003 -0.00814 0.00541 -0.00274 3.10945 D56 -1.07666 -0.00004 -0.00639 0.00457 -0.00182 -1.07848 D57 -1.12828 0.00004 -0.00114 -0.00033 -0.00147 -1.12975 D58 0.96790 0.00003 -0.00146 -0.00051 -0.00197 0.96593 D59 3.06224 0.00002 0.00030 -0.00135 -0.00105 3.06118 D60 3.08690 0.00002 -0.00533 0.00258 -0.00274 3.08416 D61 -1.10011 0.00001 -0.00564 0.00240 -0.00324 -1.10335 D62 0.99423 0.00000 -0.00388 0.00156 -0.00233 0.99190 D63 2.29858 -0.00003 -0.02453 -0.00173 -0.02627 2.27231 D64 -0.85728 0.00007 -0.01924 -0.00328 -0.02252 -0.87981 D65 -1.83483 -0.00012 -0.02782 0.00124 -0.02657 -1.86140 D66 1.29249 -0.00002 -0.02253 -0.00031 -0.02283 1.26966 D67 0.24337 -0.00009 -0.02385 -0.00177 -0.02561 0.21776 D68 -2.91249 0.00001 -0.01855 -0.00332 -0.02187 -2.93436 D69 -0.00607 -0.00010 -0.00212 0.00066 -0.00146 -0.00753 D70 -3.13770 -0.00007 -0.00284 0.00158 -0.00126 -3.13895 D71 3.11818 -0.00004 0.00091 -0.00141 -0.00049 3.11769 D72 -0.01344 -0.00002 0.00019 -0.00048 -0.00029 -0.01373 D73 3.00814 -0.00001 0.00439 -0.00136 0.00303 3.01117 D74 -0.13601 0.00000 0.00477 -0.00147 0.00330 -0.13272 D75 -0.14394 -0.00003 0.00514 -0.00232 0.00281 -0.14112 D76 2.99509 -0.00002 0.00552 -0.00244 0.00308 2.99818 D77 3.13478 0.00001 0.00011 0.00003 0.00014 3.13492 D78 -0.01766 0.00001 -0.00104 0.00081 -0.00023 -0.01789 D79 -0.00429 -0.00000 -0.00026 0.00014 -0.00012 -0.00442 D80 3.12646 -0.00000 -0.00142 0.00092 -0.00049 3.12596 D81 -3.13571 -0.00001 0.00019 -0.00034 -0.00014 -3.13586 D82 -0.00150 -0.00000 0.00049 -0.00041 0.00008 -0.00142 D83 0.00339 -0.00000 0.00057 -0.00045 0.00012 0.00350 D84 3.13760 0.00001 0.00086 -0.00052 0.00034 3.13794 D85 0.00229 0.00000 -0.00035 0.00030 -0.00006 0.00224 D86 3.13899 0.00001 -0.00027 0.00038 0.00011 3.13910 D87 -3.12859 0.00000 0.00079 -0.00048 0.00031 -3.12828 D88 0.00811 0.00000 0.00087 -0.00040 0.00047 0.00858 D89 3.14052 0.00001 0.00056 -0.00013 0.00043 3.14095 D90 0.00067 0.00000 0.00068 -0.00043 0.00025 0.00092 D91 0.00380 0.00000 0.00047 -0.00021 0.00026 0.00406 D92 -3.13605 -0.00000 0.00059 -0.00051 0.00008 -3.13597 D93 -3.14141 -0.00001 -0.00026 -0.00018 -0.00044 3.14134 D94 0.00244 -0.00001 -0.00064 0.00017 -0.00046 0.00197 D95 -0.00156 -0.00001 -0.00038 0.00012 -0.00026 -0.00182 D96 -3.14090 -0.00000 -0.00075 0.00047 -0.00028 -3.14118 D97 -0.00050 0.00001 -0.00025 0.00032 0.00007 -0.00043 D98 -3.13467 -0.00000 -0.00053 0.00038 -0.00015 -3.13482 D99 3.13882 0.00000 0.00012 -0.00002 0.00010 3.13892 D100 0.00465 -0.00001 -0.00016 0.00003 -0.00013 0.00453 D101 -3.11264 -0.00001 -0.00324 -0.00063 -0.00388 -3.11651 D102 0.02479 0.00001 -0.00265 0.00013 -0.00252 0.02227 D103 -0.00135 -0.00003 -0.00395 0.00140 -0.00255 -0.00390 D104 3.13608 -0.00001 -0.00336 0.00216 -0.00120 3.13488 D105 -0.01261 0.00015 0.00509 0.00279 0.00788 -0.00473 D106 3.11307 -0.00001 0.00444 -0.00042 0.00402 3.11709 D107 -3.12331 0.00018 0.00583 0.00070 0.00654 -3.11677 D108 0.00237 0.00001 0.00519 -0.00251 0.00268 0.00505 D109 3.14071 0.00001 0.00184 -0.00084 0.00100 -3.14147 D110 -0.00021 0.00003 0.00021 0.00047 0.00068 0.00047 D111 0.00331 -0.00001 0.00124 -0.00160 -0.00036 0.00295 D112 -3.13762 0.00001 -0.00039 -0.00029 -0.00068 -3.13830 D113 -3.14006 0.00002 0.00093 -0.00002 0.00091 -3.13915 D114 0.00031 -0.00000 -0.00076 0.00056 -0.00019 0.00012 D115 0.00086 0.00000 0.00256 -0.00133 0.00123 0.00210 D116 3.14124 -0.00002 0.00088 -0.00075 0.00013 3.14136 D117 0.00010 -0.00003 -0.00143 0.00027 -0.00116 -0.00105 D118 3.13852 -0.00005 -0.00207 0.00002 -0.00205 3.13647 D119 -3.14026 -0.00000 0.00027 -0.00032 -0.00004 -3.14030 D120 -0.00184 -0.00003 -0.00037 -0.00056 -0.00093 -0.00277 D121 3.12413 -0.00014 -0.00315 -0.00148 -0.00463 3.11950 D122 -0.00177 0.00002 -0.00251 0.00169 -0.00082 -0.00259 D123 -0.01435 -0.00012 -0.00252 -0.00124 -0.00376 -0.01811 D124 -3.14026 0.00005 -0.00188 0.00193 0.00005 -3.14021 Item Value Threshold Converged? Maximum Force 0.000545 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.239050 0.000006 NO RMS Displacement 0.044405 0.000004 NO Predicted change in Energy=-3.822779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899341 8.118863 6.745747 2 9 0 -1.919706 10.861626 2.907644 3 9 0 2.389800 9.394504 -0.049149 4 8 0 1.153988 8.393224 4.470683 5 7 0 1.101896 11.266818 4.985616 6 7 0 2.283806 11.038373 5.616151 7 7 0 2.445971 12.831520 4.223492 8 7 0 -0.468543 7.329102 6.519695 9 7 0 3.605928 3.989332 12.046485 10 6 0 3.044919 12.005392 5.121037 11 6 0 1.223107 12.328971 4.163018 12 6 0 -0.030197 10.383843 5.165039 13 6 0 0.005389 9.168097 4.206054 14 6 0 -1.289061 8.318062 4.406432 15 6 0 -1.286348 7.086196 3.501164 16 6 0 -1.428707 7.899516 5.839955 17 6 0 -2.148182 7.396203 8.104469 18 6 0 -0.852644 7.038941 7.811958 19 6 0 2.847991 4.509716 11.324322 20 6 0 0.094438 6.394873 8.723006 21 6 0 -0.205226 6.225282 10.084091 22 6 0 0.690637 5.608622 10.939340 23 6 0 1.921554 5.144560 10.448454 24 6 0 2.233734 5.311769 9.090926 25 6 0 1.328460 5.929676 8.244140 26 6 0 0.114300 9.641445 2.766269 27 6 0 1.215233 9.288225 1.984527 28 6 0 1.314791 9.752538 0.682024 29 6 0 0.354567 10.568627 0.104524 30 6 0 -0.746363 10.930621 0.874116 31 6 0 -0.844263 10.467031 2.175922 32 1 0 4.074864 12.119556 5.430758 33 1 0 0.402213 12.699533 3.563077 34 1 0 0.988517 7.934827 5.315220 35 1 0 -2.144727 8.950213 4.149648 36 1 0 -2.696900 7.263272 9.025651 37 1 0 -1.146627 6.588747 10.484392 38 1 0 0.449306 5.485141 11.989637 39 1 0 3.183964 4.953687 8.709393 40 1 0 1.568912 6.052391 7.193726 41 1 0 1.988086 8.654830 2.400590 42 1 0 0.467955 10.911633 -0.917107 43 1 0 -1.527114 11.570335 0.478682 44 1 0 -0.942642 10.966888 5.019435 45 1 0 -0.004619 10.030425 6.198651 46 1 0 -0.406319 6.470545 3.702305 47 1 0 -2.179055 6.479602 3.670178 48 1 0 -1.267101 7.379811 2.448576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818036 0.000000 3 F 8.704762 5.428344 0.000000 4 O 4.656251 4.240719 4.791521 0.000000 5 N 5.386796 3.689476 5.523868 2.919831 0.000000 6 N 6.055125 5.003675 5.899930 3.096030 1.358923 7 N 7.559316 4.966998 5.483766 4.629125 2.199014 8 N 2.565853 5.256569 7.455584 2.821952 4.508357 9 N 9.352507 12.699586 13.304106 9.099398 10.444512 10 C 7.285535 5.554711 5.828957 4.128721 2.083067 11 C 6.433511 3.688677 5.264467 3.948359 1.348899 12 C 3.982557 2.982341 5.832918 2.418055 1.446883 13 C 3.998549 2.874005 4.882973 1.410580 2.492925 14 C 2.846941 3.018907 5.877495 2.445050 3.840220 15 C 3.767687 3.873923 5.607768 2.933177 5.038343 16 C 1.741074 4.196859 7.176178 2.964620 4.297973 17 C 1.712485 6.250468 9.542955 5.010268 5.939016 18 C 2.547942 6.309029 8.823782 4.126109 5.448245 19 C 8.186643 11.572302 12.386563 8.057521 9.427962 20 C 3.980504 7.604413 9.550768 4.816462 6.222451 21 C 4.689185 8.714157 10.929807 6.169099 7.288353 22 C 6.064279 9.945657 11.745933 7.057778 8.223815 23 C 6.767389 10.212931 11.334944 6.846658 8.245998 24 C 6.303023 9.288970 10.011696 5.657549 7.321013 25 C 4.991195 7.959454 9.050421 4.509821 6.257347 26 C 5.218863 2.376133 3.628424 2.354578 2.922788 27 C 6.400496 3.627062 2.350902 2.643057 3.596416 28 C 7.562839 4.079881 1.348498 4.028340 4.567195 29 C 7.790706 3.621553 2.354645 4.943157 4.987087 30 C 6.856920 2.348772 3.612144 4.794269 4.520346 31 C 5.533582 1.359301 4.069449 3.682338 3.510210 32 H 8.147041 6.624452 6.347813 4.831026 3.124716 33 H 6.481681 3.032953 5.284117 4.464663 2.136785 34 H 4.146772 4.777064 5.733298 0.975064 3.350172 35 H 2.828482 2.290570 6.195904 3.360778 4.075054 36 H 2.443560 7.140182 10.619260 6.070739 6.839672 37 H 4.403491 8.732827 11.460108 6.686828 7.561530 38 H 6.756354 10.816719 12.805507 8.092478 9.105491 39 H 7.133081 9.726844 9.852087 5.823906 7.619524 40 H 4.943306 7.325961 8.018904 3.614779 5.681910 41 H 6.561600 4.516403 2.590311 2.247096 3.780235 42 H 8.823694 4.509118 2.597791 5.986761 5.947283 43 H 7.285037 2.560518 4.511658 5.763542 5.226497 44 H 3.862651 2.329248 6.266426 3.364629 2.066697 45 H 3.511808 3.897331 6.721060 2.647390 2.055358 46 H 4.265519 4.712051 5.517357 2.592616 5.189011 47 H 3.558808 4.455430 6.573012 3.925804 5.950836 48 H 4.655758 3.572069 4.865239 3.313246 5.211290 6 7 8 9 10 6 N 0.000000 7 N 2.276219 0.000000 8 N 4.706433 6.636531 0.000000 9 N 9.632558 11.862926 7.635496 0.000000 10 C 1.326483 1.358975 6.014012 10.608194 0.000000 11 C 2.214119 1.323484 5.780509 11.720771 2.083627 12 C 2.446737 3.606805 3.370264 10.073007 3.476736 13 C 3.267643 4.401978 2.993234 10.062596 4.257485 14 C 4.650687 5.861334 2.473292 10.053320 5.735019 15 C 5.730521 6.889173 3.136772 10.322183 6.751470 16 C 4.866751 6.476940 1.307414 8.897084 6.114605 17 C 6.252971 8.106226 2.310238 7.762477 7.557367 18 C 5.536636 7.570463 1.379011 6.863687 6.862775 19 C 8.690505 10.946955 6.483269 1.169097 9.731633 20 C 6.000664 8.197912 2.458518 5.400250 7.290915 21 C 7.023077 9.220512 3.740678 4.834807 8.282815 22 C 7.768959 10.017688 4.882316 3.513800 8.961806 23 C 7.630165 9.905278 5.091163 2.593332 8.758672 24 C 6.698549 8.960112 4.240656 3.516687 7.824489 25 C 5.823899 8.065351 2.856803 4.838350 7.043744 26 C 3.844476 4.211504 4.446891 11.413162 4.440913 27 C 4.170559 4.368365 5.219293 11.620529 4.535244 28 C 5.190180 4.827182 6.567474 12.946614 5.270059 29 C 5.858384 5.143982 7.233703 14.016737 5.870919 30 C 5.628538 5.002273 6.702290 13.854449 5.793556 31 C 4.684701 4.539712 5.371790 12.617163 5.115270 32 H 2.100290 2.148878 6.691546 10.492296 1.081549 33 H 3.242678 2.151863 6.192038 12.573767 3.145308 34 H 3.376437 5.224331 1.985117 8.229685 4.564646 35 H 5.111062 6.012030 3.324863 10.956296 6.100012 36 H 7.119235 8.973029 3.354061 7.718145 8.408460 37 H 7.434165 9.543471 4.089834 5.637719 8.699119 38 H 8.650150 10.875154 5.844904 3.493557 9.819804 39 H 6.884899 9.095504 4.876288 3.499174 7.913418 40 H 5.278241 7.453060 2.497105 5.652868 6.474014 41 H 4.013548 4.580106 4.975903 10.836401 4.443421 42 H 6.782097 5.833032 8.307682 15.027303 6.655541 43 H 6.418698 5.603534 7.456706 14.752417 6.530254 44 H 3.281942 3.948806 3.963462 10.897486 4.121826 45 H 2.567519 4.213405 2.759609 9.150301 3.789648 46 H 5.636013 6.990651 2.945960 9.585400 6.675206 47 H 6.669808 7.876794 3.430343 10.479981 7.741398 48 H 6.002296 6.830693 4.149009 11.285461 6.865243 11 12 13 14 15 11 C 0.000000 12 C 2.521574 0.000000 13 C 3.387596 1.548857 0.000000 14 C 4.738948 2.535286 1.561510 0.000000 15 C 5.849965 3.901393 2.549464 1.528729 0.000000 16 C 5.428103 2.929714 2.517055 1.499890 2.480262 17 C 7.157711 4.695967 4.793237 3.906839 4.693537 18 C 6.753363 4.344073 4.274584 3.663908 4.332814 19 C 10.726848 8.984770 8.969428 8.914926 9.215900 20 C 7.568414 5.346638 5.301090 4.923976 5.445377 21 C 8.622891 6.443705 6.576917 6.147377 6.726435 22 C 9.558512 7.527608 7.646997 7.344329 7.836974 23 C 9.571327 7.692457 7.669948 7.542228 7.894646 24 C 8.634047 6.801757 6.610504 6.587288 6.839957 25 C 7.590628 5.582689 5.342661 5.223391 5.538103 26 C 3.225392 2.515181 1.519507 2.531975 3.005192 27 C 3.740590 3.587078 2.532456 3.616397 3.661560 28 C 4.331712 4.722812 3.804587 4.765394 4.671493 29 C 4.508275 5.078484 4.348098 5.125717 5.133915 30 C 4.080572 4.384505 3.843623 4.426877 4.687490 31 C 3.418974 3.099104 2.555499 3.129071 3.658107 32 H 3.127865 4.464844 5.174131 6.653743 7.602673 33 H 1.082179 2.848804 3.611361 4.771682 5.862134 34 H 4.548747 2.656691 1.928145 2.481961 3.030839 35 H 4.770586 2.749101 2.161864 1.094403 2.152186 36 H 8.041950 5.635033 5.844591 4.942852 5.704470 37 H 8.861466 6.629079 6.884600 6.320792 7.002318 38 H 10.425581 8.414413 8.622378 8.279636 8.810792 39 H 8.883091 7.237394 6.938635 7.059919 7.187276 40 H 6.978554 5.043232 4.591123 4.590238 4.780824 41 H 4.146161 3.834727 2.730243 3.857008 3.793915 42 H 5.327923 6.125293 5.431451 6.176874 6.101857 43 H 4.659782 5.060678 4.691760 5.105014 5.413027 44 H 2.697996 1.092565 2.189977 2.740813 4.181273 45 H 3.306724 1.092663 2.171211 2.791779 4.193775 46 H 6.098232 4.194635 2.774897 2.165260 1.092674 47 H 6.784741 4.700564 3.505277 2.171197 1.092451 48 H 5.799537 4.234774 2.811748 2.171174 1.092941 16 17 18 19 20 16 C 0.000000 17 C 2.428784 0.000000 18 C 2.227383 1.375361 0.000000 19 C 7.736870 6.607647 5.694592 0.000000 20 C 3.591087 2.532705 1.463488 4.231160 0.000000 21 C 4.723628 3.010821 2.498756 3.715302 1.403963 22 C 5.978590 4.392133 3.769356 2.451526 2.426063 23 C 6.328688 5.208351 4.270359 1.424239 2.806921 24 C 5.538837 4.951682 3.760932 2.451256 2.425915 25 C 4.154798 3.775878 2.484847 3.716555 1.403043 26 C 3.855221 6.217421 5.759078 10.346399 6.784050 27 C 4.876808 7.235054 6.579844 10.617524 7.418542 28 C 6.129006 8.522745 7.930784 11.962290 8.798895 29 C 6.572625 8.962542 8.562744 12.992745 9.579464 30 C 5.857709 8.169163 7.955509 12.781010 9.104122 31 C 4.512078 6.802783 6.596724 11.524563 7.767106 32 H 6.947336 8.257427 7.467469 9.703040 7.710686 33 H 5.619307 7.433308 7.188182 11.545209 8.152811 34 H 2.473776 4.231893 3.228961 7.162286 3.844976 35 H 2.115133 4.249185 4.328390 9.804142 5.697300 36 H 3.487375 1.080434 2.219157 6.603921 2.938925 37 H 4.834095 2.705389 2.725987 4.580920 2.163403 38 H 6.868386 5.049122 4.643530 2.673535 3.409461 39 H 6.179669 5.896067 4.631185 2.673545 3.409160 40 H 3.772305 4.056115 2.686898 4.591046 2.151758 41 H 4.906547 7.157311 6.321689 9.876963 6.976120 42 H 7.637281 10.029519 9.640451 14.017906 10.652343 43 H 6.498296 8.715603 8.646697 13.660958 9.868319 44 H 3.212209 4.870375 4.820275 9.788542 5.974554 45 H 2.587946 3.894372 3.502981 8.055316 4.427123 46 H 2.767090 4.823897 4.172713 8.516485 5.046179 47 H 2.699465 4.528140 4.384812 9.366833 5.541392 48 H 3.434772 5.724133 5.390161 10.195601 6.495565 21 22 23 24 25 21 C 0.000000 22 C 1.383579 0.000000 23 C 2.413278 1.404093 0.000000 24 C 2.787365 2.426088 1.402961 0.000000 25 C 2.413503 2.788189 2.413953 1.385055 0.000000 26 C 8.082251 9.132082 9.083178 7.952319 6.727443 27 C 8.775093 9.695533 9.450234 8.206732 7.104606 28 C 10.156320 11.080349 10.815950 9.553769 8.473491 29 C 10.898155 11.920899 11.784433 10.579284 9.419219 30 C 10.356481 11.475948 11.500619 10.390787 9.145031 31 C 8.996663 10.136940 10.218279 9.157951 7.882359 32 H 8.643792 9.175496 8.858024 7.945600 7.332972 33 H 9.209155 10.235891 10.334140 9.406947 8.282587 34 H 5.204777 6.093496 5.916608 4.763083 3.565777 35 H 6.812087 8.081178 8.407889 7.538264 6.160482 36 H 2.899338 4.227941 5.276687 5.303185 4.311933 37 H 1.085626 2.131470 3.391269 3.872888 3.402817 38 H 2.146468 1.084718 2.158415 3.408338 3.872890 39 H 3.872125 3.408560 2.157417 1.084771 2.147536 40 H 3.395830 3.872715 3.397318 2.142400 1.084548 41 H 8.351617 9.158221 8.780350 7.483114 6.481408 42 H 11.976703 12.990259 12.827629 11.603326 10.463690 43 H 11.071624 12.242786 12.352338 11.290898 10.013674 44 H 6.976916 8.150086 8.460341 7.658118 6.397666 45 H 5.442058 6.519958 6.755934 5.970024 4.772554 46 H 6.389663 7.370271 7.258634 6.111454 4.891857 47 H 6.715576 7.863489 8.033826 7.086681 5.790182 48 H 7.794973 8.891733 8.897299 7.788033 6.513708 26 27 28 29 30 26 C 0.000000 27 C 1.395686 0.000000 28 C 2.407820 1.386366 0.000000 29 C 2.828831 2.431993 1.386196 0.000000 30 C 2.446009 2.788967 2.381834 1.391171 0.000000 31 C 1.396046 2.380701 2.720982 2.395455 1.385352 32 H 5.378346 5.298154 5.980907 6.679428 6.739494 33 H 3.173279 3.845756 4.221142 4.062588 3.417424 34 H 3.189663 3.602305 4.987687 5.872831 5.630985 35 H 2.737653 4.011401 4.963507 5.022825 4.075114 36 H 7.262122 8.305580 9.586773 9.991163 9.148857 37 H 8.395137 9.225685 10.590305 11.217606 10.553174 38 H 10.122135 10.730905 12.117007 12.926977 12.435341 39 H 8.168148 8.239414 9.537370 10.657242 10.609561 40 H 5.882141 6.142595 7.493859 8.492810 8.312346 41 H 2.149001 1.082404 2.147500 3.406306 3.871247 42 H 3.912251 3.407837 2.148919 1.083623 2.164118 43 H 3.412903 3.872475 3.379668 2.164286 1.084054 44 H 2.819695 4.084727 5.038231 5.098795 4.150122 45 H 3.456400 4.449466 5.679017 6.128382 5.450800 46 H 3.346911 3.676889 4.780773 5.506111 5.292123 47 H 4.009211 4.717094 5.643414 5.987759 5.448132 48 H 2.669117 3.165339 3.926411 4.277025 3.918973 31 32 33 34 35 31 C 0.000000 32 H 6.125570 0.000000 33 H 2.908946 4.160886 0.000000 34 H 4.430161 5.201042 5.110399 0.000000 35 H 2.808476 7.097133 4.570380 3.493821 0.000000 36 H 7.785572 9.075436 8.306453 5.272627 5.189034 37 H 9.174049 9.131979 9.361902 5.752488 6.833865 38 H 11.081586 10.008948 11.093088 7.130187 8.955510 39 H 9.450387 7.930500 9.706742 5.022708 8.072078 40 H 7.105689 6.796936 7.663374 2.721987 5.608467 41 H 3.369977 5.053799 4.497331 3.164271 4.497399 42 H 3.389161 7.400288 4.824205 6.926344 6.028705 43 H 2.136396 7.497123 3.809315 6.552664 4.552195 44 H 2.888788 5.164610 2.632807 3.606973 2.503701 45 H 4.132551 4.647183 3.773050 2.481593 3.153623 46 H 4.300412 7.414842 6.282787 2.586732 3.061199 47 H 4.462517 8.603501 6.735129 3.854524 2.516940 48 H 3.127948 7.739198 5.685786 3.689648 2.475891 36 37 38 39 40 36 H 0.000000 37 H 2.232992 0.000000 38 H 4.673925 2.455751 0.000000 39 H 6.326039 4.957627 4.303580 0.000000 40 H 4.797847 4.300036 4.957424 2.472406 0.000000 41 H 8.232677 8.913079 10.215900 7.411449 5.470151 42 H 11.053745 12.299934 14.001114 11.642307 9.518926 43 H 9.642089 11.183703 13.169583 11.563688 9.226315 44 H 5.730966 7.005390 8.976123 8.173326 5.931924 45 H 4.785127 5.613991 7.375715 6.499550 4.392144 46 H 5.849205 6.823396 8.389457 6.345228 4.033164 47 H 5.437224 6.892847 8.781267 7.515589 5.161895 48 H 6.731703 8.075558 9.877635 8.055798 5.685197 41 42 43 44 45 41 H 0.000000 42 H 4.290812 0.000000 43 H 4.954849 2.522383 0.000000 44 H 4.559948 6.102078 4.617812 0.000000 45 H 4.504265 7.185671 6.116156 1.774092 0.000000 46 H 3.492669 6.467347 6.136431 4.715885 4.366447 47 H 4.869141 6.905993 6.043694 4.846127 4.871314 48 H 3.496315 5.178031 4.637734 4.425122 4.762634 46 47 48 46 H 0.000000 47 H 1.773051 0.000000 48 H 1.771877 1.770408 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): 0.2379812 0.0704278 0.0647221 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 3121.7432995319 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.034841 0.006726 -0.002951 Rot= 1.000000 -0.000057 -0.000202 0.000968 Ang= -0.11 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 3.77D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2027 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3202 2680. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28939277 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000219756 0.000062753 0.000341085 2 9 -0.000010307 0.000014015 0.000057520 3 9 -0.000104288 0.000044472 0.000117308 4 8 -0.000374745 -0.000746259 0.000190132 5 7 -0.000312749 0.000290680 0.000014273 6 7 0.000072628 -0.000028783 -0.000393117 7 7 0.000012760 -0.000030346 -0.000040618 8 7 0.000333355 -0.000033839 -0.000080443 9 7 0.000390384 -0.000245893 0.000181898 10 6 0.000490210 -0.000155475 0.000378146 11 6 -0.000222023 0.000249831 -0.000381849 12 6 -0.000199527 0.000384221 0.000515753 13 6 0.000744259 -0.000038557 0.000128511 14 6 -0.000832326 -0.000445629 -0.000235282 15 6 0.000049084 0.000088141 -0.000125026 16 6 0.000564389 -0.000124195 0.000055238 17 6 -0.000123064 0.000017489 0.000150203 18 6 -0.000289538 0.000261258 -0.000244967 19 6 -0.000795560 0.000509924 -0.000352026 20 6 -0.000221650 0.000071507 -0.000004839 21 6 -0.000214361 0.000068554 0.000497992 22 6 -0.000368049 0.000051022 0.000468618 23 6 0.000317015 -0.000119244 -0.000149785 24 6 0.000303361 -0.000043330 -0.000373919 25 6 0.000521834 -0.000246739 -0.000153087 26 6 -0.000057655 0.000341610 0.000153806 27 6 -0.000131786 0.000092780 -0.000102355 28 6 0.000499752 -0.000239158 -0.000326583 29 6 -0.000476317 0.000191918 0.000286141 30 6 -0.000005303 0.000120362 -0.000205818 31 6 0.000313029 -0.000339476 -0.000245213 32 1 -0.000024348 -0.000002729 0.000011247 33 1 -0.000086328 -0.000213058 0.000274806 34 1 0.000150236 0.000460668 -0.000179149 35 1 0.000056198 -0.000202592 0.000035904 36 1 -0.000026852 -0.000065621 0.000018869 37 1 0.000134713 -0.000087615 -0.000021958 38 1 -0.000126620 0.000059461 -0.000032727 39 1 0.000029308 0.000018364 -0.000119074 40 1 0.000045135 -0.000009924 0.000007467 41 1 0.000038358 -0.000040802 -0.000025506 42 1 0.000025274 -0.000005190 -0.000048565 43 1 0.000066553 -0.000021017 0.000012281 44 1 0.000272991 -0.000238005 0.000137722 45 1 -0.000297495 0.000158125 -0.000131000 46 1 -0.000008891 -0.000027678 0.000022259 47 1 0.000120572 0.000171293 -0.000020600 48 1 -0.000021855 0.000022704 -0.000063674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832326 RMS 0.000256472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577883 RMS 0.000159722 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= -3.52D-05 DEPred=-3.82D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 7.1352D-01 4.6543D-01 Trust test= 9.22D-01 RLast= 1.55D-01 DXMaxT set to 4.65D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00388 0.00440 0.00765 0.00798 Eigenvalues --- 0.01074 0.01237 0.01359 0.01538 0.01678 Eigenvalues --- 0.01708 0.01755 0.01816 0.01927 0.02048 Eigenvalues --- 0.02057 0.02074 0.02125 0.02134 0.02155 Eigenvalues --- 0.02173 0.02174 0.02195 0.02207 0.02209 Eigenvalues --- 0.02216 0.02221 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02264 0.02341 0.02435 0.02492 Eigenvalues --- 0.02555 0.03053 0.04104 0.04437 0.05019 Eigenvalues --- 0.05179 0.05403 0.05570 0.05614 0.05640 Eigenvalues --- 0.05910 0.07135 0.07880 0.09591 0.12544 Eigenvalues --- 0.15662 0.15980 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16031 0.16086 0.16351 0.17907 Eigenvalues --- 0.18149 0.18990 0.20792 0.22014 0.22222 Eigenvalues --- 0.22393 0.22993 0.23329 0.23503 0.23708 Eigenvalues --- 0.23958 0.24493 0.24848 0.24949 0.24984 Eigenvalues --- 0.24997 0.25002 0.25202 0.25501 0.25926 Eigenvalues --- 0.26853 0.28863 0.29566 0.29819 0.30527 Eigenvalues --- 0.30863 0.32754 0.33784 0.34427 0.34464 Eigenvalues --- 0.34529 0.34587 0.34669 0.35149 0.35375 Eigenvalues --- 0.35392 0.35435 0.35463 0.35524 0.35604 Eigenvalues --- 0.35677 0.35926 0.36089 0.36399 0.36676 Eigenvalues --- 0.38553 0.38661 0.41445 0.42145 0.42273 Eigenvalues --- 0.43073 0.43210 0.44540 0.45164 0.46456 Eigenvalues --- 0.46678 0.46682 0.46923 0.47153 0.47369 Eigenvalues --- 0.47887 0.48175 0.49385 0.51133 0.51506 Eigenvalues --- 0.52008 0.53387 0.54484 0.56175 0.59518 Eigenvalues --- 0.62951 0.67085 1.23648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.17515504D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94448 0.63014 0.00502 0.19811 -0.57129 RFO-DIIS coefs: -0.08844 0.00924 -0.12725 Iteration 1 RMS(Cart)= 0.03170451 RMS(Int)= 0.00036411 Iteration 2 RMS(Cart)= 0.00054752 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29015 0.00046 -0.00188 0.00117 -0.00070 3.28945 R2 3.23613 -0.00016 0.00111 -0.00082 0.00029 3.23642 R3 2.56871 0.00004 0.00101 -0.00045 0.00056 2.56927 R4 2.54829 -0.00016 -0.00100 0.00048 -0.00051 2.54778 R5 2.66561 -0.00002 -0.00059 0.00028 -0.00031 2.66530 R6 1.84260 -0.00040 0.00002 -0.00016 -0.00014 1.84247 R7 2.56799 0.00012 -0.00088 0.00065 -0.00022 2.56777 R8 2.54905 -0.00007 0.00083 -0.00060 0.00024 2.54929 R9 2.73421 0.00004 -0.00205 0.00120 -0.00085 2.73336 R10 2.50669 -0.00006 0.00032 -0.00008 0.00024 2.50693 R11 2.56809 0.00031 -0.00061 0.00052 -0.00010 2.56799 R12 2.50102 0.00028 -0.00167 0.00132 -0.00035 2.50067 R13 2.47066 -0.00010 -0.00008 0.00021 0.00014 2.47079 R14 2.60595 0.00001 -0.00069 0.00050 -0.00020 2.60575 R15 2.20927 0.00047 -0.00060 0.00047 -0.00013 2.20914 R16 2.04383 -0.00002 -0.00007 0.00011 0.00004 2.04387 R17 2.04502 -0.00016 0.00050 -0.00050 0.00001 2.04503 R18 2.92692 0.00056 -0.00225 0.00217 -0.00008 2.92684 R19 2.06465 -0.00037 0.00107 -0.00102 0.00005 2.06470 R20 2.06483 -0.00018 0.00113 -0.00086 0.00027 2.06510 R21 2.95083 0.00045 -0.00246 0.00290 0.00044 2.95127 R22 2.87145 0.00037 -0.00031 0.00054 0.00023 2.87168 R23 2.88888 -0.00010 0.00014 -0.00027 -0.00013 2.88875 R24 2.83438 0.00012 -0.00183 0.00174 -0.00010 2.83428 R25 2.06812 -0.00017 0.00102 -0.00085 0.00017 2.06829 R26 2.06485 0.00001 -0.00008 0.00006 -0.00002 2.06483 R27 2.06443 -0.00020 0.00057 -0.00061 -0.00004 2.06439 R28 2.06536 0.00007 -0.00025 0.00027 0.00002 2.06538 R29 2.59906 0.00002 0.00036 -0.00026 0.00010 2.59915 R30 2.04173 0.00004 -0.00008 0.00013 0.00005 2.04177 R31 2.76559 -0.00004 0.00015 -0.00021 -0.00006 2.76553 R32 2.69142 -0.00049 0.00154 -0.00140 0.00014 2.69156 R33 2.65311 0.00037 -0.00107 0.00098 -0.00009 2.65302 R34 2.65137 0.00058 -0.00154 0.00152 -0.00002 2.65135 R35 2.61459 -0.00024 0.00045 -0.00058 -0.00013 2.61445 R36 2.05154 -0.00015 0.00059 -0.00051 0.00008 2.05162 R37 2.65335 0.00050 -0.00128 0.00129 0.00001 2.65336 R38 2.04982 -0.00001 0.00015 -0.00006 0.00009 2.04991 R39 2.65121 0.00033 -0.00088 0.00082 -0.00006 2.65116 R40 2.61737 -0.00027 0.00056 -0.00067 -0.00011 2.61726 R41 2.04992 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 -0.00046 0.00039 -0.00008 2.63739 R44 2.63814 -0.00016 0.00002 -0.00025 -0.00023 2.63792 R45 2.61985 0.00015 -0.00007 0.00023 0.00016 2.62001 R46 2.04545 0.00004 -0.00028 0.00019 -0.00009 2.04536 R47 2.61953 0.00025 -0.00041 0.00045 0.00004 2.61957 R48 2.62893 -0.00026 0.00048 -0.00049 -0.00001 2.62892 R49 2.04775 0.00005 -0.00010 0.00010 -0.00000 2.04775 R50 2.61794 0.00004 -0.00031 0.00013 -0.00018 2.61776 R51 2.04857 -0.00007 0.00028 -0.00023 0.00005 2.04861 A1 1.55990 0.00002 -0.00086 0.00102 0.00016 1.56007 A2 1.85725 -0.00010 0.00366 -0.00300 0.00065 1.85791 A3 1.91471 0.00002 0.00078 -0.00088 -0.00011 1.91460 A4 2.11810 -0.00004 0.00318 -0.00010 0.00306 2.12116 A5 2.24780 0.00001 -0.00359 0.00079 -0.00283 2.24497 A6 1.77553 0.00023 -0.00199 0.00226 0.00028 1.77580 A7 1.77887 0.00015 -0.00110 0.00152 0.00042 1.77929 A8 1.95460 -0.00025 0.00035 -0.00046 -0.00010 1.95450 A9 2.02284 -0.00028 0.00203 -0.00250 -0.00047 2.02237 A10 2.11352 0.00013 -0.00113 0.00121 0.00009 2.11360 A11 2.14679 0.00015 -0.00090 0.00127 0.00038 2.14717 A12 1.93281 -0.00012 0.00029 -0.00041 -0.00012 1.93269 A13 2.14069 -0.00025 0.00055 -0.00116 -0.00062 2.14007 A14 2.20955 0.00037 -0.00078 0.00153 0.00074 2.21029 A15 1.96520 -0.00037 0.00239 -0.00078 0.00161 1.96680 A16 1.88731 0.00005 -0.00357 0.00053 -0.00303 1.88428 A17 1.87169 0.00026 0.00211 0.00090 0.00302 1.87471 A18 1.93430 0.00020 -0.00057 0.00065 0.00008 1.93438 A19 1.90845 0.00004 -0.00235 0.00050 -0.00187 1.90658 A20 1.89465 -0.00017 0.00210 -0.00186 0.00025 1.89490 A21 1.91106 0.00009 -0.00175 0.00158 -0.00019 1.91087 A22 1.93040 -0.00022 -0.00087 0.00074 -0.00014 1.93026 A23 1.86557 0.00006 0.00136 -0.00137 -0.00001 1.86556 A24 1.90582 0.00006 -0.00201 0.00110 -0.00091 1.90491 A25 1.92176 -0.00003 0.00329 -0.00104 0.00225 1.92401 A26 1.92899 0.00003 0.00008 -0.00104 -0.00095 1.92804 A27 1.94035 -0.00015 0.00089 -0.00095 -0.00007 1.94027 A28 1.93022 -0.00042 -0.00400 0.00290 -0.00111 1.92911 A29 1.87926 0.00025 0.00005 -0.00032 -0.00027 1.87899 A30 1.91906 0.00049 -0.00234 0.00237 0.00002 1.91908 A31 1.90487 -0.00015 0.00277 -0.00224 0.00053 1.90541 A32 1.88877 -0.00002 0.00288 -0.00194 0.00094 1.88972 A33 1.92457 0.00003 -0.00080 0.00039 -0.00042 1.92416 A34 1.93304 -0.00010 0.00097 -0.00093 0.00003 1.93307 A35 1.93249 0.00001 0.00018 0.00012 0.00030 1.93279 A36 1.89315 0.00003 -0.00026 0.00020 -0.00005 1.89310 A37 1.89069 0.00001 -0.00083 0.00062 -0.00022 1.89048 A38 1.88868 0.00002 0.00073 -0.00037 0.00035 1.88903 A39 1.98756 0.00003 0.00098 -0.00086 0.00011 1.98767 A40 2.14208 -0.00002 0.00350 -0.00125 0.00223 2.14431 A41 2.15349 -0.00001 -0.00439 0.00211 -0.00231 2.15119 A42 1.93270 -0.00017 0.00073 -0.00107 -0.00035 1.93235 A43 2.10090 0.00010 -0.00053 0.00051 -0.00002 2.10088 A44 2.24947 0.00007 -0.00018 0.00055 0.00037 2.24985 A45 1.98998 0.00037 -0.00119 0.00137 0.00018 1.99015 A46 2.08945 -0.00027 0.00009 -0.00048 -0.00039 2.08906 A47 2.20372 -0.00010 0.00111 -0.00089 0.00021 2.20393 A48 2.11594 -0.00008 0.00096 -0.00081 0.00015 2.11609 A49 2.09743 -0.00015 0.00005 -0.00030 -0.00024 2.09719 A50 2.06981 0.00024 -0.00101 0.00111 0.00010 2.06991 A51 2.11169 -0.00012 0.00057 -0.00063 -0.00006 2.11162 A52 2.09683 0.00011 -0.00069 0.00079 0.00010 2.09693 A53 2.07461 0.00002 0.00011 -0.00015 -0.00004 2.07457 A54 2.09305 -0.00021 0.00112 -0.00101 0.00010 2.09315 A55 2.10042 -0.00004 0.00081 -0.00076 0.00005 2.10047 A56 2.08971 0.00025 -0.00193 0.00178 -0.00015 2.08956 A57 2.09737 -0.00028 0.00097 -0.00090 0.00008 2.09744 A58 2.09837 -0.00015 0.00134 -0.00126 0.00009 2.09846 A59 2.08744 0.00043 -0.00232 0.00215 -0.00016 2.08728 A60 2.09360 -0.00027 0.00171 -0.00154 0.00017 2.09377 A61 2.08967 0.00025 -0.00192 0.00173 -0.00018 2.08949 A62 2.09991 0.00003 0.00020 -0.00019 0.00001 2.09992 A63 2.11077 -0.00006 -0.00007 -0.00008 -0.00014 2.11063 A64 2.08065 0.00007 -0.00097 0.00092 -0.00006 2.08059 A65 2.09174 -0.00002 0.00104 -0.00084 0.00020 2.09195 A66 2.10415 0.00020 -0.00060 0.00067 0.00008 2.10423 A67 2.13612 0.00002 -0.00001 0.00005 0.00004 2.13616 A68 2.04253 -0.00022 0.00061 -0.00066 -0.00006 2.04247 A69 2.09222 0.00011 -0.00038 0.00038 -0.00001 2.09221 A70 2.08980 -0.00002 -0.00021 0.00004 -0.00018 2.08962 A71 2.10116 -0.00010 0.00061 -0.00041 0.00019 2.10135 A72 2.06888 0.00004 0.00031 -0.00012 0.00020 2.06907 A73 2.07446 0.00012 -0.00057 0.00048 -0.00010 2.07436 A74 2.13985 -0.00017 0.00026 -0.00036 -0.00010 2.13975 A75 2.06112 0.00008 -0.00014 0.00022 0.00007 2.06119 A76 2.10209 -0.00007 -0.00023 0.00001 -0.00022 2.10187 A77 2.11998 -0.00001 0.00037 -0.00022 0.00014 2.12013 A78 2.08138 -0.00006 0.00011 -0.00026 -0.00016 2.08122 A79 2.11966 0.00001 0.00038 -0.00018 0.00020 2.11986 A80 2.08214 0.00005 -0.00049 0.00044 -0.00005 2.08210 A81 2.07977 -0.00017 0.00031 -0.00062 -0.00031 2.07946 A82 2.05399 -0.00008 0.00015 -0.00012 0.00003 2.05402 A83 2.14926 0.00026 -0.00045 0.00070 0.00025 2.14951 A84 3.13805 0.00031 0.00468 -0.00494 -0.00026 3.13779 A85 3.14134 0.00004 -0.00221 0.00218 -0.00003 3.14131 D1 0.00079 -0.00003 -0.00204 0.00102 -0.00102 -0.00023 D2 3.13277 0.00007 0.00298 0.00042 0.00344 3.13622 D3 0.00379 0.00004 0.00136 -0.00026 0.00110 0.00488 D4 -3.12304 0.00003 0.00032 0.00043 0.00075 -3.12229 D5 1.27284 -0.00021 0.01244 -0.00576 0.00668 1.27952 D6 -0.82818 -0.00021 0.01663 -0.00861 0.00802 -0.82016 D7 -2.92902 -0.00016 0.01619 -0.00693 0.00926 -2.91976 D8 0.00540 0.00004 -0.00036 -0.00002 -0.00039 0.00502 D9 3.07645 -0.00005 0.00370 -0.00266 0.00112 3.07757 D10 -0.00722 -0.00003 0.00106 -0.00061 0.00046 -0.00676 D11 -3.13247 0.00001 -0.00129 0.00176 0.00046 -3.13201 D12 -3.07151 0.00007 -0.00389 0.00234 -0.00151 -3.07302 D13 0.08642 0.00011 -0.00624 0.00470 -0.00150 0.08492 D14 -1.48875 0.00021 0.02253 0.00401 0.02652 -1.46223 D15 2.65134 0.00017 0.02418 0.00332 0.02750 2.67884 D16 0.61127 0.00020 0.02241 0.00476 0.02718 0.63845 D17 1.56761 0.00010 0.02780 0.00073 0.02852 1.59613 D18 -0.57549 0.00006 0.02945 0.00005 0.02950 -0.54599 D19 -2.61556 0.00009 0.02769 0.00148 0.02919 -2.58637 D20 -0.00210 -0.00004 -0.00046 0.00066 0.00021 -0.00189 D21 3.13062 -0.00002 0.00076 -0.00067 0.00009 3.13071 D22 -0.00200 0.00002 0.00108 -0.00102 0.00004 -0.00195 D23 -3.13454 0.00000 -0.00017 0.00034 0.00017 -3.13436 D24 0.00542 0.00001 -0.00124 0.00094 -0.00030 0.00512 D25 3.12988 -0.00005 0.00124 -0.00157 -0.00032 3.12956 D26 -0.00516 0.00001 0.00211 -0.00147 0.00064 -0.00452 D27 -3.13707 -0.00009 -0.00307 -0.00085 -0.00387 -3.14095 D28 0.00824 0.00003 -0.00105 0.00128 0.00024 0.00847 D29 3.14039 0.00004 -0.00019 0.00065 0.00046 3.14085 D30 1.08434 0.00020 0.02940 -0.00005 0.02934 1.11368 D31 -3.08291 0.00002 0.02594 0.00253 0.02848 -3.05443 D32 -0.96200 0.00008 0.02685 0.00129 0.02814 -0.93386 D33 -3.08233 0.00014 0.02606 0.00056 0.02661 -3.05572 D34 -0.96639 -0.00003 0.02260 0.00314 0.02575 -0.94064 D35 1.15452 0.00003 0.02351 0.00190 0.02541 1.17993 D36 -0.99438 0.00008 0.02680 -0.00102 0.02578 -0.96860 D37 1.12156 -0.00010 0.02335 0.00156 0.02492 1.14648 D38 -3.04072 -0.00004 0.02426 0.00032 0.02458 -3.01613 D39 -1.01556 -0.00010 0.00739 -0.00087 0.00651 -1.00905 D40 1.12152 0.00013 0.00220 0.00352 0.00571 1.12724 D41 -3.10129 0.00001 0.00346 0.00262 0.00607 -3.09522 D42 -3.11971 -0.00012 0.01142 -0.00400 0.00742 -3.11229 D43 -0.98262 0.00011 0.00623 0.00040 0.00662 -0.97600 D44 1.07775 -0.00000 0.00748 -0.00051 0.00698 1.08473 D45 1.04695 -0.00014 0.00858 -0.00276 0.00582 1.05277 D46 -3.09915 0.00009 0.00338 0.00164 0.00502 -3.09413 D47 -1.03878 -0.00002 0.00464 0.00074 0.00538 -1.03340 D48 -0.00205 -0.00009 0.00821 -0.00020 0.00801 0.00596 D49 -3.11307 -0.00013 0.00823 -0.00251 0.00571 -3.10736 D50 2.07235 0.00004 0.00869 0.00032 0.00901 2.08136 D51 -1.03867 -0.00000 0.00871 -0.00200 0.00671 -1.03195 D52 -2.10378 0.00012 0.00839 0.00034 0.00873 -2.09506 D53 1.06838 0.00007 0.00840 -0.00198 0.00643 1.07481 D54 1.01377 -0.00011 -0.00732 0.00565 -0.00167 1.01210 D55 3.10945 -0.00012 -0.00753 0.00555 -0.00198 3.10746 D56 -1.07848 -0.00016 -0.00587 0.00455 -0.00133 -1.07981 D57 -1.12975 0.00018 -0.00119 0.00096 -0.00023 -1.12997 D58 0.96593 0.00018 -0.00140 0.00087 -0.00054 0.96539 D59 3.06118 0.00014 0.00025 -0.00014 0.00012 3.06130 D60 3.08416 0.00001 -0.00498 0.00327 -0.00171 3.08245 D61 -1.10335 0.00001 -0.00519 0.00317 -0.00202 -1.10537 D62 0.99190 -0.00003 -0.00354 0.00217 -0.00136 0.99054 D63 2.27231 0.00004 -0.01924 0.00080 -0.01845 2.25386 D64 -0.87981 0.00015 -0.01366 0.00012 -0.01355 -0.89336 D65 -1.86140 -0.00010 -0.02248 0.00320 -0.01928 -1.88068 D66 1.26966 0.00001 -0.01690 0.00252 -0.01438 1.25529 D67 0.21776 -0.00001 -0.01876 0.00069 -0.01806 0.19970 D68 -2.93436 0.00010 -0.01318 0.00002 -0.01316 -2.94751 D69 -0.00753 -0.00005 -0.00049 -0.00050 -0.00100 -0.00853 D70 -3.13895 -0.00006 -0.00142 0.00018 -0.00124 -3.14019 D71 3.11769 -0.00003 0.00065 -0.00127 -0.00062 3.11707 D72 -0.01373 -0.00004 -0.00027 -0.00059 -0.00086 -0.01459 D73 3.01117 -0.00002 0.00239 -0.00107 0.00132 3.01249 D74 -0.13272 0.00000 0.00256 -0.00072 0.00184 -0.13088 D75 -0.14112 -0.00001 0.00335 -0.00178 0.00158 -0.13955 D76 2.99818 0.00002 0.00352 -0.00142 0.00210 3.00027 D77 3.13492 0.00003 -0.00025 0.00055 0.00030 3.13522 D78 -0.01789 0.00003 -0.00126 0.00129 0.00003 -0.01786 D79 -0.00442 -0.00000 -0.00041 0.00021 -0.00021 -0.00462 D80 3.12596 0.00001 -0.00142 0.00094 -0.00048 3.12548 D81 -3.13586 -0.00004 0.00043 -0.00086 -0.00043 -3.13628 D82 -0.00142 -0.00002 0.00066 -0.00070 -0.00004 -0.00146 D83 0.00350 -0.00001 0.00059 -0.00052 0.00008 0.00358 D84 3.13794 0.00001 0.00083 -0.00036 0.00047 3.13841 D85 0.00224 0.00001 -0.00019 0.00033 0.00014 0.00237 D86 3.13910 0.00000 -0.00014 0.00027 0.00012 3.13922 D87 -3.12828 0.00000 0.00081 -0.00040 0.00041 -3.12788 D88 0.00858 -0.00000 0.00086 -0.00046 0.00039 0.00897 D89 3.14095 -0.00001 0.00058 -0.00041 0.00017 3.14112 D90 0.00092 -0.00001 0.00062 -0.00056 0.00006 0.00098 D91 0.00406 -0.00001 0.00053 -0.00035 0.00019 0.00425 D92 -3.13597 -0.00000 0.00057 -0.00049 0.00008 -3.13589 D93 3.14134 0.00000 -0.00041 0.00011 -0.00030 3.14104 D94 0.00197 0.00000 -0.00069 0.00028 -0.00041 0.00157 D95 -0.00182 0.00000 -0.00044 0.00025 -0.00019 -0.00201 D96 -3.14118 -0.00000 -0.00072 0.00043 -0.00029 -3.14148 D97 -0.00043 0.00001 -0.00017 0.00029 0.00012 -0.00031 D98 -3.13482 -0.00001 -0.00040 0.00013 -0.00027 -3.13509 D99 3.13892 0.00001 0.00011 0.00012 0.00022 3.13914 D100 0.00453 -0.00001 -0.00012 -0.00005 -0.00017 0.00436 D101 -3.11651 -0.00002 -0.00274 -0.00052 -0.00326 -3.11977 D102 0.02227 -0.00001 -0.00277 0.00014 -0.00263 0.01964 D103 -0.00390 0.00002 -0.00276 0.00169 -0.00108 -0.00498 D104 3.13488 0.00003 -0.00280 0.00234 -0.00045 3.13443 D105 -0.00473 0.00005 0.00261 0.00265 0.00526 0.00053 D106 3.11709 0.00001 0.00358 -0.00037 0.00320 3.12029 D107 -3.11677 -0.00000 0.00264 0.00039 0.00304 -3.11373 D108 0.00505 -0.00004 0.00361 -0.00263 0.00098 0.00603 D109 -3.14147 -0.00001 0.00131 -0.00088 0.00043 -3.14105 D110 0.00047 0.00001 0.00022 0.00015 0.00036 0.00083 D111 0.00295 -0.00002 0.00134 -0.00154 -0.00020 0.00275 D112 -3.13830 -0.00000 0.00025 -0.00051 -0.00026 -3.13856 D113 -3.13915 0.00000 0.00058 -0.00012 0.00045 -3.13870 D114 0.00012 0.00001 -0.00048 0.00044 -0.00003 0.00009 D115 0.00210 -0.00002 0.00167 -0.00116 0.00051 0.00261 D116 3.14136 -0.00001 0.00062 -0.00059 0.00003 3.14139 D117 -0.00105 -0.00000 -0.00089 0.00027 -0.00063 -0.00168 D118 3.13647 -0.00000 -0.00096 0.00000 -0.00095 3.13552 D119 -3.14030 -0.00001 0.00017 -0.00031 -0.00014 -3.14043 D120 -0.00277 -0.00001 0.00011 -0.00057 -0.00046 -0.00323 D121 3.11950 -0.00001 -0.00084 -0.00132 -0.00216 3.11735 D122 -0.00259 0.00003 -0.00179 0.00167 -0.00012 -0.00271 D123 -0.01811 -0.00001 -0.00078 -0.00106 -0.00184 -0.01995 D124 -3.14021 0.00003 -0.00174 0.00193 0.00019 -3.14001 Item Value Threshold Converged? Maximum Force 0.000578 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.193267 0.000006 NO RMS Displacement 0.031791 0.000004 NO Predicted change in Energy=-2.290307D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886026 8.146794 6.753416 2 9 0 -1.894262 10.877388 2.919243 3 9 0 2.394202 9.373082 -0.049145 4 8 0 1.164986 8.388428 4.476455 5 7 0 1.092476 11.281650 4.975010 6 7 0 2.301239 11.060222 5.554854 7 7 0 2.379066 12.888149 4.201126 8 7 0 -0.468077 7.320734 6.521490 9 7 0 3.583512 3.950843 12.045847 10 6 0 3.026330 12.052351 5.055037 11 6 0 1.163755 12.365240 4.174623 12 6 0 -0.018982 10.377649 5.174039 13 6 0 0.017654 9.164774 4.211532 14 6 0 -1.277971 8.315309 4.408532 15 6 0 -1.270624 7.080267 3.507743 16 6 0 -1.422782 7.901812 5.842954 17 6 0 -2.140604 7.418208 8.112325 18 6 0 -0.851274 7.041661 7.816348 19 6 0 2.829822 4.478212 11.324419 20 6 0 0.090627 6.388678 8.726368 21 6 0 -0.206241 6.227582 10.089047 22 6 0 0.684919 5.602762 10.943173 23 6 0 1.908264 5.121772 10.449648 24 6 0 2.217585 5.280638 9.090495 25 6 0 1.317085 5.906699 8.244705 26 6 0 0.128320 9.639158 2.772093 27 6 0 1.224737 9.277434 1.987967 28 6 0 1.324145 9.739577 0.684594 29 6 0 0.368225 10.561978 0.108860 30 6 0 -0.727632 10.933306 0.881231 31 6 0 -0.825231 10.471681 2.183658 32 1 0 4.065204 12.177881 5.328486 33 1 0 0.313826 12.734535 3.615730 34 1 0 0.995383 7.922688 5.316056 35 1 0 -2.132262 8.946923 4.145542 36 1 0 -2.687992 7.296633 9.035892 37 1 0 -1.141484 6.604382 10.491564 38 1 0 0.445878 5.485795 11.994789 39 1 0 3.162130 4.909699 8.706982 40 1 0 1.555335 6.023220 7.193052 41 1 0 1.993836 8.638734 2.402752 42 1 0 0.481435 10.902917 -0.913479 43 1 0 -1.504464 11.578962 0.487673 44 1 0 -0.943010 10.946685 5.047060 45 1 0 0.030737 10.020366 6.205593 46 1 0 -0.390575 6.466577 3.714650 47 1 0 -2.163129 6.473161 3.675834 48 1 0 -1.247447 7.369812 2.454097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810470 0.000000 3 F 8.698243 5.428185 0.000000 4 O 4.653347 4.240145 4.791824 0.000000 5 N 5.368289 3.648316 5.529852 2.936758 0.000000 6 N 6.068965 4.958034 5.853195 3.097175 1.358807 7 N 7.530992 4.893641 5.515499 4.668756 2.198875 8 N 2.565666 5.259275 7.455067 2.826487 4.529434 9 N 9.352581 12.699525 13.308042 9.101491 10.485358 10 C 7.286551 5.491301 5.799203 4.150144 2.083309 11 C 6.391103 3.625073 5.320454 3.988250 1.349025 12 C 3.961198 2.974983 5.840742 2.417726 1.446433 13 C 3.991092 2.873757 4.883108 1.410414 2.493853 14 C 2.848284 3.026887 5.871509 2.444994 3.839152 15 C 3.779073 3.892735 5.598161 2.929485 5.038723 16 C 1.740702 4.198147 7.172924 2.966590 4.301529 17 C 1.712637 6.244575 9.539161 5.008772 5.934790 18 C 2.547815 6.307318 8.822394 4.127223 5.461582 19 C 8.186787 11.572096 12.389814 8.059533 9.466791 20 C 3.980450 7.603355 9.551061 4.818195 6.246404 21 C 4.689463 8.710695 10.928835 6.168526 7.306411 22 C 6.064472 9.942702 11.745979 7.057538 8.248323 23 C 6.767431 10.212411 11.337303 6.848543 8.281381 24 C 6.302669 9.290600 10.015603 5.661774 7.363099 25 C 4.990803 7.961221 9.053394 4.514623 6.295351 26 C 5.211945 2.376069 3.628278 2.354538 2.912082 27 C 6.394233 3.627021 2.350878 2.643194 3.599555 28 C 7.555997 4.080001 1.348227 4.028541 4.565011 29 C 7.782890 3.621682 2.354362 4.943180 4.972110 30 C 6.848786 2.348966 3.611890 4.794167 4.493680 31 C 5.525818 1.359600 4.069039 3.682095 3.482139 32 H 8.160864 6.558275 6.291110 4.847389 3.124946 33 H 6.413384 2.968121 5.390606 4.511536 2.136542 34 H 4.145065 4.777553 5.731119 0.974992 3.377627 35 H 2.830083 2.299380 6.185944 3.360545 4.066682 36 H 2.443704 7.131985 10.615001 6.068436 6.831036 37 H 4.404113 8.727273 11.457457 6.684621 7.569661 38 H 6.756811 10.812542 12.804816 8.091213 9.126189 39 H 7.132699 9.730279 9.858056 5.829880 7.668953 40 H 4.942523 7.329945 8.023384 3.623048 5.725821 41 H 6.556168 4.516153 2.590629 2.247196 3.796573 42 H 8.815741 4.509362 2.597334 5.986759 5.932210 43 H 7.276540 2.560602 4.511505 5.763320 5.193139 44 H 3.811345 2.331800 6.291623 3.363616 2.064121 45 H 3.509685 3.903870 6.717640 2.634323 2.057295 46 H 4.276038 4.727473 5.510800 2.587205 5.193542 47 H 3.577029 4.476822 6.561576 3.922447 5.950495 48 H 4.666131 3.596917 4.851899 3.308677 5.208907 6 7 8 9 10 6 N 0.000000 7 N 2.275951 0.000000 8 N 4.752606 6.669814 0.000000 9 N 9.711874 11.952647 7.634793 0.000000 10 C 1.326610 1.358923 6.062142 10.715238 0.000000 11 C 2.214041 1.323298 5.798077 11.773422 2.083798 12 C 2.448336 3.605524 3.370762 10.074897 3.477458 13 C 3.257606 4.409070 2.995383 10.063643 4.254614 14 C 4.653959 5.858993 2.471780 10.050431 5.736764 15 C 5.726160 6.894383 3.128030 10.308014 6.751263 16 C 4.891511 6.481759 1.307487 8.896573 6.135339 17 C 6.287678 8.102170 2.310326 7.762778 7.584161 18 C 5.585833 7.595153 1.378905 6.863611 6.911416 19 C 8.768702 11.030481 6.482607 1.169028 9.834193 20 C 6.063714 8.243657 2.458123 5.400206 7.360313 21 C 7.085250 9.258217 3.740455 4.834753 8.349773 22 C 7.837751 10.069866 4.881815 3.513768 9.041546 23 C 7.705753 9.979093 5.090468 2.593334 8.853521 24 C 6.775791 9.044679 4.239641 3.516848 7.924335 25 C 5.895986 8.137504 2.855831 4.838465 7.131938 26 C 3.805884 4.202849 4.448455 11.414806 4.408378 27 C 4.130359 4.389512 5.219877 11.623138 4.511410 28 C 5.139868 4.836565 6.567512 12.949604 5.229449 29 C 5.800313 5.118710 7.233732 14.019159 5.809595 30 C 5.570719 4.949210 6.703026 13.856024 5.724085 31 C 4.635316 4.491883 5.373342 12.618285 5.057456 32 H 2.100471 2.149065 6.750242 10.631986 1.081569 33 H 3.242427 2.152093 6.193872 12.605989 3.145577 34 H 3.406817 5.273846 1.989254 8.231892 4.609446 35 H 5.109611 5.990696 3.325527 10.956537 6.089494 36 H 7.153646 8.961869 3.354224 7.719190 8.433121 37 H 7.488521 9.562929 4.090003 5.637611 8.752535 38 H 8.717188 10.921229 5.844597 3.493341 9.896391 39 H 6.964623 9.196281 4.875230 3.499284 8.023255 40 H 5.348967 7.533750 2.495743 5.653130 6.563943 41 H 3.986708 4.630343 4.976157 10.839404 4.444485 42 H 6.721292 5.805286 8.307368 15.029915 6.589452 43 H 6.358364 5.530418 7.457449 14.753546 6.450815 44 H 3.285711 3.939680 3.942971 10.881830 4.120464 45 H 2.580686 4.213872 2.763442 9.141657 3.798200 46 H 5.633275 7.010290 2.934952 9.567190 6.683768 47 H 6.671013 7.877788 3.418968 10.461505 7.743388 48 H 5.985564 6.830501 4.141679 11.270722 6.852462 11 12 13 14 15 11 C 0.000000 12 C 2.519567 0.000000 13 C 3.399690 1.548815 0.000000 14 C 4.734837 2.534620 1.561743 0.000000 15 C 5.856780 3.900753 2.549539 1.528661 0.000000 16 C 5.421780 2.923674 2.516240 1.499839 2.480181 17 C 7.134242 4.679006 4.787980 3.907302 4.698217 18 C 6.757440 4.336280 4.272861 3.662985 4.329136 19 C 10.774998 8.985889 8.970246 8.912170 9.202433 20 C 7.588760 5.342559 5.300545 4.922263 5.437402 21 C 8.632969 6.435482 6.574375 6.146175 6.721127 22 C 9.579857 7.521830 7.645140 7.342506 7.828971 23 C 9.612391 7.692241 7.670357 7.539620 7.882327 24 C 8.687228 6.805907 6.612903 6.583989 6.824469 25 C 7.635563 5.586005 5.345097 5.220339 5.523795 26 C 3.235852 2.517223 1.519629 2.531435 3.007682 27 C 3.784142 3.592821 2.532584 3.612251 3.655692 28 C 4.370370 4.729296 3.804814 4.761014 4.666361 29 C 4.518302 5.083300 4.348217 5.122954 5.134252 30 C 4.058843 4.386244 3.843704 4.427034 4.694605 31 C 3.391987 3.098590 2.555530 3.131290 3.667869 32 H 3.128084 4.466012 5.168081 6.656973 7.600778 33 H 1.082183 2.844996 3.631238 4.763602 5.873064 34 H 4.589933 2.660063 1.928394 2.479090 3.019016 35 H 4.748628 2.751497 2.161933 1.094492 2.152583 36 H 8.009911 5.615174 5.838229 4.943514 5.711058 37 H 8.854680 6.616163 6.880262 6.320536 7.001207 38 H 10.440168 8.406483 8.619591 8.278230 8.804468 39 H 8.951026 7.245663 6.942799 7.056157 7.168874 40 H 7.034590 5.051329 4.596007 4.586376 4.762865 41 H 4.208968 3.841262 2.730146 3.851295 3.782396 42 H 5.337859 6.130596 5.431572 6.173736 6.101604 43 H 4.618575 5.060815 4.691724 5.106453 5.423446 44 H 2.685499 1.092591 2.190020 2.728379 4.174448 45 H 3.302576 1.092806 2.169905 2.801671 4.197155 46 H 6.117332 4.190988 2.773772 2.164891 1.092663 47 H 6.784803 4.699682 3.505362 2.171143 1.092427 48 H 5.807616 4.237250 2.812640 2.171338 1.092951 16 17 18 19 20 16 C 0.000000 17 C 2.428824 0.000000 18 C 2.227277 1.375413 0.000000 19 C 7.736416 6.608045 5.694585 0.000000 20 C 3.590830 2.532859 1.463455 4.231186 0.000000 21 C 4.723593 3.011110 2.498791 3.715389 1.403915 22 C 5.978317 4.392395 3.769265 2.451646 2.425917 23 C 6.328201 5.208650 4.270281 1.424311 2.806876 24 C 5.537991 4.951750 3.760658 2.451355 2.425755 25 C 4.154004 3.775950 2.484635 3.716663 1.403033 26 C 3.854150 6.212786 5.757700 10.347742 6.783836 27 C 4.874691 7.231182 6.578641 10.619706 7.418703 28 C 6.126309 8.518475 7.929257 11.964735 8.798876 29 C 6.569933 8.957285 8.560676 12.994630 9.578879 30 C 5.855927 8.163401 7.953366 12.782170 9.103261 31 C 4.511291 6.797279 6.594916 11.525389 7.766387 32 H 6.976205 8.301585 7.532727 9.836782 7.801137 33 H 5.597459 7.382880 7.170179 11.572423 8.150971 34 H 2.474990 4.231788 3.230760 7.164496 3.847336 35 H 2.115851 4.251165 4.329638 9.804485 5.698229 36 H 3.487385 1.080458 2.219421 6.605083 2.939543 37 H 4.834462 2.705796 2.726209 4.580996 2.163457 38 H 6.868340 5.049518 4.643564 2.673538 3.409395 39 H 6.178739 5.896204 4.630972 2.673497 3.409088 40 H 3.771080 4.055985 2.686538 4.591249 2.151740 41 H 4.904214 7.154195 6.320785 9.879522 6.976609 42 H 7.634269 10.024142 9.638220 14.019911 10.651654 43 H 6.496703 8.709298 8.644261 13.661690 9.867090 44 H 3.183532 4.824959 4.788171 9.771419 5.948204 45 H 2.594705 3.888647 3.499308 8.046908 4.421204 46 H 2.766772 4.827810 4.167360 8.499008 5.035369 47 H 2.699179 4.536086 4.380412 9.349344 5.531225 48 H 3.434838 5.728491 5.386870 10.181752 6.488023 21 22 23 24 25 21 C 0.000000 22 C 1.383509 0.000000 23 C 2.413293 1.404098 0.000000 24 C 2.787246 2.425952 1.402931 0.000000 25 C 2.413521 2.788143 2.413996 1.384995 0.000000 26 C 8.080136 9.130654 9.084043 7.955119 6.730074 27 C 8.773642 9.694861 9.451814 8.210117 7.107541 28 C 10.154798 11.079724 10.817652 9.557172 8.476218 29 C 10.895923 11.919583 11.785561 10.582175 9.421461 30 C 10.353722 11.474000 11.501151 10.393217 9.147043 31 C 8.993926 10.134892 10.218616 9.160243 7.884470 32 H 8.735802 9.283492 8.981502 8.070834 7.442057 33 H 9.193190 10.231877 10.353687 9.442347 8.309830 34 H 5.205644 6.094497 5.918805 4.766612 3.569970 35 H 6.813929 8.082556 8.408293 7.537597 6.159878 36 H 2.900188 4.228883 5.277717 5.303951 4.312602 37 H 1.085670 2.131419 3.391292 3.872808 3.402896 38 H 2.146476 1.084766 2.158366 3.408219 3.872891 39 H 3.872060 3.408440 2.157323 1.084825 2.147534 40 H 3.395836 3.872702 3.397439 2.142497 1.084581 41 H 8.350636 9.158012 8.782306 7.486840 6.484630 42 H 11.974441 12.988966 12.828801 11.606193 10.465794 43 H 11.068381 12.240337 12.352449 11.292966 10.015351 44 H 6.945098 8.122303 8.440814 7.644789 6.382352 45 H 5.433469 6.510595 6.747840 5.964057 4.768115 46 H 6.381539 7.358968 7.242470 6.091687 4.873496 47 H 6.709622 7.853865 8.017921 7.066209 5.771252 48 H 7.789818 8.883744 8.884877 7.772571 6.499897 26 27 28 29 30 26 C 0.000000 27 C 1.395645 0.000000 28 C 2.407848 1.386449 0.000000 29 C 2.828773 2.432017 1.386216 0.000000 30 C 2.445983 2.789000 2.381899 1.391167 0.000000 31 C 1.395926 2.380522 2.720842 2.395261 1.385257 32 H 5.336601 5.257367 5.918147 6.597218 6.655698 33 H 3.213642 3.928220 4.310693 4.125663 3.436065 34 H 3.189015 3.600571 4.985941 5.871462 5.630299 35 H 2.734188 4.004224 4.955120 5.015540 4.071171 36 H 7.256323 8.300980 9.581722 9.984730 9.141493 37 H 8.391215 9.222546 10.587040 11.213488 10.548428 38 H 10.119752 10.729381 12.115548 12.924742 12.432363 39 H 8.172802 8.244741 9.542778 10.662169 10.613975 40 H 5.886956 6.147528 7.498318 8.496782 8.316246 41 H 2.148816 1.082357 2.147651 3.406378 3.871236 42 H 3.912188 3.407798 2.148804 1.083621 2.164198 43 H 3.412829 3.872526 3.379815 2.164422 1.084080 44 H 2.834229 4.104092 5.062431 5.123783 4.171414 45 H 3.455975 4.445891 5.677426 6.130040 5.455035 46 H 3.350065 3.673089 4.778497 5.509066 5.300334 47 H 4.011362 4.710676 5.637204 5.987443 5.455580 48 H 2.672786 3.157213 3.919185 4.277903 3.929708 31 32 33 34 35 31 C 0.000000 32 H 6.059490 0.000000 33 H 2.910118 4.161278 0.000000 34 H 4.429889 5.246963 5.148737 0.000000 35 H 2.807527 7.088514 4.539830 3.493039 0.000000 36 H 7.778427 9.120148 8.243776 5.272227 5.191129 37 H 9.169368 9.210367 9.325974 5.752392 6.836748 38 H 11.078496 10.115490 11.080176 7.130629 8.957504 39 H 9.454546 8.065745 9.760212 5.027054 8.070719 40 H 7.109846 6.903325 7.705862 2.728486 5.606578 41 H 3.369693 5.037464 4.590134 3.161799 4.489653 42 H 3.389041 7.309656 4.888420 6.924812 6.020882 43 H 2.136304 7.403606 3.798193 6.552165 4.549920 44 H 2.904923 5.165003 2.612422 3.601983 2.495216 45 H 4.136705 4.658446 3.762212 2.474281 3.174059 46 H 4.309724 7.421417 6.308190 2.570144 3.061251 47 H 4.472664 8.606232 6.733774 3.842871 2.518150 48 H 3.142132 7.720356 5.706769 3.677875 2.476118 36 37 38 39 40 36 H 0.000000 37 H 2.233803 0.000000 38 H 4.674970 2.455737 0.000000 39 H 6.326892 4.957599 4.303439 0.000000 40 H 4.798277 4.300089 4.957459 2.472591 0.000000 41 H 8.229174 8.910539 10.214909 7.417137 5.475415 42 H 11.047196 12.295783 13.998923 11.647234 9.522633 43 H 9.633854 11.178374 13.166026 11.567766 9.229883 44 H 5.681428 6.966893 8.945460 8.166541 5.923471 45 H 4.777112 5.604694 7.365424 6.494727 4.390517 46 H 5.855146 6.819781 8.379874 6.322101 4.010288 47 H 5.448286 6.893124 8.774213 7.491011 5.138116 48 H 6.737993 8.074526 9.871254 8.037107 5.668032 41 42 43 44 45 41 H 0.000000 42 H 4.290835 0.000000 43 H 4.954854 2.522709 0.000000 44 H 4.576469 6.128539 4.637135 0.000000 45 H 4.497139 7.187712 6.122146 1.774387 0.000000 46 H 3.482063 6.470015 6.147407 4.706577 4.360242 47 H 4.857036 6.904943 6.055363 4.835428 4.878052 48 H 3.481195 5.178072 4.652937 4.428335 4.767903 46 47 48 46 H 0.000000 47 H 1.772991 0.000000 48 H 1.771739 1.770620 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): 0.2386272 0.0701166 0.0647412 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 3121.8106996002 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.018462 0.004273 -0.002178 Rot= 1.000000 -0.000026 -0.000050 0.000548 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2273 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2245 203. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28941327 A.U. after 10 cycles NFock= 10 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 -0.000333825 -0.000010359 0.000334911 2 9 -0.000008908 -0.000067316 0.000017539 3 9 0.000068864 -0.000021678 0.000027050 4 8 -0.000262418 -0.000917109 0.000204525 5 7 -0.000114826 0.000723664 0.000016305 6 7 0.000102513 -0.000234007 -0.000246340 7 7 0.000170978 0.000186676 -0.000175554 8 7 0.000360876 -0.000023964 -0.000092964 9 7 0.000491340 -0.000322477 0.000266943 10 6 0.000199269 -0.000273389 0.000309470 11 6 -0.000246943 0.000090264 -0.000384590 12 6 -0.000285671 0.000246150 0.000580062 13 6 0.000665335 0.000045090 0.000003778 14 6 -0.000995678 -0.000512176 -0.000325918 15 6 0.000086461 0.000118482 -0.000127618 16 6 0.000736488 -0.000062492 0.000083874 17 6 -0.000087262 0.000112238 0.000083144 18 6 -0.000303364 0.000208309 -0.000229019 19 6 -0.000932067 0.000625630 -0.000463478 20 6 -0.000235352 0.000071298 -0.000023618 21 6 -0.000258463 0.000110742 0.000506186 22 6 -0.000321594 0.000007629 0.000587313 23 6 0.000305287 -0.000130808 -0.000144637 24 6 0.000425845 -0.000102487 -0.000387085 25 6 0.000506307 -0.000237811 -0.000158994 26 6 -0.000079152 0.000336916 0.000232393 27 6 -0.000136173 0.000100931 -0.000138541 28 6 0.000312929 -0.000171880 -0.000179169 29 6 -0.000476515 0.000171599 0.000274340 30 6 -0.000015338 0.000146122 -0.000232349 31 6 0.000327554 -0.000256909 -0.000137725 32 1 -0.000049775 -0.000002146 -0.000000884 33 1 -0.000049935 -0.000237174 0.000291840 34 1 0.000138983 0.000540427 -0.000106386 35 1 0.000069152 -0.000192564 0.000069806 36 1 -0.000012744 -0.000050490 0.000006030 37 1 0.000148918 -0.000113648 -0.000045803 38 1 -0.000132375 0.000071873 -0.000063171 39 1 -0.000000801 0.000025180 -0.000116058 40 1 0.000035062 -0.000022329 0.000028048 41 1 0.000060906 -0.000070670 -0.000047244 42 1 0.000010347 0.000002831 -0.000053420 43 1 0.000088308 -0.000024207 0.000005813 44 1 0.000299477 -0.000262295 0.000182294 45 1 -0.000309241 0.000212755 -0.000163879 46 1 -0.000039892 -0.000063651 0.000008470 47 1 0.000107305 0.000185705 -0.000032622 48 1 -0.000030193 0.000043523 -0.000043069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995678 RMS 0.000278478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626335 RMS 0.000173288 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= -2.05D-05 DEPred=-2.29D-05 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 7.8276D-01 3.5250D-01 Trust test= 8.95D-01 RLast= 1.17D-01 DXMaxT set to 4.65D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00389 0.00479 0.00747 0.00800 Eigenvalues --- 0.01049 0.01229 0.01322 0.01535 0.01680 Eigenvalues --- 0.01744 0.01792 0.01830 0.01919 0.02047 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 0.02239 0.02246 Eigenvalues --- 0.02256 0.02272 0.02331 0.02435 0.02491 Eigenvalues --- 0.02542 0.03008 0.04070 0.04438 0.04927 Eigenvalues --- 0.05027 0.05383 0.05471 0.05620 0.05649 Eigenvalues --- 0.05906 0.07137 0.07901 0.09598 0.12602 Eigenvalues --- 0.15649 0.15985 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16039 0.16073 0.16349 0.17986 Eigenvalues --- 0.18204 0.19115 0.20704 0.22011 0.22334 Eigenvalues --- 0.22526 0.23167 0.23354 0.23517 0.23698 Eigenvalues --- 0.24036 0.24487 0.24833 0.24973 0.24996 Eigenvalues --- 0.24999 0.25014 0.25227 0.25477 0.25951 Eigenvalues --- 0.26910 0.28831 0.29576 0.29744 0.30331 Eigenvalues --- 0.31090 0.33030 0.33699 0.34423 0.34466 Eigenvalues --- 0.34528 0.34571 0.34679 0.35079 0.35376 Eigenvalues --- 0.35399 0.35422 0.35453 0.35519 0.35557 Eigenvalues --- 0.35676 0.35922 0.36011 0.36322 0.36652 Eigenvalues --- 0.38477 0.39088 0.41449 0.42202 0.42281 Eigenvalues --- 0.43022 0.43178 0.44580 0.45158 0.46407 Eigenvalues --- 0.46679 0.46687 0.46923 0.47156 0.47370 Eigenvalues --- 0.47925 0.48286 0.49298 0.50701 0.51517 Eigenvalues --- 0.51934 0.53345 0.54090 0.56572 0.58960 Eigenvalues --- 0.62773 0.64680 1.23706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.01622976D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25273 -2.00000 0.47480 0.05039 0.28311 RFO-DIIS coefs: -0.14120 -0.02220 0.14588 -0.04351 Iteration 1 RMS(Cart)= 0.01589206 RMS(Int)= 0.00002791 Iteration 2 RMS(Cart)= 0.00007639 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28945 0.00049 0.00148 0.00021 0.00169 3.29114 R2 3.23642 -0.00019 0.00000 -0.00024 -0.00024 3.23618 R3 2.56927 -0.00000 0.00033 -0.00003 0.00029 2.56956 R4 2.54778 0.00005 -0.00098 0.00043 -0.00055 2.54723 R5 2.66530 0.00013 -0.00079 0.00033 -0.00046 2.66484 R6 1.84247 -0.00037 -0.00084 0.00009 -0.00075 1.84171 R7 2.56777 0.00004 0.00025 -0.00020 0.00005 2.56782 R8 2.54929 -0.00012 0.00028 -0.00008 0.00020 2.54949 R9 2.73336 0.00019 -0.00066 0.00065 -0.00001 2.73336 R10 2.50693 -0.00009 -0.00012 -0.00004 -0.00015 2.50678 R11 2.56799 0.00037 0.00017 0.00022 0.00039 2.56838 R12 2.50067 0.00031 -0.00014 0.00016 0.00002 2.50069 R13 2.47079 -0.00006 -0.00045 0.00031 -0.00015 2.47064 R14 2.60575 0.00003 -0.00013 0.00019 0.00006 2.60581 R15 2.20914 0.00063 0.00005 0.00024 0.00029 2.20943 R16 2.04387 -0.00005 0.00001 -0.00011 -0.00010 2.04377 R17 2.04503 -0.00019 -0.00009 -0.00024 -0.00032 2.04471 R18 2.92684 0.00061 0.00070 0.00078 0.00147 2.92831 R19 2.06470 -0.00041 -0.00035 -0.00029 -0.00063 2.06407 R20 2.06510 -0.00024 -0.00005 -0.00033 -0.00038 2.06473 R21 2.95127 0.00046 0.00030 0.00148 0.00178 2.95304 R22 2.87168 0.00028 0.00095 -0.00059 0.00036 2.87204 R23 2.88875 -0.00011 -0.00013 -0.00015 -0.00028 2.88847 R24 2.83428 0.00009 -0.00022 0.00070 0.00048 2.83477 R25 2.06829 -0.00018 -0.00012 -0.00020 -0.00031 2.06798 R26 2.06483 0.00001 -0.00002 -0.00001 -0.00004 2.06480 R27 2.06439 -0.00020 -0.00020 -0.00012 -0.00032 2.06407 R28 2.06538 0.00005 0.00010 -0.00001 0.00010 2.06547 R29 2.59915 0.00003 0.00004 -0.00016 -0.00011 2.59904 R30 2.04177 0.00002 0.00007 -0.00005 0.00002 2.04179 R31 2.76553 0.00001 -0.00008 0.00020 0.00011 2.76564 R32 2.69156 -0.00054 -0.00030 -0.00044 -0.00075 2.69081 R33 2.65302 0.00040 0.00021 0.00027 0.00048 2.65349 R34 2.65135 0.00061 0.00042 0.00042 0.00084 2.65218 R35 2.61445 -0.00017 -0.00025 0.00004 -0.00021 2.61425 R36 2.05162 -0.00018 -0.00006 -0.00021 -0.00027 2.05135 R37 2.65336 0.00050 0.00041 0.00028 0.00069 2.65405 R38 2.04991 -0.00004 0.00005 -0.00011 -0.00006 2.04985 R39 2.65116 0.00035 0.00021 0.00021 0.00042 2.65157 R40 2.61726 -0.00021 -0.00026 -0.00001 -0.00027 2.61699 R41 2.05002 0.00003 0.00013 -0.00006 0.00007 2.05009 R42 2.04956 -0.00002 0.00004 -0.00011 -0.00007 2.04950 R43 2.63739 0.00021 0.00024 0.00003 0.00027 2.63766 R44 2.63792 -0.00017 -0.00010 -0.00023 -0.00033 2.63759 R45 2.62001 0.00011 0.00027 -0.00004 0.00023 2.62024 R46 2.04536 0.00007 0.00002 0.00015 0.00017 2.04553 R47 2.61957 0.00026 0.00035 0.00016 0.00051 2.62008 R48 2.62892 -0.00027 -0.00030 -0.00009 -0.00039 2.62853 R49 2.04775 0.00005 0.00009 0.00005 0.00013 2.04788 R50 2.61776 0.00007 -0.00000 0.00010 0.00009 2.61785 R51 2.04861 -0.00008 -0.00004 -0.00010 -0.00014 2.04847 A1 1.56007 -0.00003 -0.00020 0.00017 -0.00003 1.56003 A2 1.85791 -0.00019 0.00056 -0.00122 -0.00066 1.85724 A3 1.91460 0.00017 -0.00046 0.00053 0.00008 1.91468 A4 2.12116 -0.00022 -0.00139 -0.00060 -0.00199 2.11917 A5 2.24497 0.00004 0.00151 -0.00031 0.00121 2.24618 A6 1.77580 0.00002 0.00096 -0.00087 0.00009 1.77589 A7 1.77929 -0.00005 0.00097 -0.00086 0.00011 1.77940 A8 1.95450 -0.00029 -0.00049 0.00010 -0.00038 1.95412 A9 2.02237 -0.00004 -0.00116 0.00103 -0.00012 2.02225 A10 2.11360 0.00002 0.00065 -0.00048 0.00017 2.11377 A11 2.14717 0.00003 0.00052 -0.00056 -0.00004 2.14713 A12 1.93269 -0.00009 -0.00032 0.00015 -0.00017 1.93252 A13 2.14007 -0.00027 -0.00075 -0.00053 -0.00128 2.13879 A14 2.21029 0.00037 0.00107 0.00039 0.00146 2.21175 A15 1.96680 -0.00058 -0.00168 -0.00096 -0.00264 1.96416 A16 1.88428 0.00013 0.00152 -0.00012 0.00139 1.88567 A17 1.87471 0.00030 0.00028 0.00092 0.00120 1.87591 A18 1.93438 0.00023 -0.00033 0.00011 -0.00023 1.93416 A19 1.90658 0.00015 0.00095 0.00071 0.00168 1.90826 A20 1.89490 -0.00022 -0.00070 -0.00065 -0.00135 1.89354 A21 1.91087 0.00007 0.00072 0.00076 0.00148 1.91235 A22 1.93026 -0.00028 -0.00234 0.00109 -0.00125 1.92901 A23 1.86556 0.00015 0.00080 -0.00060 0.00020 1.86576 A24 1.90491 0.00019 0.00013 0.00090 0.00103 1.90594 A25 1.92401 -0.00015 -0.00064 -0.00142 -0.00206 1.92195 A26 1.92804 0.00003 0.00133 -0.00076 0.00056 1.92860 A27 1.94027 -0.00013 -0.00087 -0.00005 -0.00092 1.93935 A28 1.92911 -0.00050 -0.00284 0.00123 -0.00161 1.92750 A29 1.87899 0.00028 0.00169 -0.00048 0.00121 1.88020 A30 1.91908 0.00053 0.00126 0.00108 0.00234 1.92142 A31 1.90541 -0.00019 0.00044 -0.00090 -0.00046 1.90495 A32 1.88972 0.00001 0.00040 -0.00098 -0.00058 1.88914 A33 1.92416 0.00011 -0.00027 0.00065 0.00037 1.92453 A34 1.93307 -0.00011 -0.00002 -0.00030 -0.00032 1.93275 A35 1.93279 -0.00004 0.00003 -0.00037 -0.00034 1.93245 A36 1.89310 0.00001 0.00029 0.00000 0.00029 1.89339 A37 1.89048 0.00001 0.00001 0.00025 0.00026 1.89073 A38 1.88903 0.00003 -0.00002 -0.00023 -0.00025 1.88878 A39 1.98767 0.00008 0.00017 -0.00032 -0.00016 1.98751 A40 2.14431 -0.00010 -0.00072 -0.00083 -0.00156 2.14276 A41 2.15119 0.00002 0.00060 0.00113 0.00172 2.15291 A42 1.93235 -0.00009 -0.00033 0.00010 -0.00022 1.93213 A43 2.10088 0.00006 0.00055 -0.00007 0.00047 2.10135 A44 2.24985 0.00003 -0.00021 -0.00007 -0.00028 2.24957 A45 1.99015 0.00033 0.00085 -0.00004 0.00080 1.99096 A46 2.08906 -0.00021 -0.00067 0.00031 -0.00036 2.08869 A47 2.20393 -0.00012 -0.00017 -0.00026 -0.00043 2.20351 A48 2.11609 -0.00010 -0.00005 -0.00030 -0.00035 2.11574 A49 2.09719 -0.00011 -0.00035 0.00020 -0.00015 2.09704 A50 2.06991 0.00022 0.00040 0.00010 0.00051 2.07041 A51 2.11162 -0.00011 -0.00020 -0.00004 -0.00023 2.11139 A52 2.09693 0.00009 0.00002 0.00002 0.00003 2.09697 A53 2.07457 0.00002 0.00018 0.00003 0.00020 2.07478 A54 2.09315 -0.00023 -0.00024 -0.00032 -0.00056 2.09259 A55 2.10047 -0.00005 -0.00000 -0.00020 -0.00021 2.10026 A56 2.08956 0.00028 0.00025 0.00052 0.00076 2.09032 A57 2.09744 -0.00030 -0.00043 -0.00021 -0.00063 2.09681 A58 2.09846 -0.00016 -0.00004 -0.00040 -0.00044 2.09802 A59 2.08728 0.00046 0.00047 0.00061 0.00107 2.08835 A60 2.09377 -0.00031 -0.00025 -0.00048 -0.00073 2.09304 A61 2.08949 0.00027 0.00021 0.00046 0.00067 2.09015 A62 2.09992 0.00004 0.00004 0.00003 0.00007 2.09999 A63 2.11063 -0.00003 -0.00018 0.00013 -0.00005 2.11058 A64 2.08059 0.00006 -0.00009 0.00012 0.00003 2.08062 A65 2.09195 -0.00003 0.00028 -0.00025 0.00003 2.09197 A66 2.10423 0.00025 0.00039 0.00040 0.00079 2.10502 A67 2.13616 -0.00003 -0.00000 -0.00044 -0.00044 2.13572 A68 2.04247 -0.00022 -0.00039 0.00003 -0.00036 2.04211 A69 2.09221 0.00010 0.00042 -0.00007 0.00035 2.09256 A70 2.08962 0.00002 -0.00031 0.00021 -0.00009 2.08953 A71 2.10135 -0.00012 -0.00011 -0.00015 -0.00026 2.10109 A72 2.06907 -0.00000 0.00041 -0.00020 0.00021 2.06928 A73 2.07436 0.00015 0.00019 0.00021 0.00040 2.07476 A74 2.13975 -0.00015 -0.00059 -0.00002 -0.00061 2.13914 A75 2.06119 0.00008 0.00039 0.00007 0.00046 2.06165 A76 2.10187 -0.00005 -0.00059 0.00007 -0.00052 2.10135 A77 2.12013 -0.00002 0.00020 -0.00014 0.00006 2.12019 A78 2.08122 -0.00007 -0.00017 -0.00016 -0.00034 2.08089 A79 2.11986 -0.00001 0.00022 -0.00009 0.00014 2.11999 A80 2.08210 0.00007 -0.00005 0.00025 0.00020 2.08230 A81 2.07946 -0.00018 -0.00004 -0.00033 -0.00037 2.07909 A82 2.05402 -0.00007 -0.00033 0.00022 -0.00010 2.05392 A83 2.14951 0.00025 0.00036 0.00014 0.00050 2.15001 A84 3.13779 0.00033 0.00528 -0.00305 0.00223 3.14002 A85 3.14131 0.00004 -0.00066 -0.00004 -0.00070 3.14060 D1 -0.00023 0.00001 -0.00228 0.00398 0.00170 0.00147 D2 3.13622 0.00007 0.00352 0.00030 0.00382 3.14004 D3 0.00488 0.00000 0.00195 -0.00378 -0.00183 0.00305 D4 -3.12229 0.00001 0.00141 -0.00122 0.00020 -3.12209 D5 1.27952 -0.00019 -0.01520 -0.00269 -0.01789 1.26163 D6 -0.82016 -0.00029 -0.01434 -0.00499 -0.01933 -0.83949 D7 -2.91976 -0.00025 -0.01510 -0.00432 -0.01942 -2.93918 D8 0.00502 0.00005 0.00145 0.00059 0.00204 0.00705 D9 3.07757 -0.00009 -0.00245 -0.00468 -0.00719 3.07038 D10 -0.00676 -0.00004 -0.00107 -0.00101 -0.00208 -0.00884 D11 -3.13201 -0.00001 -0.00146 -0.00152 -0.00297 -3.13498 D12 -3.07302 0.00013 0.00346 0.00475 0.00818 -3.06484 D13 0.08492 0.00016 0.00307 0.00424 0.00728 0.09220 D14 -1.46223 0.00018 -0.00137 0.00615 0.00480 -1.45743 D15 2.67884 0.00018 -0.00089 0.00673 0.00583 2.68467 D16 0.63845 0.00022 -0.00098 0.00707 0.00607 0.64452 D17 1.59613 0.00001 -0.00626 -0.00017 -0.00642 1.58971 D18 -0.54599 0.00001 -0.00579 0.00041 -0.00538 -0.55137 D19 -2.58637 0.00004 -0.00588 0.00075 -0.00514 -2.59152 D20 -0.00189 -0.00005 -0.00143 -0.00000 -0.00144 -0.00333 D21 3.13071 -0.00002 -0.00059 -0.00045 -0.00104 3.12967 D22 -0.00195 0.00002 0.00083 -0.00057 0.00027 -0.00169 D23 -3.13436 -0.00000 -0.00003 -0.00011 -0.00014 -3.13451 D24 0.00512 0.00001 0.00018 0.00091 0.00109 0.00622 D25 3.12956 -0.00003 0.00057 0.00145 0.00200 3.13156 D26 -0.00452 -0.00001 0.00194 -0.00300 -0.00106 -0.00558 D27 -3.14095 -0.00008 -0.00390 0.00071 -0.00319 3.13905 D28 0.00847 0.00002 -0.00039 -0.00001 -0.00040 0.00808 D29 3.14085 0.00004 -0.00007 0.00109 0.00103 -3.14131 D30 1.11368 0.00021 0.00043 0.00006 0.00049 1.11417 D31 -3.05443 0.00002 -0.00192 0.00244 0.00052 -3.05391 D32 -0.93386 0.00008 -0.00061 0.00118 0.00058 -0.93328 D33 -3.05572 0.00014 0.00097 -0.00069 0.00028 -3.05543 D34 -0.94064 -0.00005 -0.00138 0.00169 0.00031 -0.94033 D35 1.17993 0.00001 -0.00006 0.00043 0.00037 1.18030 D36 -0.96860 0.00010 0.00051 -0.00097 -0.00046 -0.96906 D37 1.14648 -0.00009 -0.00184 0.00141 -0.00043 1.14604 D38 -3.01613 -0.00003 -0.00052 0.00015 -0.00038 -3.01651 D39 -1.00905 -0.00016 0.00272 -0.00055 0.00217 -1.00688 D40 1.12724 0.00007 0.00175 0.00165 0.00340 1.13063 D41 -3.09522 -0.00003 0.00164 0.00088 0.00251 -3.09270 D42 -3.11229 -0.00020 0.00322 -0.00275 0.00046 -3.11183 D43 -0.97600 0.00004 0.00224 -0.00055 0.00169 -0.97431 D44 1.08473 -0.00006 0.00213 -0.00132 0.00080 1.08553 D45 1.05277 -0.00014 0.00308 -0.00109 0.00199 1.05476 D46 -3.09413 0.00009 0.00210 0.00111 0.00322 -3.09091 D47 -1.03340 -0.00001 0.00199 0.00034 0.00233 -1.03106 D48 0.00596 -0.00010 -0.00122 -0.00032 -0.00154 0.00442 D49 -3.10736 -0.00013 -0.00123 0.00006 -0.00117 -3.10853 D50 2.08136 -0.00001 -0.00024 -0.00054 -0.00079 2.08058 D51 -1.03195 -0.00004 -0.00024 -0.00016 -0.00041 -1.03237 D52 -2.09506 0.00014 0.00036 -0.00084 -0.00048 -2.09553 D53 1.07481 0.00011 0.00035 -0.00046 -0.00010 1.07471 D54 1.01210 -0.00013 -0.00113 0.00359 0.00246 1.01456 D55 3.10746 -0.00012 -0.00097 0.00382 0.00286 3.11032 D56 -1.07981 -0.00019 -0.00099 0.00310 0.00212 -1.07769 D57 -1.12997 0.00023 0.00220 0.00131 0.00351 -1.12646 D58 0.96539 0.00024 0.00237 0.00154 0.00391 0.96930 D59 3.06130 0.00017 0.00235 0.00082 0.00317 3.06447 D60 3.08245 0.00002 0.00070 0.00240 0.00310 3.08555 D61 -1.10537 0.00003 0.00087 0.00263 0.00350 -1.10187 D62 0.99054 -0.00004 0.00085 0.00191 0.00276 0.99330 D63 2.25386 0.00009 0.00478 0.00289 0.00767 2.26153 D64 -0.89336 0.00017 0.01113 -0.00113 0.00999 -0.88336 D65 -1.88068 -0.00005 0.00261 0.00440 0.00701 -1.87367 D66 1.25529 0.00002 0.00896 0.00038 0.00933 1.26462 D67 0.19970 0.00003 0.00411 0.00336 0.00747 0.20717 D68 -2.94751 0.00011 0.01046 -0.00067 0.00979 -2.93772 D69 -0.00853 -0.00001 -0.00133 0.00300 0.00166 -0.00687 D70 -3.14019 -0.00004 -0.00167 0.00180 0.00013 -3.14007 D71 3.11707 -0.00002 -0.00073 0.00016 -0.00057 3.11650 D72 -0.01459 -0.00005 -0.00107 -0.00104 -0.00211 -0.01670 D73 3.01249 -0.00003 -0.00226 -0.00016 -0.00242 3.01007 D74 -0.13088 0.00001 -0.00169 0.00022 -0.00147 -0.13235 D75 -0.13955 0.00000 -0.00189 0.00110 -0.00080 -0.14034 D76 3.00027 0.00003 -0.00132 0.00147 0.00015 3.00043 D77 3.13522 0.00004 0.00024 0.00086 0.00111 3.13633 D78 -0.01786 0.00005 0.00015 0.00121 0.00136 -0.01650 D79 -0.00462 0.00001 -0.00032 0.00049 0.00017 -0.00445 D80 3.12548 0.00002 -0.00042 0.00084 0.00042 3.12591 D81 -3.13628 -0.00005 -0.00045 -0.00099 -0.00144 -3.13772 D82 -0.00146 -0.00003 0.00001 -0.00094 -0.00093 -0.00239 D83 0.00358 -0.00002 0.00011 -0.00063 -0.00051 0.00307 D84 3.13841 0.00001 0.00057 -0.00058 -0.00001 3.13840 D85 0.00237 0.00001 0.00029 0.00003 0.00032 0.00269 D86 3.13922 0.00000 0.00009 -0.00006 0.00002 3.13924 D87 -3.12788 -0.00000 0.00038 -0.00031 0.00007 -3.12781 D88 0.00897 -0.00001 0.00018 -0.00041 -0.00023 0.00874 D89 3.14112 -0.00002 -0.00004 -0.00046 -0.00050 3.14062 D90 0.00098 -0.00002 -0.00004 -0.00044 -0.00047 0.00051 D91 0.00425 -0.00001 0.00016 -0.00036 -0.00021 0.00404 D92 -3.13589 -0.00001 0.00016 -0.00034 -0.00018 -3.13607 D93 3.14104 0.00001 -0.00016 0.00033 0.00016 3.14120 D94 0.00157 0.00001 -0.00029 0.00035 0.00006 0.00163 D95 -0.00201 0.00001 -0.00017 0.00031 0.00014 -0.00187 D96 -3.14148 0.00000 -0.00029 0.00033 0.00004 -3.14144 D97 -0.00031 0.00001 0.00013 0.00023 0.00036 0.00005 D98 -3.13509 -0.00001 -0.00033 0.00018 -0.00015 -3.13524 D99 3.13914 0.00001 0.00025 0.00021 0.00046 3.13961 D100 0.00436 -0.00001 -0.00021 0.00016 -0.00005 0.00432 D101 -3.11977 -0.00001 0.00044 0.00067 0.00111 -3.11866 D102 0.01964 0.00000 -0.00018 0.00072 0.00054 0.02018 D103 -0.00498 0.00003 0.00045 0.00030 0.00076 -0.00422 D104 3.13443 0.00004 -0.00017 0.00035 0.00019 3.13462 D105 0.00053 -0.00001 -0.00088 -0.00238 -0.00326 -0.00273 D106 3.12029 -0.00001 -0.00101 -0.00058 -0.00159 3.11870 D107 -3.11373 -0.00005 -0.00090 -0.00202 -0.00291 -3.11665 D108 0.00603 -0.00005 -0.00103 -0.00022 -0.00125 0.00478 D109 -3.14105 -0.00002 -0.00020 -0.00034 -0.00053 -3.14158 D110 0.00083 -0.00000 0.00031 -0.00029 0.00002 0.00085 D111 0.00275 -0.00003 0.00042 -0.00039 0.00004 0.00279 D112 -3.13856 -0.00001 0.00093 -0.00034 0.00059 -3.13797 D113 -3.13870 0.00000 -0.00001 0.00021 0.00020 -3.13850 D114 0.00009 0.00001 0.00005 0.00024 0.00028 0.00037 D115 0.00261 -0.00001 -0.00052 0.00016 -0.00036 0.00225 D116 3.14139 -0.00001 -0.00046 0.00018 -0.00027 3.14112 D117 -0.00168 -0.00000 -0.00004 -0.00006 -0.00010 -0.00179 D118 3.13552 0.00001 0.00025 0.00025 0.00050 3.13602 D119 -3.14043 -0.00001 -0.00010 -0.00009 -0.00019 -3.14063 D120 -0.00323 -0.00000 0.00019 0.00022 0.00041 -0.00282 D121 3.11735 0.00003 0.00070 0.00187 0.00257 3.11992 D122 -0.00271 0.00003 0.00084 0.00010 0.00094 -0.00178 D123 -0.01995 0.00003 0.00042 0.00156 0.00198 -0.01797 D124 -3.14001 0.00003 0.00055 -0.00021 0.00034 -3.13967 Item Value Threshold Converged? Maximum Force 0.000626 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.079977 0.000006 NO RMS Displacement 0.015889 0.000004 NO Predicted change in Energy=-4.779927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.895268 8.125640 6.743419 2 9 0 -1.896038 10.878041 2.930274 3 9 0 2.390217 9.392986 -0.050994 4 8 0 1.160070 8.375417 4.468961 5 7 0 1.096426 11.266334 4.979894 6 7 0 2.306363 11.033237 5.552734 7 7 0 2.393653 12.860885 4.199175 8 7 0 -0.470529 7.316037 6.517764 9 7 0 3.594178 3.988976 12.055998 10 6 0 3.037715 12.019183 5.050029 11 6 0 1.173670 12.348690 4.178212 12 6 0 -0.017982 10.365933 5.178717 13 6 0 0.015141 9.156879 4.210039 14 6 0 -1.282646 8.308045 4.402929 15 6 0 -1.275888 7.077804 3.495838 16 6 0 -1.427182 7.890458 5.836461 17 6 0 -2.147593 7.404987 8.105158 18 6 0 -0.855522 7.035993 7.811915 19 6 0 2.836019 4.508388 11.333231 20 6 0 0.088739 6.390917 8.725219 21 6 0 -0.209771 6.232133 10.088070 22 6 0 0.684016 5.616030 10.945600 23 6 0 1.911739 5.142272 10.454919 24 6 0 2.222969 5.298570 9.095675 25 6 0 1.319478 5.915541 8.246634 26 6 0 0.126078 9.640747 2.773580 27 6 0 1.221377 9.283128 1.985767 28 6 0 1.321211 9.755207 0.685862 29 6 0 0.366111 10.584143 0.117535 30 6 0 -0.728654 10.951182 0.893124 31 6 0 -0.826363 10.478881 2.191762 32 1 0 4.078906 12.135559 5.318467 33 1 0 0.324121 12.723345 3.622647 34 1 0 0.996473 7.918919 5.314346 35 1 0 -2.136565 8.941063 4.142813 36 1 0 -2.695920 7.280211 9.027752 37 1 0 -1.148280 6.603654 10.487499 38 1 0 0.443726 5.500771 11.997086 39 1 0 3.170773 4.933120 8.714839 40 1 0 1.558535 6.030540 7.195031 41 1 0 1.989814 8.640064 2.395235 42 1 0 0.479652 10.933045 -0.902151 43 1 0 -1.504668 11.601006 0.505050 44 1 0 -0.940672 10.937238 5.055110 45 1 0 0.031051 10.005482 6.208989 46 1 0 -0.397979 6.460689 3.701546 47 1 0 -2.170438 6.472504 3.658378 48 1 0 -1.249620 7.373139 2.443821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807728 0.000000 3 F 8.700952 5.428198 0.000000 4 O 4.656320 4.239161 4.793610 0.000000 5 N 5.376579 3.647815 5.522061 2.936410 0.000000 6 N 6.076908 4.955962 5.839454 3.090721 1.358833 7 N 7.541114 4.893182 5.485460 4.659820 2.198843 8 N 2.566269 5.252622 7.459636 2.824666 4.519430 9 N 9.351385 12.683869 13.312854 9.095542 10.453227 10 C 7.295720 5.489762 5.773786 4.140074 2.083339 11 C 6.400835 3.625364 5.301166 3.983919 1.349130 12 C 3.968120 2.974028 5.839172 2.419445 1.446430 13 C 3.993989 2.872769 4.883967 1.410173 2.492319 14 C 2.848106 3.024871 5.874049 2.444538 3.839837 15 C 3.777185 3.891818 5.601822 2.926544 5.037269 16 C 1.741597 4.194211 7.175810 2.966330 4.301028 17 C 1.712511 6.237372 9.542886 5.010419 5.933038 18 C 2.547465 6.298764 8.826980 4.126986 5.452177 19 C 8.185264 11.557445 12.395911 8.054870 9.437209 20 C 3.980087 7.593090 9.556732 4.816817 6.229975 21 C 4.688706 8.698391 10.933963 6.168025 7.289911 22 C 6.063641 9.929295 11.751663 7.056040 8.227130 23 C 6.766316 10.198946 11.343355 6.844701 8.254985 24 C 6.302522 9.279487 10.022662 5.657139 7.336413 25 C 4.990819 7.951706 9.060338 4.510789 6.273144 26 C 5.213798 2.375795 3.628489 2.354679 2.907220 27 C 6.397014 3.626861 2.350883 2.644607 3.593537 28 C 7.558318 4.080298 1.347937 4.030090 4.557713 29 C 7.783518 3.621490 2.354627 4.944062 4.963998 30 C 6.848638 2.349067 3.612021 4.794628 4.486861 31 C 5.525911 1.359755 4.068847 3.681863 3.477194 32 H 8.170008 6.556277 6.261349 4.835279 3.124959 33 H 6.422037 2.968777 5.371749 4.507719 2.135755 34 H 4.150979 4.775649 5.736050 0.974593 3.365566 35 H 2.829080 2.297822 6.187407 3.360675 4.069376 36 H 2.443905 7.124846 10.618674 6.070479 6.830536 37 H 4.403015 8.714424 11.461290 6.685090 7.557315 38 H 6.755726 10.797991 12.809933 8.090080 9.105422 39 H 7.132708 9.719868 9.866077 5.824072 7.639524 40 H 4.942647 7.322602 8.031352 3.617829 5.703851 41 H 6.560134 4.516044 2.590608 2.249189 3.791556 42 H 8.816254 4.509369 2.597406 5.987760 5.923677 43 H 7.275244 2.560773 4.511615 5.763492 5.186706 44 H 3.817841 2.330485 6.289025 3.364463 2.064881 45 H 3.518915 3.901923 6.717753 2.638085 2.058021 46 H 4.273348 4.727794 5.518510 2.585078 5.192461 47 H 3.574313 4.473722 6.564163 3.920512 5.949758 48 H 4.664864 3.597059 4.853071 3.303386 5.205052 6 7 8 9 10 6 N 0.000000 7 N 2.275970 0.000000 8 N 4.739197 6.657682 0.000000 9 N 9.673289 11.911410 7.633034 0.000000 10 C 1.326529 1.359129 6.048273 10.671339 0.000000 11 C 2.214209 1.323307 5.788306 11.738960 2.084060 12 C 2.446991 3.605589 3.361504 10.050387 3.476648 13 C 3.251653 4.401942 2.991684 10.053647 4.246684 14 C 4.650775 5.855343 2.473083 10.050235 5.732086 15 C 5.719160 6.885073 3.136462 10.321566 6.740913 16 C 4.888447 6.479554 1.307409 8.894844 6.131896 17 C 6.286237 8.102249 2.310903 7.761843 7.583669 18 C 5.574887 7.585406 1.378938 6.862680 6.900543 19 C 8.733174 10.993391 6.481117 1.169182 9.794455 20 C 6.044307 8.225460 2.457943 5.399214 7.340358 21 C 7.067588 9.241063 3.740311 4.834720 8.331744 22 C 7.814162 10.046145 4.881467 3.514161 9.016541 23 C 7.674022 9.947038 5.089365 2.593096 8.818875 24 C 6.741348 9.010740 4.239189 3.515504 7.886551 25 C 5.867014 8.110091 2.855609 4.837062 7.101061 26 C 3.796889 4.188497 4.447374 11.407608 4.395090 27 C 4.118656 4.367350 5.222164 11.621866 4.491635 28 C 5.127410 4.810274 6.570462 12.949741 5.207488 29 C 5.788580 5.094533 7.234875 14.015832 5.790191 30 C 5.561477 4.932113 6.702051 13.848067 5.710169 31 C 4.627896 4.480196 5.370708 12.608061 5.047111 32 H 2.100453 2.149183 6.735241 10.582821 1.081517 33 H 3.242064 2.152734 6.184832 12.573936 3.145927 34 H 3.386977 5.255354 1.990924 8.224500 4.587886 35 H 5.109274 5.990914 3.325174 10.953679 6.088599 36 H 7.154284 8.964531 3.354651 7.718020 8.435324 37 H 7.477143 9.552028 4.089698 5.638053 8.741658 38 H 8.695243 10.898665 5.844143 3.494903 9.873199 39 H 6.925137 9.156669 4.874885 3.497717 7.978772 40 H 5.318210 7.505077 2.495655 5.651621 6.530915 41 H 3.974579 4.607886 4.980119 10.841445 4.423175 42 H 6.709132 5.779576 8.309076 15.027775 6.569006 43 H 6.350231 5.516408 7.455410 14.743325 6.439329 44 H 3.286348 3.943446 3.933635 10.856134 4.122887 45 H 2.581472 4.215989 2.753187 9.114918 3.799764 46 H 5.625705 7.000239 2.944142 9.583504 6.672275 47 H 6.665630 7.869867 3.431812 10.484214 7.734805 48 H 5.975506 6.816895 4.148163 11.283124 6.838077 11 12 13 14 15 11 C 0.000000 12 C 2.520391 0.000000 13 C 3.395712 1.549595 0.000000 14 C 4.734005 2.536952 1.562683 0.000000 15 C 5.852196 3.902076 2.549390 1.528513 0.000000 16 C 5.421259 2.923430 2.515823 1.500094 2.482299 17 C 7.133855 4.676163 4.787327 3.907703 4.702419 18 C 6.748790 4.327089 4.269628 3.663568 4.336700 19 C 10.743744 8.962935 8.961344 8.912344 9.215986 20 C 7.572807 5.328210 5.295547 4.923237 5.447976 21 C 8.616995 6.420813 6.569321 6.146650 6.731218 22 C 9.558556 7.504086 7.638900 7.343108 7.840724 23 C 9.585106 7.671295 7.662420 7.540079 7.895318 24 C 8.659483 6.785469 6.605338 6.585449 6.838555 25 C 7.613062 5.568384 5.338695 5.221991 5.536861 26 C 3.225430 2.516214 1.519818 2.532859 3.009292 27 C 3.769186 3.592131 2.533442 3.614359 3.657882 28 C 4.352521 4.727808 3.805738 4.763501 4.670051 29 C 4.500542 5.080424 4.348431 5.124805 5.138434 30 C 4.045203 4.383364 3.843784 4.428523 4.698579 31 C 3.382647 3.096472 2.555242 3.132090 3.670152 32 H 3.128258 4.464930 5.159005 6.650888 7.587929 33 H 1.082013 2.845308 3.627695 4.762921 5.869262 34 H 4.576578 2.652431 1.927447 2.485253 3.029533 35 H 4.750877 2.755312 2.163547 1.094327 2.151993 36 H 8.011319 5.613207 5.837987 4.943963 5.714852 37 H 8.843302 6.604202 6.875974 6.320205 7.008881 38 H 10.419289 8.388869 8.613298 8.278427 8.815629 39 H 8.919645 7.224110 6.934794 7.058018 7.184039 40 H 7.012014 5.034537 4.589798 4.588592 4.776479 41 H 4.195117 3.841567 2.731290 3.853579 3.783754 42 H 5.319380 6.127496 5.431853 6.175775 6.106318 43 H 4.607021 5.057549 4.691536 5.107480 5.427385 44 H 2.689162 1.092257 2.190297 2.730374 4.175994 45 H 3.304581 1.092607 2.171677 2.805164 4.200068 46 H 6.112761 4.192536 2.774649 2.165017 1.092644 47 H 6.781066 4.701413 3.505276 2.170655 1.092258 48 H 5.799703 4.237145 2.810849 2.171001 1.093002 16 17 18 19 20 16 C 0.000000 17 C 2.429333 0.000000 18 C 2.226954 1.375353 0.000000 19 C 7.734840 6.606597 5.693499 0.000000 20 C 3.590482 2.532587 1.463515 4.230034 0.000000 21 C 4.723168 3.010429 2.498814 3.714641 1.404167 22 C 5.977748 4.391638 3.769145 2.451172 2.425880 23 C 6.327011 5.207632 4.269588 1.423915 2.806119 24 C 5.537504 4.951760 3.760822 2.450893 2.425983 25 C 4.153717 3.776115 2.484958 3.715785 1.403476 26 C 3.854525 6.212401 5.756135 10.341785 6.781209 27 C 4.876703 7.233555 6.580814 10.619806 7.420779 28 C 6.128591 8.520686 7.931767 11.966212 8.801630 29 C 6.570993 8.957000 8.560679 12.992578 9.578742 30 C 5.855985 8.161024 7.950753 12.775458 9.099773 31 C 4.510516 6.794316 6.590937 11.516349 7.761116 32 H 6.971814 8.301400 7.521398 9.792644 7.779994 33 H 5.596859 7.381544 7.161528 11.543320 8.135802 34 H 2.479418 4.235316 3.232227 7.158396 3.846144 35 H 2.115524 4.249686 4.328126 9.801904 5.696812 36 H 3.488042 1.080468 2.219227 6.603074 2.938826 37 H 4.833819 2.704867 2.726055 4.580398 2.163586 38 H 6.867619 5.048571 4.643340 2.673686 3.409323 39 H 6.178356 5.896342 4.631241 2.673656 3.409429 40 H 3.770877 4.056208 2.686848 4.590600 2.152126 41 H 4.907118 7.158685 6.325298 9.883045 6.981507 42 H 7.635591 10.024033 9.638706 14.019032 10.652230 43 H 6.496007 8.705261 8.640081 13.652703 9.861802 44 H 3.182776 4.820398 4.777754 9.747220 5.932825 45 H 2.595871 3.886453 3.489018 8.021455 4.404523 46 H 2.767916 4.831630 4.175578 8.515447 5.047678 47 H 2.703160 4.543556 4.392994 9.371539 5.548281 48 H 3.436445 5.732199 5.393089 10.194158 6.497071 21 22 23 24 25 21 C 0.000000 22 C 1.383400 0.000000 23 C 2.413126 1.404463 0.000000 24 C 2.788299 2.427216 1.403153 0.000000 25 C 2.414482 2.788895 2.413554 1.384854 0.000000 26 C 8.076708 9.126420 9.078977 7.951121 6.727234 27 C 8.775196 9.696131 9.452503 8.211618 7.109762 28 C 10.156647 11.081562 10.819536 9.560321 8.479877 29 C 10.894182 11.917642 11.784075 10.582636 9.422685 30 C 10.348222 11.467857 11.495349 10.389704 9.144760 31 C 8.987032 10.127104 10.210601 9.154128 7.879732 32 H 8.717356 9.257113 8.943479 8.028463 7.407917 33 H 9.177285 10.211223 10.328268 9.417373 8.289643 34 H 5.204682 6.091957 5.913795 4.761194 3.565973 35 H 6.811529 8.080188 8.406085 7.536852 6.159494 36 H 2.898910 4.227482 5.276183 5.303488 4.312295 37 H 1.085528 2.131330 3.391227 3.873724 3.403646 38 H 2.146226 1.084734 2.159135 3.409513 3.873611 39 H 3.873148 3.409782 2.157960 1.084860 2.147477 40 H 3.396648 3.873417 3.397152 2.142358 1.084546 41 H 8.355598 9.162893 8.786304 7.491050 6.489317 42 H 11.973256 12.987749 12.828366 11.607885 10.468091 43 H 11.060553 12.231735 12.344512 11.287816 10.011615 44 H 6.928413 8.102637 8.418777 7.624261 6.364867 45 H 5.416958 6.490696 6.724264 5.940747 4.747595 46 H 6.393384 7.372956 7.258173 6.108725 4.889240 47 H 6.726288 7.873059 8.039071 7.088325 5.791529 48 H 7.798572 8.894190 8.896553 7.785234 6.511336 26 27 28 29 30 26 C 0.000000 27 C 1.395787 0.000000 28 C 2.408322 1.386571 0.000000 29 C 2.828814 2.431957 1.386487 0.000000 30 C 2.446206 2.789068 2.382281 1.390959 0.000000 31 C 1.395753 2.380231 2.720940 2.394888 1.385307 32 H 5.322160 5.235334 5.893385 6.575822 6.640711 33 H 3.203521 3.914018 4.292871 4.106551 3.420408 34 H 3.190262 3.604315 4.990018 5.874319 5.631864 35 H 2.735673 4.005700 4.956769 5.016568 4.072256 36 H 7.256064 8.303399 9.583845 9.984186 9.138837 37 H 8.387637 9.223573 10.587859 11.210434 10.541780 38 H 10.115006 10.730212 12.116682 12.921703 12.424951 39 H 8.168872 8.246400 9.546615 10.663668 10.611400 40 H 5.885130 6.150564 7.503250 8.499890 8.316129 41 H 2.148959 1.082447 2.147681 3.406431 3.871392 42 H 3.912295 3.407706 2.148793 1.083690 2.164104 43 H 3.412942 3.872519 3.380127 2.164253 1.084006 44 H 2.832706 4.102609 5.060005 5.119767 4.167406 45 H 3.456023 4.446827 5.677331 6.128044 5.452515 46 H 3.353882 3.678637 4.785793 5.516506 5.306704 47 H 4.011809 4.711862 5.639468 5.989760 5.457466 48 H 2.672701 3.156533 3.920949 4.281675 3.934268 31 32 33 34 35 31 C 0.000000 32 H 6.048349 0.000000 33 H 2.899770 4.161694 0.000000 34 H 4.430200 5.223166 5.137743 0.000000 35 H 2.808578 7.086540 4.542158 3.497598 0.000000 36 H 7.775442 9.123127 8.243998 5.275518 5.189792 37 H 9.161892 9.200236 9.313687 5.752512 6.833391 38 H 11.069737 10.091525 11.059434 7.128252 8.954502 39 H 9.448973 8.014684 9.732493 5.020550 8.070617 40 H 7.106911 6.866223 7.686309 2.723760 5.607223 41 H 3.369496 5.012791 4.577582 3.166700 4.491284 42 H 3.388840 7.286753 4.868590 6.927980 6.021980 43 H 2.136412 7.391280 3.784644 6.553075 4.550594 44 H 2.902055 5.167349 2.615689 3.595828 2.499432 45 H 4.134898 4.659977 3.763221 2.467016 3.178149 46 H 4.313795 7.406827 6.304642 2.583032 3.060989 47 H 4.473093 8.595370 6.730313 3.855343 2.515871 48 H 3.144569 7.703079 5.700087 3.685475 2.476213 36 37 38 39 40 36 H 0.000000 37 H 2.232437 0.000000 38 H 4.673406 2.455542 0.000000 39 H 6.326518 4.958551 4.304899 0.000000 40 H 4.798013 4.300657 4.958143 2.472540 0.000000 41 H 8.233807 8.915118 10.219642 7.421151 5.480297 42 H 11.046739 12.293003 13.996471 11.650224 9.526957 43 H 9.629371 11.169146 13.155834 11.563782 9.228714 44 H 5.677730 6.952258 8.925399 8.145368 5.907705 45 H 4.775866 5.591860 7.346072 6.470393 4.371001 46 H 5.858381 6.828803 8.393205 6.340549 4.027086 47 H 5.455154 6.906439 8.792734 7.514388 5.158342 48 H 6.741555 8.081035 9.881197 8.051039 5.679992 41 42 43 44 45 41 H 0.000000 42 H 4.290817 0.000000 43 H 4.954935 2.522680 0.000000 44 H 4.575991 6.124239 4.632680 0.000000 45 H 4.499538 7.185397 6.118746 1.773091 0.000000 46 H 3.486786 6.478135 6.153471 4.708093 4.363129 47 H 4.858142 6.907810 6.057083 4.837048 4.882019 48 H 3.478706 5.182552 4.658191 4.429117 4.769260 46 47 48 46 H 0.000000 47 H 1.773024 0.000000 48 H 1.771928 1.770367 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): 0.2390427 0.0703199 0.0647438 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 3122.9640569907 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.020528 -0.004766 0.003941 Rot= 1.000000 0.000130 0.000215 -0.000512 Ang= 0.07 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 3.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2916 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2901 2409. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28944300 A.U. after 9 cycles NFock= 9 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 -0.000098920 0.000101550 0.000203577 2 9 0.000105524 0.000055517 -0.000044321 3 9 0.000146000 -0.000063088 -0.000070023 4 8 -0.000085745 -0.000472935 -0.000045625 5 7 0.000022434 0.000455200 0.000100426 6 7 0.000093515 -0.000021842 -0.000106297 7 7 0.000158714 0.000161787 -0.000160543 8 7 0.000173360 0.000063468 -0.000041187 9 7 0.000227717 -0.000192512 0.000144230 10 6 0.000101337 -0.000206485 0.000155678 11 6 -0.000226424 -0.000068913 -0.000129666 12 6 -0.000148590 -0.000002650 0.000212778 13 6 0.000207055 0.000098598 -0.000004050 14 6 -0.000495902 -0.000325987 -0.000170490 15 6 0.000086588 0.000090476 -0.000030029 16 6 0.000370905 -0.000076015 -0.000025214 17 6 -0.000115932 -0.000049877 -0.000054577 18 6 -0.000066510 0.000124625 -0.000052136 19 6 -0.000396415 0.000360283 -0.000232567 20 6 -0.000067007 0.000040579 -0.000019631 21 6 -0.000130773 0.000066871 0.000185586 22 6 -0.000072584 -0.000033943 0.000277499 23 6 0.000070091 -0.000073534 -0.000047904 24 6 0.000232060 -0.000082252 -0.000151712 25 6 0.000148305 -0.000054672 -0.000049450 26 6 -0.000060804 0.000058886 0.000147111 27 6 -0.000029500 0.000086160 -0.000038567 28 6 -0.000036109 -0.000001448 0.000078646 29 6 -0.000142343 0.000085621 0.000108548 30 6 -0.000033301 0.000050535 -0.000098283 31 6 -0.000005946 -0.000305668 -0.000130615 32 1 -0.000020532 0.000009830 0.000002055 33 1 -0.000072567 -0.000034569 0.000243765 34 1 0.000010077 0.000243010 0.000029619 35 1 0.000050755 -0.000083184 0.000046762 36 1 -0.000015075 -0.000037158 -0.000016232 37 1 0.000077107 -0.000061055 -0.000018222 38 1 -0.000051944 0.000028239 -0.000043762 39 1 -0.000025490 0.000011926 -0.000043292 40 1 0.000018601 -0.000011669 0.000009508 41 1 0.000044946 -0.000056042 -0.000023290 42 1 -0.000010923 0.000007702 -0.000018565 43 1 0.000049620 -0.000007044 -0.000006687 44 1 0.000190468 -0.000086092 0.000049747 45 1 -0.000143704 0.000127669 -0.000089096 46 1 -0.000037997 -0.000041739 -0.000002290 47 1 0.000019295 0.000081231 -0.000015991 48 1 -0.000013437 0.000040610 -0.000015222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495902 RMS 0.000138099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435466 RMS 0.000090179 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= -2.97D-05 DEPred=-4.78D-06 R= 6.22D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 7.8276D-01 1.4129D-01 Trust test= 6.22D+00 RLast= 4.71D-02 DXMaxT set to 4.65D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00025 0.00382 0.00482 0.00684 0.00798 Eigenvalues --- 0.00932 0.01197 0.01270 0.01529 0.01567 Eigenvalues --- 0.01688 0.01807 0.01832 0.01936 0.02048 Eigenvalues --- 0.02057 0.02097 0.02124 0.02133 0.02156 Eigenvalues --- 0.02173 0.02174 0.02189 0.02203 0.02209 Eigenvalues --- 0.02218 0.02229 0.02235 0.02243 0.02256 Eigenvalues --- 0.02258 0.02272 0.02402 0.02449 0.02498 Eigenvalues --- 0.02750 0.03073 0.04103 0.04459 0.05015 Eigenvalues --- 0.05089 0.05393 0.05583 0.05629 0.05736 Eigenvalues --- 0.05915 0.07080 0.08047 0.09673 0.12601 Eigenvalues --- 0.15715 0.15877 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16017 0.16091 0.16194 0.17433 Eigenvalues --- 0.18381 0.18987 0.20328 0.22009 0.22348 Eigenvalues --- 0.22487 0.22899 0.23375 0.23518 0.23811 Eigenvalues --- 0.23865 0.24511 0.24658 0.24959 0.24972 Eigenvalues --- 0.25001 0.25008 0.25183 0.25521 0.26212 Eigenvalues --- 0.27668 0.28256 0.29544 0.29708 0.30047 Eigenvalues --- 0.31039 0.33483 0.34340 0.34367 0.34487 Eigenvalues --- 0.34550 0.34671 0.34729 0.35087 0.35278 Eigenvalues --- 0.35395 0.35435 0.35486 0.35530 0.35572 Eigenvalues --- 0.35709 0.35732 0.35946 0.36359 0.37000 Eigenvalues --- 0.38562 0.40206 0.41441 0.41767 0.42275 Eigenvalues --- 0.43133 0.43412 0.44665 0.45165 0.46001 Eigenvalues --- 0.46678 0.46688 0.46893 0.47075 0.47229 Eigenvalues --- 0.47662 0.48034 0.49077 0.49909 0.51753 Eigenvalues --- 0.52961 0.53540 0.53643 0.57545 0.58671 Eigenvalues --- 0.62899 0.66222 1.22270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.08124789D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96218 1.45106 -2.00000 0.02366 0.16939 RFO-DIIS coefs: 0.20753 0.13234 -0.01112 0.09220 -0.02724 Iteration 1 RMS(Cart)= 0.06239004 RMS(Int)= 0.00189210 Iteration 2 RMS(Cart)= 0.00306620 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00001061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29114 0.00020 0.00125 -0.00002 0.00123 3.29237 R2 3.23618 -0.00012 -0.00049 0.00043 -0.00006 3.23611 R3 2.56956 -0.00009 -0.00018 0.00156 0.00137 2.57094 R4 2.54723 0.00017 0.00001 -0.00111 -0.00110 2.54614 R5 2.66484 0.00006 0.00003 -0.00106 -0.00103 2.66381 R6 1.84171 -0.00009 -0.00042 -0.00069 -0.00111 1.84061 R7 2.56782 0.00005 0.00044 -0.00085 -0.00041 2.56741 R8 2.54949 -0.00013 -0.00030 0.00076 0.00047 2.54995 R9 2.73336 0.00021 0.00045 -0.00127 -0.00082 2.73253 R10 2.50678 -0.00005 -0.00011 0.00032 0.00021 2.50698 R11 2.56838 0.00022 0.00040 0.00026 0.00065 2.56903 R12 2.50069 0.00024 0.00073 -0.00104 -0.00031 2.50038 R13 2.47064 -0.00003 -0.00012 0.00040 0.00028 2.47092 R14 2.60581 0.00003 0.00016 -0.00031 -0.00015 2.60566 R15 2.20943 0.00032 0.00031 0.00009 0.00039 2.20983 R16 2.04377 -0.00002 0.00005 -0.00015 -0.00011 2.04367 R17 2.04471 -0.00008 -0.00032 -0.00024 -0.00056 2.04414 R18 2.92831 0.00044 0.00139 0.00156 0.00295 2.93126 R19 2.06407 -0.00021 -0.00077 -0.00027 -0.00103 2.06303 R20 2.06473 -0.00013 -0.00047 0.00027 -0.00019 2.06453 R21 2.95304 0.00015 0.00116 0.00270 0.00387 2.95691 R22 2.87204 0.00007 0.00085 -0.00070 0.00015 2.87219 R23 2.88847 -0.00010 -0.00018 -0.00083 -0.00102 2.88745 R24 2.83477 -0.00004 0.00050 -0.00011 0.00039 2.83515 R25 2.06798 -0.00010 -0.00050 0.00022 -0.00028 2.06770 R26 2.06480 -0.00001 0.00004 -0.00018 -0.00014 2.06466 R27 2.06407 -0.00006 -0.00042 -0.00004 -0.00046 2.06361 R28 2.06547 0.00003 0.00017 -0.00007 0.00010 2.06557 R29 2.59904 0.00005 -0.00004 0.00005 0.00001 2.59905 R30 2.04179 -0.00000 0.00009 -0.00009 0.00000 2.04179 R31 2.76564 0.00002 -0.00015 0.00048 0.00033 2.76597 R32 2.69081 -0.00024 -0.00092 -0.00011 -0.00103 2.68978 R33 2.65349 0.00017 0.00064 -0.00004 0.00060 2.65409 R34 2.65218 0.00021 0.00099 0.00015 0.00115 2.65333 R35 2.61425 -0.00003 -0.00038 0.00012 -0.00027 2.61398 R36 2.05135 -0.00009 -0.00033 -0.00006 -0.00039 2.05096 R37 2.65405 0.00016 0.00087 0.00002 0.00089 2.65494 R38 2.04985 -0.00003 -0.00003 -0.00006 -0.00009 2.04976 R39 2.65157 0.00014 0.00055 -0.00002 0.00054 2.65211 R40 2.61699 -0.00006 -0.00044 0.00007 -0.00037 2.61662 R41 2.05009 -0.00001 0.00012 -0.00003 0.00009 2.05018 R42 2.04950 -0.00001 -0.00001 -0.00004 -0.00006 2.04944 R43 2.63766 0.00008 0.00035 -0.00015 0.00021 2.63786 R44 2.63759 -0.00004 -0.00014 -0.00085 -0.00099 2.63660 R45 2.62024 -0.00001 0.00021 0.00017 0.00038 2.62062 R46 2.04553 0.00006 0.00010 0.00018 0.00028 2.04581 R47 2.62008 0.00007 0.00036 0.00042 0.00078 2.62086 R48 2.62853 -0.00013 -0.00040 -0.00023 -0.00063 2.62790 R49 2.04788 0.00002 0.00009 0.00012 0.00021 2.04808 R50 2.61785 0.00004 0.00008 -0.00017 -0.00009 2.61776 R51 2.04847 -0.00004 -0.00015 -0.00004 -0.00019 2.04829 A1 1.56003 -0.00002 0.00027 -0.00018 0.00009 1.56012 A2 1.85724 -0.00018 -0.00114 -0.00002 -0.00116 1.85609 A3 1.91468 0.00008 -0.00052 0.00081 0.00027 1.91495 A4 2.11917 0.00005 -0.00074 0.00415 0.00335 2.12252 A5 2.24618 -0.00013 0.00097 -0.00594 -0.00500 2.24118 A6 1.77589 0.00002 0.00144 -0.00145 0.00001 1.77589 A7 1.77940 -0.00007 0.00109 -0.00098 0.00011 1.77951 A8 1.95412 -0.00013 -0.00068 0.00004 -0.00064 1.95348 A9 2.02225 -0.00002 -0.00166 0.00145 -0.00021 2.02204 A10 2.11377 0.00001 0.00083 -0.00069 0.00014 2.11392 A11 2.14713 0.00000 0.00083 -0.00078 0.00005 2.14718 A12 1.93252 -0.00002 -0.00037 0.00018 -0.00018 1.93235 A13 2.13879 -0.00015 -0.00093 -0.00291 -0.00385 2.13494 A14 2.21175 0.00017 0.00128 0.00276 0.00403 2.21579 A15 1.96416 0.00012 -0.00131 0.00148 0.00017 1.96433 A16 1.88567 -0.00014 0.00094 -0.00632 -0.00539 1.88028 A17 1.87591 0.00005 0.00065 0.00795 0.00859 1.88450 A18 1.93416 0.00009 0.00041 -0.00050 -0.00011 1.93405 A19 1.90826 -0.00008 0.00066 -0.00175 -0.00109 1.90717 A20 1.89354 -0.00004 -0.00135 -0.00070 -0.00205 1.89150 A21 1.91235 0.00002 0.00074 0.00159 0.00233 1.91469 A22 1.92901 -0.00011 -0.00139 -0.00172 -0.00310 1.92590 A23 1.86576 -0.00002 0.00022 -0.00107 -0.00086 1.86490 A24 1.90594 0.00002 0.00037 -0.00040 -0.00003 1.90591 A25 1.92195 0.00014 -0.00044 0.00273 0.00229 1.92425 A26 1.92860 -0.00004 0.00049 -0.00109 -0.00061 1.92799 A27 1.93935 -0.00004 -0.00082 -0.00041 -0.00122 1.93813 A28 1.92750 -0.00026 -0.00106 -0.00452 -0.00557 1.92193 A29 1.88020 0.00013 0.00110 0.00031 0.00141 1.88161 A30 1.92142 0.00025 0.00176 0.00269 0.00444 1.92587 A31 1.90495 -0.00010 -0.00068 0.00091 0.00022 1.90517 A32 1.88914 0.00003 -0.00031 0.00106 0.00074 1.88988 A33 1.92453 0.00009 0.00025 0.00050 0.00076 1.92529 A34 1.93275 -0.00006 -0.00060 -0.00009 -0.00069 1.93206 A35 1.93245 -0.00005 0.00006 -0.00073 -0.00066 1.93179 A36 1.89339 -0.00000 0.00017 0.00017 0.00034 1.89373 A37 1.89073 0.00001 0.00038 -0.00014 0.00024 1.89097 A38 1.88878 0.00002 -0.00025 0.00029 0.00004 1.88882 A39 1.98751 0.00005 -0.00010 0.00007 -0.00004 1.98747 A40 2.14276 -0.00006 -0.00076 0.00192 0.00115 2.14391 A41 2.15291 0.00001 0.00086 -0.00198 -0.00113 2.15179 A42 1.93213 -0.00001 -0.00061 0.00011 -0.00050 1.93162 A43 2.10135 0.00000 0.00040 -0.00005 0.00035 2.10170 A44 2.24957 0.00001 0.00022 -0.00009 0.00013 2.24970 A45 1.99096 0.00011 0.00112 -0.00003 0.00109 1.99204 A46 2.08869 -0.00008 -0.00064 -0.00025 -0.00088 2.08781 A47 2.20351 -0.00002 -0.00049 0.00029 -0.00020 2.20331 A48 2.11574 -0.00001 -0.00040 0.00023 -0.00017 2.11556 A49 2.09704 -0.00007 -0.00037 -0.00016 -0.00053 2.09650 A50 2.07041 0.00007 0.00077 -0.00007 0.00071 2.07112 A51 2.11139 -0.00004 -0.00042 0.00010 -0.00032 2.11107 A52 2.09697 0.00004 0.00045 -0.00032 0.00013 2.09710 A53 2.07478 -0.00000 -0.00003 0.00022 0.00019 2.07497 A54 2.09259 -0.00010 -0.00068 -0.00008 -0.00075 2.09184 A55 2.10026 -0.00002 -0.00044 0.00022 -0.00022 2.10004 A56 2.09032 0.00012 0.00111 -0.00014 0.00097 2.09129 A57 2.09681 -0.00012 -0.00069 -0.00021 -0.00090 2.09591 A58 2.09802 -0.00007 -0.00071 0.00018 -0.00053 2.09749 A59 2.08835 0.00020 0.00140 0.00003 0.00143 2.08979 A60 2.09304 -0.00013 -0.00098 0.00004 -0.00094 2.09210 A61 2.09015 0.00012 0.00107 -0.00033 0.00075 2.09090 A62 2.09999 0.00002 -0.00010 0.00029 0.00019 2.10019 A63 2.11058 0.00000 -0.00010 -0.00002 -0.00013 2.11045 A64 2.08062 0.00002 0.00044 -0.00063 -0.00019 2.08042 A65 2.09197 -0.00002 -0.00033 0.00066 0.00032 2.09230 A66 2.10502 -0.00011 0.00058 -0.00009 0.00049 2.10551 A67 2.13572 0.00024 0.00007 0.00018 0.00025 2.13597 A68 2.04211 -0.00012 -0.00062 -0.00006 -0.00068 2.04143 A69 2.09256 0.00006 0.00040 0.00004 0.00045 2.09301 A70 2.08953 0.00001 -0.00002 -0.00020 -0.00022 2.08931 A71 2.10109 -0.00007 -0.00039 0.00016 -0.00023 2.10086 A72 2.06928 -0.00003 0.00004 0.00036 0.00039 2.06968 A73 2.07476 0.00005 0.00034 0.00014 0.00049 2.07525 A74 2.13914 -0.00003 -0.00038 -0.00050 -0.00088 2.13826 A75 2.06165 0.00001 0.00022 0.00048 0.00070 2.06235 A76 2.10135 0.00000 -0.00016 -0.00076 -0.00091 2.10043 A77 2.12019 -0.00002 -0.00006 0.00027 0.00021 2.12040 A78 2.08089 -0.00002 -0.00019 -0.00065 -0.00084 2.08004 A79 2.11999 -0.00002 -0.00006 0.00042 0.00036 2.12035 A80 2.08230 0.00004 0.00025 0.00023 0.00048 2.08278 A81 2.07909 -0.00002 -0.00036 -0.00071 -0.00108 2.07801 A82 2.05392 -0.00009 -0.00024 -0.00000 -0.00024 2.05367 A83 2.15001 0.00010 0.00057 0.00068 0.00126 2.15127 A84 3.14002 0.00013 0.00072 0.00598 0.00670 3.14672 A85 3.14060 0.00008 0.00047 0.00091 0.00138 3.14198 D1 0.00147 -0.00008 -0.00161 -0.00064 -0.00225 -0.00078 D2 3.14004 -0.00005 0.00212 0.00545 0.00755 -3.13559 D3 0.00305 0.00008 0.00170 0.00040 0.00209 0.00514 D4 -3.12209 0.00004 0.00104 0.00242 0.00345 -3.11864 D5 1.26163 -0.00018 -0.00889 -0.00932 -0.01822 1.24341 D6 -0.83949 -0.00015 -0.00895 -0.00877 -0.01772 -0.85720 D7 -2.93918 -0.00003 -0.00888 -0.00581 -0.01469 -2.95387 D8 0.00705 -0.00002 0.00107 -0.00154 -0.00047 0.00659 D9 3.07038 -0.00008 -0.00220 -0.01400 -0.01631 3.05408 D10 -0.00884 0.00003 -0.00097 0.00123 0.00026 -0.00858 D11 -3.13498 0.00009 0.00033 -0.00071 -0.00036 -3.13534 D12 -3.06484 0.00008 0.00280 0.01424 0.01697 -3.04787 D13 0.09220 0.00014 0.00410 0.01229 0.01635 0.10855 D14 -1.45743 0.00018 0.00149 0.07042 0.07192 -1.38551 D15 2.68467 0.00009 0.00120 0.07452 0.07572 2.76039 D16 0.64452 0.00019 0.00199 0.07445 0.07643 0.72096 D17 1.58971 0.00013 -0.00261 0.05585 0.05325 1.64296 D18 -0.55137 0.00003 -0.00290 0.05995 0.05704 -0.49433 D19 -2.59152 0.00013 -0.00211 0.05988 0.05776 -2.53376 D20 -0.00333 0.00001 -0.00086 0.00143 0.00055 -0.00278 D21 3.12967 -0.00000 -0.00061 -0.00073 -0.00134 3.12833 D22 -0.00169 0.00000 0.00031 -0.00073 -0.00040 -0.00209 D23 -3.13451 0.00002 0.00006 0.00147 0.00153 -3.13298 D24 0.00622 -0.00002 0.00041 -0.00033 0.00007 0.00628 D25 3.13156 -0.00009 -0.00098 0.00165 0.00064 3.13220 D26 -0.00558 0.00005 0.00104 0.00070 0.00174 -0.00384 D27 3.13905 0.00002 -0.00266 -0.00544 -0.00811 3.13094 D28 0.00808 0.00001 0.00032 -0.00039 -0.00007 0.00801 D29 -3.14131 -0.00000 0.00023 0.00108 0.00131 -3.14000 D30 1.11417 0.00014 0.00285 0.06497 0.06783 1.18200 D31 -3.05391 0.00002 0.00184 0.06360 0.06544 -2.98847 D32 -0.93328 0.00007 0.00240 0.06372 0.06612 -0.86716 D33 -3.05543 0.00010 0.00343 0.05751 0.06094 -2.99449 D34 -0.94033 -0.00001 0.00242 0.05614 0.05856 -0.88177 D35 1.18030 0.00004 0.00297 0.05626 0.05923 1.23953 D36 -0.96906 0.00005 0.00244 0.05522 0.05766 -0.91140 D37 1.14604 -0.00006 0.00143 0.05385 0.05527 1.20131 D38 -3.01651 -0.00001 0.00198 0.05397 0.05595 -2.96057 D39 -1.00688 -0.00007 -0.00129 0.01261 0.01132 -0.99556 D40 1.13063 0.00004 -0.00034 0.01261 0.01227 1.14291 D41 -3.09270 -0.00000 -0.00066 0.01154 0.01088 -3.08182 D42 -3.11183 -0.00004 -0.00157 0.01197 0.01039 -3.10144 D43 -0.97431 0.00007 -0.00062 0.01197 0.01135 -0.96297 D44 1.08553 0.00003 -0.00094 0.01090 0.00995 1.09549 D45 1.05476 -0.00019 -0.00158 0.00953 0.00795 1.06271 D46 -3.09091 -0.00008 -0.00063 0.00953 0.00891 -3.08201 D47 -1.03106 -0.00013 -0.00094 0.00845 0.00751 -1.02355 D48 0.00442 -0.00010 -0.00084 0.00803 0.00719 0.01160 D49 -3.10853 -0.00013 -0.00223 0.00669 0.00446 -3.10407 D50 2.08058 -0.00002 -0.00006 0.01081 0.01075 2.09133 D51 -1.03237 -0.00005 -0.00145 0.00947 0.00802 -1.02435 D52 -2.09553 0.00007 0.00042 0.01139 0.01181 -2.08372 D53 1.07471 0.00004 -0.00097 0.01005 0.00908 1.08379 D54 1.01456 -0.00006 0.00201 0.00160 0.00360 1.01816 D55 3.11032 -0.00005 0.00199 0.00209 0.00408 3.11440 D56 -1.07769 -0.00010 0.00133 0.00192 0.00325 -1.07445 D57 -1.12646 0.00012 0.00268 0.00576 0.00844 -1.11802 D58 0.96930 0.00014 0.00267 0.00625 0.00892 0.97822 D59 3.06447 0.00009 0.00201 0.00608 0.00808 3.07255 D60 3.08555 0.00001 0.00243 0.00231 0.00474 3.09029 D61 -1.10187 0.00002 0.00242 0.00280 0.00521 -1.09666 D62 0.99330 -0.00003 0.00175 0.00263 0.00438 0.99768 D63 2.26153 0.00005 0.00458 -0.02140 -0.01681 2.24472 D64 -0.88336 0.00008 0.00862 -0.01472 -0.00609 -0.88946 D65 -1.87367 -0.00001 0.00404 -0.02315 -0.01912 -1.89279 D66 1.26462 0.00002 0.00808 -0.01648 -0.00840 1.25622 D67 0.20717 0.00003 0.00404 -0.01984 -0.01580 0.19137 D68 -2.93772 0.00006 0.00809 -0.01316 -0.00508 -2.94280 D69 -0.00687 -0.00008 -0.00152 -0.00010 -0.00162 -0.00849 D70 -3.14007 -0.00006 -0.00142 -0.00168 -0.00310 3.14002 D71 3.11650 -0.00003 -0.00079 -0.00234 -0.00313 3.11337 D72 -0.01670 -0.00001 -0.00069 -0.00392 -0.00461 -0.02130 D73 3.01007 0.00001 -0.00132 0.00196 0.00065 3.01072 D74 -0.13235 0.00001 -0.00069 0.00314 0.00245 -0.12989 D75 -0.14034 -0.00001 -0.00142 0.00362 0.00221 -0.13814 D76 3.00043 -0.00001 -0.00079 0.00480 0.00401 3.00444 D77 3.13633 0.00001 0.00058 0.00167 0.00226 3.13859 D78 -0.01650 0.00002 0.00098 0.00159 0.00257 -0.01393 D79 -0.00445 0.00000 -0.00003 0.00051 0.00048 -0.00398 D80 3.12591 0.00001 0.00036 0.00043 0.00079 3.12669 D81 -3.13772 -0.00001 -0.00082 -0.00193 -0.00275 -3.14047 D82 -0.00239 -0.00001 -0.00044 -0.00136 -0.00181 -0.00420 D83 0.00307 -0.00000 -0.00021 -0.00078 -0.00099 0.00208 D84 3.13840 -0.00000 0.00017 -0.00022 -0.00005 3.13835 D85 0.00269 0.00000 0.00030 0.00015 0.00046 0.00315 D86 3.13924 0.00000 0.00016 0.00001 0.00017 3.13942 D87 -3.12781 -0.00001 -0.00009 0.00024 0.00015 -3.12766 D88 0.00874 -0.00001 -0.00022 0.00009 -0.00013 0.00861 D89 3.14062 -0.00001 -0.00033 -0.00056 -0.00089 3.13973 D90 0.00051 -0.00001 -0.00033 -0.00056 -0.00090 -0.00039 D91 0.00404 -0.00001 -0.00019 -0.00041 -0.00060 0.00344 D92 -3.13607 -0.00001 -0.00019 -0.00042 -0.00061 -3.13668 D93 3.14120 0.00001 0.00009 0.00029 0.00039 3.14159 D94 0.00163 0.00001 0.00009 -0.00003 0.00006 0.00170 D95 -0.00187 0.00001 0.00010 0.00030 0.00040 -0.00147 D96 -3.14144 0.00001 0.00010 -0.00002 0.00007 -3.14137 D97 0.00005 -0.00000 0.00018 0.00038 0.00055 0.00060 D98 -3.13524 -0.00000 -0.00021 -0.00018 -0.00039 -3.13563 D99 3.13961 0.00000 0.00018 0.00070 0.00088 3.14049 D100 0.00432 -0.00000 -0.00020 0.00014 -0.00006 0.00425 D101 -3.11866 -0.00000 -0.00014 -0.00329 -0.00344 -3.12210 D102 0.02018 0.00000 0.00008 -0.00295 -0.00286 0.01732 D103 -0.00422 0.00003 0.00119 -0.00202 -0.00084 -0.00506 D104 3.13462 0.00003 0.00141 -0.00167 -0.00026 3.13436 D105 -0.00273 0.00006 0.00094 0.00522 0.00616 0.00343 D106 3.11870 -0.00001 -0.00053 0.00320 0.00266 3.12136 D107 -3.11665 0.00004 -0.00043 0.00393 0.00350 -3.11315 D108 0.00478 -0.00004 -0.00190 0.00190 0.00001 0.00478 D109 -3.14158 -0.00001 -0.00059 0.00084 0.00025 -3.14133 D110 0.00085 -0.00000 0.00012 0.00040 0.00052 0.00138 D111 0.00279 -0.00001 -0.00082 0.00049 -0.00033 0.00246 D112 -3.13797 -0.00001 -0.00011 0.00005 -0.00006 -3.13802 D113 -3.13850 -0.00001 -0.00009 0.00101 0.00092 -3.13758 D114 0.00037 -0.00001 0.00028 -0.00037 -0.00009 0.00028 D115 0.00225 -0.00001 -0.00080 0.00145 0.00065 0.00290 D116 3.14112 -0.00001 -0.00044 0.00007 -0.00036 3.14076 D117 -0.00179 0.00000 0.00014 -0.00158 -0.00145 -0.00324 D118 3.13602 -0.00001 0.00015 -0.00216 -0.00201 3.13401 D119 -3.14063 -0.00000 -0.00024 -0.00019 -0.00043 -3.14105 D120 -0.00282 -0.00002 -0.00022 -0.00077 -0.00099 -0.00381 D121 3.11992 -0.00005 -0.00020 -0.00209 -0.00230 3.11762 D122 -0.00178 0.00002 0.00125 -0.00009 0.00116 -0.00062 D123 -0.01797 -0.00004 -0.00022 -0.00153 -0.00175 -0.01972 D124 -3.13967 0.00004 0.00124 0.00047 0.00171 -3.13796 Item Value Threshold Converged? Maximum Force 0.000435 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.505327 0.000006 NO RMS Displacement 0.063388 0.000004 NO Predicted change in Energy=-7.613276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884319 8.148530 6.748007 2 9 0 -1.843934 10.909017 2.963141 3 9 0 2.408089 9.372121 -0.040353 4 8 0 1.170821 8.344085 4.474957 5 7 0 1.081854 11.279310 4.963316 6 7 0 2.346159 11.045499 5.402294 7 7 0 2.267542 12.937620 4.139437 8 7 0 -0.472934 7.298684 6.519745 9 7 0 3.569435 3.961467 12.062966 10 6 0 3.007405 12.070029 4.879741 11 6 0 1.060519 12.400589 4.212918 12 6 0 0.009455 10.340174 5.205980 13 6 0 0.035470 9.140626 4.222872 14 6 0 -1.270915 8.298597 4.403762 15 6 0 -1.263364 7.071564 3.493245 16 6 0 -1.422836 7.883336 5.837419 17 6 0 -2.144804 7.422606 8.111360 18 6 0 -0.859309 7.032634 7.816347 19 6 0 2.810647 4.486210 11.344387 20 6 0 0.078599 6.380385 8.731379 21 6 0 -0.219002 6.233716 10.096115 22 6 0 0.669775 5.613248 10.955475 23 6 0 1.891451 5.123483 10.464076 24 6 0 2.201956 5.266833 9.102947 25 6 0 1.303056 5.887820 8.252285 26 6 0 0.154177 9.636397 2.791016 27 6 0 1.241932 9.266747 1.998126 28 6 0 1.347262 9.746404 0.701219 29 6 0 0.404323 10.595646 0.141624 30 6 0 -0.681816 10.976005 0.922304 31 6 0 -0.784308 10.494677 2.217203 32 1 0 4.067656 12.196828 5.051060 33 1 0 0.151890 12.779180 3.764400 34 1 0 1.006279 7.892561 5.322154 35 1 0 -2.119585 8.936660 4.139451 36 1 0 -2.693029 7.309179 9.035481 37 1 0 -1.152434 6.617869 10.494927 38 1 0 0.430352 5.507286 12.008089 39 1 0 3.144967 4.888825 8.722330 40 1 0 1.540393 5.993748 7.199372 41 1 0 2.000358 8.607746 2.401267 42 1 0 0.522010 10.950133 -0.875779 43 1 0 -1.446690 11.643021 0.541629 44 1 0 -0.933458 10.884899 5.128414 45 1 0 0.110328 9.970242 6.228985 46 1 0 -0.392904 6.446566 3.706294 47 1 0 -2.164586 6.473576 3.643914 48 1 0 -1.223293 7.370632 2.442664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.798739 0.000000 3 F 8.694170 5.427958 0.000000 4 O 4.652866 4.237123 4.793299 0.000000 5 N 5.358865 3.563432 5.516609 2.976904 0.000000 6 N 6.128726 4.850255 5.694422 3.088530 1.358616 7 N 7.502113 4.733196 5.495743 4.734548 2.198778 8 N 2.566928 5.250102 7.458842 2.824173 4.548101 9 N 9.350467 12.664116 13.308427 9.085074 10.494948 10 C 7.319904 5.343856 5.643157 4.173674 2.083259 11 C 6.329963 3.496080 5.392392 4.066456 1.349377 12 C 3.943993 2.964618 5.849323 2.422300 1.445995 13 C 3.985691 2.871635 4.884465 1.409626 2.493421 14 C 2.849751 3.036121 5.868363 2.443197 3.838394 15 C 3.792206 3.917157 5.590925 2.916903 5.036495 16 C 1.742249 4.194466 7.172216 2.965746 4.309312 17 C 1.712478 6.224929 9.538337 5.006588 5.932594 18 C 2.547006 6.288834 8.824785 4.123860 5.471943 19 C 8.183638 11.539621 12.395422 8.047440 9.479083 20 C 3.979822 7.581372 9.556165 4.813127 6.261332 21 C 4.688310 8.682059 10.931568 6.163009 7.314087 22 C 6.063170 9.911675 11.749856 7.050222 8.257121 23 C 6.765209 10.182805 11.342878 6.838211 8.295060 24 C 6.302390 9.268262 10.024760 5.652522 7.385192 25 C 4.990769 7.942984 9.062521 4.507652 6.319368 26 C 5.206149 2.375213 3.628582 2.353571 2.877262 27 C 6.390441 3.626414 2.350834 2.644060 3.587253 28 C 7.551366 4.080649 1.347357 4.029731 4.537148 29 C 7.774821 3.621302 2.354826 4.943159 4.916824 30 C 6.839916 2.349473 3.612017 4.793810 4.419536 31 C 5.517485 1.360481 4.067934 3.680357 3.411648 32 H 8.221819 6.400372 6.054388 4.854604 3.124828 33 H 6.289944 2.850060 5.583424 4.605777 2.133504 34 H 4.151546 4.773642 5.736781 0.974007 3.406545 35 H 2.830288 2.312981 6.177397 3.360131 4.051663 36 H 2.444103 7.110071 10.613572 6.066197 6.825996 37 H 4.402472 8.695971 11.456673 6.679624 7.570984 38 H 6.755123 10.777855 12.806770 8.083551 9.130693 39 H 7.132736 9.710824 9.870540 5.820331 7.695773 40 H 4.942155 7.318414 8.036163 3.617057 5.757375 41 H 6.554777 4.515543 2.590757 2.248964 3.813791 42 H 8.807620 4.509622 2.597182 5.986888 5.875101 43 H 7.266180 2.561305 4.511653 5.762413 5.106577 44 H 3.730504 2.349033 6.338028 3.363144 2.060170 45 H 3.543435 3.919972 6.703884 2.616419 2.063842 46 H 4.284373 4.750919 5.517409 2.576171 5.206768 47 H 3.599845 4.498823 6.548644 3.913358 5.947712 48 H 4.679755 3.629911 4.833040 3.287796 5.190872 6 7 8 9 10 6 N 0.000000 7 N 2.276205 0.000000 8 N 4.820229 6.706242 0.000000 9 N 9.800228 12.043611 7.629224 0.000000 10 C 1.326638 1.359471 6.129283 10.847275 0.000000 11 C 2.214442 1.323143 5.805374 11.795622 2.084296 12 C 2.448716 3.603221 3.348035 10.018963 3.476569 13 C 3.218519 4.405255 2.987783 10.038907 4.224367 14 C 4.650351 5.840470 2.472647 10.045052 5.723135 15 C 5.697832 6.877171 3.136250 10.318370 6.719114 16 C 4.939022 6.484430 1.307555 8.891640 6.170299 17 C 6.374414 8.103108 2.311654 7.761907 7.654225 18 C 5.675012 7.626646 1.378856 6.861459 6.996462 19 C 8.862759 11.119020 6.478355 1.169389 9.967179 20 C 6.163434 8.299080 2.457394 5.397831 7.468940 21 C 7.194808 9.306301 3.740194 4.835688 8.466569 22 C 7.947166 10.132012 4.880797 3.516098 9.168919 23 C 7.803760 10.059982 5.087196 2.592752 8.982463 24 C 6.863571 9.136832 4.237498 3.512220 8.047838 25 C 5.984326 8.218602 2.854185 4.834108 7.245589 26 C 3.689055 4.145193 4.445402 11.394643 4.292581 27 C 3.996453 4.371773 5.221023 11.613107 4.390785 28 C 4.978509 4.780389 6.569604 12.941903 5.061162 29 C 5.625633 4.993891 7.233255 14.005308 5.603535 30 C 5.407751 4.785038 6.700573 13.834422 5.519832 31 C 4.499782 4.356230 5.368724 12.592735 4.893662 32 H 2.100589 2.149473 6.838553 10.827568 1.081462 33 H 3.240858 2.154470 6.165887 12.581648 3.146561 34 H 3.426765 5.333125 1.993737 8.213514 4.653114 35 H 5.097534 5.937556 3.325692 10.949867 6.054095 36 H 7.249383 8.958676 3.355273 7.719540 8.510630 37 H 7.601248 9.593109 4.089902 5.640148 8.863443 38 H 8.830552 10.977286 5.843539 3.499487 10.026173 39 H 7.040268 9.303542 4.873193 3.492851 8.145803 40 H 5.422078 7.622946 2.493639 5.648161 6.667383 41 H 3.881802 4.673375 4.979225 10.835051 4.375430 42 H 6.538411 5.670043 8.307634 15.017968 6.368467 43 H 6.194255 5.330641 7.453813 14.727830 6.232216 44 H 3.294950 3.929140 3.874123 10.784154 4.122715 45 H 2.615060 4.221981 2.749901 9.061243 3.823954 46 H 5.615075 7.028469 2.940751 9.576523 6.675509 47 H 6.658919 7.853227 3.436989 10.491431 7.719913 48 H 5.916506 6.786481 4.146180 11.275764 6.776613 11 12 13 14 15 11 C 0.000000 12 C 2.517185 0.000000 13 C 3.417336 1.551158 0.000000 14 C 4.722112 2.539869 1.564729 0.000000 15 C 5.858060 3.903503 2.549577 1.527975 0.000000 16 C 5.404779 2.913113 2.512807 1.500298 2.485872 17 C 7.088883 4.646964 4.777607 3.908622 4.714568 18 C 6.744285 4.302161 4.261141 3.663034 4.342117 19 C 10.796212 8.932838 8.948808 8.908743 9.215315 20 C 7.591015 5.302183 5.286532 4.922295 5.451296 21 C 8.618555 6.389726 6.558190 6.145985 6.737252 22 C 9.575111 7.472386 7.627102 7.341820 7.845291 23 C 9.629314 7.642208 7.650799 7.537195 7.895591 24 C 8.723860 6.762558 6.596594 6.582914 6.836245 25 C 7.667559 5.547686 5.331386 5.219990 5.534999 26 C 3.237904 2.519583 1.519899 2.534077 3.013456 27 C 3.841768 3.600218 2.533960 3.610928 3.651126 28 C 4.411231 4.736577 3.806548 4.760234 4.665356 29 C 4.501539 5.086147 4.348532 5.123347 5.141372 30 C 3.986642 4.385432 3.844069 4.431265 4.710902 31 C 3.319453 3.096243 2.555035 3.136973 3.684493 32 H 3.128398 4.465440 5.126869 6.641953 7.557439 33 H 1.081714 2.836757 3.669172 4.744342 5.886709 34 H 4.642808 2.645366 1.925761 2.488759 3.028237 35 H 4.702900 2.764082 2.166293 1.094179 2.151576 36 H 7.954162 5.581705 5.827530 4.945117 5.728593 37 H 8.820467 6.571035 6.863970 6.319903 7.017242 38 H 10.424942 8.354798 8.600389 8.277168 8.821462 39 H 9.005905 7.205092 6.927619 7.055252 7.179210 40 H 7.084969 5.020836 4.585540 4.585980 4.770546 41 H 4.307092 3.851158 2.731848 3.847959 3.768840 42 H 5.318708 6.133723 5.432061 6.174041 6.108947 43 H 4.509808 5.057068 4.691517 5.111960 5.444618 44 H 2.666719 1.091709 2.191191 2.707020 4.162228 45 H 3.297572 1.092504 2.172178 2.834373 4.215879 46 H 6.149756 4.191793 2.776386 2.165037 1.092572 47 H 6.771599 4.702880 3.505509 2.169498 1.092013 48 H 5.800868 4.239547 2.808292 2.170090 1.093054 16 17 18 19 20 16 C 0.000000 17 C 2.429880 0.000000 18 C 2.226525 1.375358 0.000000 19 C 7.732369 6.605405 5.692092 0.000000 20 C 3.590010 2.532621 1.463688 4.228451 0.000000 21 C 4.723023 3.010220 2.499120 3.713588 1.404487 22 C 5.977192 4.391426 3.769202 2.450469 2.425818 23 C 6.325127 5.206975 4.268724 1.423371 2.805080 24 C 5.536143 4.952265 3.760949 2.450292 2.426254 25 C 4.152607 3.776661 2.485249 3.714625 1.404082 26 C 3.852372 6.204213 5.749843 10.331574 6.774602 27 C 4.873909 7.227896 6.577094 10.614471 7.417622 28 C 6.125767 8.514973 7.928339 11.961946 8.799037 29 C 6.567894 8.948907 8.555302 12.985280 9.573840 30 C 5.854236 8.151657 7.944149 12.764582 9.092832 31 C 4.509190 6.784517 6.583448 11.503516 7.752838 32 H 7.026385 8.411498 7.654456 10.031933 7.955396 33 H 5.544949 7.270747 7.103773 11.545498 8.100668 34 H 2.483181 4.234366 3.231237 7.150263 3.843186 35 H 2.116139 4.250771 4.328184 9.799224 5.696696 36 H 3.488645 1.080470 2.219300 6.602321 2.938887 37 H 4.833932 2.704402 2.726306 4.579471 2.163780 38 H 6.867102 5.048205 4.643341 2.673742 3.409232 39 H 6.176944 5.897034 4.631517 2.673771 3.409904 40 H 3.769109 4.056358 2.686729 4.589920 2.152528 41 H 4.904098 7.154865 6.323114 9.880436 6.980301 42 H 7.632477 10.016188 9.633686 14.012588 10.647849 43 H 6.494705 8.694831 8.632624 13.639810 9.853620 44 H 3.122749 4.727875 4.697918 9.674702 5.856301 45 H 2.618987 3.888368 3.476989 7.970800 4.376077 46 H 2.768892 4.840084 4.177744 8.511533 5.047590 47 H 2.710919 4.567179 4.407436 9.380823 5.560833 48 H 3.439047 5.743343 5.396591 10.189859 6.497957 21 22 23 24 25 21 C 0.000000 22 C 1.383259 0.000000 23 C 2.412887 1.404932 0.000000 24 C 2.789675 2.428877 1.403437 0.000000 25 C 2.415784 2.789924 2.412973 1.384656 0.000000 26 C 8.067340 9.116467 9.069750 7.945248 6.722887 27 C 8.769893 9.690693 9.447794 8.209716 7.108824 28 C 10.151661 11.076631 10.815772 9.559607 8.479930 29 C 10.886085 11.909414 11.777484 10.579841 9.420943 30 C 10.337422 11.456461 11.485605 10.384301 9.141004 31 C 8.975111 10.114352 10.199036 9.146672 7.874162 32 H 8.909922 9.473714 9.168905 8.241569 7.595685 33 H 9.114344 10.165154 10.320921 9.441303 8.304043 34 H 5.200363 6.086281 5.906834 4.755889 3.562685 35 H 6.811751 8.079838 8.404142 7.535226 6.158352 36 H 2.898685 4.227412 5.275945 5.304395 4.313045 37 H 1.085320 2.131153 3.391072 3.874899 3.404680 38 H 2.145928 1.084687 2.160113 3.411195 3.874594 39 H 3.874571 3.411495 2.158714 1.084909 2.147457 40 H 3.397672 3.874412 3.396895 2.142351 1.084516 41 H 8.352979 9.160347 8.784124 7.490985 6.489887 42 H 11.965623 12.980091 12.822540 11.605908 10.467024 43 H 11.047895 12.218256 12.332984 11.281159 10.006880 44 H 6.842660 8.019683 8.345257 7.562434 6.303282 45 H 5.387464 6.452603 6.678282 5.895474 4.709830 46 H 6.395729 7.373895 7.255097 6.103189 4.884107 47 H 6.743421 7.888770 8.049149 7.093938 5.796959 48 H 7.802338 8.896070 8.893501 7.779310 6.506371 26 27 28 29 30 26 C 0.000000 27 C 1.395896 0.000000 28 C 2.408901 1.386771 0.000000 29 C 2.828782 2.431905 1.386900 0.000000 30 C 2.446532 2.789223 2.382846 1.390623 0.000000 31 C 1.395228 2.379382 2.720609 2.393965 1.385259 32 H 5.194124 5.088270 5.685617 6.331378 6.410500 33 H 3.290070 4.079840 4.473222 4.237458 3.467566 34 H 3.189624 3.604592 4.990596 5.874258 5.631694 35 H 2.734576 3.999254 4.949360 5.010487 4.071382 36 H 7.246784 8.297009 9.577262 9.974726 9.127664 37 H 8.376694 9.216570 10.580781 11.199870 10.528530 38 H 10.103478 10.723412 12.110168 12.911432 12.411222 39 H 8.164849 8.246373 9.548091 10.663370 10.608414 40 H 5.884224 6.152606 7.506378 8.501760 8.316410 41 H 2.149049 1.082596 2.147845 3.406620 3.871697 42 H 3.912363 3.407552 2.148704 1.083799 2.164017 43 H 3.413071 3.872564 3.380650 2.164082 1.083908 44 H 2.864462 4.141189 5.108612 5.171209 4.214616 45 H 3.454419 4.435719 5.668890 6.126462 5.458930 46 H 3.363340 3.680211 4.790365 5.527867 5.324462 47 H 4.013420 4.702637 5.630625 5.988054 5.466044 48 H 2.674409 3.141688 3.909563 4.283064 3.950115 31 32 33 34 35 31 C 0.000000 32 H 5.871083 0.000000 33 H 2.913629 4.162673 0.000000 34 H 4.429214 5.288878 5.199579 0.000000 35 H 2.811659 7.052778 4.479423 3.501422 0.000000 36 H 7.763990 9.245085 8.111645 5.273900 5.191208 37 H 9.147999 9.381355 9.217538 5.748257 6.834050 38 H 11.054905 10.314078 10.996199 7.122005 8.954230 39 H 9.443594 8.230218 9.787608 5.015737 8.068659 40 H 7.105252 7.034238 7.731045 2.722997 5.605291 41 H 3.368791 4.916974 4.761914 3.167217 4.483682 42 H 3.388280 7.018067 5.001366 6.928033 6.015367 43 H 2.136583 7.144905 3.772607 6.552589 4.552088 44 H 2.941032 5.170907 2.574260 3.571303 2.486078 45 H 4.143647 4.691017 3.737117 2.437587 3.225982 46 H 4.331028 7.400710 6.356271 2.580623 3.060984 47 H 4.484410 8.577675 6.718722 3.858030 2.512840 48 H 3.162784 7.621682 5.735024 3.678976 2.476866 36 37 38 39 40 36 H 0.000000 37 H 2.231888 0.000000 38 H 4.673192 2.455253 0.000000 39 H 6.327588 4.959773 4.306720 0.000000 40 H 4.798283 4.301340 4.959092 2.472836 0.000000 41 H 8.229639 8.911063 10.216105 7.422691 5.483280 42 H 11.037487 12.282721 13.986674 11.650883 9.529476 43 H 9.616708 11.153783 13.139643 11.559686 9.228352 44 H 5.580953 6.859662 8.837909 8.093373 5.859366 45 H 4.776660 5.570568 7.308791 6.422351 4.335808 46 H 5.868127 6.833137 8.395224 6.332748 4.017993 47 H 5.481467 6.926879 8.810610 7.516189 5.157362 48 H 6.754934 8.087682 9.884531 8.042094 5.670982 41 42 43 44 45 41 H 0.000000 42 H 4.290842 0.000000 43 H 4.955127 2.522880 0.000000 44 H 4.607607 6.178429 4.677259 0.000000 45 H 4.481076 7.183826 6.129316 1.771256 0.000000 46 H 3.478721 6.489575 6.174846 4.691847 4.362740 47 H 4.842067 6.905432 6.071467 4.814477 4.907596 48 H 3.453128 5.183723 4.681575 4.432531 4.782546 46 47 48 46 H 0.000000 47 H 1.772986 0.000000 48 H 1.772063 1.770238 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): 0.2409397 0.0700009 0.0647707 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 3125.0759047105 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.001800 -0.001648 0.004107 Rot= 1.000000 0.000236 0.000349 0.000199 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 427. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2980 2520. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2863 1472. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28953751 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 0.000017858 -0.000125089 -0.000081867 2 9 0.000359830 0.000076203 0.000020196 3 9 0.000417698 -0.000166079 -0.000292812 4 8 0.000407247 -0.000053288 -0.000175569 5 7 0.000088072 0.000762795 0.000560149 6 7 0.000168021 -0.000307670 -0.000142864 7 7 0.000206596 0.000178001 -0.000076196 8 7 -0.000216059 0.000111157 0.000051701 9 7 -0.000194685 0.000081543 0.000104830 10 6 -0.000329770 0.000058793 -0.000024223 11 6 -0.000129397 -0.000469157 0.000010715 12 6 -0.000016550 -0.000462602 -0.000315842 13 6 -0.000419633 0.000151334 -0.000296782 14 6 0.000240782 0.000137224 0.000066964 15 6 0.000022009 0.000029826 0.000137930 16 6 0.000135031 0.000031407 -0.000038332 17 6 -0.000040580 0.000004502 -0.000211599 18 6 0.000175954 -0.000164549 0.000184759 19 6 0.000487237 -0.000204405 -0.000194325 20 6 0.000113341 -0.000027239 -0.000036504 21 6 0.000028950 0.000022395 -0.000240029 22 6 0.000248109 -0.000077652 -0.000159725 23 6 -0.000348509 0.000101582 0.000233264 24 6 0.000035218 -0.000054683 0.000155264 25 6 -0.000338589 0.000175215 0.000112904 26 6 -0.000065782 -0.000175963 -0.000014597 27 6 0.000137174 -0.000036899 -0.000048768 28 6 -0.000729686 0.000301420 0.000510955 29 6 0.000350429 -0.000101690 -0.000198753 30 6 -0.000034348 -0.000061482 0.000111403 31 6 -0.000352608 0.000039292 0.000099738 32 1 0.000009583 0.000021278 -0.000020623 33 1 -0.000099752 0.000086781 -0.000084911 34 1 -0.000078569 -0.000178557 0.000282176 35 1 0.000007737 0.000133352 0.000031675 36 1 0.000015658 0.000059929 -0.000003693 37 1 -0.000036452 0.000012830 0.000011543 38 1 0.000045675 -0.000014975 -0.000017439 39 1 -0.000057682 -0.000001808 0.000047116 40 1 0.000004759 -0.000010475 -0.000005751 41 1 0.000009933 0.000025987 -0.000030400 42 1 -0.000051839 0.000017390 0.000028419 43 1 -0.000004213 0.000014403 -0.000026831 44 1 -0.000092476 0.000082243 -0.000045582 45 1 0.000065787 0.000029086 0.000013384 46 1 -0.000051981 -0.000021787 -0.000017915 47 1 -0.000106866 -0.000063445 -0.000005960 48 1 -0.000002663 0.000033525 0.000032807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762795 RMS 0.000194594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538043 RMS 0.000122728 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 6 7 8 9 10 11 DE= -9.45D-05 DEPred=-7.61D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 7.8276D-01 7.6339D-01 Trust test= 1.24D+00 RLast= 2.54D-01 DXMaxT set to 7.63D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00001 0.00377 0.00560 0.00692 0.00921 Eigenvalues --- 0.01020 0.01215 0.01287 0.01522 0.01622 Eigenvalues --- 0.01777 0.01830 0.01853 0.01944 0.02052 Eigenvalues --- 0.02057 0.02115 0.02127 0.02134 0.02160 Eigenvalues --- 0.02174 0.02178 0.02192 0.02202 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02244 0.02256 Eigenvalues --- 0.02259 0.02368 0.02448 0.02473 0.02503 Eigenvalues --- 0.02785 0.03276 0.04384 0.04486 0.05031 Eigenvalues --- 0.05359 0.05587 0.05627 0.05910 0.05977 Eigenvalues --- 0.06807 0.07647 0.08491 0.09660 0.12603 Eigenvalues --- 0.15808 0.15899 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16017 0.16164 0.16291 0.18139 Eigenvalues --- 0.18628 0.19327 0.20528 0.22005 0.22365 Eigenvalues --- 0.22678 0.22873 0.23393 0.23546 0.23761 Eigenvalues --- 0.23842 0.24556 0.24616 0.24970 0.24976 Eigenvalues --- 0.25004 0.25010 0.25349 0.25826 0.26913 Eigenvalues --- 0.28179 0.29480 0.29639 0.29882 0.30755 Eigenvalues --- 0.32257 0.33458 0.34321 0.34433 0.34487 Eigenvalues --- 0.34551 0.34705 0.34942 0.35254 0.35329 Eigenvalues --- 0.35397 0.35440 0.35485 0.35530 0.35635 Eigenvalues --- 0.35715 0.35932 0.36352 0.36959 0.37591 Eigenvalues --- 0.39213 0.39926 0.41445 0.42057 0.42285 Eigenvalues --- 0.43255 0.43475 0.44632 0.45182 0.46471 Eigenvalues --- 0.46678 0.46736 0.46932 0.47196 0.47479 Eigenvalues --- 0.47910 0.48131 0.49519 0.51016 0.51726 Eigenvalues --- 0.52963 0.53544 0.55312 0.58556 0.62823 Eigenvalues --- 0.64823 0.89862 1.23660 Eigenvalue 1 is 7.34D-06 Eigenvector: D16 D15 D30 D14 D31 1 -0.28439 -0.28277 -0.27010 -0.26805 -0.26313 D32 D33 D34 D35 D36 1 -0.26301 -0.24283 -0.23587 -0.23575 -0.23134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.90935584D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98612 0.24040 1.59434 -2.00000 -0.10942 RFO-DIIS coefs: -0.06333 0.10392 0.17781 -0.00273 0.07290 Iteration 1 RMS(Cart)= 0.11443153 RMS(Int)= 0.00581002 Iteration 2 RMS(Cart)= 0.01043177 RMS(Int)= 0.00004475 Iteration 3 RMS(Cart)= 0.00008815 RMS(Int)= 0.00002825 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29237 -0.00013 0.00040 0.00088 0.00129 3.29367 R2 3.23611 -0.00010 -0.00021 0.00016 -0.00006 3.23606 R3 2.57094 -0.00025 0.00040 0.00189 0.00229 2.57323 R4 2.54614 0.00054 -0.00041 -0.00129 -0.00170 2.54444 R5 2.66381 0.00042 -0.00024 -0.00114 -0.00138 2.66242 R6 1.84061 0.00034 -0.00047 -0.00112 -0.00160 1.83901 R7 2.56741 -0.00002 0.00018 -0.00090 -0.00071 2.56671 R8 2.54995 -0.00016 -0.00007 0.00081 0.00075 2.55071 R9 2.73253 0.00011 -0.00030 -0.00136 -0.00166 2.73088 R10 2.50698 0.00007 0.00016 0.00035 0.00050 2.50749 R11 2.56903 -0.00004 0.00028 0.00060 0.00086 2.56989 R12 2.50038 0.00007 0.00040 -0.00094 -0.00054 2.49984 R13 2.47092 -0.00000 0.00014 0.00044 0.00058 2.47150 R14 2.60566 0.00008 0.00002 -0.00028 -0.00026 2.60540 R15 2.20983 -0.00010 0.00019 0.00033 0.00052 2.21035 R16 2.04367 0.00001 0.00009 -0.00020 -0.00012 2.04355 R17 2.04414 0.00015 -0.00033 -0.00047 -0.00080 2.04334 R18 2.93126 -0.00009 0.00131 0.00290 0.00421 2.93547 R19 2.06303 0.00012 -0.00066 -0.00081 -0.00147 2.06156 R20 2.06453 0.00001 -0.00023 0.00005 -0.00018 2.06435 R21 2.95691 -0.00020 0.00205 0.00430 0.00634 2.96325 R22 2.87219 -0.00017 0.00085 -0.00048 0.00037 2.87256 R23 2.88745 -0.00007 -0.00033 -0.00127 -0.00160 2.88585 R24 2.83515 -0.00007 0.00064 0.00014 0.00078 2.83593 R25 2.06770 0.00006 -0.00039 0.00000 -0.00039 2.06731 R26 2.06466 -0.00003 0.00001 -0.00023 -0.00022 2.06445 R27 2.06361 0.00012 -0.00046 -0.00028 -0.00074 2.06286 R28 2.06557 -0.00002 0.00018 -0.00001 0.00018 2.06575 R29 2.59905 0.00001 0.00000 0.00003 0.00002 2.59907 R30 2.04179 -0.00002 0.00013 -0.00008 0.00005 2.04184 R31 2.76597 -0.00002 -0.00018 0.00056 0.00038 2.76635 R32 2.68978 0.00019 -0.00081 -0.00070 -0.00151 2.68827 R33 2.65409 -0.00015 0.00056 0.00033 0.00089 2.65498 R34 2.65333 -0.00031 0.00100 0.00077 0.00177 2.65510 R35 2.61398 0.00016 -0.00050 -0.00002 -0.00052 2.61346 R36 2.05096 0.00004 -0.00026 -0.00030 -0.00056 2.05040 R37 2.65494 -0.00026 0.00088 0.00052 0.00140 2.65634 R38 2.04976 -0.00002 0.00005 -0.00013 -0.00008 2.04969 R39 2.65211 -0.00014 0.00051 0.00031 0.00081 2.65293 R40 2.61662 0.00015 -0.00055 -0.00012 -0.00067 2.61595 R41 2.05018 -0.00007 0.00021 -0.00000 0.00021 2.05039 R42 2.04944 0.00000 0.00003 -0.00008 -0.00005 2.04939 R43 2.63786 -0.00001 0.00024 0.00006 0.00031 2.63817 R44 2.63660 -0.00004 -0.00041 -0.00130 -0.00170 2.63489 R45 2.62062 -0.00014 0.00035 0.00031 0.00066 2.62128 R46 2.04581 -0.00002 0.00003 0.00030 0.00033 2.04614 R47 2.62086 -0.00017 0.00040 0.00077 0.00116 2.62202 R48 2.62790 0.00013 -0.00039 -0.00053 -0.00092 2.62698 R49 2.04808 -0.00003 0.00008 0.00021 0.00030 2.04838 R50 2.61776 0.00001 -0.00009 -0.00015 -0.00024 2.61752 R51 2.04829 0.00002 -0.00011 -0.00015 -0.00026 2.04803 A1 1.56012 0.00000 0.00056 -0.00015 0.00043 1.56055 A2 1.85609 -0.00002 -0.00084 -0.00063 -0.00147 1.85462 A3 1.91495 0.00016 -0.00060 0.00095 0.00030 1.91525 A4 2.12252 0.00030 0.00257 0.00461 0.00702 2.12954 A5 2.24118 -0.00047 -0.00217 -0.00768 -0.00995 2.23123 A6 1.77589 -0.00023 0.00164 -0.00142 0.00026 1.77615 A7 1.77951 -0.00016 0.00141 -0.00093 0.00048 1.77999 A8 1.95348 0.00007 -0.00065 -0.00037 -0.00100 1.95248 A9 2.02204 0.00020 -0.00202 0.00133 -0.00069 2.02135 A10 2.11392 -0.00007 0.00086 -0.00055 0.00031 2.11423 A11 2.14718 -0.00013 0.00115 -0.00079 0.00036 2.14754 A12 1.93235 0.00002 -0.00044 0.00005 -0.00035 1.93199 A13 2.13494 0.00004 -0.00160 -0.00452 -0.00613 2.12881 A14 2.21579 -0.00006 0.00202 0.00449 0.00650 2.22229 A15 1.96433 0.00043 0.00032 0.00078 0.00107 1.96540 A16 1.88028 -0.00029 -0.00241 -0.00811 -0.01051 1.86976 A17 1.88450 -0.00003 0.00404 0.01151 0.01555 1.90005 A18 1.93405 -0.00010 0.00033 -0.00083 -0.00053 1.93352 A19 1.90717 -0.00009 -0.00114 -0.00128 -0.00248 1.90469 A20 1.89150 0.00008 -0.00108 -0.00190 -0.00294 1.88856 A21 1.91469 0.00013 0.00080 0.00311 0.00392 1.91860 A22 1.92590 0.00011 -0.00092 -0.00295 -0.00387 1.92203 A23 1.86490 -0.00007 -0.00011 -0.00082 -0.00096 1.86394 A24 1.90591 -0.00024 -0.00034 -0.00073 -0.00107 1.90485 A25 1.92425 0.00003 0.00126 0.00241 0.00367 1.92792 A26 1.92799 0.00005 -0.00066 -0.00097 -0.00164 1.92635 A27 1.93813 0.00007 -0.00083 -0.00083 -0.00164 1.93649 A28 1.92193 0.00032 -0.00131 -0.00644 -0.00773 1.91419 A29 1.88161 -0.00018 0.00046 0.00093 0.00139 1.88300 A30 1.92587 -0.00026 0.00179 0.00479 0.00657 1.93244 A31 1.90517 0.00008 -0.00042 0.00070 0.00026 1.90543 A32 1.88988 -0.00003 0.00030 0.00085 0.00113 1.89101 A33 1.92529 0.00007 -0.00009 0.00104 0.00094 1.92623 A34 1.93206 0.00002 -0.00059 -0.00051 -0.00110 1.93096 A35 1.93179 -0.00008 0.00033 -0.00109 -0.00076 1.93103 A36 1.89373 -0.00003 0.00011 0.00033 0.00044 1.89417 A37 1.89097 0.00001 0.00017 0.00010 0.00027 1.89124 A38 1.88882 0.00001 0.00009 0.00015 0.00024 1.88906 A39 1.98747 -0.00001 -0.00016 0.00004 -0.00016 1.98732 A40 2.14391 -0.00037 0.00145 0.00144 0.00282 2.14673 A41 2.15179 0.00038 -0.00127 -0.00153 -0.00287 2.14892 A42 1.93162 0.00011 -0.00096 -0.00010 -0.00107 1.93055 A43 2.10170 -0.00007 0.00034 0.00013 0.00048 2.10218 A44 2.24970 -0.00003 0.00062 -0.00009 0.00053 2.25023 A45 1.99204 -0.00017 0.00121 0.00058 0.00179 1.99383 A46 2.08781 0.00018 -0.00088 -0.00058 -0.00146 2.08635 A47 2.20331 -0.00001 -0.00033 0.00002 -0.00031 2.20300 A48 2.11556 0.00003 -0.00032 0.00002 -0.00029 2.11527 A49 2.09650 0.00008 -0.00053 -0.00036 -0.00089 2.09561 A50 2.07112 -0.00011 0.00085 0.00033 0.00118 2.07230 A51 2.11107 0.00004 -0.00047 -0.00010 -0.00057 2.11050 A52 2.09710 -0.00003 0.00055 -0.00020 0.00035 2.09744 A53 2.07497 -0.00002 -0.00008 0.00031 0.00022 2.07519 A54 2.09184 0.00008 -0.00059 -0.00051 -0.00110 2.09074 A55 2.10004 -0.00000 -0.00040 0.00001 -0.00040 2.09965 A56 2.09129 -0.00008 0.00100 0.00050 0.00150 2.09279 A57 2.09591 0.00019 -0.00063 -0.00061 -0.00124 2.09467 A58 2.09749 -0.00003 -0.00064 -0.00029 -0.00092 2.09657 A59 2.08979 -0.00016 0.00127 0.00089 0.00216 2.09195 A60 2.09210 0.00008 -0.00083 -0.00058 -0.00141 2.09069 A61 2.09090 -0.00007 0.00092 0.00023 0.00115 2.09205 A62 2.10019 -0.00001 -0.00009 0.00035 0.00026 2.10045 A63 2.11045 0.00006 -0.00023 -0.00004 -0.00027 2.11019 A64 2.08042 -0.00002 0.00041 -0.00060 -0.00019 2.08024 A65 2.09230 -0.00004 -0.00018 0.00064 0.00046 2.09276 A66 2.10551 0.00003 0.00067 0.00058 0.00125 2.10675 A67 2.13597 -0.00009 -0.00000 -0.00012 -0.00012 2.13585 A68 2.04143 0.00005 -0.00060 -0.00044 -0.00104 2.04038 A69 2.09301 -0.00007 0.00033 0.00025 0.00058 2.09359 A70 2.08931 0.00007 -0.00017 -0.00016 -0.00033 2.08898 A71 2.10086 0.00000 -0.00016 -0.00009 -0.00025 2.10061 A72 2.06968 -0.00009 0.00019 0.00042 0.00061 2.07029 A73 2.07525 -0.00006 0.00026 0.00041 0.00067 2.07592 A74 2.13826 0.00016 -0.00045 -0.00083 -0.00128 2.13698 A75 2.06235 -0.00010 0.00029 0.00073 0.00102 2.06337 A76 2.10043 0.00010 -0.00035 -0.00104 -0.00138 2.09905 A77 2.12040 -0.00001 0.00006 0.00030 0.00035 2.12075 A78 2.08004 0.00001 -0.00037 -0.00100 -0.00137 2.07868 A79 2.12035 -0.00003 0.00013 0.00049 0.00061 2.12097 A80 2.08278 0.00002 0.00024 0.00051 0.00075 2.08353 A81 2.07801 -0.00009 -0.00072 -0.00139 -0.00212 2.07589 A82 2.05367 0.00015 -0.00014 0.00003 -0.00012 2.05355 A83 2.15127 -0.00006 0.00079 0.00128 0.00207 2.15333 A84 3.14672 -0.00048 0.00142 0.00235 0.00377 3.15049 A85 3.14198 -0.00001 -0.00041 -0.00004 -0.00045 3.14153 D1 -0.00078 0.00002 -0.00122 -0.00024 -0.00146 -0.00224 D2 -3.13559 -0.00008 0.00541 0.00838 0.01381 -3.12179 D3 0.00514 -0.00002 0.00149 -0.00006 0.00143 0.00658 D4 -3.11864 -0.00002 0.00134 0.00301 0.00435 -3.11429 D5 1.24341 -0.00005 -0.00089 -0.01951 -0.02041 1.22300 D6 -0.85720 0.00009 -0.00041 -0.01874 -0.01914 -0.87634 D7 -2.95387 0.00002 0.00099 -0.01540 -0.01441 -2.96828 D8 0.00659 0.00010 0.00045 0.00078 0.00126 0.00784 D9 3.05408 -0.00007 -0.00182 -0.02156 -0.02365 3.03043 D10 -0.00858 -0.00009 -0.00049 -0.00096 -0.00145 -0.01002 D11 -3.13534 -0.00006 0.00050 -0.00304 -0.00250 -3.13784 D12 -3.04787 0.00004 0.00182 0.02243 0.02407 -3.02380 D13 0.10855 0.00006 0.00281 0.02034 0.02302 0.13157 D14 -1.38551 0.00005 0.03013 0.09268 0.12281 -1.26269 D15 2.76039 0.00010 0.03121 0.09887 0.13006 2.89045 D16 0.72096 0.00018 0.03162 0.09934 0.13101 0.85197 D17 1.64296 -0.00011 0.02746 0.06652 0.09396 1.73692 D18 -0.49433 -0.00005 0.02854 0.07270 0.10120 -0.39313 D19 -2.53376 0.00002 0.02895 0.07318 0.10215 -2.43160 D20 -0.00278 -0.00008 -0.00029 -0.00039 -0.00072 -0.00350 D21 3.12833 -0.00002 -0.00055 -0.00181 -0.00236 3.12597 D22 -0.00209 0.00003 0.00001 -0.00015 -0.00010 -0.00219 D23 -3.13298 -0.00003 0.00028 0.00130 0.00157 -3.13140 D24 0.00628 0.00003 0.00029 0.00065 0.00092 0.00720 D25 3.13220 0.00001 -0.00078 0.00275 0.00190 3.13410 D26 -0.00384 -0.00000 0.00058 0.00047 0.00105 -0.00279 D27 3.13094 0.00010 -0.00607 -0.00818 -0.01422 3.11672 D28 0.00801 -0.00002 0.00063 -0.00053 0.00011 0.00811 D29 -3.14000 -0.00003 0.00093 0.00178 0.00271 -3.13729 D30 1.18200 0.00021 0.03291 0.08977 0.12268 1.30468 D31 -2.98847 0.00028 0.03207 0.08761 0.11968 -2.86879 D32 -0.86716 0.00020 0.03182 0.08747 0.11929 -0.74788 D33 -2.99449 0.00006 0.03027 0.07931 0.10958 -2.88492 D34 -0.88177 0.00012 0.02943 0.07716 0.10657 -0.77520 D35 1.23953 0.00005 0.02918 0.07701 0.10618 1.34571 D36 -0.91140 0.00004 0.02841 0.07565 0.10407 -0.80734 D37 1.20131 0.00010 0.02757 0.07349 0.10107 1.30238 D38 -2.96057 0.00002 0.02732 0.07335 0.10067 -2.85990 D39 -0.99556 0.00005 0.00512 0.01620 0.02131 -0.97425 D40 1.14291 -0.00001 0.00594 0.01727 0.02322 1.16612 D41 -3.08182 0.00002 0.00583 0.01525 0.02108 -3.06074 D42 -3.10144 -0.00003 0.00492 0.01465 0.01956 -3.08187 D43 -0.96297 -0.00009 0.00573 0.01573 0.02147 -0.94150 D44 1.09549 -0.00005 0.00563 0.01371 0.01933 1.11482 D45 1.06271 0.00006 0.00399 0.01276 0.01674 1.07945 D46 -3.08201 0.00000 0.00480 0.01383 0.01865 -3.06336 D47 -1.02355 0.00004 0.00470 0.01181 0.01651 -1.00704 D48 0.01160 0.00007 0.01034 0.01564 0.02599 0.03759 D49 -3.10407 0.00014 0.00736 0.01469 0.02206 -3.08202 D50 2.09133 0.00021 0.01194 0.02022 0.03216 2.12349 D51 -1.02435 0.00027 0.00896 0.01927 0.02823 -0.99612 D52 -2.08372 -0.00005 0.01191 0.02025 0.03216 -2.05156 D53 1.08379 0.00002 0.00892 0.01930 0.02822 1.11201 D54 1.01816 0.00014 0.00105 0.00396 0.00501 1.02317 D55 3.11440 0.00016 0.00074 0.00472 0.00546 3.11986 D56 -1.07445 0.00013 0.00068 0.00386 0.00454 -1.06990 D57 -1.11802 -0.00014 0.00203 0.00939 0.01142 -1.10660 D58 0.97822 -0.00012 0.00172 0.01015 0.01187 0.99009 D59 3.07255 -0.00014 0.00166 0.00930 0.01096 3.08351 D60 3.09029 0.00001 0.00085 0.00505 0.00589 3.09618 D61 -1.09666 0.00003 0.00054 0.00581 0.00634 -1.09031 D62 0.99768 0.00001 0.00048 0.00495 0.00543 1.00311 D63 2.24472 0.00003 -0.01555 -0.02104 -0.03658 2.20814 D64 -0.88946 -0.00008 -0.00832 -0.01162 -0.01992 -0.90938 D65 -1.89279 0.00016 -0.01624 -0.02321 -0.03948 -1.93227 D66 1.25622 0.00005 -0.00901 -0.01379 -0.02282 1.23340 D67 0.19137 0.00008 -0.01553 -0.01903 -0.03456 0.15682 D68 -2.94280 -0.00003 -0.00830 -0.00961 -0.01790 -2.96070 D69 -0.00849 0.00003 -0.00153 0.00034 -0.00120 -0.00969 D70 3.14002 0.00004 -0.00185 -0.00215 -0.00401 3.13601 D71 3.11337 0.00003 -0.00137 -0.00306 -0.00443 3.10894 D72 -0.02130 0.00004 -0.00169 -0.00555 -0.00724 -0.02855 D73 3.01072 0.00002 0.00019 0.00144 0.00164 3.01236 D74 -0.12989 -0.00001 0.00129 0.00329 0.00458 -0.12531 D75 -0.13814 0.00000 0.00054 0.00406 0.00460 -0.13354 D76 3.00444 -0.00003 0.00164 0.00590 0.00754 3.01198 D77 3.13859 -0.00003 0.00095 0.00253 0.00348 -3.14112 D78 -0.01393 -0.00002 0.00111 0.00275 0.00387 -0.01006 D79 -0.00398 0.00000 -0.00012 0.00071 0.00058 -0.00339 D80 3.12669 0.00001 0.00004 0.00093 0.00097 3.12766 D81 -3.14047 0.00004 -0.00132 -0.00298 -0.00431 3.13841 D82 -0.00420 0.00001 -0.00062 -0.00211 -0.00273 -0.00693 D83 0.00208 0.00001 -0.00026 -0.00118 -0.00144 0.00064 D84 3.13835 -0.00001 0.00044 -0.00031 0.00014 3.13849 D85 0.00315 -0.00001 0.00040 0.00033 0.00073 0.00388 D86 3.13942 0.00000 0.00028 0.00009 0.00038 3.13979 D87 -3.12766 -0.00002 0.00024 0.00011 0.00035 -3.12731 D88 0.00861 -0.00001 0.00012 -0.00012 -0.00000 0.00861 D89 3.13973 0.00001 -0.00013 -0.00093 -0.00106 3.13867 D90 -0.00039 0.00001 -0.00030 -0.00092 -0.00122 -0.00161 D91 0.00344 -0.00000 -0.00002 -0.00069 -0.00071 0.00274 D92 -3.13668 -0.00000 -0.00018 -0.00068 -0.00086 -3.13755 D93 3.14159 0.00000 -0.00024 0.00046 0.00022 -3.14138 D94 0.00170 0.00001 -0.00029 0.00011 -0.00018 0.00151 D95 -0.00147 0.00000 -0.00008 0.00046 0.00038 -0.00110 D96 -3.14137 0.00001 -0.00013 0.00010 -0.00003 -3.14139 D97 0.00060 -0.00001 0.00036 0.00060 0.00096 0.00157 D98 -3.13563 0.00001 -0.00035 -0.00027 -0.00062 -3.13625 D99 3.14049 -0.00002 0.00041 0.00096 0.00137 -3.14133 D100 0.00425 0.00000 -0.00030 0.00008 -0.00022 0.00404 D101 -3.12210 0.00002 -0.00325 -0.00362 -0.00688 -3.12898 D102 0.01732 0.00003 -0.00221 -0.00299 -0.00521 0.01211 D103 -0.00506 -0.00004 -0.00042 -0.00273 -0.00315 -0.00820 D104 3.13436 -0.00004 0.00062 -0.00210 -0.00147 3.13288 D105 0.00343 0.00012 0.00622 0.00711 0.01332 0.01674 D106 3.12136 -0.00002 0.00253 0.00302 0.00555 3.12691 D107 -3.11315 0.00019 0.00332 0.00618 0.00950 -3.10365 D108 0.00478 0.00004 -0.00037 0.00210 0.00173 0.00651 D109 -3.14133 0.00002 -0.00003 0.00093 0.00090 -3.14043 D110 0.00138 0.00002 0.00064 0.00089 0.00153 0.00291 D111 0.00246 0.00001 -0.00108 0.00029 -0.00078 0.00167 D112 -3.13802 0.00001 -0.00041 0.00026 -0.00015 -3.13818 D113 -3.13758 0.00001 0.00062 0.00170 0.00232 -3.13527 D114 0.00028 -0.00001 0.00026 -0.00031 -0.00005 0.00024 D115 0.00290 0.00002 -0.00006 0.00173 0.00168 0.00458 D116 3.14076 -0.00001 -0.00041 -0.00027 -0.00068 3.14008 D117 -0.00324 -0.00002 -0.00072 -0.00237 -0.00309 -0.00633 D118 3.13401 -0.00006 -0.00111 -0.00331 -0.00442 3.12959 D119 -3.14105 0.00001 -0.00036 -0.00034 -0.00070 3.14144 D120 -0.00381 -0.00003 -0.00075 -0.00127 -0.00202 -0.00583 D121 3.11762 -0.00016 -0.00269 -0.00358 -0.00627 3.11135 D122 -0.00062 -0.00001 0.00096 0.00047 0.00143 0.00081 D123 -0.01972 -0.00012 -0.00231 -0.00266 -0.00498 -0.02469 D124 -3.13796 0.00003 0.00134 0.00139 0.00272 -3.13523 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000123 0.000001 NO Maximum Displacement 0.903468 0.000006 NO RMS Displacement 0.119229 0.000004 NO Predicted change in Energy=-1.531909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.850794 8.207218 6.758968 2 9 0 -1.724740 10.984423 3.032098 3 9 0 2.422910 9.308579 -0.041265 4 8 0 1.201759 8.293003 4.482757 5 7 0 1.051866 11.307205 4.930521 6 7 0 2.380971 11.101894 5.120648 7 7 0 2.014240 13.078208 4.052315 8 7 0 -0.472538 7.268210 6.524486 9 7 0 3.507068 3.889591 12.081059 10 6 0 2.903833 12.193941 4.577761 11 6 0 0.858805 12.479494 4.289929 12 6 0 0.067671 10.297666 5.247629 13 6 0 0.081795 9.113347 4.242546 14 6 0 -1.239177 8.284398 4.406154 15 6 0 -1.231323 7.058988 3.494878 16 6 0 -1.406186 7.877945 5.841089 17 6 0 -2.128895 7.470677 8.126025 18 6 0 -0.860132 7.032368 7.826411 19 6 0 2.755531 4.426183 11.363162 20 6 0 0.062446 6.361399 8.743814 21 6 0 -0.231674 6.240378 10.112299 22 6 0 0.644294 5.605826 10.974082 23 6 0 1.849358 5.076714 10.480341 24 6 0 2.156618 5.193239 9.115475 25 6 0 1.269890 5.827860 8.262680 26 6 0 0.211100 9.627074 2.817747 27 6 0 1.275503 9.225056 2.008792 28 6 0 1.386467 9.715264 0.715931 29 6 0 0.471398 10.608576 0.177563 30 6 0 -0.588604 11.024429 0.975024 31 6 0 -0.695898 10.530063 2.264474 32 1 0 3.972503 12.359315 4.572965 33 1 0 -0.129800 12.839881 4.040995 34 1 0 1.033665 7.843378 5.329295 35 1 0 -2.077812 8.930978 4.131562 36 1 0 -2.675475 7.384533 9.054090 37 1 0 -1.151458 6.655277 10.511216 38 1 0 0.407846 5.519558 12.029122 39 1 0 3.086678 4.784696 8.734229 40 1 0 1.503023 5.914574 7.207102 41 1 0 2.011102 8.531226 2.395950 42 1 0 0.593028 10.970332 -0.836980 43 1 0 -1.327946 11.729098 0.612565 44 1 0 -0.906328 10.789016 5.253221 45 1 0 0.263562 9.916735 6.252553 46 1 0 -0.373543 6.421757 3.722065 47 1 0 -2.143177 6.474020 3.628928 48 1 0 -1.168787 7.359420 2.445687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.782303 0.000000 3 F 8.675719 5.427431 0.000000 4 O 4.648836 4.232322 4.794723 0.000000 5 N 5.308850 3.379015 5.531087 3.050962 0.000000 6 N 6.199565 4.607896 5.464712 3.112446 1.358242 7 N 7.397369 4.405083 5.579831 4.872739 2.198604 8 N 2.567648 5.251193 7.460282 2.832337 4.601958 9 N 9.348206 12.632979 13.322595 9.079575 10.591468 10 C 7.332622 5.027494 5.467358 4.257158 2.083392 11 C 6.173299 3.239148 5.591097 4.204938 1.349776 12 C 3.895067 2.931374 5.873486 2.426903 1.445118 13 C 3.969071 2.868742 4.885690 1.408895 2.495468 14 C 2.852893 3.068214 5.851441 2.442153 3.828994 15 C 3.820393 3.983298 5.560430 2.901480 5.032035 16 C 1.742932 4.200252 7.163154 2.969633 4.316362 17 C 1.712447 6.201439 9.528979 5.004286 5.920087 18 C 2.546064 6.273096 8.823822 4.125606 5.506010 19 C 8.180813 11.510429 12.410051 8.044034 9.572345 20 C 3.979148 7.562412 9.562179 4.815157 6.323064 21 C 4.687545 8.652425 10.934145 6.161148 7.360097 22 C 6.062183 9.880119 11.756348 7.047623 8.318441 23 C 6.763142 10.156354 11.355255 6.836294 8.381856 24 C 6.301696 9.252580 10.042551 5.655296 7.490988 25 C 4.990243 7.932020 9.077464 4.513246 6.416699 26 C 5.188873 2.373988 3.628704 2.352319 2.827285 27 C 6.373892 3.625464 2.350798 2.644743 3.594698 28 C 7.533052 4.081054 1.346459 4.030622 4.517632 29 C 7.753604 3.621140 2.355054 4.942671 4.838971 30 C 6.819691 2.350310 3.611953 4.792731 4.291510 31 C 5.499060 1.361692 4.066376 3.677814 3.281225 32 H 8.281056 6.059965 5.744506 4.921387 3.124884 33 H 6.021025 2.646589 5.970868 4.758392 2.129950 34 H 4.155162 4.769914 5.737571 0.973162 3.486753 35 H 2.832771 2.355869 6.149111 3.359455 4.009947 36 H 2.444408 7.080077 10.602875 6.062619 6.803253 37 H 4.401776 8.660680 11.452990 6.675485 7.592050 38 H 6.754019 10.740536 12.810597 8.078980 9.181598 39 H 7.132242 9.700549 9.895221 5.825475 7.819960 40 H 4.940927 7.317956 8.056319 3.629014 5.870845 41 H 6.540561 4.514352 2.591115 2.250899 3.879464 42 H 8.785962 4.510211 2.596740 5.986505 5.795523 43 H 7.245755 2.562445 4.511688 5.760602 4.948358 44 H 3.565656 2.375157 6.427060 3.356744 2.051141 45 H 3.588609 3.932510 6.681674 2.578545 2.074270 46 H 4.306672 4.808295 5.506045 2.561599 5.230655 47 H 3.647170 4.568920 6.508010 3.902092 5.938192 48 H 4.706623 3.713975 4.783768 3.262012 5.166305 6 7 8 9 10 6 N 0.000000 7 N 2.276322 0.000000 8 N 4.981006 6.786146 0.000000 9 N 10.086265 12.293085 7.624161 0.000000 10 C 1.326905 1.359925 6.281119 11.208283 0.000000 11 C 2.214693 1.322857 5.824363 11.895438 2.084833 12 C 2.452400 3.598517 3.331635 9.979411 3.476838 13 C 3.164111 4.414822 2.986480 10.023093 4.191220 14 C 4.642657 5.804355 2.471377 10.037198 5.698991 15 C 5.660114 6.861153 3.130184 10.306305 6.681309 16 C 5.025480 6.476246 1.307863 8.887309 6.228972 17 C 6.523567 8.074966 2.312885 7.760834 7.760654 18 C 5.864039 7.684920 1.378717 6.859410 7.166799 19 C 9.147371 11.351454 6.473819 1.169665 10.315121 20 C 6.401186 8.422302 2.456406 5.395597 7.710254 21 C 7.441562 9.408690 3.739901 4.835329 8.712487 22 C 8.214956 10.277358 4.879523 3.516580 9.456305 23 C 8.081567 10.265018 5.083566 2.592212 9.306304 24 C 7.135909 9.371691 4.234524 3.509686 8.376098 25 C 6.238774 8.417171 2.851663 4.831343 7.534944 26 C 3.490958 4.084826 4.446517 11.383807 4.115491 27 C 3.798451 4.423629 5.222681 11.614544 4.250333 28 C 4.723697 4.778593 6.571399 12.946101 4.833215 29 C 5.322023 4.846974 7.234120 14.001902 5.271799 30 C 5.100056 4.523552 6.702177 13.821159 5.152144 31 C 4.236962 4.127259 5.370035 12.574821 4.591062 32 H 2.100961 2.150041 7.034641 11.328033 1.081401 33 H 3.238860 2.157275 6.109723 12.568895 3.147742 34 H 3.532237 5.476828 2.006976 8.205880 4.794760 35 H 5.056869 5.826722 3.326829 10.945363 5.971835 36 H 7.406645 8.912301 3.356391 7.720169 8.619548 37 H 7.829987 9.643292 4.090310 5.640505 9.073482 38 H 9.098501 11.105995 5.842420 3.502095 10.310195 39 H 7.311839 9.583985 4.870198 3.489872 8.497445 40 H 5.659715 7.844212 2.490208 5.645548 6.950263 41 H 3.764189 4.839276 4.980812 10.843617 4.355771 42 H 6.221526 5.510734 8.308569 15.016799 6.013024 43 H 5.871308 4.982187 7.455337 14.709234 5.817801 44 H 3.304816 3.900294 3.768338 10.662997 4.116720 45 H 2.677542 4.230937 2.762332 8.989899 3.868026 46 H 5.607768 7.079471 2.929138 9.557394 6.692646 47 H 6.641564 7.815285 3.435990 10.490141 7.687008 48 H 5.810535 6.739247 4.138802 11.258052 6.671174 11 12 13 14 15 11 C 0.000000 12 C 2.510669 0.000000 13 C 3.454987 1.553384 0.000000 14 C 4.691894 2.543458 1.568085 0.000000 15 C 5.863670 3.904940 2.550231 1.527127 0.000000 16 C 5.358222 2.894736 2.509112 1.500712 2.491179 17 C 6.980704 4.593684 4.760979 3.910395 4.735256 18 C 6.718083 4.262993 4.249917 3.661887 4.347491 19 C 10.885036 8.893741 8.934290 8.901880 9.205246 20 C 7.609360 5.264744 5.275888 4.920106 5.450853 21 C 8.603238 6.341625 6.542646 6.144361 6.742380 22 C 9.590163 7.425504 7.611352 7.338930 7.846535 23 C 9.700699 7.603553 7.637327 7.531536 7.887756 24 C 8.835142 6.736402 6.589201 6.577568 6.822777 25 C 7.758606 5.524040 5.326111 5.215629 5.523014 26 C 3.274621 2.524795 1.520095 2.535570 3.022276 27 C 3.996072 3.619312 2.535168 3.599417 3.631044 28 C 4.548940 4.755492 3.808082 4.749645 4.650932 29 C 4.534531 5.095609 4.348746 5.119458 5.148146 30 C 3.898820 4.383382 3.844265 4.438881 4.742096 31 C 3.212452 3.088083 2.554341 3.150389 3.721415 32 H 3.128845 4.466910 5.077706 6.617732 7.505701 33 H 1.081288 2.820960 3.737974 4.702816 5.910188 34 H 4.754412 2.638815 1.923512 2.492489 3.018365 35 H 4.608771 2.777866 2.170133 1.093972 2.150874 36 H 7.819654 5.522711 5.808811 4.947325 5.752947 37 H 8.755974 6.516028 6.845381 6.319297 7.028397 38 H 10.418214 8.302691 8.582097 8.274459 8.825534 39 H 9.161067 7.187741 6.923998 7.049338 7.160191 40 H 7.212704 5.011114 4.587006 4.580506 4.750467 41 H 4.528108 3.876765 2.733314 3.829642 3.726721 42 H 5.351019 6.144180 5.432434 6.169414 6.114889 43 H 4.343728 5.047827 4.691086 5.124954 5.488806 44 H 2.627040 1.090931 2.192195 2.664849 4.136484 45 H 3.282368 1.092407 2.172233 2.886509 4.243368 46 H 6.207844 4.188637 2.779008 2.164886 1.092458 47 H 6.746446 4.704074 3.506148 2.167664 1.091621 48 H 5.807540 4.244172 2.805159 2.168864 1.093147 16 17 18 19 20 16 C 0.000000 17 C 2.430866 0.000000 18 C 2.225911 1.375370 0.000000 19 C 7.728379 6.603454 5.689799 0.000000 20 C 3.589234 2.532614 1.463890 4.225962 0.000000 21 C 4.722747 3.009712 2.499498 3.712055 1.404957 22 C 5.976170 4.390863 3.769104 2.449543 2.425600 23 C 6.322034 5.205800 4.267231 1.422573 2.803390 24 C 5.533790 4.952914 3.760965 2.449320 2.426580 25 C 4.150703 3.777468 2.485591 3.712791 1.405018 26 C 3.849112 6.188977 5.741668 10.322185 6.767939 27 C 4.867512 7.217224 6.573699 10.617151 7.418393 28 C 6.118978 8.503260 7.924902 11.967131 8.800474 29 C 6.561798 8.932300 8.547931 12.982946 9.570079 30 C 5.852127 8.132556 7.934216 12.752784 9.084151 31 C 4.508926 6.765434 6.572365 11.487202 7.741749 32 H 7.114852 8.587786 7.894026 10.512962 8.286104 33 H 5.430498 7.036491 6.970651 11.520831 8.007757 34 H 2.493192 4.238207 3.237252 7.144900 3.846878 35 H 2.117178 4.253331 4.328901 9.795429 5.697044 36 H 3.489689 1.080498 2.219614 6.601475 2.939266 37 H 4.834242 2.703589 2.726765 4.578126 2.164172 38 H 6.866182 5.047384 4.643182 2.674059 3.408995 39 H 6.174486 5.898017 4.631789 2.673851 3.410581 40 H 3.766207 4.056687 2.686542 4.588782 2.153230 41 H 4.896286 7.148294 6.323011 9.890220 6.985756 42 H 7.626029 9.999596 9.626712 14.012344 10.644970 43 H 6.494225 8.673393 8.620772 13.622873 9.841879 44 H 3.011608 4.556210 4.553664 9.551243 5.720713 45 H 2.667214 3.900891 3.472650 7.904075 4.345946 46 H 2.770758 4.855550 4.177951 8.494692 5.041001 47 H 2.721730 4.606237 4.424571 9.381330 5.571312 48 H 3.442961 5.761982 5.399484 10.174749 6.494489 21 22 23 24 25 21 C 0.000000 22 C 1.382985 0.000000 23 C 2.412522 1.405674 0.000000 24 C 2.791791 2.431413 1.403868 0.000000 25 C 2.417842 2.791482 2.412058 1.384302 0.000000 26 C 8.054579 9.104059 9.061181 7.943885 6.723269 27 C 8.766226 9.688843 9.450143 8.218082 7.117028 28 C 10.148150 11.075557 10.820079 9.570485 8.489930 29 C 10.875406 11.900514 11.774868 10.585468 9.426661 30 C 10.320094 11.439513 11.474756 10.382965 9.141567 31 C 8.955738 10.094627 10.184194 9.140829 7.871054 32 H 9.262867 9.882352 9.614630 8.676663 7.973582 33 H 8.967973 10.049799 10.278570 9.457758 8.303624 34 H 5.200752 6.084560 5.903648 4.755988 3.566912 35 H 6.812986 8.080011 8.401489 7.532628 6.156508 36 H 2.898458 4.227415 5.275825 5.306097 4.314565 37 H 1.085025 2.130802 3.390828 3.876728 3.406386 38 H 2.145408 1.084647 2.161663 3.413799 3.876114 39 H 3.876796 3.414152 2.159894 1.085019 2.147386 40 H 3.399338 3.875936 3.396477 2.142289 1.084488 41 H 8.355841 9.165723 8.793019 7.504356 6.502007 42 H 11.955723 12.972345 12.821656 11.613397 10.474109 43 H 11.026006 12.196115 12.317567 11.276485 10.004879 44 H 6.689986 7.873890 8.218698 7.457304 6.197244 45 H 5.353364 6.404821 6.619271 5.838785 4.666070 46 H 6.394382 7.368412 7.240492 6.082750 4.865262 47 H 6.763323 7.904116 8.051997 7.087372 5.791218 48 H 7.804318 8.893586 8.881194 7.761233 6.490780 26 27 28 29 30 26 C 0.000000 27 C 1.396059 0.000000 28 C 2.409750 1.387121 0.000000 29 C 2.828723 2.431895 1.387515 0.000000 30 C 2.446989 2.789501 2.383684 1.390138 0.000000 31 C 1.394326 2.377990 2.719949 2.392476 1.385132 32 H 4.969314 4.865426 5.343716 5.885778 5.960771 33 H 3.454660 4.378548 4.808154 4.501808 3.592568 34 H 3.188425 3.604616 4.991147 5.873909 5.631209 35 H 2.729428 3.979618 4.927765 4.994688 4.069890 36 H 7.228643 8.284563 9.563293 9.954396 9.103581 37 H 8.359283 9.207884 10.571291 11.182425 10.504535 38 H 10.087607 10.718701 12.105780 12.898124 12.389091 39 H 8.168374 8.260064 9.565266 10.675852 10.613540 40 H 5.892211 6.167129 7.522906 8.515417 8.326122 41 H 2.149140 1.082773 2.148157 3.406951 3.872152 42 H 3.912447 3.407371 2.148552 1.083955 2.163918 43 H 3.413209 3.872676 3.381457 2.163893 1.083772 44 H 2.920665 4.211019 5.195849 5.262413 4.296432 45 H 3.447397 4.417233 5.652936 6.117789 5.459439 46 H 3.381368 3.676023 4.793918 5.550393 5.364426 47 H 4.017759 4.677651 5.607994 5.986859 5.492370 48 H 2.680442 3.105806 3.882187 4.288544 3.991460 31 32 33 34 35 31 C 0.000000 32 H 5.519897 0.000000 33 H 2.968460 4.164471 0.000000 34 H 4.427503 5.440817 5.289462 0.000000 35 H 2.820066 6.968116 4.368349 3.506955 0.000000 36 H 7.740282 9.435282 7.834054 5.276587 5.194226 37 H 9.123062 9.698137 9.008711 5.747927 6.836442 38 H 11.030492 10.727689 10.848334 7.118952 8.954761 39 H 9.443243 8.687672 9.861956 5.016371 8.065244 40 H 7.111087 7.387265 7.787825 2.732534 5.601787 41 H 3.367563 4.820866 5.084696 3.167496 4.459974 42 H 3.387357 6.528218 5.273740 6.927839 5.998230 43 H 2.136814 6.646555 3.797832 6.551608 4.557972 44 H 3.007315 5.170259 2.505700 3.527910 2.466333 45 H 4.147469 4.747995 3.686529 2.396722 3.309434 46 H 4.371116 7.407208 6.430664 2.566014 3.060786 47 H 4.517503 8.539874 6.689370 3.854701 2.508696 48 H 3.210831 7.480450 5.801720 3.660629 2.477558 36 37 38 39 40 36 H 0.000000 37 H 2.231067 0.000000 38 H 4.672881 2.454654 0.000000 39 H 6.329603 4.961709 4.309580 0.000000 40 H 4.799166 4.302568 4.960577 2.473197 0.000000 41 H 8.222514 8.909462 10.219519 7.440909 5.500199 42 H 11.017002 12.265582 13.974327 11.665695 9.544424 43 H 9.589078 11.124662 13.111412 11.561792 9.236394 44 H 5.400648 6.692862 8.683725 8.007083 5.777786 45 H 4.785248 5.547577 7.261180 6.361331 4.297060 46 H 5.886963 6.837563 8.392361 6.306734 3.990516 47 H 5.526732 6.955735 8.830740 7.501286 5.139171 48 H 6.778033 8.096227 9.884993 8.017727 5.647762 41 42 43 44 45 41 H 0.000000 42 H 4.290922 0.000000 43 H 4.955410 2.523301 0.000000 44 H 4.666156 6.274670 4.753651 0.000000 45 H 4.454988 7.174962 6.134086 1.768667 0.000000 46 H 3.448908 6.512195 6.224768 4.658460 4.361667 47 H 4.796913 6.902751 6.113828 4.773606 4.952584 48 H 3.389292 5.188312 4.741282 4.439962 4.804551 46 47 48 46 H 0.000000 47 H 1.772854 0.000000 48 H 1.772220 1.770149 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): 0.2450927 0.0691864 0.0648240 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 3129.1259428035 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.016289 0.000660 0.005516 Rot= 1.000000 0.000368 0.000431 0.000816 Ang= 0.11 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= 39400128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3431. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1376 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3431. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2577 2446. Error on total polarization charges = 0.01011 SCF Done: E(RM06L) = -1795.28932805 A.U. after 12 cycles NFock= 12 Conv=0.46D-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 0.000048225 -0.000348401 -0.000441462 2 9 0.000082422 -0.000901232 0.000136936 3 9 0.000884606 -0.000363939 -0.000664221 4 8 0.001027862 0.000328972 0.000058881 5 7 0.000262875 0.001824346 0.000740903 6 7 0.000410660 -0.000637171 0.000203117 7 7 0.000597659 0.000395012 0.000032363 8 7 -0.000625819 0.000411832 0.000086892 9 7 -0.000642151 0.000349559 -0.000111537 10 6 -0.001156915 0.000229758 0.000105098 11 6 0.000072735 -0.001241794 0.000327686 12 6 0.000086930 -0.001160986 -0.000963757 13 6 -0.001340056 0.000408206 -0.000908575 14 6 0.001274625 0.000657203 0.000283510 15 6 -0.000080105 -0.000016028 0.000386563 16 6 0.000128566 0.000018352 -0.000113524 17 6 0.000017176 -0.000002353 -0.000576512 18 6 0.000572360 -0.000566923 0.000508724 19 6 0.001456727 -0.000800738 0.000271617 20 6 0.000385798 -0.000130168 -0.000067679 21 6 0.000275446 -0.000061582 -0.000903151 22 6 0.000762955 -0.000228843 -0.000709412 23 6 -0.000786373 0.000265105 0.000395935 24 6 -0.000270646 -0.000008656 0.000635074 25 6 -0.001058262 0.000575177 0.000326383 26 6 0.000168095 -0.000639116 -0.000351683 27 6 -0.000004874 -0.000463731 -0.000284310 28 6 -0.001783839 0.000822271 0.001242547 29 6 0.001067261 -0.000476697 -0.000673167 30 6 -0.000117708 -0.000201436 0.000418413 31 6 -0.000782389 0.000920846 0.000474358 32 1 0.000041384 0.000001650 -0.000059540 33 1 0.000156441 0.000627954 -0.000553946 34 1 -0.000196411 -0.000755650 0.000575969 35 1 -0.000066269 0.000700698 -0.000066939 36 1 0.000074724 0.000183856 -0.000009637 37 1 -0.000197199 0.000124761 0.000042490 38 1 0.000203096 -0.000091765 0.000007311 39 1 -0.000128528 -0.000013695 0.000195251 40 1 -0.000065880 0.000004109 -0.000016381 41 1 -0.000041618 0.000087939 -0.000100969 42 1 -0.000109141 0.000038491 0.000097616 43 1 -0.000066952 0.000052122 -0.000052264 44 1 -0.000579748 0.000384224 -0.000178753 45 1 0.000423803 -0.000028542 0.000187252 46 1 -0.000098087 -0.000019349 -0.000045957 47 1 -0.000306972 -0.000279954 -0.000014082 48 1 0.000023512 0.000026304 0.000126570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001824346 RMS 0.000545439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227406 RMS 0.000426073 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 11 12 DE= 2.09D-04 DEPred=-1.53D-04 R=-1.37D+00 Trust test=-1.37D+00 RLast= 4.55D-01 DXMaxT set to 3.82D-01 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00243 0.00376 0.00525 0.00636 0.00882 Eigenvalues --- 0.01004 0.01201 0.01290 0.01524 0.01596 Eigenvalues --- 0.01788 0.01831 0.01840 0.01928 0.02051 Eigenvalues --- 0.02057 0.02117 0.02128 0.02134 0.02160 Eigenvalues --- 0.02173 0.02177 0.02189 0.02202 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02244 0.02253 Eigenvalues --- 0.02257 0.02289 0.02436 0.02473 0.02499 Eigenvalues --- 0.02530 0.02840 0.04390 0.04504 0.05000 Eigenvalues --- 0.05380 0.05581 0.05625 0.05871 0.05990 Eigenvalues --- 0.06223 0.07359 0.08472 0.09646 0.12695 Eigenvalues --- 0.15793 0.15940 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16013 0.16018 0.16166 0.16324 0.18004 Eigenvalues --- 0.18139 0.18947 0.20548 0.22012 0.22378 Eigenvalues --- 0.22569 0.22882 0.23428 0.23507 0.23805 Eigenvalues --- 0.24408 0.24573 0.24684 0.24944 0.24987 Eigenvalues --- 0.25002 0.25043 0.25394 0.25855 0.27751 Eigenvalues --- 0.28248 0.29208 0.29580 0.29881 0.30718 Eigenvalues --- 0.31650 0.33440 0.34305 0.34436 0.34484 Eigenvalues --- 0.34549 0.34683 0.34856 0.35245 0.35335 Eigenvalues --- 0.35397 0.35436 0.35485 0.35528 0.35640 Eigenvalues --- 0.35697 0.35931 0.36310 0.36574 0.37362 Eigenvalues --- 0.38876 0.39903 0.41438 0.42017 0.42296 Eigenvalues --- 0.43223 0.43456 0.44634 0.45179 0.46485 Eigenvalues --- 0.46677 0.46728 0.46931 0.47193 0.47470 Eigenvalues --- 0.47870 0.48092 0.49338 0.51002 0.51699 Eigenvalues --- 0.52965 0.53543 0.55244 0.58560 0.62659 Eigenvalues --- 0.64645 0.85770 1.23244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.11127589D-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: 0.37321 0.62679 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09079093 RMS(Int)= 0.00365193 Iteration 2 RMS(Cart)= 0.00622397 RMS(Int)= 0.00001356 Iteration 3 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29367 -0.00056 -0.00081 0.00003 -0.00078 3.29288 R2 3.23606 -0.00001 0.00004 -0.00055 -0.00052 3.23554 R3 2.57323 -0.00029 -0.00143 -0.00068 -0.00211 2.57111 R4 2.54444 0.00117 0.00106 0.00110 0.00216 2.54660 R5 2.66242 0.00102 0.00087 0.00112 0.00198 2.66441 R6 1.83901 0.00088 0.00100 0.00057 0.00157 1.84058 R7 2.56671 0.00008 0.00044 0.00054 0.00098 2.56768 R8 2.55071 0.00001 -0.00047 -0.00049 -0.00097 2.54974 R9 2.73088 0.00092 0.00104 0.00105 0.00209 2.73296 R10 2.50749 -0.00013 -0.00032 -0.00007 -0.00038 2.50711 R11 2.56989 -0.00053 -0.00054 -0.00010 -0.00063 2.56926 R12 2.49984 0.00018 0.00034 0.00087 0.00121 2.50105 R13 2.47150 -0.00007 -0.00036 -0.00007 -0.00043 2.47107 R14 2.60540 0.00005 0.00016 0.00029 0.00045 2.60585 R15 2.21035 -0.00064 -0.00033 0.00002 -0.00031 2.21004 R16 2.04355 0.00004 0.00007 0.00015 0.00022 2.04377 R17 2.04334 0.00019 0.00050 0.00017 0.00067 2.04401 R18 2.93547 0.00021 -0.00264 0.00045 -0.00219 2.93328 R19 2.06156 0.00069 0.00092 0.00025 0.00117 2.06273 R20 2.06435 0.00026 0.00012 -0.00012 -0.00000 2.06435 R21 2.96325 -0.00111 -0.00398 -0.00060 -0.00457 2.95868 R22 2.87256 -0.00067 -0.00023 -0.00004 -0.00027 2.87230 R23 2.88585 -0.00004 0.00100 -0.00013 0.00087 2.88673 R24 2.83593 -0.00039 -0.00049 0.00014 -0.00035 2.83558 R25 2.06731 0.00048 0.00024 -0.00009 0.00016 2.06746 R26 2.06445 -0.00007 0.00014 -0.00002 0.00011 2.06456 R27 2.06286 0.00040 0.00046 0.00014 0.00060 2.06346 R28 2.06575 -0.00011 -0.00011 0.00003 -0.00008 2.06567 R29 2.59907 0.00004 -0.00001 -0.00003 -0.00004 2.59903 R30 2.04184 -0.00006 -0.00003 0.00003 0.00000 2.04185 R31 2.76635 -0.00000 -0.00024 -0.00025 -0.00049 2.76587 R32 2.68827 0.00082 0.00095 0.00005 0.00099 2.68927 R33 2.65498 -0.00062 -0.00056 -0.00001 -0.00057 2.65442 R34 2.65510 -0.00111 -0.00111 -0.00021 -0.00132 2.65378 R35 2.61346 0.00052 0.00033 0.00006 0.00039 2.61385 R36 2.05040 0.00023 0.00035 -0.00000 0.00035 2.05075 R37 2.65634 -0.00091 -0.00088 -0.00013 -0.00101 2.65533 R38 2.04969 -0.00003 0.00005 -0.00004 0.00001 2.04969 R39 2.65293 -0.00056 -0.00051 -0.00001 -0.00052 2.65241 R40 2.61595 0.00051 0.00042 0.00004 0.00046 2.61641 R41 2.05039 -0.00017 -0.00013 -0.00009 -0.00022 2.05017 R42 2.04939 0.00000 0.00003 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A47 2.20300 0.00019 0.00020 -0.00024 -0.00005 2.20295 A48 2.11527 0.00025 0.00018 -0.00002 0.00016 2.11543 A49 2.09561 0.00016 0.00056 0.00006 0.00062 2.09622 A50 2.07230 -0.00042 -0.00074 -0.00003 -0.00077 2.07153 A51 2.11050 0.00019 0.00036 -0.00004 0.00031 2.11082 A52 2.09744 -0.00015 -0.00022 0.00021 -0.00001 2.09744 A53 2.07519 -0.00004 -0.00014 -0.00017 -0.00031 2.07489 A54 2.09074 0.00035 0.00069 0.00003 0.00073 2.09146 A55 2.09965 0.00005 0.00025 -0.00014 0.00010 2.09975 A56 2.09279 -0.00040 -0.00094 0.00011 -0.00083 2.09196 A57 2.09467 0.00056 0.00078 0.00021 0.00098 2.09566 A58 2.09657 0.00014 0.00058 -0.00022 0.00036 2.09692 A59 2.09195 -0.00070 -0.00135 0.00001 -0.00134 2.09061 A60 2.09069 0.00041 0.00088 -0.00010 0.00079 2.09148 A61 2.09205 -0.00036 -0.00072 0.00021 -0.00051 2.09154 A62 2.10045 -0.00005 -0.00016 -0.00012 -0.00028 2.10017 A63 2.11019 0.00017 0.00017 0.00012 0.00028 2.11047 A64 2.08024 -0.00015 0.00012 0.00026 0.00038 2.08062 A65 2.09276 -0.00002 -0.00029 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A84 3.15049 -0.00082 -0.00236 -0.00907 -0.01144 3.13906 A85 3.14153 0.00002 0.00028 -0.00228 -0.00200 3.13953 D1 -0.00224 0.00007 0.00091 0.00132 0.00223 -0.00001 D2 -3.12179 -0.00021 -0.00866 -0.00518 -0.01381 -3.13560 D3 0.00658 -0.00011 -0.00090 -0.00117 -0.00206 0.00451 D4 -3.11429 -0.00007 -0.00273 -0.00125 -0.00397 -3.11827 D5 1.22300 -0.00015 0.01279 0.00152 0.01432 1.23732 D6 -0.87634 0.00013 0.01200 0.00275 0.01474 -0.86160 D7 -2.96828 0.00069 0.00903 0.00239 0.01142 -2.95686 D8 0.00784 0.00017 -0.00079 0.00460 0.00381 0.01166 D9 3.03043 0.00030 0.01482 0.00195 0.01682 3.04725 D10 -0.01002 -0.00018 0.00091 -0.00434 -0.00344 -0.01346 D11 -3.13784 -0.00016 0.00157 -0.00251 -0.00095 -3.13879 D12 -3.02380 -0.00012 -0.01509 -0.00135 -0.01642 -3.04021 D13 0.13157 -0.00009 -0.01443 0.00048 -0.01393 0.11764 D14 -1.26269 -0.00021 -0.07698 -0.01163 -0.08860 -1.35129 D15 2.89045 -0.00041 -0.08152 -0.01186 -0.09338 2.79707 D16 0.85197 -0.00008 -0.08212 -0.01077 -0.09290 0.75907 D17 1.73692 -0.00018 -0.05889 -0.01490 -0.07378 1.66313 D18 -0.39313 -0.00038 -0.06343 -0.01514 -0.07857 -0.47170 D19 -2.43160 -0.00005 -0.06403 -0.01405 -0.07809 -2.50969 D20 -0.00350 -0.00012 0.00045 -0.00361 -0.00315 -0.00665 D21 3.12597 -0.00001 0.00148 -0.00077 0.00071 3.12668 D22 -0.00219 0.00001 0.00006 0.00115 0.00121 -0.00098 D23 -3.13140 -0.00010 -0.00099 -0.00174 -0.00273 -3.13414 D24 0.00720 0.00010 -0.00058 0.00195 0.00138 0.00858 D25 3.13410 0.00009 -0.00119 0.00002 -0.00115 3.13294 D26 -0.00279 -0.00000 -0.00066 -0.00108 -0.00174 -0.00453 D27 3.11672 0.00026 0.00891 0.00538 0.01431 3.13103 D28 0.00811 -0.00009 -0.00007 0.00015 0.00009 0.00820 D29 -3.13729 -0.00013 -0.00170 -0.00135 -0.00306 -3.14034 D30 1.30468 -0.00044 -0.07690 -0.02207 -0.09897 1.20571 D31 -2.86879 -0.00024 -0.07501 -0.02143 -0.09645 -2.96524 D32 -0.74788 -0.00117 -0.07477 -0.02470 -0.09947 -0.84734 D33 -2.88492 0.00012 -0.06868 -0.02117 -0.08985 -2.97477 D34 -0.77520 0.00031 -0.06680 -0.02053 -0.08733 -0.86253 D35 1.34571 -0.00061 -0.06655 -0.02379 -0.09034 1.25537 D36 -0.80734 -0.00005 -0.06523 -0.02200 -0.08723 -0.89457 D37 1.30238 0.00015 -0.06335 -0.02136 -0.08471 1.21767 D38 -2.85990 -0.00078 -0.06310 -0.02463 -0.08773 -2.94762 D39 -0.97425 -0.00004 -0.01336 -0.00671 -0.02007 -0.99433 D40 1.16612 -0.00046 -0.01455 -0.00485 -0.01940 1.14672 D41 -3.06074 -0.00023 -0.01321 -0.00550 -0.01871 -3.07945 D42 -3.08187 0.00020 -0.01226 -0.00776 -0.02003 -3.10190 D43 -0.94150 -0.00022 -0.01346 -0.00590 -0.01935 -0.96085 D44 1.11482 0.00001 -0.01212 -0.00655 -0.01867 1.09616 D45 1.07945 0.00022 -0.01049 -0.00457 -0.01507 1.06439 D46 -3.06336 -0.00020 -0.01169 -0.00270 -0.01439 -3.07775 D47 -1.00704 0.00003 -0.01035 -0.00335 -0.01370 -1.02074 D48 0.03759 -0.00008 -0.01629 0.00759 -0.00869 0.02890 D49 -3.08202 -0.00026 -0.01382 0.00815 -0.00567 -3.08769 D50 2.12349 0.00021 -0.02016 0.01006 -0.01010 2.11338 D51 -0.99612 0.00003 -0.01769 0.01061 -0.00708 -1.00320 D52 -2.05156 -0.00039 -0.02016 0.00601 -0.01414 -2.06570 D53 1.11201 -0.00057 -0.01769 0.00657 -0.01112 1.10089 D54 1.02317 0.00028 -0.00314 0.00273 -0.00041 1.02276 D55 3.11986 0.00031 -0.00342 0.00279 -0.00063 3.11923 D56 -1.06990 0.00031 -0.00285 0.00227 -0.00058 -1.07048 D57 -1.10660 -0.00027 -0.00716 -0.00119 -0.00835 -1.11495 D58 0.99009 -0.00024 -0.00744 -0.00113 -0.00857 0.98152 D59 3.08351 -0.00024 -0.00687 -0.00165 -0.00851 3.07500 D60 3.09618 -0.00003 -0.00369 0.00111 -0.00259 3.09359 D61 -1.09031 -0.00000 -0.00398 0.00117 -0.00280 -1.09312 D62 1.00311 -0.00000 -0.00340 0.00065 -0.00275 1.00036 D63 2.20814 -0.00002 0.02293 0.01102 0.03395 2.24209 D64 -0.90938 -0.00032 0.01249 0.00396 0.01644 -0.89293 D65 -1.93227 0.00044 0.02474 0.01384 0.03859 -1.89368 D66 1.23340 0.00014 0.01430 0.00678 0.02108 1.25448 D67 0.15682 0.00024 0.02166 0.01182 0.03348 0.19030 D68 -2.96070 -0.00006 0.01122 0.00475 0.01597 -2.94473 D69 -0.00969 0.00014 0.00075 0.00084 0.00159 -0.00810 D70 3.13601 0.00019 0.00251 0.00246 0.00497 3.14099 D71 3.10894 0.00009 0.00278 0.00093 0.00371 3.11264 D72 -0.02855 0.00014 0.00454 0.00255 0.00709 -0.02146 D73 3.01236 0.00003 -0.00103 -0.00017 -0.00120 3.01116 D74 -0.12531 -0.00005 -0.00287 -0.00181 -0.00468 -0.12999 D75 -0.13354 -0.00001 -0.00288 -0.00187 -0.00476 -0.13829 D76 3.01198 -0.00010 -0.00472 -0.00351 -0.00823 3.00374 D77 -3.14112 -0.00009 -0.00218 -0.00164 -0.00383 3.13824 D78 -0.01006 -0.00008 -0.00242 -0.00124 -0.00367 -0.01373 D79 -0.00339 0.00000 -0.00037 -0.00003 -0.00040 -0.00379 D80 3.12766 0.00001 -0.00061 0.00037 -0.00024 3.12743 D81 3.13841 0.00012 0.00270 0.00202 0.00472 -3.14006 D82 -0.00693 0.00005 0.00171 0.00098 0.00269 -0.00424 D83 0.00064 0.00003 0.00090 0.00042 0.00132 0.00196 D84 3.13849 -0.00004 -0.00008 -0.00061 -0.00070 3.13779 D85 0.00388 -0.00003 -0.00046 -0.00041 -0.00086 0.00302 D86 3.13979 -0.00000 -0.00024 0.00011 -0.00013 3.13967 D87 -3.12731 -0.00003 -0.00022 -0.00080 -0.00102 -3.12833 D88 0.00861 -0.00001 0.00000 -0.00029 -0.00029 0.00832 D89 3.13867 0.00003 0.00067 0.00056 0.00122 3.13989 D90 -0.00161 0.00003 0.00076 0.00046 0.00122 -0.00039 D91 0.00274 0.00000 0.00044 0.00004 0.00049 0.00322 D92 -3.13755 0.00000 0.00054 -0.00005 0.00049 -3.13706 D93 -3.14138 -0.00000 -0.00014 -0.00017 -0.00031 3.14150 D94 0.00151 0.00002 0.00012 0.00034 0.00046 0.00197 D95 -0.00110 -0.00000 -0.00024 -0.00007 -0.00031 -0.00141 D96 -3.14139 0.00002 0.00002 0.00044 0.00046 -3.14094 D97 0.00157 -0.00003 -0.00060 -0.00037 -0.00097 0.00060 D98 -3.13625 0.00004 0.00039 0.00067 0.00106 -3.13519 D99 -3.14133 -0.00005 -0.00086 -0.00088 -0.00174 3.14012 D100 0.00404 0.00002 0.00014 0.00016 0.00029 0.00433 D101 -3.12898 0.00002 0.00431 0.00088 0.00520 -3.12378 D102 0.01211 -0.00007 0.00326 0.00086 0.00412 0.01623 D103 -0.00820 0.00016 0.00197 0.00033 0.00230 -0.00590 D104 3.13288 0.00007 0.00092 0.00031 0.00123 3.13411 D105 0.01674 -0.00028 -0.00835 0.00135 -0.00699 0.00975 D106 3.12691 0.00008 -0.00348 -0.00097 -0.00445 3.12246 D107 -3.10365 -0.00047 -0.00595 0.00187 -0.00408 -3.10773 D108 0.00651 -0.00010 -0.00108 -0.00045 -0.00153 0.00498 D109 -3.14043 -0.00006 -0.00056 -0.00022 -0.00078 -3.14121 D110 0.00291 -0.00009 -0.00096 0.00007 -0.00089 0.00202 D111 0.00167 0.00003 0.00049 -0.00020 0.00030 0.00197 D112 -3.13818 -0.00001 0.00010 0.00009 0.00019 -3.13798 D113 -3.13527 -0.00007 -0.00145 -0.00008 -0.00153 -3.13680 D114 0.00024 0.00001 0.00003 0.00002 0.00005 0.00028 D115 0.00458 -0.00004 -0.00105 -0.00037 -0.00142 0.00315 D116 3.14008 0.00005 0.00043 -0.00027 0.00015 3.14023 D117 -0.00633 0.00009 0.00194 0.00025 0.00219 -0.00414 D118 3.12959 0.00015 0.00277 -0.00037 0.00240 3.13199 D119 3.14144 0.00001 0.00044 0.00015 0.00059 -3.14116 D120 -0.00583 0.00006 0.00127 -0.00047 0.00080 -0.00503 D121 3.11135 0.00031 0.00393 -0.00217 0.00177 3.11312 D122 0.00081 -0.00002 -0.00089 0.00016 -0.00073 0.00007 D123 -0.02469 0.00026 0.00312 -0.00156 0.00156 -0.02313 D124 -3.13523 -0.00007 -0.00171 0.00077 -0.00094 -3.13617 Item Value Threshold Converged? Maximum Force 0.002227 0.000002 NO RMS Force 0.000426 0.000001 NO Maximum Displacement 0.713409 0.000006 NO RMS Displacement 0.092811 0.000004 NO Predicted change in Energy=-2.854924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874607 8.152741 6.746486 2 9 0 -1.801635 10.942932 2.992453 3 9 0 2.390711 9.340294 -0.059621 4 8 0 1.185427 8.336327 4.476083 5 7 0 1.075109 11.292487 4.956273 6 7 0 2.357974 11.063567 5.341080 7 7 0 2.212434 12.977981 4.119722 8 7 0 -0.466148 7.292993 6.523434 9 7 0 3.543964 3.943628 12.082988 10 6 0 2.988960 12.105847 4.816055 11 6 0 1.014445 12.425611 4.226298 12 6 0 0.022249 10.334348 5.211253 13 6 0 0.051411 9.135764 4.225379 14 6 0 -1.256933 8.294691 4.404657 15 6 0 -1.250852 7.068691 3.493385 16 6 0 -1.412220 7.881208 5.838704 17 6 0 -2.140888 7.425869 8.112083 18 6 0 -0.856570 7.030194 7.819595 19 6 0 2.793662 4.468494 11.355457 20 6 0 0.076437 6.374355 8.736979 21 6 0 -0.224855 6.230051 10.101333 22 6 0 0.659199 5.605799 10.962713 23 6 0 1.879415 5.109793 10.473359 24 6 0 2.193747 5.250455 9.112667 25 6 0 1.299467 5.875371 8.260197 26 6 0 0.168400 9.633683 2.794069 27 6 0 1.242439 9.248440 1.989788 28 6 0 1.343135 9.730039 0.693187 29 6 0 0.409247 10.596834 0.145168 30 6 0 -0.662388 10.993581 0.937522 31 6 0 -0.760265 10.509402 2.231690 32 1 0 4.053496 12.241398 4.950485 33 1 0 0.085379 12.800186 3.818270 34 1 0 1.020757 7.886980 5.324392 35 1 0 -2.103823 8.934392 4.139107 36 1 0 -2.691607 7.315288 9.035099 37 1 0 -1.157289 6.618431 10.498075 38 1 0 0.416864 5.501540 12.014792 39 1 0 3.135359 4.867271 8.733791 40 1 0 1.539147 5.979062 7.207591 41 1 0 1.993659 8.575536 2.383401 42 1 0 0.523212 10.952617 -0.872236 43 1 0 -1.418439 11.675996 0.566797 44 1 0 -0.928725 10.866129 5.145396 45 1 0 0.137682 9.963442 6.232260 46 1 0 -0.384243 6.439312 3.708947 47 1 0 -2.155491 6.475020 3.640060 48 1 0 -1.205769 7.368939 2.443293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.798875 0.000000 3 F 8.686596 5.427648 0.000000 4 O 4.655353 4.232976 4.799298 0.000000 5 N 5.353796 3.500634 5.540854 2.996939 0.000000 6 N 6.150446 4.778384 5.669066 3.092075 1.358758 7 N 7.487378 4.639495 5.543596 4.767252 2.198685 8 N 2.567021 5.251039 7.462553 2.829822 4.563707 9 N 9.348419 12.657153 13.337801 9.095247 10.530482 10 C 7.330418 5.256206 5.637234 4.192565 2.084236 11 C 6.303451 3.413358 5.457324 4.100472 1.349264 12 C 3.938036 2.935984 5.863434 2.426015 1.446222 13 C 3.985461 2.867010 4.886244 1.409944 2.496722 14 C 2.849770 3.050278 5.859041 2.443758 3.837901 15 C 3.793997 3.945128 5.571805 2.916856 5.038908 16 C 1.742520 4.198445 7.168085 2.968440 4.313040 17 C 1.712174 6.220566 9.538194 5.011368 5.937383 18 C 2.546398 6.285217 8.829690 4.129746 5.486086 19 C 8.182027 11.531476 12.417762 8.054337 9.511565 20 C 3.979118 7.576188 9.567279 4.820210 6.283240 21 C 4.687528 8.673734 10.943481 6.169987 7.334154 22 C 6.062282 9.902815 11.765901 7.057554 8.281831 23 C 6.763862 10.175440 11.362315 6.845397 8.325314 24 C 6.301610 9.264145 10.044722 5.660144 7.418431 25 C 4.990053 7.940160 9.078318 4.515399 6.349126 26 C 5.203334 2.373716 3.628814 2.355132 2.872087 27 C 6.385672 3.625331 2.350966 2.648936 3.606406 28 C 7.544512 4.080112 1.347603 4.034551 4.548295 29 C 7.767541 3.621438 2.355213 4.946632 4.906530 30 C 6.834351 2.350147 3.612348 4.795501 4.388462 31 C 5.514316 1.360573 4.067624 3.680391 3.377155 32 H 8.242654 6.308920 6.023489 4.868312 3.125900 33 H 6.239768 2.773479 5.685371 4.644229 2.132551 34 H 4.155339 4.768929 5.742516 0.973991 3.425777 35 H 2.829048 2.332459 6.164001 3.360118 4.041532 36 H 2.443883 7.103902 10.613412 6.071123 6.829574 37 H 4.402011 8.686245 11.465678 6.686095 7.585642 38 H 6.754087 10.767222 12.822774 8.090664 9.153745 39 H 7.131857 9.708271 9.893762 5.827921 7.732896 40 H 4.941530 7.319031 8.052044 3.625321 5.789322 41 H 6.550977 4.514395 2.590532 2.256054 3.852951 42 H 8.799398 4.510081 2.597591 5.990660 5.864437 43 H 7.261013 2.562817 4.511931 5.763334 5.062841 44 H 3.703029 2.324444 6.359169 3.364152 2.057401 45 H 3.552035 3.900859 6.712095 2.613319 2.067190 46 H 4.285370 4.775453 5.506193 2.578958 5.219084 47 H 3.603021 4.528448 6.524215 3.914732 5.947872 48 H 4.681543 3.664705 4.804735 3.284188 5.187650 6 7 8 9 10 6 N 0.000000 7 N 2.275496 0.000000 8 N 4.857041 6.728427 0.000000 9 N 9.876913 12.116358 7.629409 0.000000 10 C 1.326704 1.359592 6.165750 10.942494 0.000000 11 C 2.214267 1.323499 5.814874 11.835121 2.085371 12 C 2.450352 3.602381 3.348163 10.023199 3.477896 13 C 3.206470 4.409515 2.990774 10.044811 4.218944 14 C 4.648775 5.835315 2.473451 10.046748 5.720294 15 C 5.691804 6.877962 3.138036 10.321703 6.715535 16 C 4.958770 6.486148 1.307634 8.891534 6.185772 17 C 6.414910 8.106560 2.312189 7.759615 7.686439 18 C 5.722274 7.647484 1.378958 6.860621 7.040711 19 C 8.936304 11.185038 6.477083 1.169503 10.056395 20 C 6.223042 8.336032 2.457249 5.397032 7.530368 21 C 7.259056 9.341018 3.740244 4.833082 8.531574 22 C 8.017220 10.177826 4.880597 3.512791 9.244448 23 C 7.875069 10.118695 5.086249 2.592599 9.065371 24 C 6.931385 9.200245 4.236877 3.514782 8.129553 25 C 6.046408 8.271887 2.853663 4.835611 7.316784 26 C 3.650489 4.137604 4.448555 11.404173 4.260937 27 C 3.971179 4.403065 5.224652 11.632314 4.382111 28 C 4.940759 4.800619 6.573012 12.963556 5.035002 29 C 5.568921 4.971763 7.236295 14.021524 5.545199 30 C 5.340301 4.725340 6.703378 13.842567 5.441737 31 C 4.438336 4.300638 5.371300 12.596978 4.825378 32 H 2.101106 2.149938 6.883899 10.953776 1.081519 33 H 3.240291 2.155655 6.160460 12.597857 3.147772 34 H 3.446612 5.365596 2.000352 8.221631 4.683063 35 H 5.087804 5.914479 3.325836 10.950363 6.037617 36 H 7.293397 8.959723 3.355834 7.716221 8.545094 37 H 7.662304 9.616772 4.090290 5.636337 8.921237 38 H 8.901824 11.020589 5.843288 3.494352 10.102196 39 H 7.106961 9.376835 4.872438 3.498171 8.232076 40 H 5.477821 7.679396 2.493129 5.650821 6.734901 41 H 3.882124 4.737530 4.983518 10.860019 4.401310 42 H 6.479503 5.645813 8.310693 15.036246 6.306069 43 H 6.118018 5.244204 7.456481 14.732197 6.137274 44 H 3.298434 3.921582 3.857495 10.772935 4.122332 45 H 2.633282 4.225501 2.753306 9.059356 3.837359 46 H 5.618482 7.047387 2.942247 9.580387 6.686838 47 H 6.657297 7.848398 3.440466 10.496417 7.717160 48 H 5.894719 6.779077 4.147332 11.279026 6.757518 11 12 13 14 15 11 C 0.000000 12 C 2.515545 0.000000 13 C 3.427904 1.552225 0.000000 14 C 4.717570 2.539115 1.565665 0.000000 15 C 5.862194 3.903380 2.550391 1.527589 0.000000 16 C 5.398162 2.910205 2.513751 1.500524 2.487316 17 C 7.074806 4.642546 4.778743 3.909123 4.717214 18 C 6.747073 4.300372 4.263360 3.663474 4.344310 19 C 10.830800 8.935336 8.952171 8.908464 9.215818 20 C 7.605511 5.302379 5.289663 4.922863 5.453354 21 C 8.627680 6.388991 6.560970 6.146548 6.739508 22 C 9.592462 7.472896 7.630316 7.342330 7.847242 23 C 9.658940 7.644266 7.654233 7.537201 7.896574 24 C 8.760720 6.766270 6.600819 6.583307 6.837220 25 C 7.698001 5.550660 5.335500 5.220487 5.536302 26 C 3.249913 2.520926 1.519953 2.533469 3.013719 27 C 3.892090 3.611910 2.535569 3.603899 3.637116 28 C 4.456121 4.745824 3.807637 4.753481 4.653241 29 C 4.512905 5.087621 4.348666 5.120474 5.139482 30 C 3.959611 4.378138 3.843306 4.433792 4.720539 31 C 3.286322 3.085575 2.553527 3.142198 3.697437 32 H 3.129571 4.467190 5.117365 6.638906 7.550904 33 H 1.081645 2.832797 3.687124 4.737629 5.894157 34 H 4.669585 2.645644 1.925337 2.489983 3.030246 35 H 4.681859 2.762165 2.166339 1.094055 2.150664 36 H 7.935665 5.576875 5.828523 4.945555 5.731245 37 H 8.819011 6.568853 6.866195 6.320563 7.019769 38 H 10.438414 8.354633 8.603260 8.277526 8.823356 39 H 9.052308 7.210316 6.932282 7.055554 7.179620 40 H 7.121897 5.025422 4.590393 4.586572 4.771448 41 H 4.379293 3.869965 2.734789 3.838060 3.745598 42 H 5.329734 6.135312 5.432240 6.170825 6.106622 43 H 4.457890 5.044460 4.690252 5.117468 5.460793 44 H 2.655679 1.091549 2.191178 2.696054 4.153726 45 H 3.294673 1.092406 2.172571 2.840742 4.220077 46 H 6.169258 4.194457 2.779811 2.165186 1.092518 47 H 6.767695 4.701661 3.506076 2.168690 1.091939 48 H 5.803308 4.238312 2.806778 2.169466 1.093103 16 17 18 19 20 16 C 0.000000 17 C 2.430338 0.000000 18 C 2.226409 1.375347 0.000000 19 C 7.731147 6.604190 5.691119 0.000000 20 C 3.589805 2.532332 1.463633 4.227535 0.000000 21 C 4.722940 3.009698 2.499125 3.713133 1.404658 22 C 5.976934 4.390812 3.769039 2.450234 2.425734 23 C 6.324210 5.206022 4.268023 1.423099 2.804436 24 C 5.535585 4.952036 3.760844 2.449790 2.426375 25 C 4.152139 3.776510 2.485205 3.713833 1.404318 26 C 3.852185 6.203912 5.751923 10.337724 6.778632 27 C 4.871416 7.228497 6.581269 10.628732 7.425935 28 C 6.122622 8.513967 7.931806 11.977975 8.807254 29 C 6.565723 8.945946 8.556870 12.996637 9.579108 30 C 5.854118 8.147936 7.944121 12.769276 9.094759 31 C 4.510321 6.781838 6.583224 11.505047 7.753546 32 H 7.047996 8.459044 7.713442 10.150315 8.035965 33 H 5.524608 7.230241 7.084537 11.556863 8.092285 34 H 2.486751 4.240265 3.237974 7.155626 3.850392 35 H 2.115689 4.249889 4.327539 9.798230 5.696292 36 H 3.489131 1.080499 2.219480 6.601248 2.938758 37 H 4.834184 2.704141 2.726580 4.579012 2.164049 38 H 6.866763 5.047402 4.643070 2.674150 3.409069 39 H 6.176230 5.896756 4.631359 2.673745 3.410032 40 H 3.768631 4.056355 2.686799 4.589163 2.152859 41 H 4.901146 7.157795 6.329621 9.899778 6.992060 42 H 7.629951 10.012660 9.635202 14.025522 10.653501 43 H 6.495649 8.690044 8.631468 13.641300 9.853625 44 H 3.102289 4.701698 4.676637 9.661819 5.838308 45 H 2.625411 3.894213 3.480246 7.968427 4.377090 46 H 2.769777 4.842180 4.179672 8.511893 5.049510 47 H 2.713642 4.572015 4.411794 9.383369 5.565089 48 H 3.440038 5.745683 5.398269 10.189931 6.499518 21 22 23 24 25 21 C 0.000000 22 C 1.383191 0.000000 23 C 2.412743 1.405140 0.000000 24 C 2.790467 2.429770 1.403593 0.000000 25 C 2.416431 2.790378 2.412578 1.384544 0.000000 26 C 8.070655 9.120936 9.075496 7.952320 6.729248 27 C 8.778427 9.701669 9.460714 8.223398 7.120314 28 C 10.159809 11.087844 10.829867 9.574855 8.492350 29 C 10.890184 11.916047 11.787304 10.591706 9.430716 30 C 10.337219 11.457716 11.489643 10.391054 9.146940 31 C 8.973895 10.113900 10.200431 9.150440 7.877794 32 H 8.998434 9.575976 9.278392 8.345999 7.685387 33 H 9.096142 10.155370 10.327193 9.459085 8.316116 34 H 5.207315 6.093043 5.912860 4.762162 3.569761 35 H 6.811176 8.079320 8.403361 7.535038 6.158195 36 H 2.898183 4.226813 5.275134 5.304360 4.313063 37 H 1.085208 2.130948 3.390895 3.875584 3.405273 38 H 2.145659 1.084650 2.160680 3.412139 3.875013 39 H 3.875355 3.412461 2.159238 1.084901 2.147337 40 H 3.398300 3.874864 3.396564 2.142121 1.084517 41 H 8.365978 9.176314 8.801809 7.508610 6.504578 42 H 11.970023 12.987416 12.833565 11.619105 10.477706 43 H 11.044924 12.216339 12.334132 11.285715 10.011127 44 H 6.822753 8.002109 8.331160 7.551481 6.290826 45 H 5.388819 6.452768 6.676710 5.893759 4.708991 46 H 6.397796 7.375679 7.255965 6.104064 4.885364 47 H 6.747994 7.892989 8.052222 7.096820 5.800171 48 H 7.804155 8.897600 8.894046 7.779796 6.507175 26 27 28 29 30 26 C 0.000000 27 C 1.396008 0.000000 28 C 2.408940 1.386814 0.000000 29 C 2.828842 2.432077 1.387013 0.000000 30 C 2.446692 2.789470 2.382931 1.390552 0.000000 31 C 1.394838 2.378942 2.720054 2.393528 1.385236 32 H 5.152114 5.062170 5.637159 6.251097 6.316683 33 H 3.329057 4.158970 4.557838 4.295501 3.481621 34 H 3.190614 3.608643 4.994883 5.877212 5.632813 35 H 2.731507 3.989444 4.938516 5.003077 4.070398 36 H 7.246036 8.297602 9.575890 9.970692 9.122408 37 H 8.378597 9.223155 10.586314 11.201089 10.525732 38 H 10.107327 10.734129 12.120929 12.917045 12.411011 39 H 8.173238 8.261922 9.566080 10.678203 10.617738 40 H 5.891891 6.164604 7.519688 8.513419 8.325018 41 H 2.149394 1.082618 2.147762 3.406713 3.871962 42 H 3.912451 3.407739 2.148841 1.083827 2.163920 43 H 3.413187 3.872751 3.380682 2.163977 1.083854 44 H 2.872515 4.157972 5.125838 5.183143 4.218221 45 H 3.454105 4.441878 5.673528 6.125979 5.453031 46 H 3.368444 3.673255 4.786181 5.533094 5.338495 47 H 4.011648 4.686276 5.614232 5.981764 5.472702 48 H 2.672162 3.119602 3.890319 4.278897 3.962404 31 32 33 34 35 31 C 0.000000 32 H 5.793441 0.000000 33 H 2.912051 4.164146 0.000000 34 H 4.428764 5.319612 5.223307 0.000000 35 H 2.814968 7.036135 4.454200 3.502138 0.000000 36 H 7.760079 9.297690 8.062943 5.279945 5.190156 37 H 9.144966 9.462864 9.185756 5.755005 6.833452 38 H 11.053208 10.418983 10.980122 7.128566 8.953476 39 H 9.449172 8.338713 9.818139 5.021372 8.068557 40 H 7.111320 7.115710 7.754268 2.730442 5.605426 41 H 3.368524 4.926600 4.852633 3.173339 4.472208 42 H 3.387936 6.930219 5.060242 6.931369 6.007337 43 H 2.136820 7.034093 3.754643 6.552941 4.554947 44 H 2.940292 5.172222 2.555435 3.564807 2.474890 45 H 4.136296 4.708039 3.725211 2.432230 3.234900 46 H 4.346184 7.409396 6.379123 2.584459 3.060623 47 H 4.495153 8.574372 6.712747 3.862533 2.510026 48 H 3.178956 7.595179 5.749441 3.677842 2.476476 36 37 38 39 40 36 H 0.000000 37 H 2.231600 0.000000 38 H 4.672349 2.454757 0.000000 39 H 6.327488 4.960452 4.307840 0.000000 40 H 4.798392 4.301957 4.959508 2.472500 0.000000 41 H 8.233167 8.922257 10.232274 7.441920 5.497370 42 H 11.032701 12.283860 13.992892 11.667497 9.542116 43 H 9.609832 11.147979 13.135784 11.567005 9.235936 44 H 5.553918 6.837130 8.819184 8.085768 5.850338 45 H 4.782625 5.573439 7.309185 6.419866 4.334819 46 H 5.870192 6.835345 8.396919 6.333085 4.018927 47 H 5.486339 6.931763 8.814806 7.518247 5.159807 48 H 6.757403 8.089816 9.886036 8.042020 5.671407 41 42 43 44 45 41 H 0.000000 42 H 4.290908 0.000000 43 H 4.955332 2.522717 0.000000 44 H 4.627717 6.190921 4.675391 0.000000 45 H 4.492734 7.183381 6.119790 1.770124 0.000000 46 H 3.460484 6.494661 6.193991 4.685782 4.365662 47 H 4.817345 6.898198 6.085914 4.801336 4.913984 48 H 3.419913 5.179272 4.702894 4.428144 4.784619 46 47 48 46 H 0.000000 47 H 1.772947 0.000000 48 H 1.772284 1.770117 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): 0.2419241 0.0696504 0.0647240 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 3124.9444831468 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.002759 -0.002322 -0.001530 Rot= 1.000000 -0.000215 -0.000479 -0.000412 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1278 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2498 549. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28955470 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000053087 0.000024872 -0.000248537 2 9 -0.000246056 -0.000154788 -0.000378988 3 9 0.000241627 -0.000099699 -0.000198313 4 8 0.000092902 0.000346067 -0.000183018 5 7 0.000444193 0.000172690 0.000027987 6 7 0.000152539 -0.000420024 0.000662955 7 7 -0.000034350 0.000325528 -0.000226166 8 7 -0.000278892 0.000293059 -0.000019652 9 7 -0.000178240 0.000055089 -0.000291612 10 6 -0.001092206 -0.000099888 -0.000410788 11 6 0.000379670 -0.000199685 0.000296854 12 6 0.000182508 -0.000612473 -0.000285826 13 6 -0.000624326 0.000366522 -0.000189293 14 6 0.000549885 0.000381704 0.000114630 15 6 -0.000013164 -0.000037285 0.000158998 16 6 0.000046505 -0.000144501 -0.000042433 17 6 -0.000004887 -0.000045050 -0.000294827 18 6 0.000327658 -0.000246154 0.000185113 19 6 0.000408251 -0.000147031 0.000649959 20 6 0.000201637 -0.000084237 -0.000027690 21 6 0.000183495 -0.000019281 -0.000448563 22 6 0.000386698 -0.000141073 -0.000303616 23 6 -0.000156163 0.000003966 -0.000085096 24 6 -0.000227573 0.000013175 0.000329055 25 6 -0.000498786 0.000251134 0.000112882 26 6 0.000303570 -0.000315989 0.000077028 27 6 0.000020912 -0.000175350 0.000081763 28 6 -0.000634278 0.000302805 0.000450838 29 6 0.000442690 -0.000234018 -0.000275751 30 6 -0.000069611 -0.000077944 0.000218544 31 6 -0.000208087 0.000316403 0.000098983 32 1 -0.000063442 0.000005465 -0.000011738 33 1 0.000023145 0.000309320 -0.000076578 34 1 -0.000034598 -0.000253838 0.000179483 35 1 -0.000135089 0.000369795 -0.000080432 36 1 0.000052076 0.000069849 -0.000018224 37 1 -0.000090772 0.000070966 0.000013804 38 1 0.000117469 -0.000050498 0.000011841 39 1 -0.000050654 -0.000008313 0.000105366 40 1 -0.000045721 0.000039136 -0.000010053 41 1 0.000021820 -0.000013302 0.000046104 42 1 -0.000043252 0.000006646 0.000047456 43 1 -0.000038839 0.000029488 -0.000025267 44 1 0.000008673 -0.000000061 0.000090750 45 1 0.000357044 -0.000017638 0.000104903 46 1 -0.000010577 -0.000015447 -0.000017814 47 1 -0.000129942 -0.000139856 0.000004228 48 1 0.000017624 -0.000000259 0.000080749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092206 RMS 0.000251888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882375 RMS 0.000204935 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= -2.27D-04 DEPred=-2.85D-04 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 6.4193D-01 1.0799D+00 Trust test= 7.94D-01 RLast= 3.60D-01 DXMaxT set to 6.42D-01 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00277 0.00381 0.00640 0.00740 0.00886 Eigenvalues --- 0.01011 0.01222 0.01329 0.01495 0.01615 Eigenvalues --- 0.01786 0.01827 0.01844 0.01935 0.02052 Eigenvalues --- 0.02057 0.02109 0.02127 0.02134 0.02161 Eigenvalues --- 0.02174 0.02178 0.02189 0.02204 0.02209 Eigenvalues --- 0.02219 0.02230 0.02239 0.02244 0.02256 Eigenvalues --- 0.02259 0.02380 0.02454 0.02470 0.02503 Eigenvalues --- 0.02730 0.03093 0.04374 0.04473 0.05016 Eigenvalues --- 0.05374 0.05605 0.05624 0.05889 0.05947 Eigenvalues --- 0.06828 0.07398 0.08512 0.09654 0.12700 Eigenvalues --- 0.15794 0.15968 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16025 0.16163 0.16316 0.18118 Eigenvalues --- 0.18340 0.18977 0.20721 0.22005 0.22369 Eigenvalues --- 0.22515 0.22938 0.23317 0.23513 0.23833 Eigenvalues --- 0.23876 0.24543 0.24609 0.24979 0.24989 Eigenvalues --- 0.25007 0.25013 0.25339 0.25780 0.27822 Eigenvalues --- 0.29199 0.29562 0.29848 0.30383 0.30933 Eigenvalues --- 0.31871 0.33410 0.34408 0.34456 0.34486 Eigenvalues --- 0.34556 0.34681 0.34975 0.35267 0.35342 Eigenvalues --- 0.35397 0.35436 0.35484 0.35529 0.35632 Eigenvalues --- 0.35757 0.35930 0.36360 0.36672 0.37900 Eigenvalues --- 0.39079 0.39480 0.41441 0.42039 0.42290 Eigenvalues --- 0.43321 0.43692 0.44902 0.45190 0.46487 Eigenvalues --- 0.46679 0.46858 0.47006 0.47195 0.47462 Eigenvalues --- 0.47870 0.48087 0.49362 0.51037 0.51746 Eigenvalues --- 0.52962 0.53526 0.55312 0.58591 0.62692 Eigenvalues --- 0.64425 0.83242 1.23284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.46433441D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55844 0.07505 0.39089 -0.43442 1.09603 RFO-DIIS coefs: -1.31966 0.38135 0.13011 0.01105 0.11116 Iteration 1 RMS(Cart)= 0.01424549 RMS(Int)= 0.00006068 Iteration 2 RMS(Cart)= 0.00009077 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29288 -0.00025 0.00018 -0.00026 -0.00008 3.29281 R2 3.23554 0.00009 -0.00002 0.00017 0.00015 3.23569 R3 2.57111 -0.00007 -0.00028 0.00013 -0.00014 2.57097 R4 2.54660 0.00033 0.00004 0.00004 0.00008 2.54668 R5 2.66441 -0.00001 -0.00010 -0.00003 -0.00013 2.66428 R6 1.84058 0.00028 -0.00002 0.00012 0.00011 1.84068 R7 2.56768 -0.00029 0.00009 -0.00019 -0.00010 2.56758 R8 2.54974 0.00014 -0.00015 0.00038 0.00022 2.54996 R9 2.73296 -0.00012 0.00022 -0.00022 -0.00001 2.73296 R10 2.50711 0.00004 -0.00011 0.00004 -0.00007 2.50704 R11 2.56926 -0.00015 0.00009 -0.00034 -0.00024 2.56902 R12 2.50105 -0.00052 0.00014 -0.00049 -0.00035 2.50070 R13 2.47107 -0.00014 -0.00006 -0.00015 -0.00021 2.47086 R14 2.60585 -0.00008 0.00003 -0.00007 -0.00004 2.60581 R15 2.21004 -0.00032 0.00006 -0.00020 -0.00014 2.20990 R16 2.04377 -0.00006 -0.00002 -0.00005 -0.00007 2.04370 R17 2.04401 0.00011 -0.00007 0.00014 0.00007 2.04409 R18 2.93328 -0.00031 -0.00021 -0.00060 -0.00082 2.93247 R19 2.06273 -0.00001 -0.00024 0.00042 0.00018 2.06291 R20 2.06435 0.00014 -0.00015 0.00029 0.00014 2.06449 R21 2.95868 -0.00061 -0.00041 -0.00056 -0.00098 2.95770 R22 2.87230 -0.00028 0.00018 -0.00042 -0.00024 2.87205 R23 2.88673 0.00002 0.00022 0.00004 0.00026 2.88698 R24 2.83558 -0.00036 0.00004 -0.00041 -0.00036 2.83522 R25 2.06746 0.00034 -0.00007 0.00024 0.00017 2.06763 R26 2.06456 -0.00000 0.00007 -0.00003 0.00003 2.06459 R27 2.06346 0.00018 -0.00009 0.00026 0.00018 2.06364 R28 2.06567 -0.00008 0.00002 -0.00008 -0.00006 2.06561 R29 2.59903 0.00009 -0.00002 0.00005 0.00004 2.59907 R30 2.04185 -0.00005 0.00000 -0.00003 -0.00003 2.04182 R31 2.76587 0.00006 -0.00000 0.00000 0.00000 2.76587 R32 2.68927 0.00041 -0.00017 0.00056 0.00040 2.68966 R33 2.65442 -0.00030 0.00013 -0.00037 -0.00024 2.65418 R34 2.65378 -0.00054 0.00018 -0.00060 -0.00042 2.65336 R35 2.61385 0.00027 -0.00005 0.00020 0.00015 2.61400 R36 2.05075 0.00011 -0.00006 0.00022 0.00015 2.05090 R37 2.65533 -0.00048 0.00014 -0.00048 -0.00034 2.65499 R38 2.04969 -0.00001 -0.00001 0.00003 0.00003 2.04972 R39 2.65241 -0.00026 0.00010 -0.00031 -0.00021 2.65219 R40 2.61641 0.00029 -0.00005 0.00022 0.00018 2.61658 R41 2.05017 -0.00008 0.00002 -0.00006 -0.00004 2.05013 R42 2.04944 0.00000 -0.00002 0.00002 0.00001 2.04945 R43 2.63807 -0.00019 0.00005 -0.00023 -0.00018 2.63789 R44 2.63586 0.00046 0.00027 0.00038 0.00066 2.63652 R45 2.62070 -0.00021 -0.00001 -0.00013 -0.00014 2.62056 R46 2.04585 0.00004 0.00004 0.00001 0.00005 2.04590 R47 2.62107 -0.00030 0.00000 -0.00025 -0.00025 2.62083 R48 2.62776 0.00021 -0.00009 0.00028 0.00019 2.62796 R49 2.04814 -0.00005 0.00000 -0.00006 -0.00006 2.04808 R50 2.61772 -0.00003 0.00008 -0.00008 -0.00000 2.61772 R51 2.04819 0.00005 -0.00002 0.00009 0.00006 2.04825 A1 1.56051 -0.00019 -0.00004 -0.00025 -0.00029 1.56022 A2 1.85508 0.00013 -0.00028 0.00072 0.00044 1.85552 A3 1.91469 0.00028 -0.00006 0.00030 0.00025 1.91494 A4 2.12445 -0.00015 -0.00104 -0.00091 -0.00193 2.12252 A5 2.23831 -0.00013 0.00148 0.00050 0.00200 2.24031 A6 1.77686 -0.00070 0.00012 -0.00092 -0.00081 1.77605 A7 1.78035 -0.00047 -0.00003 -0.00061 -0.00064 1.77971 A8 1.95313 0.00014 -0.00008 0.00028 0.00020 1.95333 A9 2.02082 0.00074 -0.00006 0.00109 0.00102 2.02185 A10 2.11462 -0.00036 0.00001 -0.00053 -0.00052 2.11410 A11 2.14771 -0.00038 0.00005 -0.00057 -0.00052 2.14719 A12 1.93196 0.00015 0.00007 0.00015 0.00021 1.93218 A13 2.13357 0.00021 0.00023 0.00112 0.00136 2.13493 A14 2.21752 -0.00037 -0.00031 -0.00125 -0.00155 2.21597 A15 1.96700 0.00040 -0.00142 0.00133 -0.00008 1.96691 A16 1.87638 -0.00017 0.00184 0.00059 0.00242 1.87880 A17 1.88894 -0.00023 -0.00184 -0.00124 -0.00309 1.88585 A18 1.93289 -0.00000 0.00085 -0.00055 0.00030 1.93319 A19 1.90653 -0.00012 0.00050 -0.00049 0.00002 1.90655 A20 1.89005 0.00011 0.00005 0.00034 0.00039 1.89044 A21 1.91771 -0.00031 -0.00111 -0.00028 -0.00139 1.91632 A22 1.92534 0.00038 -0.00011 0.00041 0.00031 1.92564 A23 1.86636 -0.00031 -0.00074 -0.00039 -0.00112 1.86523 A24 1.90327 -0.00025 0.00128 -0.00084 0.00044 1.90371 A25 1.92473 0.00073 0.00005 0.00076 0.00081 1.92554 A26 1.92637 -0.00024 0.00056 0.00036 0.00092 1.92729 A27 1.93854 0.00025 -0.00041 0.00080 0.00040 1.93893 A28 1.92191 0.00009 -0.00002 0.00040 0.00038 1.92229 A29 1.88070 -0.00018 0.00058 -0.00052 0.00007 1.88076 A30 1.92769 -0.00034 -0.00010 -0.00123 -0.00133 1.92637 A31 1.90451 0.00008 -0.00013 0.00051 0.00038 1.90490 A32 1.88912 0.00012 0.00010 0.00004 0.00013 1.88926 A33 1.92602 0.00003 -0.00009 -0.00011 -0.00019 1.92583 A34 1.93148 0.00007 -0.00005 0.00036 0.00031 1.93180 A35 1.93135 -0.00005 0.00014 -0.00003 0.00011 1.93146 A36 1.89384 -0.00004 0.00000 -0.00008 -0.00008 1.89376 A37 1.89132 -0.00001 0.00006 -0.00019 -0.00013 1.89119 A38 1.88867 -0.00000 -0.00007 0.00005 -0.00003 1.88864 A39 1.98722 0.00016 0.00004 0.00013 0.00017 1.98739 A40 2.14336 -0.00012 -0.00023 -0.00030 -0.00052 2.14285 A41 2.15259 -0.00004 0.00015 0.00018 0.00035 2.15294 A42 1.93123 0.00023 -0.00001 0.00036 0.00035 1.93158 A43 2.10176 -0.00012 0.00006 -0.00012 -0.00006 2.10170 A44 2.25001 -0.00012 -0.00003 -0.00024 -0.00027 2.24974 A45 1.99266 -0.00034 0.00008 -0.00051 -0.00042 1.99223 A46 2.08755 0.00019 -0.00005 0.00030 0.00026 2.08781 A47 2.20295 0.00015 -0.00004 0.00021 0.00017 2.20312 A48 2.11543 0.00013 -0.00011 0.00029 0.00018 2.11560 A49 2.09622 0.00009 0.00002 0.00012 0.00014 2.09636 A50 2.07153 -0.00022 0.00009 -0.00041 -0.00031 2.07122 A51 2.11082 0.00013 -0.00004 0.00020 0.00017 2.11098 A52 2.09744 -0.00010 0.00005 -0.00023 -0.00018 2.09726 A53 2.07489 -0.00003 -0.00001 0.00002 0.00001 2.07489 A54 2.09146 0.00017 -0.00012 0.00040 0.00028 2.09175 A55 2.09975 0.00004 -0.00007 0.00024 0.00017 2.09992 A56 2.09196 -0.00021 0.00019 -0.00064 -0.00045 2.09151 A57 2.09566 0.00013 -0.00017 0.00037 0.00020 2.09585 A58 2.09692 0.00023 -0.00006 0.00044 0.00039 2.09731 A59 2.09061 -0.00036 0.00023 -0.00081 -0.00058 2.09002 A60 2.09148 0.00023 -0.00015 0.00056 0.00040 2.09188 A61 2.09154 -0.00021 0.00020 -0.00059 -0.00039 2.09115 A62 2.10017 -0.00003 -0.00004 0.00004 -0.00001 2.10016 A63 2.11047 0.00006 -0.00001 0.00005 0.00005 2.11052 A64 2.08062 -0.00009 0.00013 -0.00027 -0.00014 2.08047 A65 2.09208 0.00003 -0.00012 0.00022 0.00010 2.09218 A66 2.10755 -0.00088 -0.00075 -0.00069 -0.00143 2.10611 A67 2.13424 0.00083 0.00089 0.00036 0.00126 2.13549 A68 2.04115 0.00006 -0.00013 0.00033 0.00020 2.04135 A69 2.09287 0.00000 0.00019 -0.00021 -0.00002 2.09286 A70 2.08968 -0.00003 -0.00009 -0.00006 -0.00015 2.08953 A71 2.10063 0.00003 -0.00010 0.00027 0.00017 2.10079 A72 2.06951 -0.00008 -0.00000 -0.00003 -0.00004 2.06947 A73 2.07536 -0.00011 0.00008 -0.00020 -0.00012 2.07524 A74 2.13831 0.00019 -0.00008 0.00023 0.00016 2.13847 A75 2.06242 -0.00008 -0.00002 -0.00009 -0.00010 2.06231 A76 2.10045 0.00009 0.00005 0.00006 0.00012 2.10057 A77 2.12030 -0.00000 -0.00004 0.00002 -0.00001 2.12029 A78 2.07954 0.00009 0.00017 0.00011 0.00028 2.07982 A79 2.12036 -0.00005 -0.00010 -0.00000 -0.00010 2.12026 A80 2.08327 -0.00004 -0.00007 -0.00011 -0.00018 2.08310 A81 2.07624 0.00050 0.00061 0.00054 0.00115 2.07739 A82 2.05454 -0.00024 -0.00045 -0.00007 -0.00052 2.05402 A83 2.15206 -0.00025 -0.00013 -0.00038 -0.00051 2.15155 A84 3.13906 0.00022 0.00444 0.00105 0.00549 3.14454 A85 3.13953 0.00015 0.00325 -0.00527 -0.00201 3.13752 D1 -0.00001 -0.00002 -0.00099 0.00059 -0.00041 -0.00041 D2 -3.13560 -0.00006 -0.00026 -0.00057 -0.00086 -3.13647 D3 0.00451 0.00000 0.00101 -0.00078 0.00022 0.00473 D4 -3.11827 -0.00003 0.00021 -0.00091 -0.00071 -3.11897 D5 1.23732 -0.00019 -0.00009 0.00059 0.00050 1.23782 D6 -0.86160 0.00007 -0.00089 0.00155 0.00065 -0.86094 D7 -2.95686 0.00033 -0.00107 0.00112 0.00005 -2.95681 D8 0.01166 -0.00013 -0.00218 -0.00075 -0.00293 0.00873 D9 3.04725 -0.00011 0.00194 -0.00178 0.00018 3.04743 D10 -0.01346 0.00010 0.00210 0.00018 0.00229 -0.01117 D11 -3.13879 0.00009 0.00246 -0.00134 0.00112 -3.13768 D12 -3.04021 0.00008 -0.00219 0.00142 -0.00076 -3.04097 D13 0.11764 0.00006 -0.00183 -0.00011 -0.00194 0.11571 D14 -1.35129 0.00005 -0.01498 0.00230 -0.01267 -1.36396 D15 2.79707 -0.00008 -0.01642 0.00174 -0.01468 2.78239 D16 0.75907 0.00000 -0.01646 0.00167 -0.01480 0.74427 D17 1.66313 0.00011 -0.01016 0.00102 -0.00913 1.65401 D18 -0.47170 -0.00003 -0.01159 0.00045 -0.01114 -0.48283 D19 -2.50969 0.00005 -0.01163 0.00039 -0.01126 -2.52095 D20 -0.00665 0.00012 0.00166 0.00110 0.00277 -0.00388 D21 3.12668 0.00003 0.00054 0.00021 0.00075 3.12743 D22 -0.00098 -0.00006 -0.00048 -0.00100 -0.00148 -0.00246 D23 -3.13414 0.00003 0.00067 -0.00010 0.00058 -3.13356 D24 0.00858 -0.00003 -0.00099 0.00044 -0.00054 0.00804 D25 3.13294 -0.00001 -0.00135 0.00209 0.00073 3.13367 D26 -0.00453 0.00003 0.00068 -0.00021 0.00047 -0.00406 D27 3.13103 0.00006 0.00001 0.00095 0.00093 3.13196 D28 0.00820 -0.00003 0.00012 -0.00042 -0.00030 0.00790 D29 -3.14034 -0.00002 0.00009 -0.00049 -0.00041 -3.14075 D30 1.20571 -0.00005 -0.00853 -0.00111 -0.00963 1.19607 D31 -2.96524 0.00008 -0.00855 -0.00130 -0.00984 -2.97508 D32 -0.84734 0.00008 -0.00699 -0.00092 -0.00791 -0.85525 D33 -2.97477 0.00001 -0.00654 0.00016 -0.00637 -2.98114 D34 -0.86253 0.00013 -0.00656 -0.00003 -0.00658 -0.86911 D35 1.25537 0.00014 -0.00501 0.00036 -0.00465 1.25072 D36 -0.89457 0.00006 -0.00563 -0.00006 -0.00570 -0.90027 D37 1.21767 0.00019 -0.00565 -0.00025 -0.00590 1.21176 D38 -2.94762 0.00019 -0.00410 0.00013 -0.00397 -2.95159 D39 -0.99433 0.00011 -0.00211 -0.00003 -0.00213 -0.99646 D40 1.14672 -0.00010 -0.00252 -0.00076 -0.00328 1.14344 D41 -3.07945 -0.00002 -0.00207 -0.00080 -0.00287 -3.08233 D42 -3.10190 0.00040 -0.00148 0.00059 -0.00089 -3.10279 D43 -0.96085 0.00020 -0.00189 -0.00015 -0.00204 -0.96289 D44 1.09616 0.00028 -0.00145 -0.00018 -0.00163 1.09453 D45 1.06439 -0.00019 -0.00273 -0.00003 -0.00276 1.06163 D46 -3.07775 -0.00040 -0.00314 -0.00077 -0.00391 -3.08166 D47 -1.02074 -0.00032 -0.00270 -0.00080 -0.00350 -1.02424 D48 0.02890 -0.00006 -0.01194 0.00079 -0.01115 0.01775 D49 -3.08769 -0.00017 -0.01282 0.00043 -0.01239 -3.10008 D50 2.11338 -0.00021 -0.01368 0.00065 -0.01303 2.10035 D51 -1.00320 -0.00031 -0.01456 0.00029 -0.01428 -1.01748 D52 -2.06570 -0.00020 -0.01169 0.00033 -0.01136 -2.07706 D53 1.10089 -0.00031 -0.01257 -0.00004 -0.01261 1.08829 D54 1.02276 0.00001 -0.00054 -0.00029 -0.00083 1.02193 D55 3.11923 0.00002 -0.00062 -0.00023 -0.00085 3.11838 D56 -1.07048 0.00004 -0.00065 0.00004 -0.00061 -1.07109 D57 -1.11495 -0.00003 -0.00017 -0.00050 -0.00066 -1.11561 D58 0.98152 -0.00002 -0.00025 -0.00044 -0.00069 0.98084 D59 3.07500 -0.00001 -0.00028 -0.00016 -0.00044 3.07456 D60 3.09359 -0.00001 -0.00015 -0.00012 -0.00026 3.09333 D61 -1.09312 -0.00000 -0.00023 -0.00006 -0.00029 -1.09341 D62 1.00036 0.00001 -0.00026 0.00022 -0.00004 1.00031 D63 2.24209 -0.00001 0.00463 0.00114 0.00577 2.24786 D64 -0.89293 -0.00005 0.00539 -0.00013 0.00527 -0.88767 D65 -1.89368 0.00014 0.00404 0.00159 0.00563 -1.88805 D66 1.25448 0.00009 0.00480 0.00033 0.00513 1.25961 D67 0.19030 0.00010 0.00389 0.00151 0.00540 0.19570 D68 -2.94473 0.00006 0.00465 0.00025 0.00490 -2.93983 D69 -0.00810 0.00001 -0.00087 0.00085 -0.00001 -0.00811 D70 3.14099 0.00001 -0.00083 0.00093 0.00011 3.14109 D71 3.11264 0.00005 0.00002 0.00100 0.00102 3.11367 D72 -0.02146 0.00005 0.00006 0.00108 0.00114 -0.02032 D73 3.01116 -0.00000 -0.00041 -0.00079 -0.00121 3.00995 D74 -0.12999 -0.00002 -0.00010 -0.00134 -0.00145 -0.13143 D75 -0.13829 -0.00000 -0.00045 -0.00088 -0.00133 -0.13962 D76 3.00374 -0.00002 -0.00014 -0.00143 -0.00157 3.00217 D77 3.13824 -0.00002 0.00028 -0.00068 -0.00040 3.13785 D78 -0.01373 -0.00002 0.00030 -0.00101 -0.00071 -0.01444 D79 -0.00379 -0.00000 -0.00003 -0.00014 -0.00016 -0.00395 D80 3.12743 -0.00001 -0.00000 -0.00047 -0.00047 3.12695 D81 -3.14006 0.00003 -0.00035 0.00089 0.00054 -3.13953 D82 -0.00424 0.00002 -0.00014 0.00057 0.00043 -0.00381 D83 0.00196 0.00001 -0.00005 0.00035 0.00030 0.00227 D84 3.13779 0.00000 0.00016 0.00004 0.00020 3.13799 D85 0.00302 -0.00000 0.00015 -0.00029 -0.00014 0.00288 D86 3.13967 -0.00001 -0.00005 -0.00012 -0.00017 3.13949 D87 -3.12833 0.00000 0.00013 0.00004 0.00017 -3.12816 D88 0.00832 0.00000 -0.00008 0.00021 0.00013 0.00845 D89 3.13989 -0.00001 -0.00032 0.00056 0.00024 3.14013 D90 -0.00039 0.00000 -0.00021 0.00050 0.00030 -0.00009 D91 0.00322 -0.00000 -0.00011 0.00039 0.00027 0.00350 D92 -3.13706 0.00001 0.00000 0.00033 0.00033 -3.13672 D93 3.14150 0.00001 0.00025 -0.00035 -0.00010 3.14140 D94 0.00197 0.00001 0.00009 -0.00019 -0.00010 0.00187 D95 -0.00141 0.00001 0.00013 -0.00029 -0.00016 -0.00157 D96 -3.14094 0.00000 -0.00002 -0.00014 -0.00016 -3.14110 D97 0.00060 -0.00001 -0.00001 -0.00014 -0.00014 0.00045 D98 -3.13519 -0.00000 -0.00022 0.00018 -0.00004 -3.13523 D99 3.14012 -0.00001 0.00015 -0.00030 -0.00015 3.13997 D100 0.00433 0.00000 -0.00006 0.00002 -0.00004 0.00429 D101 -3.12378 -0.00003 0.00059 -0.00031 0.00028 -3.12350 D102 0.01623 -0.00007 0.00037 -0.00090 -0.00054 0.01570 D103 -0.00590 0.00008 0.00144 0.00004 0.00148 -0.00442 D104 3.13411 0.00004 0.00122 -0.00056 0.00066 3.13477 D105 0.00975 -0.00018 -0.00242 -0.00270 -0.00512 0.00463 D106 3.12246 0.00004 -0.00052 0.00075 0.00023 3.12269 D107 -3.10773 -0.00027 -0.00327 -0.00304 -0.00630 -3.11403 D108 0.00498 -0.00004 -0.00136 0.00041 -0.00095 0.00403 D109 -3.14121 -0.00002 -0.00045 -0.00007 -0.00052 3.14145 D110 0.00202 -0.00005 -0.00050 -0.00042 -0.00092 0.00110 D111 0.00197 0.00002 -0.00022 0.00052 0.00030 0.00227 D112 -3.13798 -0.00002 -0.00027 0.00017 -0.00010 -3.13808 D113 -3.13680 -0.00004 -0.00067 0.00001 -0.00066 -3.13746 D114 0.00028 0.00000 0.00010 0.00008 0.00017 0.00046 D115 0.00315 -0.00001 -0.00062 0.00035 -0.00027 0.00288 D116 3.14023 0.00004 0.00015 0.00042 0.00057 3.14080 D117 -0.00414 0.00004 0.00073 0.00009 0.00082 -0.00332 D118 3.13199 0.00009 0.00121 0.00080 0.00201 3.13401 D119 -3.14116 -0.00000 -0.00005 0.00002 -0.00003 -3.14119 D120 -0.00503 0.00004 0.00043 0.00073 0.00116 -0.00387 D121 3.11312 0.00022 0.00217 0.00294 0.00511 3.11822 D122 0.00007 -0.00002 0.00028 -0.00048 -0.00021 -0.00013 D123 -0.02313 0.00018 0.00169 0.00224 0.00394 -0.01919 D124 -3.13617 -0.00006 -0.00020 -0.00118 -0.00138 -3.13755 Item Value Threshold Converged? Maximum Force 0.000882 0.000002 NO RMS Force 0.000205 0.000001 NO Maximum Displacement 0.078332 0.000006 NO RMS Displacement 0.014239 0.000004 NO Predicted change in Energy=-1.672893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.880575 8.147465 6.746558 2 9 0 -1.826787 10.919965 2.972920 3 9 0 2.403524 9.356213 -0.047369 4 8 0 1.178175 8.339958 4.475508 5 7 0 1.078830 11.288290 4.961254 6 7 0 2.354004 11.054380 5.367823 7 7 0 2.238925 12.960941 4.129937 8 7 0 -0.468459 7.298234 6.522564 9 7 0 3.558305 3.952668 12.072234 10 6 0 2.999045 12.088091 4.843026 11 6 0 1.036076 12.417279 4.223430 12 6 0 0.017526 10.337823 5.209849 13 6 0 0.044216 9.139274 4.224542 14 6 0 -1.264007 8.299295 4.405315 15 6 0 -1.260822 7.073627 3.493353 16 6 0 -1.416908 7.883393 5.838718 17 6 0 -2.143869 7.420993 8.110857 18 6 0 -0.857781 7.031192 7.818165 19 6 0 2.801551 4.475657 11.350172 20 6 0 0.077693 6.377412 8.734507 21 6 0 -0.222457 6.230416 10.098695 22 6 0 0.663794 5.607673 10.959033 23 6 0 1.885169 5.115685 10.469027 24 6 0 2.198296 5.259336 9.108486 25 6 0 1.301969 5.882836 8.256978 26 6 0 0.162409 9.635387 2.792841 27 6 0 1.244431 9.258294 1.995594 28 6 0 1.347771 9.737492 0.698392 29 6 0 0.408434 10.593084 0.142470 30 6 0 -0.672152 10.980622 0.927369 31 6 0 -0.772679 10.499610 2.222513 32 1 0 4.062354 12.217715 4.991936 33 1 0 0.116225 12.796155 3.798732 34 1 0 1.014002 7.890908 5.324137 35 1 0 -2.111031 8.940013 4.142287 36 1 0 -2.693966 7.307052 9.033817 37 1 0 -1.155840 6.615825 10.496323 38 1 0 0.422367 5.501438 12.011138 39 1 0 3.140920 4.879408 8.728906 40 1 0 1.541056 5.988717 7.204452 41 1 0 2.000104 8.594121 2.395530 42 1 0 0.524459 10.946914 -0.875349 43 1 0 -1.433937 11.652783 0.549617 44 1 0 -0.930456 10.874690 5.140620 45 1 0 0.127992 9.966563 6.231358 46 1 0 -0.393924 6.443829 3.706601 47 1 0 -2.165354 6.480059 3.641790 48 1 0 -1.217981 7.374233 2.443303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799747 0.000000 3 F 8.691388 5.427983 0.000000 4 O 4.654908 4.236036 4.794859 0.000000 5 N 5.359941 3.540020 5.529380 2.989729 0.000000 6 N 6.144255 4.820025 5.675432 3.089803 1.358706 7 N 7.498369 4.694070 5.520059 4.753745 2.198789 8 N 2.567035 5.249949 7.459731 2.826133 4.555473 9 N 9.349776 12.662541 13.319782 9.089751 10.513095 10 C 7.329522 5.305702 5.633273 4.183197 2.083480 11 C 6.319623 3.464348 5.429527 4.087576 1.349381 12 C 3.944380 2.957065 5.856184 2.424423 1.446220 13 C 3.987311 2.870204 4.884938 1.409877 2.496286 14 C 2.849169 3.039143 5.864662 2.443529 3.838234 15 C 3.789468 3.922433 5.583399 2.918378 5.039056 16 C 1.742478 4.195422 7.170141 2.966689 4.311841 17 C 1.712252 6.224286 9.538371 5.009614 5.938162 18 C 2.546782 6.287919 8.826576 4.126904 5.480445 19 C 8.183030 11.538153 12.404926 8.051656 9.497263 20 C 3.979494 7.580087 9.560548 4.816816 6.273470 21 C 4.688015 8.680001 10.936590 6.167023 7.325895 22 C 6.062841 9.909664 11.756662 7.054506 8.271337 23 C 6.764671 10.181351 11.351007 6.842371 8.311847 24 C 6.301977 9.267642 10.032756 5.656444 7.402771 25 C 4.990349 7.942484 9.068624 4.511351 6.334865 26 C 5.206298 2.374756 3.628682 2.353994 2.876444 27 C 6.389152 3.626113 2.350912 2.645317 3.597701 28 C 7.549000 4.080385 1.347645 4.030939 4.544151 29 C 7.772555 3.621397 2.355053 4.944118 4.914614 30 C 6.838631 2.349711 3.612285 4.794383 4.408268 31 C 5.517498 1.360497 4.067922 3.680478 3.398648 32 H 8.237104 6.359447 6.027811 4.860266 3.125090 33 H 6.267440 2.824420 5.644239 4.630707 2.133476 34 H 4.154134 4.772158 5.738551 0.974048 3.417322 35 H 2.828879 2.316986 6.173140 3.360056 4.044789 36 H 2.443905 7.109122 10.613736 6.069476 6.831545 37 H 4.402428 8.693526 11.460727 6.683598 7.580414 38 H 6.754753 10.775366 12.813737 8.087902 9.144367 39 H 7.132202 9.710707 9.879704 5.824017 7.714998 40 H 4.941728 7.318841 8.041940 3.620380 5.773306 41 H 6.553775 4.515310 2.590615 2.250884 3.832785 42 H 8.804807 4.509795 2.597454 5.987924 5.872802 43 H 7.265128 2.561981 4.511845 5.762861 5.090127 44 H 3.717493 2.346142 6.351096 3.363564 2.059239 45 H 3.553311 3.917596 6.706191 2.613759 2.064999 46 H 4.281022 4.756804 5.513618 2.580314 5.216509 47 H 3.596022 4.502753 6.538869 3.915801 5.948512 48 H 4.677618 3.636393 4.821513 3.286951 5.189919 6 7 8 9 10 6 N 0.000000 7 N 2.276089 0.000000 8 N 4.838218 6.717205 0.000000 9 N 9.840416 12.081797 7.629317 0.000000 10 C 1.326668 1.359465 6.147127 10.897675 0.000000 11 C 2.214512 1.323312 5.809842 11.815879 2.084589 12 C 2.448987 3.602995 3.346417 10.019962 3.476702 13 C 3.210895 4.408043 2.988841 10.041711 4.220079 14 C 4.648324 5.837578 2.473411 10.046367 5.720156 15 C 5.694471 6.878513 3.139172 10.322866 6.716616 16 C 4.949411 6.485873 1.307521 8.891573 6.178311 17 C 6.399734 8.108492 2.311871 7.761223 7.675291 18 C 5.701383 7.639014 1.378936 6.861212 7.021309 19 C 8.903280 11.155644 6.478094 1.169430 10.016542 20 C 6.195981 8.319606 2.457414 5.397635 7.502652 21 C 7.231178 9.326545 3.740250 4.834992 8.503676 22 C 7.986555 10.158157 4.880804 3.515174 9.211665 23 C 7.842843 10.092435 5.087008 2.592733 9.028126 24 C 6.899228 9.170732 4.237414 3.512949 8.091183 25 C 6.016549 8.246813 2.854112 4.834540 7.282879 26 C 3.667037 4.142349 4.446472 11.398795 4.273818 27 C 3.978569 4.387943 5.221999 11.620772 4.381129 28 C 4.954825 4.791690 6.570361 12.950480 5.042818 29 C 5.594850 4.985714 7.233988 14.011997 5.571493 30 C 5.374075 4.759462 6.701319 13.838241 5.480560 31 C 4.469552 4.331995 5.369525 12.595113 4.859657 32 H 2.100738 2.149493 6.860931 10.894755 1.081481 33 H 3.240907 2.154694 6.163461 12.589916 3.146833 34 H 3.435851 5.350868 1.996291 8.217056 4.667785 35 H 5.090090 5.923693 3.325537 10.949841 6.042707 36 H 7.277635 8.963700 3.355496 7.718468 8.534134 37 H 7.636838 9.608112 4.090103 5.639066 8.897671 38 H 8.871303 11.002609 5.843500 3.498075 10.070010 39 H 7.074348 9.342125 4.873016 3.494409 8.190562 40 H 5.449315 7.651900 2.493583 5.648901 6.701077 41 H 3.874616 4.704713 4.980515 10.844799 4.381318 42 H 6.506610 5.661147 8.308301 15.025431 6.334482 43 H 6.158059 5.293381 7.454552 14.730409 6.186613 44 H 3.297208 3.926691 3.861897 10.775464 4.123334 45 H 2.623770 4.223543 2.749643 9.058135 3.830313 46 H 5.618536 7.041581 2.943673 9.581743 6.682919 47 H 6.657943 7.850975 3.442052 10.498589 7.717773 48 H 5.903844 6.782790 4.148244 11.279908 6.764794 11 12 13 14 15 11 C 0.000000 12 C 2.516864 0.000000 13 C 3.424778 1.551794 0.000000 14 C 4.720303 2.538739 1.565149 0.000000 15 C 5.862028 3.903269 2.550423 1.527726 0.000000 16 C 5.402074 2.911581 2.513500 1.500332 2.486125 17 C 7.084280 4.647082 4.779503 3.908531 4.713998 18 C 6.746758 4.301544 4.262831 3.663420 4.343758 19 C 10.815577 8.934168 8.951359 8.909546 9.218564 20 C 7.599231 5.302046 5.288552 4.922976 5.453992 21 C 8.624380 6.389773 6.560354 6.146516 6.739417 22 C 9.585285 7.472958 7.629512 7.342511 7.847900 23 C 9.645814 7.643152 7.653233 7.537989 7.898786 24 C 8.743608 6.763591 6.599006 6.583973 6.840092 25 C 7.683694 5.548125 5.333561 5.220997 5.538772 26 C 3.247892 2.521177 1.519824 2.533747 3.013124 27 C 3.871156 3.605844 2.534342 3.608142 3.645866 28 C 4.438954 4.741645 3.806685 4.757213 4.659693 29 C 4.513962 5.088841 4.348509 5.121560 5.138231 30 C 3.980709 4.385029 3.843838 4.431243 4.711201 31 C 3.309490 3.094313 2.554594 3.138059 3.686553 32 H 3.128703 4.465659 5.119680 6.638393 7.552721 33 H 1.081684 2.836263 3.682292 4.742861 5.893796 34 H 4.658334 2.644507 1.925620 2.490048 3.032250 35 H 4.690655 2.761216 2.166001 1.094145 2.151132 36 H 7.947796 5.582158 5.829563 4.944932 5.727575 37 H 8.821030 6.570911 6.866089 6.320297 7.018703 38 H 10.433307 8.355360 8.602786 8.277705 8.823693 39 H 9.030459 7.206501 6.930031 7.056377 7.183380 40 H 7.104077 5.021385 4.587636 4.587190 4.774914 41 H 4.345930 3.858951 2.732759 3.844552 3.761749 42 H 5.331160 6.136579 5.432042 6.172026 6.105337 43 H 4.492474 5.055059 4.691240 5.112843 5.446487 44 H 2.662342 1.091645 2.191085 2.698998 4.155804 45 H 3.295816 1.092482 2.172266 2.837583 4.218359 46 H 6.163937 4.194310 2.779506 2.165179 1.092535 47 H 6.770380 4.701715 3.506169 2.169105 1.092033 48 H 5.803614 4.238292 2.807369 2.169643 1.093071 16 17 18 19 20 16 C 0.000000 17 C 2.430001 0.000000 18 C 2.226450 1.375368 0.000000 19 C 7.732023 6.604949 5.691796 0.000000 20 C 3.589903 2.532457 1.463633 4.228212 0.000000 21 C 4.722971 3.010116 2.499140 3.713489 1.404531 22 C 5.977111 4.391266 3.769171 2.450399 2.425805 23 C 6.324846 5.206588 4.268491 1.423309 2.804904 24 C 5.535951 4.952012 3.760852 2.450148 2.426295 25 C 4.152409 3.776385 2.485115 3.714397 1.404098 26 C 3.852413 6.205139 5.751217 10.335173 6.776796 27 C 4.872645 7.228602 6.578875 10.621034 7.421166 28 C 6.124057 8.514831 7.929671 11.969160 8.802407 29 C 6.566699 8.948274 8.556089 12.990862 9.576240 30 C 5.853959 8.151037 7.944527 12.767772 9.094130 31 C 4.509607 6.784588 6.583956 11.505533 7.753819 32 H 7.037449 8.441174 7.687347 10.097338 7.999593 33 H 5.535997 7.252228 7.095020 11.552744 8.097136 34 H 2.484788 4.237780 3.234633 7.153486 3.846812 35 H 2.115686 4.249476 4.327390 9.798854 5.696132 36 H 3.488797 1.080483 2.219343 6.601742 2.938692 37 H 4.834064 2.704616 2.726519 4.579336 2.163895 38 H 6.866980 5.048015 4.643269 2.673877 3.409170 39 H 6.176643 5.896664 4.631332 2.673802 3.409899 40 H 3.768896 4.056064 2.686599 4.589683 2.152575 41 H 4.902718 7.156375 6.325758 9.888866 6.985133 42 H 7.631039 10.015188 9.634347 14.018761 10.650318 43 H 6.494858 8.693929 8.632661 13.641938 9.854287 44 H 3.109957 4.714096 4.684763 9.666128 5.844476 45 H 2.623066 3.895355 3.479382 7.968703 4.376104 46 H 2.768531 4.838867 4.179129 8.515218 5.050413 47 H 2.712197 4.567097 4.410851 9.386529 5.565749 48 H 3.439136 5.742876 5.397829 10.192678 6.500128 21 22 23 24 25 21 C 0.000000 22 C 1.383268 0.000000 23 C 2.412852 1.404960 0.000000 24 C 2.789902 2.429106 1.403480 0.000000 25 C 2.415908 2.789997 2.412842 1.384637 0.000000 26 C 8.069539 9.119241 9.073006 7.948712 6.725848 27 C 8.773828 9.695742 9.453614 8.215519 7.113505 28 C 10.155338 11.081696 10.821978 9.565926 8.484850 29 C 10.888403 11.912916 11.782208 10.584985 9.424971 30 C 10.338274 11.458081 11.488281 10.387649 9.143727 31 C 8.975690 10.115398 10.200774 9.148977 7.876137 32 H 8.960265 9.531480 9.229165 8.296971 7.642703 33 H 9.105667 10.160906 10.325290 9.451568 8.311192 34 H 5.204082 6.089980 5.910219 4.759098 3.566066 35 H 6.810831 8.079119 8.403733 7.535304 6.158375 36 H 2.898528 4.227162 5.275451 5.304049 4.312698 37 H 1.085289 2.131089 3.391003 3.875098 3.404815 38 H 2.145843 1.084665 2.160254 3.411440 3.874646 39 H 3.874771 3.411743 2.158879 1.084881 2.147400 40 H 3.397799 3.874488 3.396770 2.142266 1.084520 41 H 8.358567 9.167234 8.791706 7.498256 6.495770 42 H 11.967994 12.983817 12.827690 11.611513 10.471332 43 H 11.047834 12.218829 12.334699 11.283772 10.009040 44 H 6.830304 8.008560 8.335814 7.554154 6.293966 45 H 5.388683 6.452745 6.676565 5.892538 4.707248 46 H 6.397954 7.376699 7.258694 6.107617 4.888425 47 H 6.747503 7.893490 8.054776 7.100448 5.803358 48 H 7.804128 8.898284 8.896225 7.782570 6.509472 26 27 28 29 30 26 C 0.000000 27 C 1.395913 0.000000 28 C 2.408781 1.386738 0.000000 29 C 2.828812 2.432000 1.386882 0.000000 30 C 2.446658 2.789410 2.382833 1.390654 0.000000 31 C 1.395186 2.379304 2.720309 2.393814 1.385235 32 H 5.168560 5.067241 5.652875 6.285529 6.361340 33 H 3.317288 4.128028 4.525951 4.278687 3.487466 34 H 3.189965 3.605834 4.991873 5.875214 5.632142 35 H 2.733693 3.996088 4.945675 5.007883 4.070646 36 H 7.247744 8.297885 9.577159 9.973913 9.126738 37 H 8.378495 9.219888 10.583588 11.201242 10.528547 38 H 10.106142 10.728507 12.115228 12.914733 12.412468 39 H 8.168705 8.252806 9.555392 10.669558 10.612649 40 H 5.887375 6.157136 7.511291 8.506152 8.319806 41 H 2.149236 1.082643 2.147816 3.406691 3.871929 42 H 3.912390 3.407655 2.148768 1.083795 2.163979 43 H 3.413248 3.872736 3.380588 2.164039 1.083889 44 H 2.870939 4.151392 5.120247 5.182030 4.222490 45 H 3.454600 4.437317 5.670454 6.127458 5.459015 46 H 3.366082 3.678718 4.788636 5.528393 5.327667 47 H 4.011894 4.696294 5.622856 5.982190 5.463772 48 H 2.672166 3.132666 3.900357 4.277857 3.949940 31 32 33 34 35 31 C 0.000000 32 H 5.830878 0.000000 33 H 2.923822 4.162963 0.000000 34 H 4.429179 5.303213 5.214816 0.000000 35 H 2.812305 7.041016 4.466378 3.501888 0.000000 36 H 7.763867 9.278969 8.089100 5.277465 5.189743 37 H 9.148034 9.429157 9.201758 5.752005 6.832863 38 H 11.055633 10.374347 10.988641 7.125698 8.953251 39 H 9.446485 8.286419 9.804605 5.018502 8.068989 40 H 7.107830 7.074785 7.744048 2.726115 5.605777 41 H 3.368850 4.911684 4.814049 3.169172 4.480205 42 H 3.388126 6.968261 5.043151 6.929102 6.012498 43 H 2.136739 7.089609 3.777175 6.552874 4.552456 44 H 2.946341 5.172424 2.566755 3.566167 2.476571 45 H 4.143210 4.699261 3.731541 2.432367 3.229744 46 H 4.335358 7.405961 6.373444 2.587029 3.060918 47 H 4.484493 8.574843 6.717388 3.863819 2.510941 48 H 3.164652 7.605050 5.745827 3.680748 2.477045 36 37 38 39 40 36 H 0.000000 37 H 2.232163 0.000000 38 H 4.672923 2.455048 0.000000 39 H 6.327110 4.959945 4.307029 0.000000 40 H 4.797915 4.301503 4.959146 2.472669 0.000000 41 H 8.231506 8.916081 10.223202 7.430492 5.488587 42 H 11.036232 12.284000 13.990181 11.657710 9.534169 43 H 9.615336 11.152814 13.139687 11.563248 9.231417 44 H 5.567315 6.846334 8.826437 8.086737 5.851539 45 H 4.784372 5.573652 7.309573 6.418304 4.332080 46 H 5.866394 6.834503 8.397605 6.337672 4.023212 47 H 5.480630 6.929804 8.814759 7.523123 5.164441 48 H 6.754103 8.088892 9.886433 8.045681 5.674546 41 42 43 44 45 41 H 0.000000 42 H 4.290898 0.000000 43 H 4.955345 2.522716 0.000000 44 H 4.617867 6.189820 4.683613 0.000000 45 H 4.483524 7.184953 6.129041 1.770513 0.000000 46 H 3.474771 6.489643 6.179109 4.687943 4.365370 47 H 4.834611 6.898727 6.070715 4.804607 4.911314 48 H 3.441871 5.178185 4.683874 4.428475 4.783427 46 47 48 46 H 0.000000 47 H 1.772986 0.000000 48 H 1.772186 1.770151 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): 0.2412871 0.0698254 0.0647317 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 3124.7359010410 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.014033 -0.000251 -0.001868 Rot= 1.000000 -0.000060 0.000136 -0.000348 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1396 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2414 620. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28956275 A.U. after 10 cycles NFock= 10 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 0.000014676 -0.000046659 -0.000160670 2 9 0.000263486 0.000128482 -0.000022404 3 9 0.000249376 -0.000114354 -0.000199603 4 8 0.000212583 0.000127460 -0.000119438 5 7 0.000111773 0.000274592 0.000152164 6 7 0.000154484 -0.000267413 0.000074408 7 7 0.000074424 0.000133224 -0.000176196 8 7 -0.000227676 0.000143597 0.000027995 9 7 -0.000264359 -0.000042603 -0.000046573 10 6 -0.000499919 0.000076588 -0.000043109 11 6 0.000075008 -0.000356693 0.000098847 12 6 0.000073523 -0.000434666 -0.000261414 13 6 -0.000449129 0.000166439 -0.000144935 14 6 0.000384493 0.000269095 0.000099483 15 6 -0.000000302 -0.000010544 0.000093716 16 6 0.000005181 0.000018207 -0.000006465 17 6 -0.000004066 -0.000031448 -0.000187108 18 6 0.000202004 -0.000165017 0.000170063 19 6 0.000591381 0.000051045 0.000106173 20 6 0.000121902 -0.000054075 -0.000023303 21 6 0.000090718 0.000016444 -0.000272357 22 6 0.000242830 -0.000098992 -0.000220121 23 6 -0.000308369 -0.000033509 0.000121310 24 6 -0.000076758 -0.000037443 0.000198953 25 6 -0.000331686 0.000175402 0.000096470 26 6 -0.000018979 -0.000178362 -0.000001313 27 6 0.000157782 -0.000018387 0.000051600 28 6 -0.000547033 0.000257579 0.000375888 29 6 0.000334470 -0.000117157 -0.000194782 30 6 -0.000008348 -0.000082428 0.000124826 31 6 -0.000315080 0.000038238 0.000108953 32 1 -0.000010449 0.000017258 -0.000004722 33 1 -0.000114821 0.000110354 -0.000057666 34 1 -0.000057925 -0.000201822 0.000182529 35 1 -0.000047875 0.000160542 -0.000021245 36 1 0.000029828 0.000043745 -0.000010480 37 1 -0.000050959 0.000039436 0.000006949 38 1 0.000064506 -0.000030072 -0.000001394 39 1 -0.000039052 -0.000007742 0.000062186 40 1 -0.000007899 0.000013913 -0.000005988 41 1 -0.000011283 0.000039593 -0.000018448 42 1 -0.000037331 0.000014424 0.000029380 43 1 -0.000021276 0.000016839 -0.000015183 44 1 -0.000051475 0.000125069 -0.000041250 45 1 0.000137079 -0.000035382 0.000040775 46 1 -0.000008282 -0.000012244 -0.000011983 47 1 -0.000087561 -0.000083524 0.000006605 48 1 0.000006387 0.000002968 0.000038879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591381 RMS 0.000166179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000542400 RMS 0.000115825 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 7 8 9 10 11 12 13 14 DE= -8.05D-06 DEPred=-1.67D-05 R= 4.81D-01 Trust test= 4.81D-01 RLast= 5.29D-02 DXMaxT set to 6.42D-01 ITU= 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00356 0.00465 0.00706 0.00949 Eigenvalues --- 0.01041 0.01213 0.01320 0.01482 0.01626 Eigenvalues --- 0.01808 0.01817 0.01847 0.02000 0.02049 Eigenvalues --- 0.02068 0.02121 0.02133 0.02153 0.02174 Eigenvalues --- 0.02177 0.02192 0.02202 0.02208 0.02217 Eigenvalues --- 0.02229 0.02230 0.02240 0.02249 0.02256 Eigenvalues --- 0.02259 0.02378 0.02431 0.02465 0.02526 Eigenvalues --- 0.02737 0.03583 0.04451 0.04782 0.05033 Eigenvalues --- 0.05400 0.05605 0.05625 0.05918 0.06002 Eigenvalues --- 0.07051 0.07856 0.08278 0.09633 0.12741 Eigenvalues --- 0.15582 0.15957 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16016 0.16021 0.16114 0.16300 0.17629 Eigenvalues --- 0.18913 0.19371 0.20730 0.21984 0.22130 Eigenvalues --- 0.22389 0.22936 0.23174 0.23486 0.23714 Eigenvalues --- 0.23916 0.24458 0.24590 0.24980 0.24998 Eigenvalues --- 0.25003 0.25047 0.25363 0.25737 0.27503 Eigenvalues --- 0.29264 0.29565 0.29888 0.30277 0.31058 Eigenvalues --- 0.32630 0.33315 0.34392 0.34472 0.34487 Eigenvalues --- 0.34555 0.34710 0.35051 0.35243 0.35336 Eigenvalues --- 0.35396 0.35435 0.35480 0.35529 0.35596 Eigenvalues --- 0.35762 0.35930 0.36339 0.37047 0.37865 Eigenvalues --- 0.38497 0.39229 0.41441 0.42004 0.42290 Eigenvalues --- 0.43237 0.43633 0.44902 0.45201 0.46443 Eigenvalues --- 0.46679 0.46854 0.47013 0.47182 0.47468 Eigenvalues --- 0.47897 0.48054 0.49358 0.51033 0.51682 Eigenvalues --- 0.52943 0.53482 0.55215 0.58578 0.62216 Eigenvalues --- 0.63322 0.70372 1.22746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.98985114D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38897 0.45997 0.10087 -0.51312 -0.47773 RFO-DIIS coefs: 0.79406 -0.67947 0.59641 0.24801 0.08202 Iteration 1 RMS(Cart)= 0.07200082 RMS(Int)= 0.00217616 Iteration 2 RMS(Cart)= 0.00340314 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000788 RMS(Int)= 0.00001458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29281 -0.00019 -0.00011 0.00001 -0.00010 3.29270 R2 3.23569 0.00002 -0.00026 0.00011 -0.00015 3.23554 R3 2.57097 -0.00018 -0.00153 0.00011 -0.00142 2.56955 R4 2.54668 0.00034 0.00116 -0.00007 0.00109 2.54777 R5 2.66428 0.00018 0.00097 -0.00020 0.00076 2.66504 R6 1.84068 0.00026 0.00085 -0.00006 0.00079 1.84147 R7 2.56758 -0.00009 0.00061 -0.00006 0.00054 2.56812 R8 2.54996 -0.00013 -0.00071 0.00020 -0.00053 2.54944 R9 2.73296 -0.00017 0.00133 -0.00024 0.00109 2.73405 R10 2.50704 0.00007 -0.00039 0.00002 -0.00036 2.50668 R11 2.56902 -0.00005 -0.00021 -0.00016 -0.00035 2.56867 R12 2.50070 -0.00015 0.00072 -0.00025 0.00047 2.50117 R13 2.47086 -0.00003 -0.00033 -0.00009 -0.00042 2.47044 R14 2.60581 0.00001 0.00026 -0.00001 0.00025 2.60606 R15 2.20990 -0.00018 -0.00011 -0.00007 -0.00018 2.20972 R16 2.04370 -0.00001 0.00008 -0.00004 0.00005 2.04375 R17 2.04409 0.00016 0.00042 -0.00003 0.00039 2.04448 R18 2.93247 -0.00041 -0.00162 -0.00047 -0.00209 2.93037 R19 2.06291 0.00011 0.00053 0.00009 0.00062 2.06353 R20 2.06449 0.00006 -0.00015 0.00009 -0.00007 2.06443 R21 2.95770 -0.00037 -0.00333 0.00010 -0.00323 2.95447 R22 2.87205 -0.00022 -0.00007 -0.00026 -0.00033 2.87172 R23 2.88698 0.00001 0.00074 0.00009 0.00083 2.88781 R24 2.83522 -0.00013 -0.00029 0.00004 -0.00025 2.83497 R25 2.06763 0.00014 0.00006 0.00003 0.00010 2.06773 R26 2.06459 -0.00000 0.00011 0.00003 0.00013 2.06473 R27 2.06364 0.00012 0.00033 0.00003 0.00035 2.06400 R28 2.06561 -0.00004 -0.00007 0.00000 -0.00007 2.06554 R29 2.59907 0.00002 -0.00006 -0.00001 -0.00007 2.59900 R30 2.04182 -0.00003 -0.00004 0.00000 -0.00004 2.04178 R31 2.76587 0.00002 -0.00018 -0.00001 -0.00018 2.76568 R32 2.68966 0.00024 0.00048 0.00013 0.00061 2.69028 R33 2.65418 -0.00019 -0.00028 -0.00007 -0.00035 2.65383 R34 2.65336 -0.00033 -0.00071 -0.00007 -0.00077 2.65259 R35 2.61400 0.00017 0.00028 -0.00000 0.00028 2.61428 R36 2.05090 0.00006 0.00015 0.00007 0.00022 2.05112 R37 2.65499 -0.00030 -0.00057 -0.00005 -0.00062 2.65437 R38 2.04972 -0.00001 -0.00004 0.00004 0.00000 2.04972 R39 2.65219 -0.00017 -0.00028 -0.00006 -0.00033 2.65186 R40 2.61658 0.00018 0.00033 0.00001 0.00034 2.61693 R41 2.05013 -0.00006 -0.00016 0.00003 -0.00013 2.05000 R42 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04944 R43 2.63789 -0.00006 0.00002 -0.00012 -0.00010 2.63779 R44 2.63652 0.00003 0.00068 0.00027 0.00095 2.63747 R45 2.62056 -0.00012 -0.00038 0.00000 -0.00038 2.62018 R46 2.04590 -0.00004 -0.00015 0.00002 -0.00013 2.04577 R47 2.62083 -0.00020 -0.00051 -0.00008 -0.00059 2.62024 R48 2.62796 0.00014 0.00035 0.00009 0.00044 2.62840 R49 2.04808 -0.00003 -0.00012 -0.00002 -0.00014 2.04794 R50 2.61772 -0.00000 0.00025 -0.00006 0.00019 2.61791 R51 2.04825 0.00003 0.00007 0.00002 0.00009 2.04835 A1 1.56022 -0.00006 -0.00020 -0.00004 -0.00025 1.55997 A2 1.85552 0.00005 0.00023 -0.00001 0.00022 1.85574 A3 1.91494 0.00019 -0.00028 0.00009 -0.00015 1.91479 A4 2.12252 0.00034 -0.00439 -0.00063 -0.00492 2.11760 A5 2.24031 -0.00054 0.00546 0.00057 0.00612 2.24643 A6 1.77605 -0.00035 0.00023 -0.00035 -0.00015 1.77589 A7 1.77971 -0.00023 -0.00012 -0.00021 -0.00033 1.77938 A8 1.95333 0.00011 0.00043 0.00012 0.00054 1.95387 A9 2.02185 0.00031 -0.00000 0.00042 0.00042 2.02227 A10 2.11410 -0.00014 0.00013 -0.00026 -0.00013 2.11397 A11 2.14719 -0.00017 -0.00011 -0.00017 -0.00028 2.14691 A12 1.93218 0.00008 0.00017 0.00007 0.00021 1.93239 A13 2.13493 0.00001 0.00264 0.00057 0.00323 2.13815 A14 2.21597 -0.00009 -0.00284 -0.00062 -0.00345 2.21252 A15 1.96691 0.00007 -0.00141 -0.00009 -0.00148 1.96543 A16 1.87880 -0.00022 0.00566 0.00057 0.00621 1.88502 A17 1.88585 0.00009 -0.00816 -0.00042 -0.00858 1.87726 A18 1.93319 0.00001 0.00022 -0.00017 0.00006 1.93326 A19 1.90655 -0.00001 0.00237 -0.00003 0.00239 1.90895 A20 1.89044 0.00006 0.00115 0.00015 0.00128 1.89172 A21 1.91632 0.00007 -0.00127 -0.00019 -0.00146 1.91487 A22 1.92564 0.00008 0.00157 0.00031 0.00188 1.92753 A23 1.86523 -0.00009 0.00099 -0.00077 0.00024 1.86548 A24 1.90371 -0.00014 0.00073 0.00020 0.00092 1.90463 A25 1.92554 -0.00001 -0.00306 0.00001 -0.00305 1.92249 A26 1.92729 0.00009 0.00098 0.00042 0.00140 1.92869 A27 1.93893 0.00006 0.00063 0.00007 0.00070 1.93963 A28 1.92229 0.00022 0.00415 0.00033 0.00447 1.92676 A29 1.88076 -0.00012 -0.00048 0.00005 -0.00043 1.88033 A30 1.92637 -0.00023 -0.00258 -0.00062 -0.00319 1.92317 A31 1.90490 0.00007 -0.00060 0.00012 -0.00047 1.90443 A32 1.88926 0.00000 -0.00117 0.00006 -0.00110 1.88815 A33 1.92583 0.00002 -0.00012 -0.00020 -0.00032 1.92551 A34 1.93180 0.00004 0.00036 0.00012 0.00049 1.93228 A35 1.93146 -0.00003 0.00010 0.00020 0.00030 1.93176 A36 1.89376 -0.00003 -0.00013 -0.00004 -0.00017 1.89358 A37 1.89119 -0.00000 0.00009 -0.00010 -0.00001 1.89117 A38 1.88864 -0.00000 -0.00033 0.00002 -0.00030 1.88834 A39 1.98739 0.00004 -0.00003 -0.00002 -0.00004 1.98735 A40 2.14285 -0.00018 -0.00272 -0.00004 -0.00274 2.14011 A41 2.15294 0.00015 0.00269 0.00006 0.00278 2.15572 A42 1.93158 0.00013 0.00059 0.00004 0.00063 1.93221 A43 2.10170 -0.00007 -0.00020 0.00007 -0.00013 2.10157 A44 2.24974 -0.00006 -0.00036 -0.00011 -0.00047 2.24927 A45 1.99223 -0.00022 -0.00079 -0.00010 -0.00088 1.99135 A46 2.08781 0.00017 0.00080 0.00008 0.00087 2.08868 A47 2.20312 0.00005 -0.00003 0.00003 -0.00000 2.20311 A48 2.11560 0.00004 0.00000 0.00002 0.00003 2.11563 A49 2.09636 0.00010 0.00050 0.00004 0.00054 2.09690 A50 2.07122 -0.00014 -0.00050 -0.00006 -0.00056 2.07066 A51 2.11098 0.00007 0.00024 0.00002 0.00026 2.11125 A52 2.09726 -0.00006 -0.00014 -0.00004 -0.00018 2.09708 A53 2.07489 -0.00001 -0.00010 0.00001 -0.00009 2.07481 A54 2.09175 0.00011 0.00036 0.00010 0.00046 2.09220 A55 2.09992 0.00001 0.00009 0.00004 0.00013 2.10005 A56 2.09151 -0.00012 -0.00045 -0.00013 -0.00058 2.09093 A57 2.09585 0.00017 0.00049 0.00006 0.00055 2.09640 A58 2.09731 0.00004 0.00021 0.00012 0.00033 2.09764 A59 2.09002 -0.00021 -0.00071 -0.00017 -0.00088 2.08914 A60 2.09188 0.00013 0.00041 0.00012 0.00053 2.09241 A61 2.09115 -0.00012 -0.00027 -0.00012 -0.00039 2.09076 A62 2.10016 -0.00001 -0.00014 -0.00000 -0.00014 2.10002 A63 2.11052 0.00005 0.00020 -0.00001 0.00019 2.11071 A64 2.08047 -0.00004 0.00020 -0.00004 0.00017 2.08064 A65 2.09218 -0.00001 -0.00041 0.00005 -0.00036 2.09182 A66 2.10611 -0.00017 -0.00014 -0.00053 -0.00067 2.10544 A67 2.13549 0.00010 -0.00032 0.00041 0.00009 2.13558 A68 2.04135 0.00007 0.00037 0.00013 0.00051 2.04186 A69 2.09286 -0.00005 -0.00022 -0.00004 -0.00026 2.09259 A70 2.08953 0.00004 0.00035 -0.00012 0.00024 2.08977 A71 2.10079 0.00001 -0.00014 0.00016 0.00002 2.10082 A72 2.06947 -0.00006 -0.00041 0.00002 -0.00039 2.06908 A73 2.07524 -0.00007 -0.00023 -0.00004 -0.00027 2.07498 A74 2.13847 0.00014 0.00064 0.00002 0.00066 2.13913 A75 2.06231 -0.00009 -0.00055 0.00002 -0.00053 2.06178 A76 2.10057 0.00008 0.00081 -0.00003 0.00078 2.10135 A77 2.12029 0.00001 -0.00026 0.00001 -0.00025 2.12004 A78 2.07982 0.00005 0.00068 0.00006 0.00074 2.08056 A79 2.12026 -0.00003 -0.00041 -0.00000 -0.00041 2.11985 A80 2.08310 -0.00002 -0.00027 -0.00006 -0.00033 2.08277 A81 2.07739 0.00005 0.00070 0.00045 0.00116 2.07855 A82 2.05402 0.00005 0.00022 -0.00021 0.00002 2.05404 A83 2.15155 -0.00011 -0.00092 -0.00020 -0.00111 2.15043 A84 3.14454 -0.00028 -0.00545 0.00182 -0.00363 3.14091 A85 3.13752 0.00029 0.00376 0.00349 0.00724 3.14476 D1 -0.00041 -0.00000 0.00026 0.00054 0.00080 0.00039 D2 -3.13647 -0.00007 -0.00957 0.00065 -0.00894 3.13778 D3 0.00473 -0.00000 -0.00020 -0.00046 -0.00067 0.00407 D4 -3.11897 -0.00002 -0.00183 -0.00063 -0.00246 -3.12143 D5 1.23782 0.00004 0.00520 0.00032 0.00552 1.24334 D6 -0.86094 0.00011 0.00412 -0.00000 0.00411 -0.85683 D7 -2.95681 0.00001 0.00143 -0.00023 0.00121 -2.95561 D8 0.00873 0.00005 0.00115 -0.00143 -0.00029 0.00844 D9 3.04743 -0.00005 0.01146 -0.00102 0.01055 3.05797 D10 -0.01117 -0.00002 -0.00056 0.00126 0.00069 -0.01048 D11 -3.13768 -0.00001 0.00129 0.00006 0.00133 -3.13635 D12 -3.04097 0.00002 -0.01127 0.00091 -0.01029 -3.05127 D13 0.11571 0.00003 -0.00942 -0.00029 -0.00966 0.10605 D14 -1.36396 -0.00005 -0.07421 0.00082 -0.07337 -1.43733 D15 2.78239 0.00005 -0.07755 0.00069 -0.07684 2.70555 D16 0.74427 0.00005 -0.07749 0.00044 -0.07710 0.66717 D17 1.65401 -0.00010 -0.06216 0.00126 -0.06088 1.59313 D18 -0.48283 -0.00001 -0.06550 0.00113 -0.06435 -0.54718 D19 -2.52095 -0.00001 -0.06544 0.00087 -0.06461 -2.58556 D20 -0.00388 -0.00006 -0.00142 0.00121 -0.00019 -0.00408 D21 3.12743 -0.00001 0.00076 0.00013 0.00090 3.12832 D22 -0.00246 0.00006 0.00111 -0.00050 0.00059 -0.00187 D23 -3.13356 0.00000 -0.00112 0.00060 -0.00052 -3.13408 D24 0.00804 -0.00002 -0.00028 -0.00047 -0.00074 0.00730 D25 3.13367 -0.00003 -0.00217 0.00080 -0.00134 3.13233 D26 -0.00406 0.00001 -0.00024 -0.00045 -0.00069 -0.00475 D27 3.13196 0.00008 0.00972 -0.00057 0.00913 3.14109 D28 0.00790 -0.00001 0.00008 0.00008 0.00016 0.00806 D29 -3.14075 -0.00001 -0.00174 0.00031 -0.00143 3.14100 D30 1.19607 0.00021 -0.07201 -0.00136 -0.07337 1.12270 D31 -2.97508 0.00026 -0.07041 -0.00097 -0.07137 -3.04646 D32 -0.85525 0.00028 -0.07067 -0.00031 -0.07097 -0.92622 D33 -2.98114 -0.00002 -0.06555 -0.00081 -0.06636 -3.04750 D34 -0.86911 0.00004 -0.06395 -0.00042 -0.06436 -0.93347 D35 1.25072 0.00006 -0.06421 0.00024 -0.06396 1.18676 D36 -0.90027 0.00006 -0.06248 -0.00074 -0.06324 -0.96350 D37 1.21176 0.00011 -0.06088 -0.00035 -0.06124 1.15052 D38 -2.95159 0.00013 -0.06114 0.00030 -0.06084 -3.01243 D39 -0.99646 0.00009 -0.01331 0.00078 -0.01252 -1.00898 D40 1.14344 -0.00002 -0.01328 0.00028 -0.01300 1.13044 D41 -3.08233 0.00003 -0.01264 0.00056 -0.01209 -3.09441 D42 -3.10279 0.00004 -0.01319 0.00070 -0.01249 -3.11528 D43 -0.96289 -0.00007 -0.01316 0.00019 -0.01297 -0.97586 D44 1.09453 -0.00002 -0.01252 0.00047 -0.01205 1.08247 D45 1.06163 0.00008 -0.01048 0.00029 -0.01019 1.05144 D46 -3.08166 -0.00003 -0.01045 -0.00021 -0.01067 -3.09232 D47 -1.02424 0.00003 -0.00982 0.00006 -0.00975 -1.03399 D48 0.01775 0.00007 -0.01562 0.00133 -0.01429 0.00346 D49 -3.10008 0.00014 -0.01184 0.00088 -0.01096 -3.11105 D50 2.10035 0.00010 -0.01823 0.00065 -0.01758 2.08277 D51 -1.01748 0.00017 -0.01446 0.00020 -0.01426 -1.03174 D52 -2.07706 -0.00002 -0.01869 0.00118 -0.01751 -2.09457 D53 1.08829 0.00005 -0.01492 0.00073 -0.01418 1.07411 D54 1.02193 0.00007 -0.00132 -0.00035 -0.00167 1.02026 D55 3.11838 0.00007 -0.00132 -0.00045 -0.00177 3.11661 D56 -1.07109 0.00008 -0.00142 -0.00022 -0.00164 -1.07273 D57 -1.11561 -0.00009 -0.00523 -0.00039 -0.00562 -1.12123 D58 0.98084 -0.00008 -0.00523 -0.00049 -0.00572 0.97511 D59 3.07456 -0.00008 -0.00533 -0.00026 -0.00559 3.06897 D60 3.09333 0.00000 -0.00190 -0.00017 -0.00207 3.09126 D61 -1.09341 0.00001 -0.00191 -0.00027 -0.00218 -1.09558 D62 1.00031 0.00001 -0.00201 -0.00003 -0.00204 0.99827 D63 2.24786 0.00005 0.02917 0.00037 0.02954 2.27740 D64 -0.88767 -0.00002 0.01838 0.00049 0.01886 -0.86880 D65 -1.88805 0.00012 0.03102 0.00026 0.03129 -1.85676 D66 1.25961 0.00004 0.02023 0.00039 0.02062 1.28023 D67 0.19570 0.00007 0.02809 0.00009 0.02818 0.22388 D68 -2.93983 -0.00000 0.01730 0.00022 0.01751 -2.92232 D69 -0.00811 0.00001 0.00012 0.00032 0.00044 -0.00766 D70 3.14109 0.00001 0.00208 0.00008 0.00216 -3.13994 D71 3.11367 0.00003 0.00192 0.00051 0.00243 3.11610 D72 -0.02032 0.00003 0.00388 0.00027 0.00414 -0.01618 D73 3.00995 0.00001 -0.00086 -0.00126 -0.00212 3.00783 D74 -0.13143 -0.00000 -0.00266 -0.00104 -0.00371 -0.13514 D75 -0.13962 0.00000 -0.00293 -0.00100 -0.00393 -0.14355 D76 3.00217 -0.00001 -0.00473 -0.00078 -0.00551 2.99666 D77 3.13785 -0.00001 -0.00192 0.00006 -0.00186 3.13599 D78 -0.01444 -0.00001 -0.00174 -0.00022 -0.00196 -0.01640 D79 -0.00395 -0.00000 -0.00015 -0.00015 -0.00030 -0.00425 D80 3.12695 -0.00000 0.00003 -0.00043 -0.00040 3.12655 D81 -3.13953 0.00002 0.00238 -0.00010 0.00229 -3.13724 D82 -0.00381 0.00001 0.00135 0.00007 0.00142 -0.00239 D83 0.00227 0.00001 0.00063 0.00011 0.00074 0.00301 D84 3.13799 0.00000 -0.00041 0.00029 -0.00012 3.13787 D85 0.00288 0.00000 -0.00036 0.00012 -0.00024 0.00264 D86 3.13949 -0.00000 -0.00017 -0.00012 -0.00029 3.13920 D87 -3.12816 0.00000 -0.00053 0.00039 -0.00014 -3.12830 D88 0.00845 -0.00000 -0.00034 0.00015 -0.00019 0.00827 D89 3.14013 -0.00002 0.00020 -0.00013 0.00007 3.14021 D90 -0.00009 -0.00001 0.00039 -0.00004 0.00035 0.00026 D91 0.00350 -0.00001 0.00001 0.00011 0.00012 0.00362 D92 -3.13672 0.00000 0.00020 0.00019 0.00040 -3.13633 D93 3.14140 0.00002 0.00028 0.00009 0.00036 -3.14142 D94 0.00187 0.00001 0.00050 -0.00005 0.00045 0.00232 D95 -0.00157 0.00001 0.00009 0.00000 0.00009 -0.00148 D96 -3.14110 0.00000 0.00031 -0.00013 0.00018 -3.14092 D97 0.00045 -0.00001 -0.00060 -0.00004 -0.00064 -0.00019 D98 -3.13523 -0.00000 0.00044 -0.00021 0.00023 -3.13500 D99 3.13997 -0.00001 -0.00082 0.00010 -0.00073 3.13924 D100 0.00429 0.00000 0.00022 -0.00008 0.00014 0.00443 D101 -3.12350 0.00001 0.00540 -0.00054 0.00487 -3.11862 D102 0.01570 0.00003 0.00453 -0.00059 0.00394 0.01964 D103 -0.00442 -0.00005 0.00182 -0.00010 0.00172 -0.00271 D104 3.13477 -0.00004 0.00094 -0.00015 0.00079 3.13556 D105 0.00463 0.00011 -0.00640 -0.00172 -0.00811 -0.00348 D106 3.12269 -0.00002 -0.00503 0.00060 -0.00443 3.11826 D107 -3.11403 0.00018 -0.00274 -0.00215 -0.00488 -3.11892 D108 0.00403 0.00005 -0.00138 0.00017 -0.00120 0.00282 D109 3.14145 0.00003 -0.00044 0.00003 -0.00042 3.14103 D110 0.00110 0.00002 -0.00055 -0.00006 -0.00062 0.00048 D111 0.00227 0.00002 0.00044 0.00008 0.00052 0.00279 D112 -3.13808 0.00001 0.00033 -0.00001 0.00031 -3.13777 D113 -3.13746 0.00001 -0.00135 0.00007 -0.00129 -3.13875 D114 0.00046 -0.00002 -0.00017 0.00008 -0.00009 0.00037 D115 0.00288 0.00002 -0.00124 0.00016 -0.00109 0.00180 D116 3.14080 -0.00001 -0.00006 0.00017 0.00011 3.14092 D117 -0.00332 -0.00002 0.00169 -0.00009 0.00160 -0.00172 D118 3.13401 -0.00005 0.00168 0.00053 0.00222 3.13623 D119 -3.14119 0.00001 0.00049 -0.00010 0.00038 -3.14081 D120 -0.00387 -0.00003 0.00048 0.00052 0.00101 -0.00286 D121 3.11822 -0.00014 0.00095 0.00222 0.00317 3.12140 D122 -0.00013 -0.00001 -0.00039 -0.00008 -0.00047 -0.00061 D123 -0.01919 -0.00011 0.00095 0.00161 0.00257 -0.01663 D124 -3.13755 0.00002 -0.00039 -0.00069 -0.00108 -3.13863 Item Value Threshold Converged? Maximum Force 0.000542 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.532704 0.000006 NO RMS Displacement 0.072762 0.000004 NO Predicted change in Energy=-2.031725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902640 8.103271 6.735266 2 9 0 -1.889443 10.882734 2.938206 3 9 0 2.388775 9.392918 -0.052345 4 8 0 1.158301 8.364155 4.465147 5 7 0 1.098591 11.263755 4.983644 6 7 0 2.317815 11.017772 5.531222 7 7 0 2.391389 12.856533 4.191805 8 7 0 -0.468367 7.318493 6.518918 9 7 0 3.596668 4.007640 12.065796 10 6 0 3.045860 12.003512 5.023468 11 6 0 1.167872 12.351739 4.188930 12 6 0 -0.012608 10.359255 5.184490 13 6 0 0.017164 9.152803 4.210726 14 6 0 -1.284242 8.307779 4.402076 15 6 0 -1.285285 7.083073 3.488086 16 6 0 -1.427242 7.885047 5.834366 17 6 0 -2.154948 7.385061 8.097864 18 6 0 -0.857624 7.030487 7.810181 19 6 0 2.838296 4.525861 11.342150 20 6 0 0.087860 6.391364 8.726435 21 6 0 -0.215462 6.227666 10.087827 22 6 0 0.679418 5.616846 10.948017 23 6 0 1.912873 5.153674 10.461141 24 6 0 2.229077 5.314491 9.103417 25 6 0 1.324353 5.926257 8.251985 26 6 0 0.128859 9.640786 2.775901 27 6 0 1.221511 9.280957 1.985293 28 6 0 1.321747 9.757094 0.686934 29 6 0 0.369374 10.592029 0.122625 30 6 0 -0.723188 10.960595 0.900465 31 6 0 -0.821290 10.483718 2.197432 32 1 0 4.092407 12.111726 5.273831 33 1 0 0.310358 12.735247 3.652199 34 1 0 0.998694 7.918087 5.316695 35 1 0 -2.136175 8.945522 4.147603 36 1 0 -2.706543 7.251187 9.017223 37 1 0 -1.158615 6.590697 10.483771 38 1 0 0.435348 5.497810 11.998140 39 1 0 3.181001 4.956777 8.725666 40 1 0 1.566728 6.044749 7.201558 41 1 0 1.988076 8.633357 2.391451 42 1 0 0.483223 10.944150 -0.895953 43 1 0 -1.496866 11.614799 0.515288 44 1 0 -0.936859 10.928813 5.067154 45 1 0 0.040003 9.995910 6.213399 46 1 0 -0.412895 6.457347 3.691041 47 1 0 -2.185186 6.484434 3.645418 48 1 0 -1.255525 7.385032 2.438009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813486 0.000000 3 F 8.702524 5.428269 0.000000 4 O 4.659693 4.238341 4.793763 0.000000 5 N 5.391353 3.641063 5.525015 2.946198 0.000000 6 N 6.098949 4.943985 5.815618 3.085882 1.358991 7 N 7.555755 4.877799 5.478088 4.666550 2.198927 8 N 2.566782 5.248311 7.459758 2.820891 4.514146 9 N 9.350388 12.675852 13.315763 9.093663 10.442627 10 C 7.316200 5.473726 5.745506 4.137574 2.083430 11 C 6.411113 3.615171 5.313534 3.997150 1.349103 12 C 3.980786 2.973606 5.841651 2.422582 1.446797 13 C 4.000010 2.871780 4.884257 1.410280 2.494595 14 C 2.846895 3.023174 5.874560 2.444007 3.841082 15 C 3.768397 3.886489 5.600781 2.926932 5.039609 16 C 1.742424 4.193745 7.175586 2.964681 4.303397 17 C 1.712174 6.239092 9.544779 5.013269 5.943748 18 C 2.547234 6.296078 8.828335 4.126969 5.453132 19 C 8.184106 11.549356 12.398582 8.052829 9.426367 20 C 3.979758 7.588526 9.558793 4.816256 6.226577 21 C 4.688122 8.694190 10.937274 6.169792 7.289829 22 C 6.063062 9.923996 11.755364 7.057240 8.224174 23 C 6.765459 10.191874 11.345971 6.843136 8.246158 24 C 6.302377 9.272398 10.024323 5.653367 7.324225 25 C 4.990721 7.945527 9.061602 4.506779 6.262739 26 C 5.218286 2.375358 3.628723 2.354377 2.906637 27 C 6.399828 3.626537 2.350960 2.644655 3.596763 28 C 7.560614 4.080078 1.348224 4.030122 4.558677 29 C 7.786335 3.621362 2.355093 4.944019 4.961096 30 C 6.852679 2.349171 3.612448 4.794629 4.481421 31 C 5.530866 1.359747 4.068890 3.681557 3.472373 32 H 8.193545 6.538203 6.217912 4.827756 3.125092 33 H 6.425252 2.963227 5.405056 4.526183 2.135262 34 H 4.155363 4.773644 5.738819 0.974466 3.363688 35 H 2.827163 2.297021 6.189904 3.360416 4.066556 36 H 2.443733 7.128130 10.621033 6.074299 6.844670 37 H 4.402362 8.711558 11.464997 6.688578 7.562000 38 H 6.754882 10.792797 12.814130 8.092254 9.104349 39 H 7.132518 9.711903 9.867139 5.818381 7.623459 40 H 4.942691 7.316242 8.031507 3.610319 5.690020 41 H 6.562684 4.515949 2.590296 2.249714 3.798636 42 H 8.818739 4.509335 2.597908 5.987779 5.920345 43 H 7.279777 2.561361 4.511892 5.763505 5.179366 44 H 3.824995 2.332801 6.295084 3.365944 2.064513 45 H 3.537453 3.903346 6.718622 2.639999 2.059208 46 H 4.263238 4.725569 5.520858 2.589172 5.201631 47 H 3.561255 4.464600 6.561543 3.922271 5.951130 48 H 4.657818 3.589703 4.849164 3.300685 5.202557 6 7 8 9 10 6 N 0.000000 7 N 2.276070 0.000000 8 N 4.735294 6.653085 0.000000 9 N 9.668405 11.906105 7.632438 0.000000 10 C 1.326480 1.359279 6.044465 10.669196 0.000000 11 C 2.214404 1.323563 5.782705 11.728941 2.084359 12 C 2.446372 3.605693 3.351812 10.036048 3.476166 13 C 3.242655 4.399423 2.988007 10.049262 4.237934 14 C 4.646918 5.851978 2.474946 10.052217 5.726635 15 C 5.713019 6.880842 3.147812 10.337739 6.732527 16 C 4.891964 6.480403 1.307301 8.894081 6.134162 17 C 6.307919 8.115632 2.311289 7.760963 7.604630 18 C 5.583503 7.588909 1.379069 6.862111 6.908975 19 C 8.728270 10.987596 6.480462 1.169335 9.792042 20 C 6.048614 8.226028 2.458066 5.398630 7.345606 21 C 7.079919 9.246655 3.740451 4.834585 8.345319 22 C 7.822788 10.049394 4.881591 3.514160 9.027172 23 C 7.671748 9.943219 5.088995 2.592967 8.818857 24 C 6.730220 9.001816 4.239323 3.514805 7.877571 25 C 5.857733 8.102614 2.855817 4.836286 7.093654 26 C 3.778811 4.179098 4.445211 11.404393 4.375263 27 C 4.097807 4.361429 5.221178 11.621780 4.468899 28 C 5.103781 4.799456 6.569879 12.950288 5.179236 29 C 5.764599 5.076884 7.233976 14.014597 5.759698 30 C 5.540296 4.912036 6.700511 13.844470 5.682654 31 C 4.610135 4.464200 5.368281 12.603275 5.025047 32 H 2.100515 2.149181 6.732457 10.585497 1.081505 33 H 3.241964 2.153271 6.177840 12.560238 3.146233 34 H 3.375522 5.252926 1.989251 8.221400 4.579036 35 H 5.103591 5.983043 3.324446 10.951984 6.080454 36 H 7.182168 8.982955 3.354921 7.716532 8.463144 37 H 7.497486 9.563057 4.089767 5.638059 8.763052 38 H 8.708311 10.904851 5.844097 3.495587 9.888629 39 H 6.905449 9.142512 4.874969 3.497157 7.961219 40 H 5.299539 7.492602 2.496004 5.650776 6.514504 41 H 3.956301 4.608595 4.979855 10.843328 4.405038 42 H 6.684289 5.760520 8.308503 15.027163 6.536734 43 H 6.329915 5.493379 7.453833 14.738629 6.411797 44 H 3.288795 3.944563 3.919377 10.836812 4.125401 45 H 2.588048 4.218889 2.742324 9.097241 3.805467 46 H 5.624990 7.004595 2.956609 9.602821 6.670703 47 H 6.662163 7.864301 3.449656 10.510334 7.728071 48 H 5.960999 6.805373 4.156664 11.298001 6.820327 11 12 13 14 15 11 C 0.000000 12 C 2.520846 0.000000 13 C 3.399675 1.550686 0.000000 14 C 4.734122 2.537278 1.563438 0.000000 15 C 5.853887 3.902673 2.549973 1.528163 0.000000 16 C 5.421569 2.923223 2.515894 1.500202 2.483615 17 C 7.140643 4.682221 4.790911 3.907478 4.700804 18 C 6.747727 4.323078 4.269140 3.664513 4.343520 19 C 10.733277 8.948347 8.956818 8.914194 9.231986 20 C 7.568451 5.319739 5.293597 4.924976 5.459330 21 C 8.614805 6.415130 6.568931 6.147920 6.740387 22 C 9.554195 7.495838 7.637583 7.344823 7.852417 23 C 9.576419 7.658237 7.658618 7.542028 7.910391 24 C 8.648769 6.769991 6.600275 6.588307 6.856425 25 C 7.603928 5.554139 5.333959 5.224769 5.553662 26 C 3.228849 2.517441 1.519647 2.533419 3.008140 27 C 3.780026 3.594528 2.533658 3.614791 3.656925 28 C 4.361173 4.729810 3.805813 4.763819 4.668345 29 C 4.502112 5.081591 4.348332 5.125032 5.135854 30 C 4.040470 4.383994 3.843704 4.428713 4.695414 31 C 3.378214 3.097091 2.554935 3.132011 3.666806 32 H 3.128501 4.464334 5.147137 6.643668 7.576001 33 H 1.081891 2.845622 3.637557 4.765243 5.875379 34 H 4.577963 2.645659 1.926420 2.490017 3.042633 35 H 4.745603 2.753781 2.164213 1.094195 2.151208 36 H 8.021168 5.622030 5.842700 4.943572 5.711356 37 H 8.844612 6.602858 6.877350 6.320693 7.014135 38 H 10.416175 8.382132 8.612646 8.279680 8.825795 39 H 8.906185 7.205958 6.928289 7.061235 7.204241 40 H 7.000939 5.017751 4.583255 4.591997 4.796037 41 H 4.210703 3.844804 2.732046 3.854436 3.784294 42 H 5.320346 6.128600 5.431786 6.176043 6.103715 43 H 4.597777 5.057752 4.691479 5.107711 5.423913 44 H 2.688101 1.091973 2.190398 2.726321 4.171879 45 H 3.304617 1.092448 2.173028 2.807900 4.203372 46 H 6.122954 4.197082 2.778580 2.165390 1.092606 47 H 6.779651 4.701391 3.505726 2.169981 1.092220 48 H 5.797133 4.234855 2.808429 2.170217 1.093035 16 17 18 19 20 16 C 0.000000 17 C 2.429601 0.000000 18 C 2.226787 1.375331 0.000000 19 C 7.733992 6.605521 5.692783 0.000000 20 C 3.590360 2.532336 1.463536 4.229298 0.000000 21 C 4.723055 3.010170 2.498912 3.714149 1.404346 22 C 5.977640 4.391309 3.769203 2.450785 2.425952 23 C 6.326437 5.206855 4.269153 1.423634 2.805664 24 C 5.537429 4.951573 3.760960 2.450512 2.426227 25 C 4.153675 3.775897 2.485063 3.715138 1.403689 26 C 3.854644 6.215091 5.755935 10.338478 6.780065 27 C 4.876455 7.235911 6.581545 10.619590 7.421449 28 C 6.128422 8.522665 7.932508 11.966593 8.802510 29 C 6.571116 8.958866 8.560878 12.991217 9.578642 30 C 5.856456 8.163145 7.950346 12.771796 9.098433 31 C 4.510827 6.796721 6.590074 11.511494 7.758982 32 H 6.974635 8.327422 7.533582 9.795031 7.789699 33 H 5.595136 7.380119 7.155228 11.529087 8.126637 34 H 2.480774 4.238452 3.232835 7.155239 3.845364 35 H 2.114796 4.247346 4.326261 9.800014 5.695240 36 H 3.488405 1.080463 2.219045 6.601358 2.938119 37 H 4.833680 2.704856 2.726186 4.579920 2.163715 38 H 6.867332 5.048119 4.643261 2.673793 3.409287 39 H 6.178210 5.896020 4.631293 2.673785 3.409628 40 H 3.770911 4.055943 2.686928 4.590033 2.152311 41 H 4.906937 7.161427 6.326913 9.884807 6.983507 42 H 7.635783 10.025757 9.639056 14.018273 10.652442 43 H 6.496806 8.707422 8.639445 13.647989 9.859947 44 H 3.177043 4.819452 4.767329 9.727547 5.918516 45 H 2.598502 3.896864 3.485567 8.003497 4.394359 46 H 2.767864 4.828612 4.182534 8.534656 5.060662 47 H 2.706971 4.542722 4.405207 9.397397 5.567058 48 H 3.437258 5.730874 5.398542 10.208719 6.506639 21 22 23 24 25 21 C 0.000000 22 C 1.383415 0.000000 23 C 2.413013 1.404631 0.000000 24 C 2.789036 2.428047 1.403303 0.000000 25 C 2.414993 2.789313 2.413216 1.384817 0.000000 26 C 8.076646 9.125716 9.076331 7.947654 6.724167 27 C 8.777159 9.697937 9.452642 8.210708 7.108869 28 C 10.158575 11.083504 10.820167 9.560186 8.479700 29 C 10.894721 11.917957 11.783166 10.581376 9.421672 30 C 10.347271 11.466310 11.492418 10.386664 9.142310 31 C 8.985507 10.124787 10.206562 9.149769 7.876030 32 H 8.738103 9.275147 8.948354 8.021230 7.402131 33 H 9.167465 10.199844 10.315522 9.405577 8.279406 34 H 5.205324 6.091751 5.911263 4.757291 3.562214 35 H 6.808975 8.077950 8.404383 7.536571 6.159316 36 H 2.898150 4.226555 5.274795 5.302694 4.311514 37 H 1.085404 2.131262 3.391104 3.874343 3.404039 38 H 2.146052 1.084665 2.159601 3.410351 3.873961 39 H 3.873836 3.410639 2.158423 1.084811 2.147419 40 H 3.397088 3.873806 3.396867 2.142206 1.084519 41 H 8.359254 9.166610 8.788273 7.491558 6.489590 42 H 11.974005 12.988391 12.827981 11.607259 10.467642 43 H 11.058784 12.229206 12.340683 11.284170 10.008759 44 H 6.915805 8.087886 8.400494 7.604945 6.346794 45 H 5.410741 6.480869 6.708070 5.921143 4.729425 46 H 6.403952 7.386697 7.276195 6.130248 4.909409 47 H 6.741690 7.892187 8.063441 7.116476 5.817980 48 H 7.806467 8.904533 8.910014 7.801106 6.525803 26 27 28 29 30 26 C 0.000000 27 C 1.395860 0.000000 28 C 2.408379 1.386539 0.000000 29 C 2.828884 2.431991 1.386570 0.000000 30 C 2.446455 2.789246 2.382388 1.390888 0.000000 31 C 1.395688 2.380057 2.720697 2.394627 1.385338 32 H 5.296689 5.202863 5.853245 6.534935 6.606163 33 H 3.221262 3.942194 4.322626 4.129741 3.433606 34 H 3.190602 3.606286 4.992093 5.875744 5.632480 35 H 2.737762 4.007762 4.959042 5.018885 4.074427 36 H 7.259738 8.306480 9.586469 9.986810 9.141946 37 H 8.388796 9.226409 10.590386 11.211545 10.541601 38 H 10.114736 10.732537 12.119017 12.922201 12.423471 39 H 8.164264 8.244438 9.545736 10.661783 10.607653 40 H 5.880935 6.148304 7.502123 8.498395 8.313426 41 H 2.149279 1.082576 2.147593 3.406488 3.871696 42 H 3.912396 3.407765 2.148897 1.083721 2.163982 43 H 3.413222 3.872636 3.380105 2.164046 1.083938 44 H 2.836303 4.107537 5.065624 5.125235 4.172285 45 H 3.456935 4.447920 5.678178 6.128733 5.453471 46 H 3.356376 3.681525 4.787689 5.517348 5.306867 47 H 4.009167 4.709791 5.635734 5.983994 5.450525 48 H 2.668167 3.152013 3.916027 4.276228 3.928368 31 32 33 34 35 31 C 0.000000 32 H 6.021549 0.000000 33 H 2.909701 4.162014 0.000000 34 H 4.429967 5.211478 5.142897 0.000000 35 H 2.810362 7.077321 4.537947 3.499972 0.000000 36 H 7.779009 9.157704 8.243791 5.278962 5.187416 37 H 9.161485 9.230301 9.305039 5.754530 6.829923 38 H 11.067624 10.116041 11.047663 7.128591 8.951557 39 H 9.443688 7.996194 9.720353 5.015267 8.071004 40 H 7.102701 6.848605 7.677186 2.717493 5.608264 41 H 3.369572 4.983510 4.607572 3.169785 4.493435 42 H 3.388626 7.242629 4.891175 6.929629 6.024386 43 H 2.136669 7.357353 3.789680 6.553397 4.552743 44 H 2.906333 5.170639 2.611676 3.587912 2.493467 45 H 4.136154 4.667059 3.759895 2.457746 3.179084 46 H 4.313852 7.401011 6.319544 2.601748 3.060908 47 H 4.466671 8.586403 6.730561 3.871126 2.512279 48 H 3.138198 7.680097 5.705352 3.694926 2.476567 36 37 38 39 40 36 H 0.000000 37 H 2.232283 0.000000 38 H 4.672438 2.455287 0.000000 39 H 6.325543 4.959123 4.305859 0.000000 40 H 4.797184 4.300986 4.958464 2.472340 0.000000 41 H 8.237153 8.919628 10.224045 7.420417 5.478646 42 H 11.049147 12.294157 13.997234 11.649128 9.526164 43 H 9.632618 11.168109 13.153208 11.559498 9.225903 44 H 5.679768 6.943210 8.911639 8.124451 5.888779 45 H 4.789410 5.591801 7.338421 6.447497 4.349600 46 H 5.853138 6.834842 8.405244 6.365159 4.051281 47 H 5.451240 6.915795 8.809574 7.545768 5.188094 48 H 6.738651 8.085458 9.890235 8.069313 5.696742 41 42 43 44 45 41 H 0.000000 42 H 4.290847 0.000000 43 H 4.955179 2.522325 0.000000 44 H 4.580802 6.129887 4.637205 0.000000 45 H 4.500980 7.185993 6.119742 1.771566 0.000000 46 H 3.491219 6.478807 6.153024 4.707678 4.369077 47 H 4.858643 6.901704 6.049143 4.830338 4.886354 48 H 3.475835 5.177439 4.652529 4.424063 4.769553 46 47 48 46 H 0.000000 47 H 1.773085 0.000000 48 H 1.772206 1.770080 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): 0.2392032 0.0703853 0.0647080 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 3123.2109965992 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.017489 -0.003241 -0.000694 Rot= 1.000000 -0.000131 -0.000169 -0.000679 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2316 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1671 115. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28946513 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000013904 0.000033593 -0.000005689 2 9 0.000092997 0.000183545 -0.000042880 3 9 -0.000051236 0.000005868 0.000016422 4 8 -0.000128629 -0.000010237 -0.000037416 5 7 0.000055148 -0.000265175 -0.000016117 6 7 0.000072405 0.000064956 -0.000117276 7 7 -0.000083778 0.000068933 -0.000112973 8 7 -0.000027935 -0.000001340 -0.000004410 9 7 0.000063920 0.000095786 0.000005094 10 6 -0.000019418 -0.000070625 0.000106671 11 6 0.000022325 -0.000044047 -0.000077368 12 6 0.000018504 0.000025843 0.000018221 13 6 0.000024263 0.000016127 0.000157177 14 6 0.000008015 0.000054778 0.000027945 15 6 0.000009753 -0.000012112 -0.000025382 16 6 -0.000042830 0.000005111 0.000004911 17 6 -0.000019984 -0.000031317 0.000015549 18 6 0.000018349 0.000012829 -0.000000429 19 6 -0.000128083 -0.000174573 -0.000013256 20 6 0.000011738 -0.000003023 -0.000000061 21 6 -0.000006303 -0.000004078 0.000007835 22 6 0.000010541 0.000008320 0.000003511 23 6 0.000059282 0.000075568 0.000004301 24 6 0.000002056 0.000016920 -0.000000624 25 6 -0.000002860 -0.000018507 -0.000010714 26 6 -0.000071864 0.000042201 0.000041909 27 6 0.000101659 0.000102228 0.000099990 28 6 0.000058605 -0.000010124 -0.000010703 29 6 -0.000021093 0.000042097 0.000022783 30 6 0.000015174 -0.000033070 -0.000027576 31 6 -0.000058791 -0.000244033 -0.000071183 32 1 -0.000012840 0.000006239 0.000008653 33 1 -0.000099669 0.000021174 0.000163086 34 1 0.000020565 0.000030383 0.000011238 35 1 -0.000015280 -0.000042410 -0.000022439 36 1 0.000001855 -0.000019409 -0.000005073 37 1 0.000009875 -0.000000336 0.000000392 38 1 0.000004501 0.000000713 0.000002011 39 1 0.000006616 0.000004683 -0.000001382 40 1 0.000011764 0.000003783 -0.000005577 41 1 -0.000013722 0.000005576 -0.000021223 42 1 -0.000000926 0.000000833 -0.000001662 43 1 -0.000003304 0.000001087 0.000002931 44 1 0.000072645 0.000049370 -0.000065511 45 1 -0.000000644 0.000000650 -0.000028205 46 1 0.000013392 0.000003387 0.000001887 47 1 0.000006653 0.000004537 0.000007580 48 1 0.000002684 -0.000002699 -0.000004967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265175 RMS 0.000058465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424256 RMS 0.000067331 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 13 14 15 DE= 9.76D-05 DEPred=-2.03D-04 R=-4.81D-01 Trust test=-4.81D-01 RLast= 2.77D-01 DXMaxT set to 3.21D-01 ITU= -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00133 0.00354 0.00402 0.00728 Eigenvalues --- 0.01074 0.01164 0.01240 0.01498 0.01588 Eigenvalues --- 0.01799 0.01828 0.01900 0.02036 0.02046 Eigenvalues --- 0.02068 0.02107 0.02122 0.02134 0.02164 Eigenvalues --- 0.02173 0.02187 0.02194 0.02201 0.02210 Eigenvalues --- 0.02220 0.02231 0.02238 0.02244 0.02256 Eigenvalues --- 0.02270 0.02388 0.02464 0.02473 0.02517 Eigenvalues --- 0.02807 0.03274 0.04446 0.04599 0.05019 Eigenvalues --- 0.05499 0.05584 0.05622 0.05887 0.06584 Eigenvalues --- 0.06740 0.07547 0.07997 0.09676 0.12775 Eigenvalues --- 0.14668 0.15886 0.15967 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16014 0.16029 0.16162 0.16197 0.16912 Eigenvalues --- 0.18317 0.19193 0.20598 0.22038 0.22185 Eigenvalues --- 0.22437 0.22847 0.23484 0.23536 0.23766 Eigenvalues --- 0.24351 0.24553 0.24900 0.24929 0.24981 Eigenvalues --- 0.25004 0.25221 0.25614 0.25807 0.26559 Eigenvalues --- 0.28023 0.29270 0.29592 0.30098 0.31275 Eigenvalues --- 0.32396 0.33575 0.34167 0.34446 0.34496 Eigenvalues --- 0.34546 0.34688 0.34783 0.35200 0.35292 Eigenvalues --- 0.35394 0.35436 0.35476 0.35520 0.35549 Eigenvalues --- 0.35697 0.35928 0.36258 0.36561 0.37494 Eigenvalues --- 0.39179 0.39330 0.41433 0.41885 0.42283 Eigenvalues --- 0.43236 0.43381 0.44903 0.45179 0.46496 Eigenvalues --- 0.46687 0.46698 0.46937 0.47200 0.47513 Eigenvalues --- 0.47863 0.48051 0.49633 0.50637 0.51412 Eigenvalues --- 0.53189 0.53516 0.54911 0.58969 0.62501 Eigenvalues --- 0.65082 0.74527 1.22305 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.54721963D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 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=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.18874785 RMS(Int)= 0.01618385 Iteration 2 RMS(Cart)= 0.04056374 RMS(Int)= 0.00063236 Iteration 3 RMS(Cart)= 0.00132428 RMS(Int)= 0.00004702 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00004701 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29270 -0.00001 0.00000 -0.00042 -0.00040 3.29230 R2 3.23554 0.00004 0.00000 0.00068 0.00067 3.23621 R3 2.56955 -0.00004 0.00000 0.00418 0.00418 2.57373 R4 2.54777 -0.00005 0.00000 -0.00311 -0.00311 2.54466 R5 2.66504 -0.00010 0.00000 -0.00234 -0.00234 2.66271 R6 1.84147 -0.00001 0.00000 -0.00210 -0.00210 1.83937 R7 2.56812 -0.00003 0.00000 -0.00172 -0.00170 2.56642 R8 2.54944 -0.00008 0.00000 0.00162 0.00164 2.55108 R9 2.73405 -0.00018 0.00000 -0.00392 -0.00392 2.73013 R10 2.50668 -0.00002 0.00000 0.00123 0.00122 2.50790 R11 2.56867 0.00012 0.00000 0.00075 0.00073 2.56939 R12 2.50117 -0.00007 0.00000 -0.00182 -0.00182 2.49935 R13 2.47044 -0.00003 0.00000 0.00116 0.00118 2.47162 R14 2.60606 -0.00003 0.00000 -0.00080 -0.00080 2.60526 R15 2.20972 0.00000 0.00000 0.00031 0.00031 2.21003 R16 2.04375 -0.00001 0.00000 -0.00014 -0.00014 2.04361 R17 2.04448 0.00000 0.00000 -0.00087 -0.00087 2.04361 R18 2.93037 -0.00019 0.00000 0.00493 0.00493 2.93530 R19 2.06353 -0.00003 0.00000 -0.00157 -0.00157 2.06196 R20 2.06443 -0.00003 0.00000 0.00048 0.00048 2.06491 R21 2.95447 -0.00000 0.00000 0.00863 0.00863 2.96310 R22 2.87172 0.00003 0.00000 0.00042 0.00042 2.87213 R23 2.88781 0.00002 0.00000 -0.00233 -0.00233 2.88548 R24 2.83497 -0.00000 0.00000 0.00049 0.00049 2.83546 R25 2.06773 -0.00001 0.00000 0.00009 0.00009 2.06782 R26 2.06473 0.00001 0.00000 -0.00037 -0.00037 2.06436 R27 2.06400 -0.00001 0.00000 -0.00083 -0.00083 2.06316 R28 2.06554 0.00000 0.00000 0.00016 0.00016 2.06570 R29 2.59900 0.00002 0.00000 0.00027 0.00025 2.59925 R30 2.04178 -0.00000 0.00000 0.00009 0.00009 2.04187 R31 2.76568 0.00001 0.00000 0.00051 0.00051 2.76620 R32 2.69028 -0.00001 0.00000 -0.00127 -0.00127 2.68901 R33 2.65383 0.00001 0.00000 0.00067 0.00067 2.65450 R34 2.65259 0.00001 0.00000 0.00175 0.00175 2.65434 R35 2.61428 -0.00000 0.00000 -0.00069 -0.00069 2.61359 R36 2.05112 -0.00001 0.00000 -0.00043 -0.00043 2.05068 R37 2.65437 -0.00001 0.00000 0.00139 0.00139 2.65575 R38 2.04972 0.00000 0.00000 0.00006 0.00006 2.04978 R39 2.65186 0.00000 0.00000 0.00068 0.00068 2.65254 R40 2.61693 -0.00000 0.00000 -0.00082 -0.00082 2.61611 R41 2.05000 0.00000 0.00000 0.00037 0.00037 2.05037 R42 2.04944 0.00001 0.00000 0.00004 0.00004 2.04948 R43 2.63779 0.00002 0.00000 0.00006 0.00006 2.63785 R44 2.63747 0.00002 0.00000 -0.00255 -0.00254 2.63492 R45 2.62018 -0.00001 0.00000 0.00101 0.00101 2.62119 R46 2.04577 -0.00002 0.00000 0.00029 0.00029 2.04607 R47 2.62024 -0.00002 0.00000 0.00141 0.00140 2.62164 R48 2.62840 -0.00006 0.00000 -0.00101 -0.00102 2.62738 R49 2.04794 0.00000 0.00000 0.00033 0.00033 2.04827 R50 2.61791 0.00001 0.00000 -0.00068 -0.00068 2.61723 R51 2.04835 0.00000 0.00000 -0.00018 -0.00018 2.04817 A1 1.55997 -0.00000 0.00000 0.00062 0.00065 1.56062 A2 1.85574 0.00001 0.00000 -0.00028 -0.00028 1.85545 A3 1.91479 0.00004 0.00000 0.00079 0.00072 1.91552 A4 2.11760 0.00038 0.00000 0.01574 0.01553 2.13313 A5 2.24643 -0.00042 0.00000 -0.01917 -0.01930 2.22712 A6 1.77589 -0.00005 0.00000 -0.00038 -0.00033 1.77556 A7 1.77938 -0.00007 0.00000 0.00055 0.00054 1.77992 A8 1.95387 0.00003 0.00000 -0.00128 -0.00124 1.95263 A9 2.02227 0.00002 0.00000 -0.00044 -0.00045 2.02181 A10 2.11397 -0.00001 0.00000 -0.00009 -0.00008 2.11389 A11 2.14691 -0.00001 0.00000 0.00050 0.00051 2.14741 A12 1.93239 0.00005 0.00000 -0.00052 -0.00048 1.93191 A13 2.13815 -0.00013 0.00000 -0.00883 -0.00885 2.12931 A14 2.21252 0.00008 0.00000 0.00940 0.00937 2.22189 A15 1.96543 -0.00019 0.00000 0.00540 0.00532 1.97075 A16 1.88502 -0.00009 0.00000 -0.02034 -0.02029 1.86473 A17 1.87726 0.00018 0.00000 0.02611 0.02613 1.90339 A18 1.93326 0.00015 0.00000 -0.00059 -0.00064 1.93262 A19 1.90895 -0.00003 0.00000 -0.00725 -0.00743 1.90152 A20 1.89172 0.00000 0.00000 -0.00291 -0.00281 1.88891 A21 1.91487 -0.00003 0.00000 0.00421 0.00420 1.91906 A22 1.92753 -0.00004 0.00000 -0.00456 -0.00456 1.92296 A23 1.86548 -0.00005 0.00000 -0.00183 -0.00188 1.86360 A24 1.90463 0.00009 0.00000 -0.00340 -0.00339 1.90125 A25 1.92249 -0.00003 0.00000 0.01005 0.01004 1.93253 A26 1.92869 0.00005 0.00000 -0.00428 -0.00428 1.92441 A27 1.93963 -0.00008 0.00000 -0.00169 -0.00167 1.93796 A28 1.92676 0.00003 0.00000 -0.01202 -0.01201 1.91475 A29 1.88033 0.00004 0.00000 0.00056 0.00057 1.88090 A30 1.92317 0.00001 0.00000 0.00801 0.00798 1.93115 A31 1.90443 0.00000 0.00000 0.00173 0.00171 1.90614 A32 1.88815 -0.00000 0.00000 0.00351 0.00348 1.89163 A33 1.92551 -0.00001 0.00000 0.00054 0.00054 1.92605 A34 1.93228 -0.00001 0.00000 -0.00112 -0.00112 1.93116 A35 1.93176 0.00001 0.00000 -0.00063 -0.00063 1.93113 A36 1.89358 0.00001 0.00000 0.00037 0.00037 1.89396 A37 1.89117 -0.00000 0.00000 -0.00021 -0.00021 1.89097 A38 1.88834 0.00000 0.00000 0.00108 0.00108 1.88942 A39 1.98735 -0.00001 0.00000 0.00023 0.00016 1.98751 A40 2.14011 0.00009 0.00000 0.00853 0.00840 2.14851 A41 2.15572 -0.00008 0.00000 -0.00866 -0.00879 2.14693 A42 1.93221 -0.00001 0.00000 -0.00163 -0.00165 1.93057 A43 2.10157 0.00001 0.00000 0.00025 0.00026 2.10183 A44 2.24927 -0.00000 0.00000 0.00132 0.00132 2.25059 A45 1.99135 -0.00001 0.00000 0.00206 0.00205 1.99340 A46 2.08868 -0.00003 0.00000 -0.00225 -0.00225 2.08643 A47 2.20311 0.00004 0.00000 0.00023 0.00023 2.20334 A48 2.11563 0.00000 0.00000 0.00012 0.00011 2.11574 A49 2.09690 -0.00000 0.00000 -0.00141 -0.00142 2.09548 A50 2.07066 0.00000 0.00000 0.00130 0.00130 2.07195 A51 2.11125 -0.00000 0.00000 -0.00061 -0.00061 2.11063 A52 2.09708 0.00000 0.00000 0.00040 0.00039 2.09748 A53 2.07481 -0.00000 0.00000 0.00022 0.00022 2.07502 A54 2.09220 -0.00000 0.00000 -0.00093 -0.00093 2.09127 A55 2.10005 0.00000 0.00000 -0.00020 -0.00020 2.09985 A56 2.09093 -0.00000 0.00000 0.00113 0.00113 2.09206 A57 2.09640 -0.00002 0.00000 -0.00116 -0.00116 2.09524 A58 2.09764 0.00001 0.00000 -0.00066 -0.00066 2.09698 A59 2.08914 0.00001 0.00000 0.00182 0.00182 2.09096 A60 2.09241 0.00000 0.00000 -0.00103 -0.00103 2.09138 A61 2.09076 0.00000 0.00000 0.00061 0.00061 2.09136 A62 2.10002 -0.00000 0.00000 0.00042 0.00042 2.10044 A63 2.11071 -0.00001 0.00000 -0.00054 -0.00054 2.11017 A64 2.08064 0.00001 0.00000 -0.00062 -0.00062 2.08002 A65 2.09182 -0.00000 0.00000 0.00118 0.00118 2.09299 A66 2.10544 -0.00028 0.00000 0.00107 0.00106 2.10650 A67 2.13558 0.00034 0.00000 0.00032 0.00031 2.13589 A68 2.04186 -0.00006 0.00000 -0.00120 -0.00120 2.04066 A69 2.09259 0.00004 0.00000 0.00057 0.00057 2.09316 A70 2.08977 -0.00001 0.00000 -0.00080 -0.00080 2.08897 A71 2.10082 -0.00003 0.00000 0.00024 0.00024 2.10105 A72 2.06908 0.00001 0.00000 0.00111 0.00111 2.07020 A73 2.07498 -0.00001 0.00000 0.00054 0.00055 2.07552 A74 2.13913 -0.00000 0.00000 -0.00166 -0.00166 2.13747 A75 2.06178 -0.00002 0.00000 0.00135 0.00135 2.06313 A76 2.10135 0.00001 0.00000 -0.00211 -0.00211 2.09924 A77 2.12004 0.00001 0.00000 0.00075 0.00075 2.12079 A78 2.08056 0.00003 0.00000 -0.00199 -0.00198 2.07858 A79 2.11985 -0.00001 0.00000 0.00118 0.00117 2.12102 A80 2.08277 -0.00002 0.00000 0.00080 0.00080 2.08357 A81 2.07855 0.00012 0.00000 -0.00302 -0.00304 2.07551 A82 2.05404 -0.00013 0.00000 -0.00009 -0.00012 2.05392 A83 2.15043 0.00001 0.00000 0.00290 0.00288 2.15332 A84 3.14091 0.00005 0.00000 0.00629 0.00629 3.14720 A85 3.14476 -0.00020 0.00000 0.00349 0.00349 3.14826 D1 0.00039 -0.00002 0.00000 -0.00324 -0.00324 -0.00286 D2 3.13778 -0.00003 0.00000 0.02372 0.02387 -3.12154 D3 0.00407 0.00003 0.00000 0.00318 0.00319 0.00726 D4 -3.12143 0.00001 0.00000 0.00668 0.00667 -3.11476 D5 1.24334 0.00003 0.00000 -0.00954 -0.00954 1.23380 D6 -0.85683 -0.00004 0.00000 -0.00514 -0.00513 -0.86196 D7 -2.95561 -0.00005 0.00000 0.00374 0.00373 -2.95188 D8 0.00844 0.00001 0.00000 -0.00056 -0.00052 0.00792 D9 3.05797 -0.00001 0.00000 -0.02946 -0.02986 3.02812 D10 -0.01048 0.00000 0.00000 0.00012 0.00012 -0.01036 D11 -3.13635 0.00010 0.00000 -0.00323 -0.00314 -3.13949 D12 -3.05127 -0.00004 0.00000 0.02926 0.02899 -3.02227 D13 0.10605 0.00006 0.00000 0.02592 0.02574 0.13179 D14 -1.43733 0.00009 0.00000 0.21161 0.21156 -1.22576 D15 2.70555 0.00010 0.00000 0.22313 0.22308 2.92863 D16 0.66717 0.00005 0.00000 0.22341 0.22356 0.89073 D17 1.59313 0.00011 0.00000 0.17842 0.17834 1.77147 D18 -0.54718 0.00012 0.00000 0.18994 0.18985 -0.35733 D19 -2.58556 0.00007 0.00000 0.19022 0.19033 -2.39523 D20 -0.00408 -0.00001 0.00000 0.00085 0.00078 -0.00330 D21 3.12832 -0.00001 0.00000 -0.00232 -0.00232 3.12600 D22 -0.00187 0.00001 0.00000 -0.00079 -0.00072 -0.00259 D23 -3.13408 0.00001 0.00000 0.00245 0.00245 -3.13163 D24 0.00730 -0.00001 0.00000 0.00036 0.00033 0.00762 D25 3.13233 -0.00011 0.00000 0.00367 0.00358 3.13592 D26 -0.00475 0.00001 0.00000 0.00233 0.00232 -0.00243 D27 3.14109 0.00001 0.00000 -0.02495 -0.02481 3.11628 D28 0.00806 0.00001 0.00000 0.00021 0.00023 0.00829 D29 3.14100 0.00002 0.00000 0.00422 0.00423 -3.13795 D30 1.12270 0.00011 0.00000 0.21886 0.21886 1.34156 D31 -3.04646 0.00011 0.00000 0.21374 0.21372 -2.83273 D32 -0.92622 0.00021 0.00000 0.21260 0.21257 -0.71365 D33 -3.04750 -0.00003 0.00000 0.19602 0.19603 -2.85147 D34 -0.93347 -0.00004 0.00000 0.19090 0.19089 -0.74259 D35 1.18676 0.00006 0.00000 0.18976 0.18973 1.37649 D36 -0.96350 0.00004 0.00000 0.18747 0.18751 -0.77599 D37 1.15052 0.00003 0.00000 0.18235 0.18237 1.33290 D38 -3.01243 0.00014 0.00000 0.18121 0.18122 -2.83121 D39 -1.00898 0.00002 0.00000 0.03752 0.03751 -0.97147 D40 1.13044 -0.00000 0.00000 0.03820 0.03821 1.16865 D41 -3.09441 0.00004 0.00000 0.03604 0.03605 -3.05836 D42 -3.11528 0.00002 0.00000 0.03733 0.03732 -3.07796 D43 -0.97586 0.00000 0.00000 0.03801 0.03801 -0.93784 D44 1.08247 0.00004 0.00000 0.03585 0.03585 1.11833 D45 1.05144 -0.00004 0.00000 0.02977 0.02976 1.08120 D46 -3.09232 -0.00006 0.00000 0.03045 0.03046 -3.06187 D47 -1.03399 -0.00002 0.00000 0.02829 0.02830 -1.00570 D48 0.00346 -0.00002 0.00000 0.04868 0.04869 0.05215 D49 -3.11105 0.00001 0.00000 0.03961 0.03961 -3.07144 D50 2.08277 -0.00010 0.00000 0.05820 0.05821 2.14098 D51 -1.03174 -0.00008 0.00000 0.04913 0.04913 -0.98261 D52 -2.09457 0.00003 0.00000 0.05774 0.05773 -2.03684 D53 1.07411 0.00006 0.00000 0.04867 0.04866 1.12276 D54 1.02026 -0.00001 0.00000 0.00316 0.00316 1.02342 D55 3.11661 -0.00001 0.00000 0.00326 0.00325 3.11986 D56 -1.07273 -0.00000 0.00000 0.00347 0.00347 -1.06926 D57 -1.12123 -0.00000 0.00000 0.01404 0.01405 -1.10718 D58 0.97511 -0.00000 0.00000 0.01414 0.01414 0.98926 D59 3.06897 0.00000 0.00000 0.01435 0.01436 3.08333 D60 3.09126 0.00000 0.00000 0.00392 0.00392 3.09518 D61 -1.09558 -0.00000 0.00000 0.00402 0.00402 -1.09157 D62 0.99827 0.00000 0.00000 0.00423 0.00423 1.00250 D63 2.27740 0.00006 0.00000 -0.08623 -0.08622 2.19118 D64 -0.86880 0.00005 0.00000 -0.05663 -0.05663 -0.92543 D65 -1.85676 -0.00001 0.00000 -0.09109 -0.09110 -1.94786 D66 1.28023 -0.00002 0.00000 -0.06149 -0.06151 1.21872 D67 0.22388 -0.00001 0.00000 -0.08219 -0.08218 0.14170 D68 -2.92232 -0.00002 0.00000 -0.05259 -0.05258 -2.97491 D69 -0.00766 -0.00003 0.00000 -0.00264 -0.00266 -0.01032 D70 -3.13994 -0.00003 0.00000 -0.00695 -0.00696 3.13629 D71 3.11610 -0.00001 0.00000 -0.00653 -0.00654 3.10956 D72 -0.01618 -0.00001 0.00000 -0.01084 -0.01084 -0.02701 D73 3.00783 -0.00000 0.00000 0.00596 0.00597 3.01380 D74 -0.13514 0.00001 0.00000 0.01042 0.01043 -0.12471 D75 -0.14355 -0.00000 0.00000 0.01051 0.01050 -0.13305 D76 2.99666 0.00001 0.00000 0.01497 0.01496 3.01163 D77 3.13599 0.00001 0.00000 0.00488 0.00489 3.14087 D78 -0.01640 0.00001 0.00000 0.00480 0.00480 -0.01160 D79 -0.00425 -0.00000 0.00000 0.00049 0.00049 -0.00376 D80 3.12655 -0.00000 0.00000 0.00040 0.00040 3.12695 D81 -3.13724 -0.00001 0.00000 -0.00603 -0.00603 3.13991 D82 -0.00239 -0.00000 0.00000 -0.00351 -0.00351 -0.00590 D83 0.00301 -0.00000 0.00000 -0.00169 -0.00169 0.00133 D84 3.13787 0.00001 0.00000 0.00084 0.00083 3.13870 D85 0.00264 -0.00000 0.00000 0.00107 0.00107 0.00372 D86 3.13920 -0.00000 0.00000 0.00063 0.00063 3.13983 D87 -3.12830 0.00000 0.00000 0.00116 0.00116 -3.12714 D88 0.00827 0.00000 0.00000 0.00072 0.00072 0.00898 D89 3.14021 0.00000 0.00000 -0.00112 -0.00112 3.13909 D90 0.00026 0.00000 0.00000 -0.00147 -0.00147 -0.00121 D91 0.00362 0.00000 0.00000 -0.00067 -0.00067 0.00295 D92 -3.13633 0.00000 0.00000 -0.00103 -0.00103 -3.13736 D93 -3.14142 -0.00001 0.00000 -0.00006 -0.00006 -3.14148 D94 0.00232 -0.00001 0.00000 -0.00087 -0.00087 0.00145 D95 -0.00148 -0.00001 0.00000 0.00030 0.00030 -0.00118 D96 -3.14092 -0.00001 0.00000 -0.00051 -0.00051 -3.14143 D97 -0.00019 0.00001 0.00000 0.00130 0.00130 0.00110 D98 -3.13500 -0.00000 0.00000 -0.00123 -0.00123 -3.13624 D99 3.13924 0.00000 0.00000 0.00211 0.00211 3.14135 D100 0.00443 -0.00000 0.00000 -0.00042 -0.00042 0.00401 D101 -3.11862 -0.00000 0.00000 -0.01515 -0.01515 -3.13378 D102 0.01964 0.00002 0.00000 -0.01207 -0.01206 0.00758 D103 -0.00271 -0.00002 0.00000 -0.00653 -0.00653 -0.00924 D104 3.13556 -0.00001 0.00000 -0.00345 -0.00345 3.13211 D105 -0.00348 0.00009 0.00000 0.02650 0.02648 0.02301 D106 3.11826 -0.00001 0.00000 0.01373 0.01372 3.13199 D107 -3.11892 0.00013 0.00000 0.01771 0.01770 -3.10122 D108 0.00282 0.00002 0.00000 0.00493 0.00494 0.00776 D109 3.14103 0.00002 0.00000 0.00210 0.00210 -3.14005 D110 0.00048 0.00001 0.00000 0.00242 0.00243 0.00290 D111 0.00279 -0.00000 0.00000 -0.00101 -0.00101 0.00178 D112 -3.13777 -0.00001 0.00000 -0.00068 -0.00068 -3.13845 D113 -3.13875 -0.00000 0.00000 0.00400 0.00400 -3.13475 D114 0.00037 -0.00001 0.00000 -0.00015 -0.00015 0.00022 D115 0.00180 0.00000 0.00000 0.00367 0.00368 0.00547 D116 3.14092 -0.00001 0.00000 -0.00048 -0.00048 3.14044 D117 -0.00172 -0.00001 0.00000 -0.00531 -0.00531 -0.00703 D118 3.13623 -0.00004 0.00000 -0.00752 -0.00752 3.12870 D119 -3.14081 0.00000 0.00000 -0.00110 -0.00110 3.14128 D120 -0.00286 -0.00002 0.00000 -0.00331 -0.00331 -0.00618 D121 3.12140 -0.00011 0.00000 -0.01160 -0.01161 3.10979 D122 -0.00061 -0.00000 0.00000 0.00104 0.00104 0.00043 D123 -0.01663 -0.00008 0.00000 -0.00944 -0.00944 -0.02607 D124 -3.13863 0.00002 0.00000 0.00320 0.00320 -3.13543 Item Value Threshold Converged? Maximum Force 0.000424 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 1.569753 0.000006 NO RMS Displacement 0.218948 0.000004 NO Predicted change in Energy=-2.124931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.826209 8.247111 6.770048 2 9 0 -1.680386 11.009402 3.040921 3 9 0 2.423400 9.256977 -0.048529 4 8 0 1.222652 8.294488 4.491982 5 7 0 1.036777 11.335938 4.918414 6 7 0 2.377538 11.154903 5.036731 7 7 0 1.916563 13.149166 4.040035 8 7 0 -0.465832 7.266420 6.530343 9 7 0 3.465513 3.816993 12.079676 10 6 0 2.849318 12.271737 4.496951 11 6 0 0.787395 12.519488 4.318875 12 6 0 0.087107 10.300087 5.253613 13 6 0 0.103952 9.115874 4.248587 14 6 0 -1.219053 8.290430 4.412707 15 6 0 -1.213296 7.060171 3.508303 16 6 0 -1.391185 7.890670 5.848657 17 6 0 -2.113184 7.500517 8.136411 18 6 0 -0.852908 7.039918 7.834002 19 6 0 2.727071 4.371639 11.362181 20 6 0 0.060738 6.354440 8.749482 21 6 0 -0.230933 6.239439 10.118749 22 6 0 0.636280 5.589718 10.978189 23 6 0 1.829885 5.038471 10.481719 24 6 0 2.134380 5.149214 9.115962 25 6 0 1.256805 5.799477 8.265349 26 6 0 0.234261 9.623110 2.821797 27 6 0 1.288352 9.202003 2.009348 28 6 0 1.397188 9.682212 0.712612 29 6 0 0.490526 10.583358 0.173602 30 6 0 -0.558648 11.018979 0.975191 31 6 0 -0.663959 10.534851 2.268518 32 1 0 3.912768 12.460605 4.443154 33 1 0 -0.219667 12.863979 4.127443 34 1 0 1.047852 7.836718 5.333000 35 1 0 -2.054419 8.939348 4.132640 36 1 0 -2.658442 7.426453 9.066308 37 1 0 -1.141767 6.671299 10.520600 38 1 0 0.401841 5.508176 12.034103 39 1 0 3.055726 4.723634 8.732237 40 1 0 1.488195 5.881561 7.208964 41 1 0 2.017190 8.501286 2.396773 42 1 0 0.610272 10.936385 -0.844174 43 1 0 -1.290781 11.731280 0.612800 44 1 0 -0.897215 10.770194 5.280138 45 1 0 0.311507 9.920270 6.253304 46 1 0 -0.358034 6.421584 3.740892 47 1 0 -2.127262 6.478528 3.643726 48 1 0 -1.147230 7.354506 2.457629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.780120 0.000000 3 F 8.664365 5.427408 0.000000 4 O 4.645977 4.231307 4.794207 0.000000 5 N 5.281294 3.318822 5.560155 3.076818 0.000000 6 N 6.207948 4.524508 5.428084 3.132488 1.358092 7 N 7.346904 4.302890 5.667661 4.924801 2.198492 8 N 2.567215 5.259384 7.455973 2.839510 4.627864 9 N 9.349003 12.645557 13.333146 9.091287 10.663816 10 C 7.319576 4.922573 5.470975 4.297042 2.082944 11 C 6.108977 3.162827 5.691635 4.250887 1.349974 12 C 3.873203 2.919445 5.887194 2.427338 1.444721 13 C 3.962115 2.868409 4.885177 1.409044 2.499503 14 C 2.853398 3.080168 5.839889 2.442995 3.823562 15 C 3.827439 4.004129 5.540990 2.902585 5.033232 16 C 1.742213 4.206365 7.155044 2.972504 4.316274 17 C 1.712529 6.201903 9.521501 5.004004 5.915083 18 C 2.546219 6.278149 8.819514 4.129285 5.525157 19 C 8.182047 11.520805 12.416241 8.053053 9.637463 20 C 3.979300 7.568874 9.560956 4.820803 6.359643 21 C 4.688284 8.657316 10.932729 6.164142 7.390865 22 C 6.062921 9.886361 11.757172 7.051985 8.360641 23 C 6.763955 10.165603 11.359321 6.844511 8.440230 24 C 6.301406 9.262849 10.047146 5.666145 7.556434 25 C 4.989774 7.941351 9.079417 4.523776 6.473237 26 C 5.181557 2.373962 3.628382 2.351950 2.823759 27 C 6.364408 3.625499 2.350790 2.644120 3.616578 28 C 7.522575 4.080922 1.346578 4.029873 4.533594 29 C 7.744151 3.621587 2.354704 4.941997 4.835081 30 C 6.812155 2.350666 3.611823 4.792045 4.265543 31 C 5.492982 1.361958 4.066135 3.677270 3.249029 32 H 8.281412 5.946059 5.714601 4.959399 3.124431 33 H 5.923926 2.598785 6.118416 4.805561 2.130539 34 H 4.152334 4.771041 5.733247 0.973355 3.523712 35 H 2.833862 2.369995 6.134650 3.359190 3.989558 36 H 2.444265 7.078093 10.595102 6.061422 6.792919 37 H 4.403086 8.663420 11.450006 6.676036 7.608509 38 H 6.755172 10.745998 12.811331 8.082133 9.219490 39 H 7.131776 9.712503 9.902165 5.838743 7.895819 40 H 4.939894 7.328522 8.058489 3.643450 5.933012 41 H 6.530594 4.514160 2.591442 2.250324 3.918563 42 H 8.775989 4.510700 2.596324 5.985749 5.792147 43 H 7.239384 2.562942 4.511615 5.759941 4.910410 44 H 3.508105 2.384254 6.458406 3.353229 2.047251 45 H 3.593292 3.933605 6.679308 2.564295 2.076551 46 H 4.312797 4.825624 5.489584 2.563293 5.242416 47 H 3.659276 4.592591 6.485449 3.903738 5.935521 48 H 4.713032 3.739352 4.759162 3.261671 5.164993 6 7 8 9 10 6 N 0.000000 7 N 2.276617 0.000000 8 N 5.043404 6.817928 0.000000 9 N 10.228963 12.414690 7.625557 0.000000 10 C 1.327124 1.359664 6.338619 11.373658 0.000000 11 C 2.214941 1.322598 5.835743 11.963936 2.084374 12 C 2.454347 3.596794 3.337502 10.001964 3.477031 13 C 3.154045 4.426793 2.991913 10.035147 4.190249 14 C 4.640051 5.794677 2.469882 10.036892 5.692938 15 C 5.656589 6.866921 3.119930 10.289698 6.681517 16 C 5.051506 6.470246 1.307923 8.888642 6.245216 17 C 6.567277 8.057691 2.312579 7.761414 7.786952 18 C 5.932420 7.706300 1.378644 6.860156 7.225947 19 C 9.281495 11.459307 6.474647 1.169499 10.466990 20 C 6.495885 8.472973 2.456331 5.396417 7.802217 21 C 7.536101 9.450229 3.739857 4.834996 8.802340 22 C 8.324913 10.340326 4.879479 3.515734 9.568352 23 C 8.207226 10.357904 5.084038 2.592441 9.443348 24 C 7.264127 9.476904 4.234276 3.511457 8.519197 25 C 6.352999 8.503322 2.851254 4.832983 7.656831 26 C 3.441796 4.092348 4.449430 11.395626 4.081652 27 C 3.763668 4.483128 5.221402 11.625398 4.248300 28 C 4.672035 4.833349 6.569086 12.957195 4.809942 29 C 5.247618 4.854509 7.233592 14.013880 5.206329 30 C 5.013559 4.478575 6.704478 13.833729 5.058303 31 C 4.159107 4.078236 5.374481 12.587334 4.508414 32 H 2.100982 2.149757 7.106902 11.542467 1.081430 33 H 3.239324 2.156954 6.096490 12.596290 3.147373 34 H 3.586947 5.536110 2.012488 8.217111 4.859387 35 H 5.036695 5.787904 3.327352 10.948221 5.940048 36 H 7.449827 8.885017 3.356228 7.720843 8.642408 37 H 7.909553 9.659910 4.090625 5.639575 9.142101 38 H 9.206091 11.161731 5.842573 3.499752 10.418472 39 H 7.448350 9.711026 4.869853 3.492173 8.657604 40 H 5.772145 7.940005 2.489294 5.647660 7.074038 41 H 3.760440 4.930844 4.977619 10.853518 4.395393 42 H 6.144593 5.518904 8.307234 15.028774 5.943409 43 H 5.775806 4.903406 7.458741 14.722347 5.702555 44 H 3.306245 3.887764 3.745068 10.658992 4.111511 45 H 2.696822 4.230902 2.779196 9.008016 3.880033 46 H 5.618439 7.107998 2.916574 9.536180 6.714388 47 H 6.640946 7.810697 3.422526 10.465570 7.684765 48 H 5.789540 6.743065 4.130261 11.241672 6.656605 11 12 13 14 15 11 C 0.000000 12 C 2.507963 0.000000 13 C 3.472265 1.553293 0.000000 14 C 4.681835 2.540059 1.568004 0.000000 15 C 5.870599 3.903102 2.551289 1.526930 0.000000 16 C 5.339701 2.888722 2.509339 1.500463 2.489704 17 C 6.940966 4.581419 4.758176 3.910166 4.735302 18 C 6.713598 4.262715 4.252102 3.661024 4.340732 19 C 10.943398 8.912380 8.943810 8.900787 9.189020 20 C 7.626672 5.271616 5.280666 4.918693 5.439777 21 C 8.608981 6.345043 6.545596 6.143441 6.733248 22 C 9.612024 7.433703 7.616081 7.337687 7.834689 23 C 9.748490 7.619382 7.645652 7.530217 7.872531 24 C 8.896480 6.755780 6.599119 6.575208 6.804743 25 C 7.807276 5.540239 5.334973 5.213211 5.506381 26 C 3.306994 2.528573 1.519868 2.533605 3.022477 27 C 4.073154 3.629605 2.534643 3.590847 3.618363 28 C 4.628944 4.766421 3.807403 4.740515 4.637415 29 C 4.584759 5.103871 4.348385 5.113726 5.141603 30 C 3.904304 4.386194 3.843952 4.438202 4.745248 31 C 3.201434 3.087070 2.554184 3.153269 3.729911 32 H 3.128397 4.467702 5.072688 6.612630 7.504343 33 H 1.081432 2.817075 3.764000 4.690149 5.920711 34 H 4.798398 2.645283 1.924354 2.488303 3.007546 35 H 4.574712 2.773864 2.168679 1.094243 2.151416 36 H 7.768585 5.507491 5.804773 4.947150 5.754478 37 H 8.739816 6.513017 6.845868 6.319328 7.023435 38 H 10.432253 8.308822 8.585947 8.273688 8.815136 39 H 9.241127 7.211820 6.935982 7.046567 7.139568 40 H 7.273638 5.030887 4.597906 4.577215 4.730969 41 H 4.620911 3.888758 2.732657 3.818602 3.707877 42 H 5.403209 6.153177 5.432020 6.162979 6.106922 43 H 4.321468 5.048171 4.690903 5.126781 5.496289 44 H 2.611890 1.091143 2.191622 2.646742 4.123539 45 H 3.274816 1.092703 2.170028 2.895995 4.247378 46 H 6.231413 4.186796 2.780357 2.164549 1.092412 47 H 6.741235 4.701008 3.507103 2.167756 1.091780 48 H 5.821002 4.244710 2.806316 2.168743 1.093121 16 17 18 19 20 16 C 0.000000 17 C 2.430498 0.000000 18 C 2.226009 1.375463 0.000000 19 C 7.729331 6.604812 5.690695 0.000000 20 C 3.589271 2.532842 1.463807 4.226941 0.000000 21 C 4.722969 3.010457 2.499538 3.712760 1.404703 22 C 5.976378 4.391629 3.769174 2.450015 2.425527 23 C 6.322626 5.206720 4.267736 1.422962 2.803979 24 C 5.533577 4.952772 3.760595 2.449777 2.426287 25 C 4.150342 3.777167 2.485084 3.713593 1.404616 26 C 3.847766 6.185549 5.742562 10.331031 6.771393 27 C 4.862078 7.211546 6.571621 10.624398 7.419236 28 C 6.112578 8.496781 7.922048 11.974310 8.800650 29 C 6.557259 8.926899 8.546491 12.991223 9.571529 30 C 5.850650 8.128913 7.934911 12.762157 9.087418 31 C 4.509761 6.763106 6.574562 11.496912 7.746219 32 H 7.140845 8.634507 7.974545 10.710285 8.406417 33 H 5.391552 6.958732 6.932479 11.538828 7.988490 34 H 2.493535 4.238430 3.240801 7.153850 3.852777 35 H 2.117621 4.254864 4.330305 9.797595 5.698321 36 H 3.489228 1.080509 2.219897 6.603535 2.939988 37 H 4.834886 2.704739 2.727110 4.578712 2.164088 38 H 6.866656 5.048443 4.643434 2.673928 3.408996 39 H 6.174153 5.897772 4.631351 2.673672 3.410246 40 H 3.765340 4.055996 2.685745 4.589541 2.152775 41 H 4.889313 7.141776 6.319535 9.896285 6.985239 42 H 7.620774 9.993663 9.624661 14.020408 10.645865 43 H 6.494194 8.670664 8.622434 13.632925 9.845943 44 H 2.976387 4.508621 4.520967 9.542966 5.696745 45 H 2.679958 3.909018 3.485814 7.919778 4.359924 46 H 2.769167 4.854403 4.169027 8.473735 5.026514 47 H 2.719867 4.607481 4.415603 9.358316 5.556212 48 H 3.441810 5.762200 5.393605 10.158678 6.484345 21 22 23 24 25 21 C 0.000000 22 C 1.383051 0.000000 23 C 2.412683 1.405364 0.000000 24 C 2.790856 2.430275 1.403664 0.000000 25 C 2.417028 2.790797 2.412436 1.384385 0.000000 26 C 8.056746 9.108051 9.068590 7.952528 6.730381 27 C 8.766265 9.690919 9.455651 8.224648 7.121498 28 C 10.147851 11.077434 10.825295 9.576420 8.493479 29 C 10.876401 11.903645 11.781211 10.592354 9.431281 30 C 10.322600 11.443981 11.482406 10.391280 9.147977 31 C 8.959030 10.099670 10.192454 9.150042 7.878775 32 H 9.385391 10.032504 9.792382 8.857440 8.126127 33 H 8.931988 10.028970 10.286694 9.483905 8.319221 34 H 5.204804 6.089873 5.911943 4.765923 3.576686 35 H 6.815285 8.082166 8.403300 7.532904 6.156483 36 H 2.899903 4.228957 5.277398 5.306546 4.314829 37 H 1.085176 2.130881 3.390923 3.875938 3.405786 38 H 2.145630 1.084696 2.160979 3.412638 3.875478 39 H 3.875849 3.412934 2.159281 1.085007 2.147449 40 H 3.398577 3.875305 3.396833 2.142552 1.084540 41 H 8.354576 9.166507 8.797302 7.509835 6.505240 42 H 11.956363 12.975199 12.827654 11.619749 10.478036 43 H 11.029355 12.201378 12.325900 11.285348 10.011892 44 H 6.662119 7.852179 8.206471 7.449801 6.185412 45 H 5.365112 6.417452 6.634526 5.854968 4.682185 46 H 6.381723 7.352491 7.220716 6.059903 4.844113 47 H 6.751234 7.888061 8.030624 7.062156 5.768226 48 H 7.795880 8.882304 8.866411 7.743751 6.475115 26 27 28 29 30 26 C 0.000000 27 C 1.395891 0.000000 28 C 2.409264 1.387072 0.000000 29 C 2.828548 2.432001 1.387311 0.000000 30 C 2.446857 2.789675 2.383524 1.390351 0.000000 31 C 1.394342 2.378060 2.719589 2.392459 1.384979 32 H 4.920527 4.840399 5.288152 5.784882 5.839402 33 H 3.523350 4.491160 4.939528 4.619357 3.668191 34 H 3.187360 3.601181 4.987571 5.871459 5.630109 35 H 2.724683 3.968813 4.915489 4.985328 4.065917 36 H 7.224053 8.278312 9.556193 9.947978 9.098437 37 H 8.359319 9.206050 10.569225 11.181634 10.505103 38 H 10.090954 10.720354 12.107413 12.901040 12.393185 39 H 8.179170 8.269017 9.573538 10.684888 10.623880 40 H 5.900743 6.172624 7.527006 8.520478 8.333220 41 H 2.148946 1.082732 2.148345 3.407083 3.872287 42 H 3.912214 3.407412 2.148434 1.083899 2.164090 43 H 3.413180 3.872920 3.381393 2.164179 1.083844 44 H 2.939300 4.234855 5.225925 5.295039 4.325401 45 H 3.445216 4.413763 5.651075 6.118375 5.461026 46 H 3.383093 3.666000 4.783616 5.546708 5.368928 47 H 4.017556 4.664217 5.592564 5.978645 5.495209 48 H 2.680989 3.089703 3.864889 4.280714 3.996550 31 32 33 34 35 31 C 0.000000 32 H 5.420701 0.000000 33 H 3.012944 4.164061 0.000000 34 H 4.427332 5.511796 5.322906 0.000000 35 H 2.820276 6.935632 4.332328 3.504389 0.000000 36 H 7.736281 9.481405 7.739942 5.276601 5.195649 37 H 9.124264 9.797946 8.948297 5.750115 6.839811 38 H 11.034947 10.875909 10.817088 7.123498 8.957638 39 H 9.454415 8.887715 9.909467 5.027689 8.064869 40 H 7.119893 7.537379 7.820916 2.745138 5.600352 41 H 3.367550 4.843253 5.199215 3.162704 4.447823 42 H 3.387292 6.417598 5.396424 6.925091 5.988106 43 H 2.136761 6.502341 3.844867 6.551114 4.557115 44 H 3.029794 5.166621 2.484293 3.520137 2.451095 45 H 4.148224 4.764350 3.669721 2.393816 3.325211 46 H 4.379548 7.429851 6.455464 2.552240 3.061098 47 H 4.526169 8.538518 6.681832 3.844435 2.509976 48 H 3.222408 7.457757 5.831205 3.649476 2.477979 36 37 38 39 40 36 H 0.000000 37 H 2.232829 0.000000 38 H 4.674712 2.454847 0.000000 39 H 6.329972 4.960906 4.308240 0.000000 40 H 4.799064 4.302013 4.959995 2.473521 0.000000 41 H 8.215808 8.906427 10.219893 7.448981 5.504542 42 H 11.010076 12.264530 13.977086 11.674167 9.548562 43 H 9.584562 11.126100 13.116331 11.572574 9.243987 44 H 5.349542 6.657566 8.659817 8.006473 5.771419 45 H 4.790899 5.556765 7.272714 6.378156 4.313821 46 H 5.887418 6.829424 8.377892 6.280948 3.965818 47 H 5.530381 6.949803 8.816824 7.472347 5.112615 48 H 6.779644 8.091866 9.875091 7.997314 5.629407 41 42 43 44 45 41 H 0.000000 42 H 4.291021 0.000000 43 H 4.955611 2.523615 0.000000 44 H 4.685669 6.309306 4.781487 0.000000 45 H 4.449237 7.176068 6.136967 1.769303 0.000000 46 H 3.431254 6.507217 6.232804 4.644395 4.359048 47 H 4.777335 6.892592 6.121896 4.754919 4.960150 48 H 3.366358 5.178859 4.751858 4.438017 4.808140 46 47 48 46 H 0.000000 47 H 1.772809 0.000000 48 H 1.771987 1.770487 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): 0.2460469 0.0686548 0.0648107 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 3128.7833050730 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.062072 0.010705 0.001485 Rot= 0.999997 0.000390 0.000525 0.002331 Ang= 0.28 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 4.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3391 3318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2374 633. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28915710 A.U. after 14 cycles NFock= 14 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 -0.000213083 -0.000415014 -0.000295919 2 9 -0.000068758 -0.001354697 0.000098249 3 9 0.000905581 -0.000392860 -0.000641477 4 8 0.000927617 0.000006966 0.000433169 5 7 -0.000120009 0.002072100 0.000263434 6 7 0.000436916 -0.000559773 0.000161006 7 7 0.000823349 0.000466642 0.000033532 8 7 -0.000400961 0.000423469 0.000017449 9 7 -0.000226708 0.000398791 0.000028200 10 6 -0.000877353 0.000112538 0.000308963 11 6 -0.000058292 -0.001107866 0.000339698 12 6 -0.000128886 -0.001099852 -0.000645022 13 6 -0.001161161 0.000414477 -0.000955034 14 6 0.000895640 0.000563042 0.000091914 15 6 -0.000103775 0.000014509 0.000264928 16 6 0.000482877 -0.000052375 -0.000045445 17 6 0.000048027 0.000076729 -0.000510765 18 6 0.000383281 -0.000463815 0.000409832 19 6 0.000643637 -0.000895991 0.000026955 20 6 0.000234639 -0.000095124 -0.000082919 21 6 0.000136069 -0.000025035 -0.000621696 22 6 0.000581626 -0.000181848 -0.000376649 23 6 -0.000454027 0.000357796 0.000301753 24 6 -0.000042388 -0.000030545 0.000436573 25 6 -0.000762432 0.000394500 0.000214792 26 6 0.000241719 -0.000359255 -0.000233687 27 6 -0.000159443 -0.000539360 -0.000454115 28 6 -0.001594172 0.000716036 0.001122458 29 6 0.000813719 -0.000406527 -0.000542847 30 6 -0.000078712 -0.000125388 0.000269858 31 6 -0.000603372 0.001146905 0.000700456 32 1 0.000040081 -0.000014122 -0.000056637 33 1 0.000283902 0.000414841 -0.000572148 34 1 -0.000147322 -0.000568336 0.000442269 35 1 -0.000020290 0.000620871 -0.000068439 36 1 0.000084876 0.000149310 -0.000006833 37 1 -0.000130224 0.000070210 0.000010735 38 1 0.000134699 -0.000044232 -0.000021687 39 1 -0.000113577 0.000007859 0.000129551 40 1 -0.000064357 -0.000018458 0.000019421 41 1 -0.000038113 0.000075611 -0.000169471 42 1 -0.000100405 0.000049288 0.000068281 43 1 -0.000022349 0.000029188 -0.000037348 44 1 -0.000497470 0.000316734 -0.000038017 45 1 0.000377218 0.000100120 0.000124927 46 1 -0.000077610 -0.000064429 -0.000030869 47 1 -0.000211664 -0.000195557 -0.000024274 48 1 0.000001442 0.000011927 0.000112894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072100 RMS 0.000484964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511211 RMS 0.000450765 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= 3.08D-04 DEPred=-2.12D-04 R=-1.45D+00 Trust test=-1.45D+00 RLast= 8.17D-01 DXMaxT set to 1.60D-01 ITU= -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00212 0.00312 0.00397 0.00751 Eigenvalues --- 0.01080 0.01162 0.01227 0.01487 0.01583 Eigenvalues --- 0.01804 0.01819 0.01910 0.02033 0.02044 Eigenvalues --- 0.02066 0.02113 0.02122 0.02134 0.02164 Eigenvalues --- 0.02174 0.02186 0.02197 0.02201 0.02209 Eigenvalues --- 0.02220 0.02231 0.02238 0.02245 0.02257 Eigenvalues --- 0.02271 0.02386 0.02420 0.02471 0.02525 Eigenvalues --- 0.02847 0.03291 0.04468 0.04646 0.04999 Eigenvalues --- 0.05526 0.05597 0.05625 0.05889 0.06528 Eigenvalues --- 0.06702 0.07594 0.07913 0.09698 0.12788 Eigenvalues --- 0.14501 0.15828 0.15967 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16014 0.16030 0.16140 0.16188 0.16672 Eigenvalues --- 0.17813 0.19015 0.20523 0.22016 0.22131 Eigenvalues --- 0.22441 0.22839 0.23496 0.23532 0.23773 Eigenvalues --- 0.24159 0.24555 0.24833 0.24926 0.24984 Eigenvalues --- 0.25004 0.25133 0.25509 0.25792 0.26941 Eigenvalues --- 0.27660 0.29239 0.29610 0.30081 0.31072 Eigenvalues --- 0.32419 0.33466 0.33866 0.34441 0.34494 Eigenvalues --- 0.34547 0.34671 0.34766 0.35139 0.35286 Eigenvalues --- 0.35393 0.35430 0.35460 0.35502 0.35532 Eigenvalues --- 0.35697 0.35926 0.36231 0.36381 0.36916 Eigenvalues --- 0.38088 0.39299 0.41423 0.41733 0.42294 Eigenvalues --- 0.43081 0.43267 0.44796 0.45179 0.46104 Eigenvalues --- 0.46672 0.46691 0.46929 0.47195 0.47511 Eigenvalues --- 0.47840 0.48010 0.49153 0.50518 0.51389 Eigenvalues --- 0.53167 0.53499 0.54618 0.58534 0.62113 Eigenvalues --- 0.62666 0.65570 1.22074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.04584886D-03. 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 58 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42149 0.15072 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.42778 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12393562 RMS(Int)= 0.00654799 Iteration 2 RMS(Cart)= 0.01165143 RMS(Int)= 0.00004660 Iteration 3 RMS(Cart)= 0.00010827 RMS(Int)= 0.00001510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29230 -0.00028 -0.00044 0.00000 -0.00044 3.29186 R2 3.23621 -0.00003 -0.00012 0.00000 -0.00011 3.23610 R3 2.57373 -0.00036 -0.00241 0.00000 -0.00241 2.57132 R4 2.54466 0.00118 0.00157 0.00000 0.00157 2.54623 R5 2.66271 0.00110 0.00126 0.00000 0.00126 2.66397 R6 1.83937 0.00068 0.00132 0.00000 0.00132 1.84069 R7 2.56642 0.00025 0.00086 0.00000 0.00085 2.56727 R8 2.55108 -0.00005 -0.00093 0.00000 -0.00094 2.55014 R9 2.73013 0.00123 0.00197 0.00000 0.00197 2.73210 R10 2.50790 -0.00028 -0.00066 0.00000 -0.00066 2.50724 R11 2.56939 -0.00047 -0.00054 0.00000 -0.00053 2.56886 R12 2.49935 0.00056 0.00085 0.00000 0.00085 2.50020 R13 2.47162 -0.00010 -0.00059 0.00000 -0.00060 2.47102 R14 2.60526 0.00005 0.00036 0.00000 0.00036 2.60562 R15 2.21003 -0.00032 -0.00030 0.00000 -0.00030 2.20973 R16 2.04361 0.00004 0.00009 0.00000 0.00009 2.04370 R17 2.04361 -0.00003 0.00060 0.00000 0.00060 2.04421 R18 2.93530 0.00048 -0.00373 0.00000 -0.00373 2.93157 R19 2.06196 0.00058 0.00114 0.00000 0.00114 2.06310 R20 2.06491 0.00016 -0.00015 0.00000 -0.00015 2.06476 R21 2.96310 -0.00097 -0.00560 0.00000 -0.00560 2.95750 R22 2.87213 -0.00062 -0.00010 0.00000 -0.00010 2.87203 R23 2.88548 -0.00001 0.00163 0.00000 0.00163 2.88711 R24 2.83546 -0.00030 -0.00037 0.00000 -0.00037 2.83509 R25 2.06782 0.00040 0.00005 0.00000 0.00005 2.06787 R26 2.06436 -0.00003 0.00024 0.00000 0.00024 2.06460 R27 2.06316 0.00028 0.00051 0.00000 0.00051 2.06368 R28 2.06570 -0.00010 -0.00012 0.00000 -0.00012 2.06558 R29 2.59925 0.00003 -0.00013 0.00000 -0.00012 2.59913 R30 2.04187 -0.00006 -0.00005 0.00000 -0.00005 2.04182 R31 2.76620 0.00002 -0.00031 0.00000 -0.00031 2.76588 R32 2.68901 0.00053 0.00096 0.00000 0.00096 2.68997 R33 2.65450 -0.00040 -0.00054 0.00000 -0.00054 2.65397 R34 2.65434 -0.00075 -0.00119 0.00000 -0.00119 2.65315 R35 2.61359 0.00044 0.00039 0.00000 0.00039 2.61397 R36 2.05068 0.00014 0.00035 0.00000 0.00035 2.05103 R37 2.65575 -0.00060 -0.00094 0.00000 -0.00094 2.65482 R38 2.04978 -0.00005 0.00002 0.00000 0.00002 2.04980 R39 2.65254 -0.00037 -0.00052 0.00000 -0.00052 2.65202 R40 2.61611 0.00039 0.00050 0.00000 0.00050 2.61661 R41 2.05037 -0.00015 -0.00017 0.00000 -0.00017 2.05019 R42 2.04948 -0.00003 -0.00000 0.00000 -0.00000 2.04948 R43 2.63785 -0.00014 -0.00009 0.00000 -0.00009 2.63776 R44 2.63492 -0.00037 0.00152 0.00000 0.00152 2.63645 R45 2.62119 -0.00025 -0.00056 0.00000 -0.00056 2.62063 R46 2.04607 -0.00014 -0.00027 0.00000 -0.00027 2.04579 R47 2.62164 -0.00024 -0.00088 0.00000 -0.00088 2.62076 R48 2.62738 0.00052 0.00064 0.00000 0.00065 2.62803 R49 2.04827 -0.00006 -0.00022 0.00000 -0.00022 2.04805 R50 2.61723 -0.00003 0.00037 0.00000 0.00037 2.61760 R51 2.04817 0.00005 0.00016 0.00000 0.00016 2.04833 A1 1.56062 -0.00016 -0.00035 0.00000 -0.00035 1.56026 A2 1.85545 0.00019 0.00081 0.00000 0.00081 1.85626 A3 1.91552 -0.00012 -0.00047 0.00000 -0.00043 1.91508 A4 2.13313 -0.00180 -0.00831 0.00000 -0.00822 2.12491 A5 2.22712 0.00193 0.01106 0.00000 0.01113 2.23826 A6 1.77556 -0.00003 0.00019 0.00000 0.00017 1.77573 A7 1.77992 -0.00016 -0.00031 0.00000 -0.00030 1.77962 A8 1.95263 0.00022 0.00082 0.00000 0.00081 1.95344 A9 2.02181 0.00035 0.00025 0.00000 0.00026 2.02207 A10 2.11389 -0.00017 -0.00004 0.00000 -0.00004 2.11385 A11 2.14741 -0.00018 -0.00020 0.00000 -0.00020 2.14721 A12 1.93191 -0.00005 0.00034 0.00000 0.00032 1.93223 A13 2.12931 0.00072 0.00539 0.00000 0.00540 2.13471 A14 2.22189 -0.00068 -0.00575 0.00000 -0.00574 2.21615 A15 1.97075 0.00176 -0.00362 0.00000 -0.00360 1.96715 A16 1.86473 0.00001 0.01201 0.00000 0.01200 1.87673 A17 1.90339 -0.00135 -0.01569 0.00000 -0.01569 1.88770 A18 1.93262 -0.00068 0.00076 0.00000 0.00077 1.93338 A19 1.90152 -0.00009 0.00400 0.00000 0.00406 1.90557 A20 1.88891 0.00030 0.00241 0.00000 0.00238 1.89129 A21 1.91906 -0.00035 -0.00350 0.00000 -0.00350 1.91557 A22 1.92296 0.00020 0.00327 0.00000 0.00327 1.92624 A23 1.86360 0.00079 0.00121 0.00000 0.00122 1.86482 A24 1.90125 0.00010 0.00252 0.00000 0.00251 1.90376 A25 1.93253 0.00030 -0.00604 0.00000 -0.00604 1.92650 A26 1.92441 -0.00102 0.00244 0.00000 0.00244 1.92685 A27 1.93796 0.00047 0.00085 0.00000 0.00084 1.93880 A28 1.91475 0.00045 0.00726 0.00000 0.00726 1.92201 A29 1.88090 -0.00049 -0.00039 0.00000 -0.00039 1.88051 A30 1.93115 -0.00082 -0.00536 0.00000 -0.00536 1.92580 A31 1.90614 0.00014 -0.00077 0.00000 -0.00076 1.90538 A32 1.89163 0.00026 -0.00159 0.00000 -0.00158 1.89005 A33 1.92605 0.00012 -0.00073 0.00000 -0.00073 1.92532 A34 1.93116 0.00010 0.00085 0.00000 0.00085 1.93201 A35 1.93113 -0.00010 0.00066 0.00000 0.00066 1.93179 A36 1.89396 -0.00010 -0.00030 0.00000 -0.00030 1.89366 A37 1.89097 -0.00001 -0.00007 0.00000 -0.00007 1.89090 A38 1.88942 -0.00002 -0.00044 0.00000 -0.00044 1.88899 A39 1.98751 0.00008 -0.00002 0.00000 -0.00001 1.98750 A40 2.14851 -0.00033 -0.00372 0.00000 -0.00369 2.14481 A41 2.14693 0.00025 0.00388 0.00000 0.00391 2.15084 A42 1.93057 0.00034 0.00091 0.00000 0.00092 1.93149 A43 2.10183 -0.00018 -0.00024 0.00000 -0.00024 2.10159 A44 2.25059 -0.00016 -0.00064 0.00000 -0.00064 2.24995 A45 1.99340 -0.00048 -0.00136 0.00000 -0.00135 1.99205 A46 2.08643 0.00032 0.00131 0.00000 0.00131 2.08774 A47 2.20334 0.00016 0.00004 0.00000 0.00004 2.20338 A48 2.11574 0.00021 -0.00002 0.00000 -0.00002 2.11572 A49 2.09548 0.00009 0.00088 0.00000 0.00088 2.09636 A50 2.07195 -0.00031 -0.00086 0.00000 -0.00086 2.07110 A51 2.11063 0.00013 0.00042 0.00000 0.00042 2.11105 A52 2.09748 -0.00011 -0.00028 0.00000 -0.00028 2.09720 A53 2.07502 -0.00002 -0.00014 0.00000 -0.00014 2.07489 A54 2.09127 0.00023 0.00071 0.00000 0.00071 2.09198 A55 2.09985 0.00002 0.00021 0.00000 0.00021 2.10005 A56 2.09206 -0.00025 -0.00091 0.00000 -0.00091 2.09114 A57 2.09524 0.00039 0.00085 0.00000 0.00085 2.09609 A58 2.09698 0.00007 0.00054 0.00000 0.00054 2.09753 A59 2.09096 -0.00045 -0.00139 0.00000 -0.00139 2.08957 A60 2.09138 0.00024 0.00086 0.00000 0.00086 2.09224 A61 2.09136 -0.00021 -0.00061 0.00000 -0.00061 2.09075 A62 2.10044 -0.00003 -0.00026 0.00000 -0.00026 2.10019 A63 2.11017 0.00016 0.00026 0.00000 0.00026 2.11042 A64 2.08002 -0.00013 0.00035 0.00000 0.00035 2.08037 A65 2.09299 -0.00004 -0.00061 0.00000 -0.00061 2.09238 A66 2.10650 0.00200 -0.00079 0.00000 -0.00079 2.10571 A67 2.13589 -0.00251 -0.00012 0.00000 -0.00011 2.13578 A68 2.04066 0.00051 0.00080 0.00000 0.00080 2.04146 A69 2.09316 -0.00044 -0.00034 0.00000 -0.00034 2.09282 A70 2.08897 0.00036 0.00036 0.00000 0.00036 2.08933 A71 2.10105 0.00009 -0.00002 0.00000 -0.00002 2.10103 A72 2.07020 -0.00023 -0.00056 0.00000 -0.00056 2.06964 A73 2.07552 -0.00014 -0.00041 0.00000 -0.00041 2.07511 A74 2.13747 0.00037 0.00097 0.00000 0.00097 2.13843 A75 2.06313 -0.00015 -0.00084 0.00000 -0.00084 2.06230 A76 2.09924 0.00019 0.00122 0.00000 0.00122 2.10046 A77 2.12079 -0.00005 -0.00037 0.00000 -0.00037 2.12042 A78 2.07858 -0.00013 0.00129 0.00000 0.00128 2.07987 A79 2.12102 0.00004 -0.00062 0.00000 -0.00062 2.12041 A80 2.08357 0.00009 -0.00066 0.00000 -0.00066 2.08291 A81 2.07551 -0.00097 0.00199 0.00000 0.00200 2.07751 A82 2.05392 0.00114 0.00002 0.00000 0.00002 2.05394 A83 2.15332 -0.00016 -0.00185 0.00000 -0.00185 2.15147 A84 3.14720 -0.00051 -0.00402 0.00000 -0.00402 3.14318 A85 3.14826 -0.00042 -0.00380 0.00000 -0.00380 3.14446 D1 -0.00286 0.00011 0.00234 0.00000 0.00234 -0.00052 D2 -3.12154 -0.00017 -0.01284 0.00000 -0.01287 -3.13440 D3 0.00726 -0.00016 -0.00228 0.00000 -0.00228 0.00498 D4 -3.11476 -0.00006 -0.00414 0.00000 -0.00414 -3.11890 D5 1.23380 -0.00004 0.01334 0.00000 0.01334 1.24714 D6 -0.86196 -0.00007 0.01039 0.00000 0.01039 -0.85158 D7 -2.95188 0.00058 0.00487 0.00000 0.00488 -2.94700 D8 0.00792 0.00020 -0.00029 0.00000 -0.00031 0.00761 D9 3.02812 0.00047 0.02258 0.00000 0.02271 3.05083 D10 -0.01036 -0.00021 0.00063 0.00000 0.00064 -0.00973 D11 -3.13949 -0.00023 0.00240 0.00000 0.00237 -3.13711 D12 -3.02227 -0.00016 -0.02258 0.00000 -0.02250 -3.04477 D13 0.13179 -0.00018 -0.02082 0.00000 -0.02076 0.11103 D14 -1.22576 -0.00031 -0.13099 0.00000 -0.13098 -1.35674 D15 2.92863 -0.00055 -0.13798 0.00000 -0.13797 2.79066 D16 0.89073 -0.00021 -0.13902 0.00000 -0.13906 0.75167 D17 1.77147 -0.00021 -0.10463 0.00000 -0.10461 1.66686 D18 -0.35733 -0.00045 -0.11162 0.00000 -0.11160 -0.46893 D19 -2.39523 -0.00011 -0.11266 0.00000 -0.11269 -2.50792 D20 -0.00330 -0.00013 -0.00013 0.00000 -0.00011 -0.00341 D21 3.12600 -0.00001 0.00192 0.00000 0.00192 3.12792 D22 -0.00259 0.00002 0.00050 0.00000 0.00047 -0.00212 D23 -3.13163 -0.00011 -0.00160 0.00000 -0.00160 -3.13323 D24 0.00762 0.00012 -0.00065 0.00000 -0.00064 0.00698 D25 3.13592 0.00015 -0.00240 0.00000 -0.00238 3.13354 D26 -0.00243 -0.00002 -0.00170 0.00000 -0.00170 -0.00412 D27 3.11628 0.00025 0.01348 0.00000 0.01346 3.12973 D28 0.00829 -0.00011 -0.00013 0.00000 -0.00013 0.00816 D29 -3.13795 -0.00015 -0.00207 0.00000 -0.00207 -3.14003 D30 1.34156 -0.00059 -0.13026 0.00000 -0.13027 1.21130 D31 -2.83273 -0.00051 -0.12683 0.00000 -0.12683 -2.95956 D32 -0.71365 -0.00153 -0.12599 0.00000 -0.12598 -0.83964 D33 -2.85147 0.00013 -0.11680 0.00000 -0.11680 -2.96827 D34 -0.74259 0.00021 -0.11336 0.00000 -0.11336 -0.85595 D35 1.37649 -0.00081 -0.11253 0.00000 -0.11252 1.26398 D36 -0.77599 0.00003 -0.11086 0.00000 -0.11087 -0.88686 D37 1.33290 0.00011 -0.10742 0.00000 -0.10743 1.22547 D38 -2.83121 -0.00091 -0.10658 0.00000 -0.10659 -2.93779 D39 -0.97147 -0.00020 -0.02080 0.00000 -0.02080 -0.99227 D40 1.16865 -0.00061 -0.02202 0.00000 -0.02202 1.14663 D41 -3.05836 -0.00034 -0.02012 0.00000 -0.02012 -3.07849 D42 -3.07796 0.00005 -0.02011 0.00000 -0.02011 -3.09807 D43 -0.93784 -0.00036 -0.02133 0.00000 -0.02133 -0.95918 D44 1.11833 -0.00009 -0.01943 0.00000 -0.01943 1.09890 D45 1.08120 0.00027 -0.01580 0.00000 -0.01579 1.06541 D46 -3.06187 -0.00015 -0.01701 0.00000 -0.01702 -3.07888 D47 -1.00570 0.00013 -0.01512 0.00000 -0.01512 -1.02081 D48 0.05215 -0.00014 -0.02776 0.00000 -0.02776 0.02439 D49 -3.07144 -0.00042 -0.02184 0.00000 -0.02184 -3.09328 D50 2.14098 0.00008 -0.03461 0.00000 -0.03461 2.10637 D51 -0.98261 -0.00020 -0.02869 0.00000 -0.02869 -1.01130 D52 -2.03684 -0.00028 -0.03381 0.00000 -0.03381 -2.07065 D53 1.12276 -0.00055 -0.02789 0.00000 -0.02789 1.09487 D54 1.02342 0.00020 -0.00427 0.00000 -0.00427 1.01916 D55 3.11986 0.00022 -0.00457 0.00000 -0.00457 3.11529 D56 -1.06926 0.00019 -0.00413 0.00000 -0.00413 -1.07339 D57 -1.10718 -0.00013 -0.01037 0.00000 -0.01037 -1.11755 D58 0.98926 -0.00012 -0.01067 0.00000 -0.01067 0.97859 D59 3.08333 -0.00014 -0.01023 0.00000 -0.01023 3.07309 D60 3.09518 -0.00003 -0.00471 0.00000 -0.00471 3.09047 D61 -1.09157 -0.00001 -0.00501 0.00000 -0.00501 -1.09658 D62 1.00250 -0.00004 -0.00458 0.00000 -0.00457 0.99793 D63 2.19118 0.00007 0.04309 0.00000 0.04309 2.23427 D64 -0.92543 -0.00023 0.02653 0.00000 0.02653 -0.89890 D65 -1.94786 0.00043 0.04547 0.00000 0.04547 -1.90239 D66 1.21872 0.00012 0.02891 0.00000 0.02891 1.24763 D67 0.14170 0.00026 0.04039 0.00000 0.04039 0.18209 D68 -2.97491 -0.00004 0.02383 0.00000 0.02383 -2.95108 D69 -0.01032 0.00019 0.00188 0.00000 0.00188 -0.00844 D70 3.13629 0.00023 0.00397 0.00000 0.00397 3.14026 D71 3.10956 0.00008 0.00395 0.00000 0.00395 3.11352 D72 -0.02701 0.00012 0.00605 0.00000 0.00605 -0.02097 D73 3.01380 0.00001 -0.00250 0.00000 -0.00250 3.01130 D74 -0.12471 -0.00008 -0.00484 0.00000 -0.00484 -0.12955 D75 -0.13305 -0.00004 -0.00470 0.00000 -0.00470 -0.13775 D76 3.01163 -0.00012 -0.00705 0.00000 -0.00704 3.00458 D77 3.14087 -0.00007 -0.00268 0.00000 -0.00268 3.13819 D78 -0.01160 -0.00006 -0.00282 0.00000 -0.00282 -0.01442 D79 -0.00376 0.00001 -0.00037 0.00000 -0.00037 -0.00413 D80 3.12695 0.00002 -0.00051 0.00000 -0.00051 3.12645 D81 3.13991 0.00010 0.00328 0.00000 0.00328 -3.13999 D82 -0.00590 0.00003 0.00203 0.00000 0.00203 -0.00387 D83 0.00133 0.00002 0.00100 0.00000 0.00100 0.00233 D84 3.13870 -0.00005 -0.00025 0.00000 -0.00025 3.13845 D85 0.00372 -0.00004 -0.00060 0.00000 -0.00060 0.00312 D86 3.13983 -0.00000 -0.00035 0.00000 -0.00035 3.13949 D87 -3.12714 -0.00004 -0.00046 0.00000 -0.00046 -3.12760 D88 0.00898 -0.00001 -0.00021 0.00000 -0.00021 0.00877 D89 3.13909 0.00005 0.00083 0.00000 0.00083 3.13991 D90 -0.00121 0.00004 0.00096 0.00000 0.00096 -0.00025 D91 0.00295 0.00002 0.00057 0.00000 0.00057 0.00352 D92 -3.13736 0.00001 0.00071 0.00000 0.00071 -3.13665 D93 -3.14148 -0.00003 -0.00021 0.00000 -0.00021 3.14150 D94 0.00145 0.00000 0.00021 0.00000 0.00021 0.00166 D95 -0.00118 -0.00002 -0.00034 0.00000 -0.00034 -0.00152 D96 -3.14143 0.00002 0.00008 0.00000 0.00008 -3.14136 D97 0.00110 -0.00001 -0.00065 0.00000 -0.00065 0.00046 D98 -3.13624 0.00005 0.00061 0.00000 0.00061 -3.13562 D99 3.14135 -0.00005 -0.00106 0.00000 -0.00106 3.14029 D100 0.00401 0.00002 0.00019 0.00000 0.00019 0.00421 D101 -3.13378 0.00001 0.00875 0.00000 0.00875 -3.12502 D102 0.00758 -0.00010 0.00721 0.00000 0.00721 0.01479 D103 -0.00924 0.00024 0.00313 0.00000 0.00313 -0.00611 D104 3.13211 0.00013 0.00159 0.00000 0.00159 3.13370 D105 0.02301 -0.00050 -0.01500 0.00000 -0.01500 0.00801 D106 3.13199 0.00010 -0.00776 0.00000 -0.00775 3.12423 D107 -3.10122 -0.00079 -0.00927 0.00000 -0.00927 -3.11048 D108 0.00776 -0.00019 -0.00202 0.00000 -0.00202 0.00574 D109 -3.14005 -0.00009 -0.00097 0.00000 -0.00097 -3.14102 D110 0.00290 -0.00012 -0.00124 0.00000 -0.00125 0.00166 D111 0.00178 0.00002 0.00058 0.00000 0.00058 0.00236 D112 -3.13845 -0.00001 0.00031 0.00000 0.00031 -3.13814 D113 -3.13475 -0.00011 -0.00221 0.00000 -0.00221 -3.13696 D114 0.00022 0.00003 0.00009 0.00000 0.00009 0.00031 D115 0.00547 -0.00008 -0.00193 0.00000 -0.00193 0.00354 D116 3.14044 0.00006 0.00036 0.00000 0.00036 3.14080 D117 -0.00703 0.00013 0.00304 0.00000 0.00304 -0.00398 D118 3.12870 0.00024 0.00426 0.00000 0.00427 3.13297 D119 3.14128 -0.00001 0.00071 0.00000 0.00071 -3.14120 D120 -0.00618 0.00010 0.00193 0.00000 0.00193 -0.00424 D121 3.10979 0.00056 0.00608 0.00000 0.00609 3.11588 D122 0.00043 0.00000 -0.00110 0.00000 -0.00110 -0.00067 D123 -0.02607 0.00045 0.00489 0.00000 0.00489 -0.02118 D124 -3.13543 -0.00010 -0.00230 0.00000 -0.00230 -3.13772 Item Value Threshold Converged? Maximum Force 0.002511 0.000002 NO RMS Force 0.000451 0.000001 NO Maximum Displacement 0.942593 0.000006 NO RMS Displacement 0.128988 0.000004 NO Predicted change in Energy=-6.155018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.870821 8.169102 6.752974 2 9 0 -1.808811 10.933559 2.978460 3 9 0 2.405957 9.338455 -0.046999 4 8 0 1.185309 8.340506 4.479980 5 7 0 1.072028 11.297619 4.952880 6 7 0 2.356210 11.075782 5.336667 7 7 0 2.197850 12.991070 4.116829 8 7 0 -0.468911 7.293598 6.523742 9 7 0 3.540811 3.920667 12.069854 10 6 0 2.979974 12.121530 4.809728 11 6 0 1.003411 12.432678 4.226232 12 6 0 0.023522 10.336777 5.212986 13 6 0 0.051114 9.138800 4.227757 14 6 0 -1.257060 8.298670 4.407231 15 6 0 -1.249803 7.069622 3.499739 16 6 0 -1.413432 7.887019 5.841417 17 6 0 -2.137514 7.438290 8.117058 18 6 0 -0.856504 7.034228 7.821310 19 6 0 2.790465 4.454015 11.348831 20 6 0 0.075554 6.373808 8.736384 21 6 0 -0.221927 6.232236 10.101615 22 6 0 0.661250 5.603546 10.960767 23 6 0 1.877016 5.100054 10.468766 24 6 0 2.187306 5.238352 9.107112 25 6 0 1.294129 5.867760 8.256619 26 6 0 0.170531 9.633836 2.795796 27 6 0 1.249644 9.250082 1.997910 28 6 0 1.353733 9.726644 0.699755 29 6 0 0.418283 10.586445 0.143857 30 6 0 -0.658617 10.981741 0.930019 31 6 0 -0.759915 10.503344 2.226005 32 1 0 4.044040 12.262508 4.941952 33 1 0 0.071936 12.804013 3.820464 34 1 0 1.017571 7.884542 5.324219 35 1 0 -2.103571 8.938222 4.139233 36 1 0 -2.685973 7.332715 9.041987 37 1 0 -1.150702 6.626915 10.501133 38 1 0 0.421983 5.501537 12.013828 39 1 0 3.125780 4.849744 8.725944 40 1 0 1.531317 5.969779 7.203263 41 1 0 2.002057 8.582412 2.398016 42 1 0 0.534844 10.937956 -0.874690 43 1 0 -1.416861 11.658244 0.552780 44 1 0 -0.929592 10.865790 5.152780 45 1 0 0.147309 9.965531 6.233123 46 1 0 -0.381481 6.443066 3.716736 47 1 0 -2.152870 6.474084 3.649332 48 1 0 -1.205930 7.366114 2.448577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797609 0.000000 3 F 8.686277 5.427893 0.000000 4 O 4.652749 4.235947 4.793686 0.000000 5 N 5.345467 3.511426 5.533216 2.996830 0.000000 6 N 6.146265 4.788400 5.657264 3.096233 1.358539 7 N 7.476099 4.645704 5.542775 4.773349 2.198688 8 N 2.566754 5.254872 7.457945 2.830093 4.568839 9 N 9.350264 12.666987 13.321352 9.093379 10.543511 10 C 7.323230 5.262820 5.626970 4.198297 2.083166 11 C 6.290642 3.422409 5.459107 4.104065 1.349475 12 C 3.930344 2.950713 5.860041 2.423251 1.445765 13 C 3.981801 2.870753 4.884535 1.409713 2.495711 14 C 2.850180 3.047697 5.859950 2.443811 3.836155 15 C 3.797380 3.938811 5.575978 2.916469 5.037706 16 C 1.741979 4.199316 7.167136 2.968605 4.312679 17 C 1.712469 6.223355 9.534442 5.008341 5.933599 18 C 2.546911 6.290061 8.824024 4.127935 5.488500 19 C 8.183760 11.541272 12.404456 8.053723 9.523452 20 C 3.979714 7.582602 9.558646 4.818343 6.289020 21 C 4.688442 8.681013 10.933835 6.166677 7.337704 22 C 6.063261 9.910978 11.754338 7.054515 8.287697 23 C 6.765214 10.184291 11.350116 6.844307 8.335635 24 C 6.302056 9.271716 10.032766 5.660186 7.430761 25 C 4.990384 7.946668 9.068184 4.515453 6.359827 26 C 5.201397 2.374962 3.628479 2.353498 2.869475 27 C 6.384151 3.626254 2.350856 2.644265 3.599417 28 C 7.544154 4.080542 1.347407 4.029870 4.542730 29 C 7.768023 3.621520 2.354730 4.943130 4.905084 30 C 6.834588 2.349761 3.612003 4.793580 4.390709 31 C 5.513444 1.360682 4.067709 3.679969 3.379755 32 H 8.237177 6.314846 6.010244 4.875230 3.124738 33 H 6.224294 2.782944 5.693419 4.647307 2.133488 34 H 4.152338 4.773628 5.735107 0.974052 3.433651 35 H 2.830524 2.327154 6.166082 3.360075 4.038961 36 H 2.444031 7.106465 10.609449 6.067485 6.823770 37 H 4.402936 8.693152 11.457109 6.681887 7.585454 38 H 6.755371 10.775954 12.810996 8.087105 9.158280 39 H 7.132319 9.715790 9.880850 5.829155 7.747839 40 H 4.941518 7.324243 8.042342 3.627166 5.801814 41 H 6.548392 4.515255 2.590913 2.249483 3.842478 42 H 8.800362 4.509933 2.597026 5.986848 5.863318 43 H 7.261578 2.561780 4.511662 5.762081 5.068086 44 H 3.687969 2.346335 6.363674 3.361923 2.057406 45 H 3.550565 3.918714 6.703331 2.606082 2.066056 46 H 4.288911 4.769367 5.506250 2.576364 5.216074 47 H 3.608481 4.522761 6.530727 3.913687 5.946907 48 H 4.684495 3.656625 4.812874 3.285433 5.188195 6 7 8 9 10 6 N 0.000000 7 N 2.276270 0.000000 8 N 4.867790 6.735431 0.000000 9 N 9.896199 12.137806 7.629802 0.000000 10 C 1.326776 1.359384 6.175887 10.967138 0.000000 11 C 2.214565 1.323047 5.818628 11.849689 2.084246 12 C 2.450073 3.602017 3.349853 10.027682 3.476861 13 C 3.208591 4.411435 2.991111 10.045167 4.220615 14 C 4.651014 5.834325 2.472037 10.045012 5.720902 15 C 5.694467 6.879727 3.131222 10.310808 6.717801 16 C 4.963183 6.485899 1.307607 8.892126 6.188496 17 C 6.415254 8.101269 2.311672 7.761549 7.685040 18 C 5.729673 7.650897 1.378834 6.861542 7.047612 19 C 8.954468 11.204211 6.478290 1.169338 10.079017 20 C 6.234423 8.344613 2.457283 5.397956 7.542585 21 C 7.267150 9.346380 3.740143 4.834822 8.540494 22 C 8.027999 10.187057 4.880649 3.514829 9.257207 23 C 7.891603 10.134997 5.087064 2.592807 9.085283 24 C 6.951286 9.219960 4.237137 3.513702 8.153158 25 C 6.064457 8.288312 2.853802 4.835236 7.337082 26 C 3.648620 4.138378 4.447829 11.402071 4.258816 27 C 3.962949 4.402714 5.221534 11.623087 4.375565 28 C 4.932148 4.800562 6.569671 12.952676 5.027127 29 C 5.564196 4.973286 7.234147 14.014712 5.539773 30 C 5.340091 4.727849 6.702845 13.841599 5.439724 31 C 4.440061 4.302600 5.371937 12.598779 4.825031 32 H 2.100688 2.149430 6.896294 10.983922 1.081479 33 H 3.240920 2.154607 6.161567 12.609494 3.146603 34 H 3.460654 5.378427 1.999425 8.220866 4.697637 35 H 5.088483 5.910016 3.326077 10.951240 6.035349 36 H 7.291335 8.951306 3.355361 7.718995 8.540944 37 H 7.665674 9.616371 4.090102 5.638701 8.924425 38 H 8.910551 11.027664 5.843476 3.497052 10.112699 39 H 7.130427 9.401393 4.872774 3.495306 8.260562 40 H 5.498718 7.698627 2.493022 5.649835 6.758081 41 H 3.870141 4.735918 4.978790 10.846385 4.392953 42 H 6.474359 5.647665 8.308169 15.027954 6.300168 43 H 6.120531 5.248333 7.456617 14.734028 6.137458 44 H 3.297637 3.920574 3.853870 10.773353 4.120592 45 H 2.629741 4.223423 2.757429 9.062210 3.833846 46 H 5.619715 7.049069 2.934336 9.566683 6.688719 47 H 6.659920 7.849740 3.430678 10.480607 7.719213 48 H 5.898437 6.782987 4.141911 11.268169 6.760977 11 12 13 14 15 11 C 0.000000 12 C 2.515286 0.000000 13 C 3.428776 1.551318 0.000000 14 C 4.715137 2.538310 1.565040 0.000000 15 C 5.862348 3.902675 2.550272 1.527793 0.000000 16 C 5.395643 2.908793 2.513115 1.500266 2.485632 17 C 7.067379 4.637341 4.775823 3.908743 4.716310 18 C 6.747380 4.299376 4.262231 3.662676 4.339575 19 C 10.843618 8.939320 8.953265 8.907842 9.207248 20 C 7.610012 5.303033 5.288997 4.921638 5.446391 21 C 8.629430 6.387973 6.559336 6.145541 6.733685 22 C 9.597296 7.473096 7.629136 7.341148 7.840182 23 C 9.669529 7.647348 7.654775 7.536298 7.888189 24 C 8.773991 6.770533 6.601888 6.581648 6.827145 25 C 7.708871 5.554301 5.336340 5.218782 5.526660 26 C 3.251670 2.521616 1.519813 2.533260 3.014643 27 C 3.892938 3.608462 2.533984 3.604661 3.641034 28 C 4.458854 4.744574 3.806465 4.754023 4.655972 29 C 4.518488 5.090603 4.348416 5.120258 5.139309 30 C 3.966431 4.384644 3.843855 4.432607 4.717800 31 C 3.291285 3.092504 2.554753 3.140938 3.694974 32 H 3.128361 4.466147 5.119677 6.640754 7.554523 33 H 1.081750 2.833499 3.687832 4.733777 5.893479 34 H 4.678816 2.648389 1.925988 2.487231 3.022218 35 H 4.676764 2.762866 2.165810 1.094272 2.151636 36 H 7.925444 5.570188 5.824980 4.945283 5.731345 37 H 8.815978 6.565544 6.863612 6.319946 7.016076 38 H 10.441523 8.354026 8.601751 8.276681 8.817225 39 H 9.069330 7.216122 6.934210 7.053770 7.168459 40 H 7.135157 5.030439 4.592094 4.584384 4.760291 41 H 4.377695 3.862183 2.731978 3.839180 3.751922 42 H 5.336024 6.138621 5.431935 6.170530 6.106112 43 H 4.466734 5.053563 4.691269 5.115571 5.455999 44 H 2.655208 1.091745 2.190878 2.693174 4.152827 45 H 3.293529 1.092623 2.171229 2.843337 4.220142 46 H 6.168709 4.190917 2.777636 2.164876 1.092540 47 H 6.767552 4.701287 3.506113 2.169331 1.092051 48 H 5.806145 4.240089 2.808569 2.169931 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.429855 0.000000 18 C 2.226522 1.375398 0.000000 19 C 7.732392 6.605697 5.692213 0.000000 20 C 3.589947 2.532658 1.463642 4.228620 0.000000 21 C 4.723059 3.010400 2.499134 3.713774 1.404420 22 C 5.977149 4.391589 3.769167 2.450626 2.425742 23 C 6.325076 5.207142 4.268745 1.423471 2.805149 24 C 5.535840 4.952171 3.760749 2.450365 2.426148 25 C 4.152288 3.776535 2.485028 3.714764 1.403988 26 C 3.851767 6.201880 5.750526 10.336779 6.776975 27 C 4.870571 7.224915 6.577070 10.621493 7.420139 28 C 6.121937 8.511272 7.927850 11.969446 8.801287 29 C 6.565384 8.945105 8.554917 12.991743 9.575765 30 C 5.853962 8.148417 7.944300 12.769456 9.094580 31 C 4.510371 6.782097 6.584188 11.507630 7.754748 32 H 7.052514 8.459668 7.722756 10.178021 8.051297 33 H 5.519728 7.220344 7.082315 11.566727 8.094060 34 H 2.485412 4.237175 3.235839 7.155950 3.848712 35 H 2.116305 4.251358 4.328748 9.799898 5.697245 36 H 3.488591 1.080485 2.219483 6.603016 2.939206 37 H 4.834236 2.704799 2.726519 4.579616 2.163817 38 H 6.867163 5.048450 4.643369 2.673804 3.409180 39 H 6.176568 5.896913 4.631298 2.673682 3.409804 40 H 3.768552 4.056090 2.686396 4.590069 2.152428 41 H 4.899607 7.152098 6.323003 9.888496 6.983141 42 H 7.629553 10.012027 9.633035 14.019408 10.649654 43 H 6.495523 8.691700 8.632905 13.643945 9.855148 44 H 3.095383 4.689751 4.669824 9.661300 5.833561 45 H 2.628604 3.893144 3.481741 7.970794 4.378577 46 H 2.768428 4.841173 4.174044 8.500966 5.040886 47 H 2.710791 4.570613 4.404512 9.370140 5.554640 48 H 3.438861 5.744975 5.394304 10.181652 6.493335 21 22 23 24 25 21 C 0.000000 22 C 1.383255 0.000000 23 C 2.412923 1.404868 0.000000 24 C 2.789488 2.428631 1.403391 0.000000 25 C 2.415632 2.789760 2.413032 1.384651 0.000000 26 C 8.068451 9.118706 9.074235 7.951124 6.728030 27 C 8.771714 9.694134 9.453662 8.216687 7.114318 28 C 10.153255 11.080065 10.821864 9.566779 8.485325 29 C 10.886963 11.911921 11.782704 10.586382 9.426028 30 C 10.337634 11.457877 11.489620 10.389930 9.145769 31 C 8.975358 10.115523 10.202552 9.151825 7.878836 32 H 9.010261 9.592246 9.302818 8.374652 7.709853 33 H 9.095464 10.157654 10.334854 9.469037 8.323751 34 H 5.204805 6.091025 5.912562 4.762445 3.569715 35 H 6.812705 8.080695 8.404736 7.535283 6.158326 36 H 2.899206 4.227961 5.276490 5.304663 4.313248 37 H 1.085361 2.131131 3.391080 3.874751 3.404608 38 H 2.145949 1.084708 2.159983 3.410956 3.874451 39 H 3.874390 3.411240 2.158587 1.084915 2.147456 40 H 3.397528 3.874272 3.396975 2.142417 1.084540 41 H 8.355530 9.164722 8.790874 7.498602 6.495671 42 H 11.966444 12.982679 12.827959 11.612601 10.472068 43 H 11.047610 12.219006 12.336379 11.286347 10.011409 44 H 6.816273 7.997168 8.329493 7.551149 6.289599 45 H 5.388791 6.453036 6.678729 5.896408 4.711843 46 H 6.390351 7.366686 7.245301 6.091482 4.873313 47 H 6.739361 7.882525 8.039441 7.081774 5.785890 48 H 7.798907 8.891029 8.886114 7.770297 6.498363 26 27 28 29 30 26 C 0.000000 27 C 1.395842 0.000000 28 C 2.408728 1.386778 0.000000 29 C 2.828714 2.431982 1.386848 0.000000 30 C 2.446520 2.789354 2.382823 1.390692 0.000000 31 C 1.395148 2.379290 2.720333 2.393824 1.385173 32 H 5.149756 5.054774 5.627130 6.243158 6.312762 33 H 3.333120 4.164027 4.566402 4.307552 3.494146 34 H 3.189111 3.603177 4.989189 5.873293 5.631273 35 H 2.731344 3.990811 4.940098 5.003940 4.069756 36 H 7.243595 8.293636 9.573033 9.969949 9.123025 37 H 8.376123 9.216694 10.580526 11.198783 10.526769 38 H 10.105010 10.726379 12.113130 12.913268 12.411734 39 H 8.172374 8.255259 9.557407 10.672043 10.616002 40 H 5.890909 6.159174 7.512735 8.508093 8.322810 41 H 2.149002 1.082586 2.147948 3.406716 3.871819 42 H 3.912278 3.407593 2.148659 1.083783 2.164080 43 H 3.413087 3.872712 3.380661 2.164192 1.083928 44 H 2.878082 4.160864 5.132316 5.194623 4.233035 45 H 3.453373 4.434415 5.668394 6.126836 5.459406 46 H 3.366580 3.673456 4.784876 5.529257 5.333121 47 H 4.013820 4.691531 5.619201 5.984204 5.472333 48 H 2.675401 3.127665 3.896455 4.280226 3.959587 31 32 33 34 35 31 C 0.000000 32 H 5.792152 0.000000 33 H 2.920164 4.162761 0.000000 34 H 4.429053 5.335938 5.230363 0.000000 35 H 2.813442 7.034796 4.447334 3.500851 0.000000 36 H 7.760167 9.295495 8.050184 5.276604 5.191709 37 H 9.146429 9.468355 9.180562 5.751823 6.835486 38 H 11.055154 10.432711 10.980887 7.126311 8.955360 39 H 9.450452 8.373224 9.831587 5.022577 8.068438 40 H 7.111684 7.143231 7.764011 2.731494 5.604672 41 H 3.368688 4.917766 4.854961 3.165265 4.473770 42 H 3.388155 6.921143 5.073552 6.926964 6.008293 43 H 2.136598 7.032169 3.769226 6.552397 4.553321 44 H 2.954010 5.170328 2.556332 3.564923 2.474070 45 H 4.143585 4.704013 3.726068 2.431868 3.241327 46 H 4.341815 7.412982 6.377931 2.572780 3.061030 47 H 4.494566 8.577787 6.711710 3.853094 2.512849 48 H 3.176583 7.599592 5.752023 3.671790 2.477015 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673804 2.455211 0.000000 39 H 6.327836 4.959630 4.306452 0.000000 40 H 4.798337 4.301279 4.958972 2.472924 0.000000 41 H 8.226890 8.912035 10.220189 7.432244 5.489795 42 H 11.032312 12.281510 13.988612 11.659822 9.535673 43 H 9.611840 11.151450 13.139330 11.566844 9.234679 44 H 5.540164 6.828017 8.813395 8.087419 5.850767 45 H 4.780055 5.571992 7.308846 6.423140 4.338512 46 H 5.870303 6.830339 8.388906 6.319154 4.004830 47 H 5.486545 6.926389 8.805708 7.501641 5.143732 48 H 6.757566 8.086601 9.880323 8.031263 5.661211 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.955264 2.523021 0.000000 44 H 4.625701 6.203240 4.693124 0.000000 45 H 4.478969 7.184484 6.130106 1.771249 0.000000 46 H 3.463680 6.490369 6.187142 4.682215 4.361145 47 H 4.824340 6.900488 6.083244 4.800401 4.914978 48 H 3.431198 5.180005 4.696905 4.431344 4.786546 46 47 48 46 H 0.000000 47 H 1.772943 0.000000 48 H 1.771995 1.770374 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): 0.2417745 0.0696149 0.0647496 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 3124.9319912344 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.027434 -0.003833 -0.002369 Rot= 0.999999 -0.000286 -0.000374 -0.001135 Ang= -0.14 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= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2723 370. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1277 227. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28957319 A.U. after 12 cycles NFock= 12 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 -0.000082515 -0.000077694 -0.000059174 2 9 0.000175372 -0.000137100 -0.000046522 3 9 0.000415671 -0.000172779 -0.000280037 4 8 0.000314566 -0.000167240 0.000013708 5 7 0.000040859 0.000842908 0.000299068 6 7 0.000165375 -0.000318709 -0.000004194 7 7 0.000266968 0.000225999 -0.000135123 8 7 -0.000101875 0.000184873 -0.000013060 9 7 0.000006244 0.000094556 0.000076463 10 6 -0.000345541 0.000009376 0.000001983 11 6 -0.000104083 -0.000538754 0.000034661 12 6 -0.000110268 -0.000459849 -0.000160053 13 6 -0.000415882 0.000207698 -0.000304963 14 6 0.000164461 0.000125713 -0.000031217 15 6 0.000019232 0.000033729 0.000090512 16 6 0.000273170 -0.000004113 -0.000000158 17 6 -0.000030363 0.000010091 -0.000228278 18 6 0.000139206 -0.000136005 0.000143532 19 6 0.000092278 -0.000234264 -0.000097070 20 6 0.000078437 -0.000024069 -0.000045919 21 6 0.000001796 0.000027907 -0.000181602 22 6 0.000222346 -0.000083947 -0.000036631 23 6 -0.000157612 0.000125803 0.000112036 24 6 0.000081142 -0.000052405 0.000119441 25 6 -0.000267542 0.000129960 0.000067752 26 6 -0.000028016 -0.000118145 0.000019836 27 6 0.000078404 -0.000057828 -0.000072096 28 6 -0.000677619 0.000293064 0.000466970 29 6 0.000286808 -0.000107298 -0.000169474 30 6 -0.000033050 -0.000034890 0.000089157 31 6 -0.000261412 0.000080709 0.000105896 32 1 -0.000001805 0.000016814 -0.000006618 33 1 -0.000026509 0.000128704 -0.000007631 34 1 -0.000065628 -0.000108964 0.000217157 35 1 -0.000018830 0.000197861 -0.000001985 36 1 0.000024279 0.000047778 -0.000011780 37 1 -0.000019016 -0.000003872 -0.000004769 38 1 0.000035720 -0.000003595 -0.000028122 39 1 -0.000057029 0.000007992 0.000037215 40 1 -0.000007812 -0.000009538 0.000006622 41 1 0.000007483 0.000017895 -0.000054255 42 1 -0.000050346 0.000021010 0.000020025 43 1 0.000008639 0.000011591 -0.000023418 44 1 -0.000003661 0.000026549 0.000064901 45 1 0.000095249 0.000045557 -0.000001767 46 1 -0.000041441 -0.000043565 -0.000015421 47 1 -0.000080383 -0.000045304 -0.000007815 48 1 -0.000005465 0.000025792 0.000042219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842908 RMS 0.000173826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531313 RMS 0.000093238 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -4.16D-04 DEPred=-6.16D-04 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.6990D-01 1.4560D+00 Trust test= 6.76D-01 RLast= 4.85D-01 DXMaxT set to 2.70D-01 ITU= 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00256 0.00286 0.00386 0.00739 0.00932 Eigenvalues --- 0.01027 0.01217 0.01362 0.01502 0.01620 Eigenvalues --- 0.01811 0.01825 0.01935 0.02027 0.02048 Eigenvalues --- 0.02113 0.02121 0.02133 0.02157 0.02170 Eigenvalues --- 0.02175 0.02179 0.02201 0.02208 0.02219 Eigenvalues --- 0.02230 0.02237 0.02245 0.02256 0.02257 Eigenvalues --- 0.02384 0.02412 0.02456 0.02508 0.02652 Eigenvalues --- 0.03176 0.03876 0.04486 0.04798 0.04994 Eigenvalues --- 0.05545 0.05581 0.05624 0.05900 0.06591 Eigenvalues --- 0.06695 0.07469 0.07893 0.09666 0.12713 Eigenvalues --- 0.14889 0.15719 0.15972 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16011 0.16031 0.16126 0.16212 0.16868 Eigenvalues --- 0.17985 0.19048 0.20518 0.22040 0.22396 Eigenvalues --- 0.22562 0.22828 0.23500 0.23552 0.23788 Eigenvalues --- 0.23963 0.24623 0.24862 0.24968 0.24994 Eigenvalues --- 0.25011 0.25129 0.25429 0.25791 0.27133 Eigenvalues --- 0.29233 0.29537 0.30024 0.30863 0.31107 Eigenvalues --- 0.32512 0.33536 0.33823 0.34466 0.34512 Eigenvalues --- 0.34526 0.34562 0.34834 0.35102 0.35268 Eigenvalues --- 0.35394 0.35419 0.35441 0.35487 0.35529 Eigenvalues --- 0.35738 0.35910 0.35994 0.36524 0.37181 Eigenvalues --- 0.38100 0.39317 0.41419 0.41622 0.42286 Eigenvalues --- 0.42998 0.43782 0.44949 0.45267 0.45876 Eigenvalues --- 0.46683 0.46840 0.46985 0.47192 0.47542 Eigenvalues --- 0.47919 0.48021 0.48908 0.49907 0.51406 Eigenvalues --- 0.53085 0.53489 0.54140 0.57844 0.60309 Eigenvalues --- 0.62734 0.66862 1.21918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.58227199D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.08716 0.23575 0.86563 0.69446 -0.20095 RFO-DIIS coefs: -0.09983 -0.29337 -0.47400 0.19884 0.16064 Iteration 1 RMS(Cart)= 0.05189622 RMS(Int)= 0.00096996 Iteration 2 RMS(Cart)= 0.00152092 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29186 -0.00007 0.00054 0.00013 0.00067 3.29253 R2 3.23610 -0.00008 -0.00060 0.00013 -0.00047 3.23563 R3 2.57132 -0.00021 -0.00124 -0.00005 -0.00129 2.57003 R4 2.54623 0.00053 0.00158 -0.00010 0.00147 2.54770 R5 2.66397 0.00040 0.00107 -0.00008 0.00100 2.66497 R6 1.84069 0.00025 0.00075 -0.00009 0.00067 1.84136 R7 2.56727 0.00002 0.00064 0.00000 0.00064 2.56791 R8 2.55014 -0.00018 -0.00047 -0.00008 -0.00056 2.54958 R9 2.73210 0.00021 0.00164 -0.00021 0.00143 2.73353 R10 2.50724 0.00002 -0.00032 -0.00009 -0.00040 2.50684 R11 2.56886 -0.00003 -0.00024 0.00013 -0.00010 2.56876 R12 2.50020 0.00015 0.00080 -0.00000 0.00080 2.50099 R13 2.47102 -0.00004 -0.00043 -0.00003 -0.00046 2.47056 R14 2.60562 0.00005 0.00038 -0.00005 0.00033 2.60595 R15 2.20973 0.00001 -0.00002 0.00002 0.00001 2.20974 R16 2.04370 -0.00000 0.00005 -0.00002 0.00003 2.04373 R17 2.04421 0.00007 0.00021 -0.00010 0.00011 2.04432 R18 2.93157 0.00004 -0.00032 -0.00037 -0.00069 2.93087 R19 2.06310 0.00001 0.00033 0.00002 0.00035 2.06345 R20 2.06476 -0.00001 -0.00015 -0.00004 -0.00019 2.06456 R21 2.95750 -0.00037 -0.00199 0.00005 -0.00194 2.95555 R22 2.87203 -0.00012 -0.00056 -0.00005 -0.00061 2.87143 R23 2.88711 -0.00004 0.00020 0.00011 0.00031 2.88742 R24 2.83509 -0.00016 -0.00025 0.00017 -0.00008 2.83501 R25 2.06787 0.00013 -0.00004 0.00001 -0.00003 2.06784 R26 2.06460 -0.00001 0.00004 0.00005 0.00010 2.06470 R27 2.06368 0.00009 0.00035 -0.00008 0.00027 2.06395 R28 2.06558 -0.00003 -0.00005 0.00001 -0.00004 2.06554 R29 2.59913 0.00003 -0.00004 -0.00001 -0.00005 2.59908 R30 2.04182 -0.00003 -0.00004 -0.00000 -0.00004 2.04178 R31 2.76588 0.00002 -0.00018 0.00003 -0.00015 2.76573 R32 2.68997 0.00011 0.00034 -0.00010 0.00024 2.69021 R33 2.65397 -0.00009 -0.00018 0.00007 -0.00011 2.65386 R34 2.65315 -0.00022 -0.00062 0.00016 -0.00047 2.65269 R35 2.61397 0.00016 0.00033 -0.00004 0.00028 2.61426 R36 2.05103 0.00002 0.00008 -0.00004 0.00005 2.05108 R37 2.65482 -0.00020 -0.00050 0.00011 -0.00038 2.65443 R38 2.04980 -0.00003 -0.00008 0.00001 -0.00008 2.04972 R39 2.65202 -0.00009 -0.00019 0.00006 -0.00013 2.65189 R40 2.61661 0.00016 0.00031 -0.00005 0.00026 2.61687 R41 2.05019 -0.00007 -0.00021 0.00004 -0.00017 2.05002 R42 2.04948 -0.00001 -0.00002 -0.00000 -0.00002 2.04946 R43 2.63776 0.00000 -0.00006 0.00006 0.00000 2.63776 R44 2.63645 -0.00004 0.00083 -0.00022 0.00060 2.63705 R45 2.62063 -0.00012 -0.00045 0.00006 -0.00039 2.62024 R46 2.04579 -0.00002 0.00005 -0.00010 -0.00004 2.04575 R47 2.62076 -0.00015 -0.00053 0.00008 -0.00046 2.62031 R48 2.62803 0.00011 0.00040 -0.00006 0.00034 2.62837 R49 2.04805 -0.00002 -0.00012 0.00002 -0.00010 2.04796 R50 2.61760 0.00002 0.00017 0.00001 0.00017 2.61777 R51 2.04833 0.00001 0.00002 -0.00002 0.00000 2.04833 A1 1.56026 -0.00008 -0.00023 0.00001 -0.00022 1.56004 A2 1.85626 -0.00004 -0.00069 0.00029 -0.00039 1.85587 A3 1.91508 0.00014 -0.00011 0.00005 -0.00005 1.91504 A4 2.12491 -0.00009 -0.00484 0.00020 -0.00459 2.12031 A5 2.23826 -0.00005 0.00482 -0.00005 0.00480 2.24306 A6 1.77573 -0.00020 -0.00009 -0.00004 -0.00014 1.77559 A7 1.77962 -0.00018 -0.00031 -0.00007 -0.00038 1.77924 A8 1.95344 0.00001 0.00032 0.00009 0.00040 1.95385 A9 2.02207 0.00021 0.00038 0.00004 0.00042 2.02249 A10 2.11385 -0.00009 0.00001 -0.00007 -0.00007 2.11378 A11 2.14721 -0.00012 -0.00039 0.00005 -0.00034 2.14687 A12 1.93223 0.00003 0.00012 0.00002 0.00013 1.93235 A13 2.13471 0.00008 0.00271 -0.00044 0.00228 2.13698 A14 2.21615 -0.00011 -0.00284 0.00040 -0.00244 2.21371 A15 1.96715 0.00030 0.00126 -0.00115 0.00012 1.96727 A16 1.87673 -0.00015 0.00447 -0.00040 0.00406 1.88079 A17 1.88770 -0.00011 -0.00673 0.00043 -0.00631 1.88139 A18 1.93338 -0.00002 -0.00056 0.00026 -0.00028 1.93310 A19 1.90557 -0.00006 0.00146 0.00051 0.00200 1.90757 A20 1.89129 0.00003 -0.00013 0.00040 0.00026 1.89155 A21 1.91557 -0.00006 0.00014 0.00011 0.00025 1.91582 A22 1.92624 0.00009 0.00078 -0.00013 0.00066 1.92689 A23 1.86482 0.00005 0.00014 0.00047 0.00062 1.86544 A24 1.90376 -0.00013 -0.00099 0.00089 -0.00010 1.90366 A25 1.92650 0.00019 -0.00094 -0.00118 -0.00212 1.92437 A26 1.92685 -0.00014 0.00089 -0.00019 0.00069 1.92754 A27 1.93880 0.00014 0.00137 -0.00062 0.00075 1.93955 A28 1.92201 0.00003 0.00355 0.00007 0.00361 1.92562 A29 1.88051 -0.00010 -0.00086 0.00054 -0.00032 1.88020 A30 1.92580 -0.00012 -0.00202 -0.00022 -0.00224 1.92356 A31 1.90538 0.00001 -0.00062 -0.00013 -0.00074 1.90463 A32 1.89005 0.00005 -0.00152 0.00040 -0.00111 1.88894 A33 1.92532 0.00009 0.00049 -0.00017 0.00032 1.92565 A34 1.93201 0.00001 0.00011 -0.00002 0.00009 1.93210 A35 1.93179 -0.00007 -0.00025 0.00019 -0.00006 1.93173 A36 1.89366 -0.00004 -0.00010 -0.00001 -0.00011 1.89355 A37 1.89090 0.00000 0.00028 -0.00002 0.00025 1.89115 A38 1.88899 0.00001 -0.00054 0.00003 -0.00050 1.88848 A39 1.98750 0.00008 -0.00009 -0.00008 -0.00016 1.98734 A40 2.14481 -0.00027 -0.00376 0.00030 -0.00345 2.14136 A41 2.15084 0.00019 0.00383 -0.00021 0.00363 2.15448 A42 1.93149 0.00014 0.00065 -0.00005 0.00059 1.93208 A43 2.10159 -0.00008 -0.00014 0.00011 -0.00004 2.10155 A44 2.24995 -0.00006 -0.00047 -0.00006 -0.00053 2.24942 A45 1.99205 -0.00015 -0.00065 0.00003 -0.00061 1.99143 A46 2.08774 0.00015 0.00080 -0.00015 0.00065 2.08839 A47 2.20338 0.00000 -0.00017 0.00011 -0.00005 2.20332 A48 2.11572 0.00003 0.00009 -0.00002 0.00007 2.11579 A49 2.09636 0.00007 0.00034 -0.00005 0.00028 2.09665 A50 2.07110 -0.00010 -0.00043 0.00008 -0.00035 2.07075 A51 2.11105 0.00005 0.00018 -0.00005 0.00013 2.11118 A52 2.09720 -0.00003 -0.00004 0.00001 -0.00003 2.09717 A53 2.07489 -0.00001 -0.00014 0.00004 -0.00010 2.07479 A54 2.09198 0.00005 0.00025 -0.00006 0.00019 2.09217 A55 2.10005 0.00000 -0.00000 -0.00004 -0.00004 2.10001 A56 2.09114 -0.00005 -0.00024 0.00009 -0.00015 2.09099 A57 2.09609 0.00010 0.00032 -0.00008 0.00025 2.09633 A58 2.09753 0.00001 0.00014 -0.00006 0.00007 2.09760 A59 2.08957 -0.00010 -0.00046 0.00014 -0.00032 2.08925 A60 2.09224 0.00005 0.00018 -0.00009 0.00009 2.09233 A61 2.09075 -0.00004 -0.00005 0.00010 0.00004 2.09080 A62 2.10019 -0.00000 -0.00013 -0.00000 -0.00013 2.10005 A63 2.11042 0.00005 0.00028 -0.00002 0.00026 2.11069 A64 2.08037 -0.00003 0.00014 0.00004 0.00018 2.08055 A65 2.09238 -0.00003 -0.00043 -0.00002 -0.00045 2.09193 A66 2.10571 0.00014 -0.00040 0.00063 0.00024 2.10595 A67 2.13578 -0.00016 0.00006 -0.00066 -0.00059 2.13519 A68 2.04146 0.00003 0.00033 0.00002 0.00035 2.04181 A69 2.09282 -0.00006 -0.00033 -0.00002 -0.00035 2.09247 A70 2.08933 0.00008 0.00044 0.00013 0.00057 2.08990 A71 2.10103 -0.00002 -0.00012 -0.00011 -0.00023 2.10081 A72 2.06964 -0.00010 -0.00058 0.00004 -0.00054 2.06909 A73 2.07511 -0.00004 -0.00019 0.00003 -0.00016 2.07495 A74 2.13843 0.00014 0.00077 -0.00007 0.00070 2.13914 A75 2.06230 -0.00009 -0.00048 0.00003 -0.00045 2.06185 A76 2.10046 0.00010 0.00083 -0.00004 0.00079 2.10125 A77 2.12042 -0.00001 -0.00035 0.00001 -0.00034 2.12008 A78 2.07987 0.00001 0.00043 -0.00003 0.00040 2.08027 A79 2.12041 -0.00003 -0.00050 0.00006 -0.00044 2.11996 A80 2.08291 0.00002 0.00007 -0.00003 0.00004 2.08295 A81 2.07751 -0.00011 0.00062 -0.00031 0.00031 2.07782 A82 2.05394 0.00014 0.00016 0.00024 0.00040 2.05435 A83 2.15147 -0.00003 -0.00071 0.00006 -0.00065 2.15083 A84 3.14318 -0.00016 -0.00141 0.00111 -0.00030 3.14288 A85 3.14446 -0.00018 -0.00095 -0.00137 -0.00232 3.14214 D1 -0.00052 -0.00000 -0.00022 0.00066 0.00044 -0.00008 D2 -3.13440 -0.00006 -0.00952 -0.00053 -0.01006 3.13872 D3 0.00498 -0.00001 0.00017 -0.00044 -0.00028 0.00470 D4 -3.11890 -0.00002 -0.00175 -0.00000 -0.00176 -3.12066 D5 1.24714 -0.00012 -0.00373 0.00022 -0.00351 1.24363 D6 -0.85158 0.00002 -0.00309 -0.00088 -0.00397 -0.85555 D7 -2.94700 0.00010 -0.00469 -0.00086 -0.00555 -2.95255 D8 0.00761 0.00006 0.00042 0.00155 0.00197 0.00958 D9 3.05083 -0.00004 0.00043 0.00342 0.00391 3.05474 D10 -0.00973 -0.00005 -0.00079 -0.00085 -0.00164 -0.01137 D11 -3.13711 -0.00001 0.00035 0.00059 0.00094 -3.13618 D12 -3.04477 0.00006 -0.00019 -0.00290 -0.00305 -3.04782 D13 0.11103 0.00010 0.00096 -0.00145 -0.00047 0.11056 D14 -1.35674 0.00007 -0.04039 -0.00097 -0.04136 -1.39810 D15 2.79066 0.00001 -0.04364 -0.00029 -0.04392 2.74674 D16 0.75167 0.00011 -0.04228 -0.00077 -0.04307 0.70860 D17 1.66686 -0.00004 -0.04076 0.00128 -0.03947 1.62739 D18 -0.46893 -0.00010 -0.04400 0.00196 -0.04203 -0.51096 D19 -2.50792 0.00000 -0.04264 0.00148 -0.04118 -2.54910 D20 -0.00341 -0.00005 0.00007 -0.00184 -0.00176 -0.00517 D21 3.12792 -0.00002 0.00004 -0.00039 -0.00035 3.12757 D22 -0.00212 0.00003 -0.00052 0.00137 0.00084 -0.00127 D23 -3.13323 -0.00001 -0.00049 -0.00011 -0.00060 -3.13383 D24 0.00698 0.00001 0.00076 -0.00025 0.00051 0.00749 D25 3.13354 -0.00002 -0.00038 -0.00179 -0.00216 3.13139 D26 -0.00412 0.00001 0.00021 -0.00068 -0.00047 -0.00459 D27 3.12973 0.00007 0.00959 0.00052 0.01009 3.13982 D28 0.00816 -0.00002 -0.00008 0.00033 0.00025 0.00841 D29 -3.14003 -0.00002 -0.00240 0.00043 -0.00196 3.14120 D30 1.21130 0.00011 -0.04992 0.00037 -0.04955 1.16175 D31 -2.95956 0.00010 -0.04950 0.00085 -0.04865 -3.00821 D32 -0.83964 -0.00003 -0.04963 0.00044 -0.04919 -0.88883 D33 -2.96827 0.00010 -0.04370 -0.00075 -0.04445 -3.01272 D34 -0.85595 0.00010 -0.04327 -0.00027 -0.04354 -0.89949 D35 1.26398 -0.00004 -0.04341 -0.00068 -0.04409 1.21989 D36 -0.88686 0.00010 -0.04327 0.00023 -0.04304 -0.92990 D37 1.22547 0.00009 -0.04284 0.00071 -0.04214 1.18333 D38 -2.93779 -0.00005 -0.04298 0.00030 -0.04268 -2.98048 D39 -0.99227 -0.00003 -0.01304 0.00051 -0.01253 -1.00480 D40 1.14663 -0.00008 -0.01221 -0.00015 -0.01236 1.13426 D41 -3.07849 -0.00006 -0.01256 0.00069 -0.01187 -3.09036 D42 -3.09807 0.00007 -0.01307 -0.00012 -0.01319 -3.11126 D43 -0.95918 0.00002 -0.01224 -0.00078 -0.01302 -0.97220 D44 1.09890 0.00003 -0.01259 0.00006 -0.01253 1.08636 D45 1.06541 0.00000 -0.01183 0.00089 -0.01094 1.05447 D46 -3.07888 -0.00004 -0.01100 0.00023 -0.01077 -3.08965 D47 -1.02081 -0.00003 -0.01134 0.00107 -0.01027 -1.03109 D48 0.02439 -0.00003 -0.01310 0.00025 -0.01285 0.01153 D49 -3.09328 -0.00004 -0.01279 0.00024 -0.01255 -3.10583 D50 2.10637 0.00004 -0.01336 0.00000 -0.01336 2.09301 D51 -1.01130 0.00003 -0.01306 0.00000 -0.01306 -1.02435 D52 -2.07065 -0.00009 -0.01464 0.00022 -0.01441 -2.08506 D53 1.09487 -0.00010 -0.01433 0.00022 -0.01411 1.08077 D54 1.01916 0.00004 0.00297 -0.00090 0.00207 1.02123 D55 3.11529 0.00005 0.00323 -0.00103 0.00221 3.11749 D56 -1.07339 0.00002 0.00247 -0.00088 0.00159 -1.07180 D57 -1.11755 -0.00001 -0.00107 -0.00040 -0.00148 -1.11903 D58 0.97859 0.00001 -0.00081 -0.00054 -0.00135 0.97724 D59 3.07309 -0.00002 -0.00158 -0.00039 -0.00196 3.07113 D60 3.09047 0.00000 0.00236 -0.00069 0.00167 3.09214 D61 -1.09658 0.00002 0.00262 -0.00082 0.00181 -1.09477 D62 0.99793 -0.00001 0.00186 -0.00067 0.00119 0.99912 D63 2.23427 0.00004 0.03167 0.00235 0.03402 2.26829 D64 -0.89890 -0.00003 0.02148 0.00105 0.02253 -0.87637 D65 -1.90239 0.00015 0.03444 0.00146 0.03591 -1.86648 D66 1.24763 0.00008 0.02425 0.00016 0.02442 1.27205 D67 0.18209 0.00012 0.03159 0.00143 0.03302 0.21511 D68 -2.95108 0.00005 0.02140 0.00012 0.02152 -2.92955 D69 -0.00844 0.00002 -0.00009 0.00017 0.00008 -0.00835 D70 3.14026 0.00002 0.00240 0.00006 0.00246 -3.14046 D71 3.11352 0.00003 0.00205 -0.00032 0.00173 3.11525 D72 -0.02097 0.00003 0.00453 -0.00043 0.00411 -0.01686 D73 3.01130 0.00000 -0.00246 -0.00079 -0.00325 3.00805 D74 -0.12955 -0.00001 -0.00469 -0.00033 -0.00502 -0.13457 D75 -0.13775 -0.00000 -0.00508 -0.00068 -0.00576 -0.14351 D76 3.00458 -0.00001 -0.00731 -0.00021 -0.00752 2.99706 D77 3.13819 -0.00001 -0.00226 0.00038 -0.00188 3.13631 D78 -0.01442 -0.00000 -0.00203 0.00028 -0.00176 -0.01617 D79 -0.00413 0.00001 -0.00007 -0.00007 -0.00014 -0.00427 D80 3.12645 0.00001 0.00016 -0.00018 -0.00002 3.12643 D81 -3.13999 0.00001 0.00289 -0.00055 0.00234 -3.13765 D82 -0.00387 0.00000 0.00150 -0.00020 0.00129 -0.00258 D83 0.00233 0.00000 0.00072 -0.00009 0.00062 0.00295 D84 3.13845 -0.00001 -0.00067 0.00025 -0.00043 3.13802 D85 0.00312 -0.00001 -0.00059 0.00016 -0.00042 0.00269 D86 3.13949 -0.00000 -0.00021 -0.00001 -0.00021 3.13927 D87 -3.12760 -0.00001 -0.00081 0.00027 -0.00055 -3.12815 D88 0.00877 -0.00001 -0.00043 0.00010 -0.00034 0.00843 D89 3.13991 0.00001 0.00046 -0.00011 0.00035 3.14027 D90 -0.00025 0.00001 0.00061 -0.00009 0.00052 0.00027 D91 0.00352 0.00000 0.00008 0.00006 0.00014 0.00366 D92 -3.13665 0.00000 0.00023 0.00009 0.00031 -3.13634 D93 3.14150 -0.00000 0.00018 -0.00006 0.00012 -3.14157 D94 0.00166 0.00001 0.00066 -0.00012 0.00054 0.00220 D95 -0.00152 -0.00000 0.00003 -0.00008 -0.00005 -0.00157 D96 -3.14136 0.00001 0.00051 -0.00014 0.00037 -3.14099 D97 0.00046 -0.00000 -0.00070 0.00017 -0.00053 -0.00007 D98 -3.13562 0.00001 0.00070 -0.00018 0.00053 -3.13510 D99 3.14029 -0.00001 -0.00118 0.00023 -0.00095 3.13934 D100 0.00421 0.00000 0.00022 -0.00012 0.00010 0.00431 D101 -3.12502 0.00001 0.00322 -0.00013 0.00309 -3.12193 D102 0.01479 -0.00000 0.00198 0.00022 0.00219 0.01698 D103 -0.00611 0.00002 0.00292 -0.00013 0.00279 -0.00332 D104 3.13370 0.00001 0.00168 0.00021 0.00189 3.13560 D105 0.00801 -0.00001 -0.00708 0.00060 -0.00648 0.00153 D106 3.12423 -0.00000 -0.00278 -0.00003 -0.00282 3.12142 D107 -3.11048 -0.00003 -0.00677 0.00059 -0.00618 -3.11667 D108 0.00574 -0.00002 -0.00248 -0.00005 -0.00252 0.00322 D109 -3.14102 -0.00000 -0.00099 0.00032 -0.00067 3.14149 D110 0.00166 -0.00001 -0.00121 0.00027 -0.00094 0.00072 D111 0.00236 0.00001 0.00025 -0.00003 0.00023 0.00259 D112 -3.13814 0.00000 0.00004 -0.00007 -0.00003 -3.13817 D113 -3.13696 -0.00001 -0.00136 -0.00026 -0.00163 -3.13859 D114 0.00031 -0.00000 0.00005 -0.00021 -0.00016 0.00014 D115 0.00354 -0.00000 -0.00115 -0.00022 -0.00137 0.00217 D116 3.14080 0.00000 0.00027 -0.00017 0.00010 3.14091 D117 -0.00398 0.00001 0.00164 0.00003 0.00167 -0.00231 D118 3.13297 0.00001 0.00239 -0.00013 0.00226 3.13523 D119 -3.14120 0.00000 0.00020 -0.00002 0.00018 -3.14101 D120 -0.00424 -0.00000 0.00095 -0.00018 0.00077 -0.00347 D121 3.11588 0.00001 0.00443 -0.00053 0.00390 3.11977 D122 -0.00067 0.00000 0.00019 0.00010 0.00028 -0.00039 D123 -0.02118 0.00001 0.00370 -0.00038 0.00332 -0.01786 D124 -3.13772 0.00000 -0.00055 0.00025 -0.00029 -3.13802 Item Value Threshold Converged? Maximum Force 0.000531 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.346261 0.000006 NO RMS Displacement 0.052110 0.000004 NO Predicted change in Energy=-8.394254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892556 8.123368 6.741471 2 9 0 -1.854641 10.902453 2.954292 3 9 0 2.396480 9.363621 -0.049835 4 8 0 1.170198 8.354936 4.474172 5 7 0 1.089555 11.282707 4.968947 6 7 0 2.340148 11.043510 5.443659 7 7 0 2.311163 12.920146 4.155583 8 7 0 -0.467045 7.312398 6.523765 9 7 0 3.573868 3.970485 12.068143 10 6 0 3.023155 12.056618 4.927052 11 6 0 1.098044 12.393184 4.202752 12 6 0 0.004619 10.353371 5.196268 13 6 0 0.032992 9.149057 4.219399 14 6 0 -1.272349 8.308162 4.406789 15 6 0 -1.273637 7.082471 3.494463 16 6 0 -1.420623 7.888138 5.839361 17 6 0 -2.151409 7.398546 8.104201 18 6 0 -0.858022 7.030311 7.815752 19 6 0 2.817217 4.493440 11.346090 20 6 0 0.081961 6.382697 8.731742 21 6 0 -0.221283 6.223610 10.093712 22 6 0 0.668669 5.605057 10.953472 23 6 0 1.896942 5.129309 10.465524 24 6 0 2.213083 5.285452 9.107221 25 6 0 1.313276 5.904959 8.256222 26 6 0 0.148219 9.637549 2.785189 27 6 0 1.234743 9.265793 1.991692 28 6 0 1.335824 9.739737 0.692561 29 6 0 0.390412 10.584096 0.130485 30 6 0 -0.695561 10.965139 0.911508 31 6 0 -0.794395 10.490091 2.209012 32 1 0 4.079486 12.177203 5.125186 33 1 0 0.206054 12.774891 3.724248 34 1 0 1.006697 7.906742 5.323792 35 1 0 -2.121181 8.948492 4.148224 36 1 0 -2.703789 7.271077 9.024000 37 1 0 -1.160261 6.596399 10.490465 38 1 0 0.424741 5.489603 12.004029 39 1 0 3.161034 4.918067 8.728729 40 1 0 1.555404 6.020029 7.205348 41 1 0 1.995597 8.610289 2.395870 42 1 0 0.504807 10.934071 -0.888782 43 1 0 -1.463117 11.627784 0.528541 44 1 0 -0.932486 10.905921 5.102300 45 1 0 0.087551 9.987851 6.222483 46 1 0 -0.404620 6.453665 3.702237 47 1 0 -2.176514 6.487500 3.648460 48 1 0 -1.237806 7.383014 2.444168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810749 0.000000 3 F 8.696779 5.428150 0.000000 4 O 4.658351 4.236688 4.794564 0.000000 5 N 5.383351 3.587718 5.529839 2.970378 0.000000 6 N 6.131292 4.879867 5.744882 3.088222 1.358878 7 N 7.534891 4.782061 5.508330 4.716402 2.198885 8 N 2.566744 5.249291 7.457848 2.822814 4.539142 9 N 9.350643 12.672141 13.316063 9.092273 10.489946 10 C 7.331999 5.386721 5.693361 4.164253 2.083147 11 C 6.371916 3.535432 5.380398 4.048003 1.349180 12 C 3.969155 2.963915 5.849974 2.423580 1.446522 13 C 3.996463 2.870200 4.884513 1.410240 2.496119 14 C 2.847799 3.029713 5.868202 2.443924 3.839600 15 C 3.774576 3.901489 5.588869 2.924266 5.039917 16 C 1.742332 4.195008 7.171468 2.965467 4.310651 17 C 1.712221 6.235944 9.541127 5.012470 5.951501 18 C 2.547191 6.294484 8.826300 4.127283 5.475420 19 C 8.184156 11.546601 12.400112 8.052769 9.473485 20 C 3.979807 7.586669 9.558189 4.816730 6.259709 21 C 4.688529 8.690843 10.936356 6.169117 7.319561 22 C 6.063429 9.920503 11.755206 7.056535 8.259987 23 C 6.765520 10.189317 11.346881 6.843181 8.290267 24 C 6.302229 9.271225 10.025804 5.654598 7.372563 25 C 4.990474 7.944879 9.062353 4.508520 6.306853 26 C 5.214520 2.374873 3.628647 2.354188 2.891618 27 C 6.395321 3.626230 2.350964 2.645097 3.599037 28 C 7.555207 4.080000 1.348186 4.030594 4.552898 29 C 7.780629 3.621532 2.355077 4.944173 4.938378 30 C 6.847694 2.349545 3.612445 4.794454 4.444132 31 C 5.526919 1.360002 4.068539 3.680959 3.434348 32 H 8.225285 6.446055 6.126139 4.847422 3.124775 33 H 6.351510 2.888827 5.538812 4.585626 2.134587 34 H 4.154625 4.772427 5.738454 0.974404 3.395573 35 H 2.828564 2.305316 6.181043 3.360317 4.053513 36 H 2.443762 7.123854 10.617248 6.073175 6.850261 37 H 4.403117 8.707363 11.463238 6.687247 7.583555 38 H 6.755420 10.788525 12.813719 8.091019 9.137527 39 H 7.132258 9.711539 9.869684 5.820373 7.676953 40 H 4.942021 7.316963 8.032726 3.613792 5.737096 41 H 6.558610 4.515548 2.590307 2.250739 3.818829 42 H 8.812655 4.509680 2.597802 5.987985 5.897158 43 H 7.274938 2.561964 4.511923 5.763149 5.133461 44 H 3.777744 2.337588 6.324966 3.365019 2.061165 45 H 3.553405 3.910202 6.712882 2.625858 2.062041 46 H 4.267866 4.738533 5.512898 2.586652 5.211215 47 H 3.571484 4.480768 6.546887 3.920408 5.950202 48 H 4.664025 3.609316 4.832276 3.296063 5.196029 6 7 8 9 10 6 N 0.000000 7 N 2.276344 0.000000 8 N 4.792510 6.691305 0.000000 9 N 9.769009 12.012471 7.631349 0.000000 10 C 1.326563 1.359329 6.102344 10.802038 0.000000 11 C 2.214564 1.323469 5.800947 11.787109 2.084211 12 C 2.447895 3.604373 3.351452 10.035110 3.476361 13 C 3.226567 4.406274 2.988889 10.047796 4.230338 14 C 4.648372 5.845944 2.474197 10.049756 5.724766 15 C 5.705142 6.882320 3.143268 10.329122 6.727323 16 C 4.925075 6.487099 1.307363 8.893294 6.160820 17 C 6.366972 8.123681 2.311337 7.761651 7.652975 18 C 5.653396 7.624351 1.379009 6.861998 6.976524 19 C 8.830046 11.089133 6.479793 1.169342 9.922103 20 C 6.134662 8.285458 2.457826 5.398496 7.437719 21 C 7.170451 9.301519 3.740371 4.835093 8.440660 22 C 7.920142 10.120257 4.881307 3.514897 9.136957 23 C 7.771315 10.034146 5.088396 2.592941 8.940394 24 C 6.825911 9.100378 4.238612 3.513963 7.998670 25 C 5.947241 8.186810 2.855141 4.835619 7.200692 26 C 3.721389 4.163142 4.445428 11.402803 4.324896 27 C 4.037112 4.381256 5.220299 11.620958 4.427579 28 C 5.028063 4.801960 6.568504 12.949786 5.113310 29 C 5.678235 5.034663 7.232792 14.013634 5.666278 30 C 5.455462 4.835956 6.700162 13.842822 5.580750 31 C 4.538124 4.397590 5.368610 12.601168 4.941197 32 H 2.100471 2.149199 6.803917 10.761530 1.081496 33 H 3.241668 2.153748 6.174883 12.588896 3.146221 34 H 3.410538 5.310420 1.991255 8.220144 4.630872 35 H 5.096147 5.951451 3.325081 10.951678 6.060628 36 H 7.245094 8.986835 3.354982 7.718140 8.513769 37 H 7.582870 9.600588 4.089977 5.638836 8.846837 38 H 8.806426 10.971311 5.843899 3.496974 9.998053 39 H 6.999042 9.255766 4.874181 3.495716 8.088923 40 H 5.380960 7.581810 2.495009 5.649921 6.617048 41 H 3.915136 4.665945 4.978819 10.843043 4.397720 42 H 6.593956 5.714284 8.307037 15.026396 6.436312 43 H 6.242162 5.391736 7.453685 14.736616 6.297414 44 H 3.293265 3.933782 3.892378 10.813439 4.123337 45 H 2.606756 4.220768 2.748890 9.084869 3.817814 46 H 5.624321 7.028257 2.949974 9.590774 6.681534 47 H 6.661847 7.859731 3.445305 10.502063 7.725700 48 H 5.932784 6.795878 4.152370 11.287978 6.794341 11 12 13 14 15 11 C 0.000000 12 C 2.518629 0.000000 13 C 3.414524 1.550951 0.000000 14 C 4.727346 2.537086 1.564012 0.000000 15 C 5.859200 3.902419 2.550214 1.527959 0.000000 16 C 5.414575 2.919291 2.515391 1.500223 2.483798 17 C 7.122265 4.672849 4.788275 3.907813 4.703198 18 C 6.755766 4.318400 4.268108 3.664096 4.341543 19 C 10.788364 8.948174 8.956362 8.912382 9.224220 20 C 7.594085 5.317124 5.293050 4.924103 5.454945 21 C 8.631783 6.410220 6.567378 6.147454 6.737595 22 C 9.583071 7.492186 7.636213 7.343935 7.848065 23 C 9.624159 7.657465 7.658118 7.540410 7.903361 24 C 8.707294 6.771755 6.600836 6.586279 6.847594 25 C 7.653366 5.555562 5.334720 5.222928 5.545539 26 C 3.241169 2.519191 1.519493 2.532759 3.008849 27 C 3.832499 3.600741 2.533873 3.610438 3.649273 28 C 4.406673 4.736246 3.805898 4.758935 4.660580 29 C 4.511863 5.085689 4.348138 5.121663 5.132912 30 C 4.011063 4.384482 3.843317 4.428228 4.699036 31 C 3.343365 3.095288 2.554328 3.133604 3.673408 32 H 3.128342 4.464969 5.134611 6.642869 7.567792 33 H 1.081810 2.840982 3.663577 4.754283 5.886080 34 H 4.625282 2.646963 1.926430 2.489193 3.037399 35 H 4.715113 2.755196 2.164660 1.094255 2.151226 36 H 7.995895 5.611376 5.839603 4.944006 5.714603 37 H 8.845224 6.595476 6.875040 6.320902 7.013784 38 H 10.438999 8.377253 8.610781 8.279037 8.822383 39 H 8.978740 7.209976 6.929645 7.058809 7.193643 40 H 7.059877 5.021871 4.585242 4.589517 4.785700 41 H 4.287274 3.852863 2.732644 3.848966 3.772138 42 H 5.329603 6.133126 5.431611 6.172257 6.100043 43 H 4.543700 5.056288 4.690934 5.108531 5.430697 44 H 2.672862 1.091929 2.190487 2.710645 4.161766 45 H 3.299399 1.092520 2.172303 2.822664 4.211433 46 H 6.147065 4.196107 2.779227 2.165296 1.092592 47 H 6.775476 4.700852 3.505963 2.169651 1.092196 48 H 5.800916 4.235646 2.808074 2.170017 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429660 0.000000 18 C 2.226771 1.375372 0.000000 19 C 7.733520 6.605810 5.692661 0.000000 20 C 3.590261 2.532528 1.463561 4.229153 0.000000 21 C 4.723195 3.010650 2.499061 3.714085 1.404361 22 C 5.977602 4.391786 3.769273 2.450735 2.425909 23 C 6.326038 5.207151 4.269067 1.423599 2.805555 24 C 5.536849 4.951767 3.760865 2.450469 2.426234 25 C 4.153121 3.775970 2.484948 3.715039 1.403741 26 C 3.853527 6.212351 5.754717 10.338009 6.779376 27 C 4.873753 7.232939 6.580025 10.619998 7.420877 28 C 6.125028 8.519059 7.930561 11.967282 8.801722 29 C 6.568052 8.954816 8.558698 12.991354 9.577501 30 C 5.854690 8.159345 7.948450 12.771179 9.097218 31 C 4.510183 6.793554 6.588600 11.510419 7.757878 32 H 7.011229 8.398460 7.622902 9.966603 7.909725 33 H 5.567777 7.324391 7.132521 11.553920 8.120993 34 H 2.481540 4.238227 3.233446 7.155187 3.846033 35 H 2.115438 4.248882 4.327326 9.800232 5.696119 36 H 3.488438 1.080464 2.219163 6.602188 2.938543 37 H 4.834164 2.705562 2.726485 4.579833 2.163768 38 H 6.867421 5.048690 4.643375 2.673792 3.409249 39 H 6.177487 5.896173 4.631189 2.673780 3.409668 40 H 3.769945 4.055700 2.686613 4.590032 2.152311 41 H 4.904048 7.158981 6.325708 9.885846 6.983368 42 H 7.632359 10.021435 9.636678 14.018597 10.651210 43 H 6.495504 8.703495 8.637496 13.646959 9.858534 44 H 3.144607 4.774815 4.731672 9.703871 5.887402 45 H 2.613460 3.906188 3.489937 7.993183 4.392442 46 H 2.767178 4.829219 4.178409 8.523569 5.053486 47 H 2.707989 4.547995 4.404473 9.389736 5.563402 48 H 3.437427 5.733313 5.396531 10.199856 6.502000 21 22 23 24 25 21 C 0.000000 22 C 1.383405 0.000000 23 C 2.413010 1.404665 0.000000 24 C 2.789165 2.428169 1.403322 0.000000 25 C 2.415115 2.789376 2.413155 1.384789 0.000000 26 C 8.075024 9.124292 9.075781 7.948112 6.724714 27 C 8.775969 9.697161 9.452769 8.211639 7.109551 28 C 10.157232 11.082732 10.820430 9.561210 8.480271 29 C 10.892838 11.916598 11.782927 10.582039 9.421975 30 C 10.345043 11.464408 11.491615 10.386951 9.142520 31 C 8.983307 10.122731 10.205452 9.149779 7.876195 32 H 8.867251 9.423146 9.107992 8.175346 7.536335 33 H 9.147238 10.192262 10.332416 9.439081 8.304257 34 H 5.205094 6.091413 5.911352 4.758242 3.563744 35 H 6.810537 8.079184 8.404746 7.536269 6.159077 36 H 2.899018 4.227524 5.275593 5.303325 4.311910 37 H 1.085387 2.131225 3.391086 3.874454 3.404162 38 H 2.146026 1.084667 2.159672 3.410475 3.874026 39 H 3.873976 3.410765 2.158474 1.084822 2.147424 40 H 3.397162 3.873878 3.396878 2.142257 1.084529 41 H 8.358681 9.166498 8.788985 7.492934 6.490615 42 H 11.972085 12.987079 12.827844 11.607979 10.467888 43 H 11.056208 12.226894 12.339522 11.284208 10.008802 44 H 6.880701 8.055996 8.374908 7.584436 6.324578 45 H 5.408448 6.475248 6.699457 5.912034 4.723187 46 H 6.398242 7.379193 7.265890 6.118083 4.898064 47 H 6.740463 7.889041 8.056680 7.107148 5.809428 48 H 7.803400 8.899664 8.902133 7.791320 6.517103 26 27 28 29 30 26 C 0.000000 27 C 1.395842 0.000000 28 C 2.408307 1.386571 0.000000 29 C 2.828792 2.432059 1.386607 0.000000 30 C 2.446455 2.789381 2.382451 1.390872 0.000000 31 C 1.395467 2.379818 2.720384 2.394344 1.385265 32 H 5.232617 5.136891 5.754744 6.410483 6.482688 33 H 3.275376 4.046445 4.436177 4.212921 3.464047 34 H 3.190169 3.605817 4.991642 5.875242 5.632026 35 H 2.735478 4.001692 4.951622 5.012537 4.071313 36 H 7.256507 8.303269 9.582568 9.982223 9.137374 37 H 8.386417 9.224470 10.588198 11.208724 10.538418 38 H 10.112810 10.731385 12.117880 12.920375 12.420975 39 H 8.165551 8.246271 9.547768 10.663491 10.608928 40 H 5.882552 6.149798 7.503388 8.499506 8.314648 41 H 2.149334 1.082564 2.147607 3.406539 3.871819 42 H 3.912313 3.407798 2.148876 1.083731 2.163999 43 H 3.413195 3.872758 3.380192 2.164093 1.083930 44 H 2.854066 4.130712 5.094214 5.154859 4.197902 45 H 3.455630 4.442636 5.674485 6.128595 5.456631 46 H 3.359126 3.677165 4.783886 5.518148 5.312835 47 H 4.009044 4.701114 5.625914 5.978910 5.452833 48 H 2.668387 3.140556 3.904592 4.272137 3.933789 31 32 33 34 35 31 C 0.000000 32 H 5.924958 0.000000 33 H 2.918416 4.162130 0.000000 34 H 4.429387 5.264818 5.186370 0.000000 35 H 2.810237 7.058845 4.498567 3.500117 0.000000 36 H 7.775081 9.234913 8.175972 5.278571 5.189059 37 H 9.158446 9.348076 9.264031 5.753887 6.832256 38 H 11.064968 10.266433 11.030776 7.127889 8.953173 39 H 9.444552 8.156232 9.772738 5.016667 8.070139 40 H 7.103968 6.972004 7.717963 2.720481 5.607065 41 H 3.369365 4.951225 4.723448 3.169483 4.486979 42 H 3.388418 7.105738 4.975734 6.929119 6.017456 43 H 2.136708 7.221595 3.783455 6.552905 4.551237 44 H 2.926277 5.170739 2.586184 3.578346 2.480883 45 H 4.139809 4.683253 3.744704 2.446117 3.203329 46 H 4.321386 7.408838 6.350694 2.594743 3.060989 47 H 4.472471 8.584345 6.724111 3.867017 2.511834 48 H 3.147354 7.644978 5.726751 3.688403 2.476870 36 37 38 39 40 36 H 0.000000 37 H 2.233425 0.000000 38 H 4.673535 2.455221 0.000000 39 H 6.326135 4.959244 4.305989 0.000000 40 H 4.797222 4.301050 4.958538 2.472460 0.000000 41 H 8.234671 8.918388 10.223648 7.422657 5.480354 42 H 11.044268 12.291262 13.995472 11.650938 9.527145 43 H 9.627719 11.164519 13.150213 11.560543 9.227032 44 H 5.632879 6.903346 8.877637 8.109395 5.872337 45 H 4.798014 5.592374 7.333090 6.436635 4.343297 46 H 5.854528 6.831648 8.398632 6.351187 4.037515 47 H 5.457878 6.917923 8.807830 7.534034 5.176601 48 H 6.742093 8.085027 9.886355 8.057385 5.685823 41 42 43 44 45 41 H 0.000000 42 H 4.290846 0.000000 43 H 4.955290 2.522453 0.000000 44 H 4.600908 6.161142 4.660678 0.000000 45 H 4.492358 7.186065 6.124943 1.771479 0.000000 46 H 3.481187 6.479086 6.161515 4.696957 4.368564 47 H 4.845794 6.895509 6.055192 4.814945 4.899393 48 H 3.458819 5.172549 4.662453 4.423772 4.776758 46 47 48 46 H 0.000000 47 H 1.773033 0.000000 48 H 1.772180 1.770152 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): 0.2400215 0.0700369 0.0646909 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 3123.4385966647 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.024078 -0.006534 0.002431 Rot= 1.000000 0.000011 0.000016 -0.000738 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2907 2778. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1105 591. Error on total polarization charges = 0.01013 SCF Done: E(RM06L) = -1795.28951784 A.U. after 11 cycles NFock= 11 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 -0.000011272 -0.000003497 -0.000039603 2 9 0.000125877 0.000259615 -0.000054462 3 9 -0.000010599 -0.000000081 -0.000002127 4 8 -0.000018931 0.000013695 -0.000031340 5 7 0.000059976 -0.000163063 0.000016438 6 7 -0.000013975 0.000075159 -0.000001767 7 7 -0.000050226 0.000051241 -0.000037447 8 7 -0.000024229 0.000053346 0.000004405 9 7 -0.000038426 0.000025506 0.000036082 10 6 0.000002345 -0.000083032 -0.000092243 11 6 0.000012767 -0.000043330 0.000010257 12 6 -0.000019781 -0.000050181 0.000016738 13 6 -0.000097269 -0.000024200 0.000095575 14 6 0.000104279 0.000120868 0.000036061 15 6 -0.000009325 -0.000054595 -0.000024020 16 6 -0.000009134 0.000027551 0.000018721 17 6 0.000013272 0.000001630 -0.000004588 18 6 0.000004216 -0.000045116 0.000002470 19 6 0.000093797 -0.000046892 -0.000079602 20 6 0.000018436 -0.000005734 -0.000004263 21 6 0.000005362 0.000008690 -0.000023742 22 6 0.000030594 -0.000009132 -0.000031345 23 6 -0.000055446 0.000025135 0.000069513 24 6 0.000004671 -0.000004068 0.000018792 25 6 -0.000033185 0.000008751 0.000008614 26 6 -0.000069016 -0.000020710 -0.000027306 27 6 0.000093676 0.000092327 0.000092456 28 6 -0.000015716 0.000021222 0.000009636 29 6 0.000011833 0.000005357 -0.000010836 30 6 0.000016823 -0.000018786 0.000000183 31 6 -0.000019414 -0.000127631 -0.000025276 32 1 0.000003311 0.000013062 -0.000013392 33 1 -0.000143055 -0.000047554 0.000034888 34 1 -0.000011010 0.000012260 0.000022739 35 1 -0.000005637 -0.000020224 0.000008153 36 1 0.000008955 0.000001290 0.000003321 37 1 -0.000004493 0.000006436 -0.000006828 38 1 0.000009320 -0.000002683 -0.000000082 39 1 -0.000000131 0.000001666 0.000007317 40 1 0.000009141 0.000001676 -0.000001812 41 1 -0.000002685 0.000007894 -0.000001510 42 1 -0.000005540 0.000001383 0.000001661 43 1 -0.000007503 0.000003846 -0.000002768 44 1 0.000037515 -0.000032733 0.000012967 45 1 0.000012724 -0.000025009 -0.000021116 46 1 0.000007377 0.000003585 -0.000001553 47 1 -0.000006758 -0.000012374 0.000005612 48 1 -0.000003512 -0.000002568 0.000006432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259615 RMS 0.000047504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585421 RMS 0.000091974 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 4 5 6 7 8 9 10 11 12 13 14 15 17 18 DE= 5.53D-05 DEPred=-8.39D-05 R=-6.59D-01 Trust test=-6.59D-01 RLast= 1.93D-01 DXMaxT set to 1.35D-01 ITU= -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- -0.01379 0.00001 0.00168 0.00390 0.00643 Eigenvalues --- 0.00885 0.01072 0.01226 0.01286 0.01415 Eigenvalues --- 0.01631 0.01770 0.01854 0.01912 0.02046 Eigenvalues --- 0.02055 0.02123 0.02132 0.02146 0.02161 Eigenvalues --- 0.02170 0.02175 0.02186 0.02208 0.02212 Eigenvalues --- 0.02217 0.02231 0.02239 0.02243 0.02256 Eigenvalues --- 0.02259 0.02404 0.02480 0.02507 0.02614 Eigenvalues --- 0.02769 0.03164 0.04119 0.04491 0.04738 Eigenvalues --- 0.05144 0.05574 0.05627 0.05716 0.05861 Eigenvalues --- 0.06803 0.07449 0.08152 0.09586 0.12671 Eigenvalues --- 0.15506 0.15873 0.15962 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16010 0.16036 0.16135 0.16230 0.17929 Eigenvalues --- 0.18450 0.19268 0.19952 0.21956 0.22397 Eigenvalues --- 0.22581 0.22833 0.23427 0.23502 0.23663 Eigenvalues --- 0.24234 0.24463 0.24569 0.24862 0.24962 Eigenvalues --- 0.24990 0.25000 0.25330 0.25998 0.27289 Eigenvalues --- 0.28422 0.29516 0.29936 0.30164 0.30967 Eigenvalues --- 0.32888 0.33447 0.34239 0.34450 0.34524 Eigenvalues --- 0.34551 0.34591 0.35135 0.35152 0.35320 Eigenvalues --- 0.35390 0.35436 0.35453 0.35520 0.35545 Eigenvalues --- 0.35809 0.35930 0.36333 0.36941 0.37360 Eigenvalues --- 0.38421 0.39986 0.41436 0.41956 0.42271 Eigenvalues --- 0.43208 0.43779 0.45041 0.45239 0.46661 Eigenvalues --- 0.46733 0.46829 0.47134 0.47181 0.47544 Eigenvalues --- 0.48044 0.48053 0.49331 0.51165 0.51831 Eigenvalues --- 0.53057 0.53437 0.55085 0.58936 0.62352 Eigenvalues --- 0.64798 0.71704 1.22889 Eigenvalue 2 is 7.13D-06 Eigenvector: D16 D15 D14 D19 D30 1 0.37672 0.35390 0.34668 0.19725 0.17939 D18 D17 D33 D65 D31 1 0.17442 0.16721 0.16680 0.16486 0.16368 Use linear search instead of GDIIS. RFO step: Lambda=-1.37867686D-02 EMin=-1.37866882D-02 I= 1 Eig= -1.38D-02 Dot1= 1.13D-05 I= 1 Stepn= 3.37D-01 RXN= 3.37D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.13D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.37D-01 in eigenvector direction(s). Step.Grad= 3.66D-05. Quartic linear search produced a step of -0.98558. Maximum step size ( 0.135) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13526161 RMS(Int)= 0.00585851 Iteration 2 RMS(Cart)= 0.01178664 RMS(Int)= 0.00032854 Iteration 3 RMS(Cart)= 0.00033302 RMS(Int)= 0.00006807 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29253 -0.00002 -0.00066 -0.00529 -0.00593 3.28660 R2 3.23563 0.00001 0.00046 -0.00173 -0.00132 3.23431 R3 2.57003 -0.00005 0.00127 -0.00319 -0.00192 2.56811 R4 2.54770 -0.00001 -0.00145 0.00944 0.00798 2.55569 R5 2.66497 -0.00004 -0.00098 0.00516 0.00418 2.66915 R6 1.84136 0.00002 -0.00066 0.00545 0.00479 1.84615 R7 2.56791 -0.00006 -0.00063 0.00405 0.00342 2.57133 R8 2.54958 -0.00012 0.00055 -0.00797 -0.00742 2.54217 R9 2.73353 -0.00021 -0.00141 0.00437 0.00296 2.73649 R10 2.50684 0.00006 0.00040 0.00106 0.00145 2.50829 R11 2.56876 0.00006 0.00010 -0.00018 -0.00008 2.56868 R12 2.50099 -0.00006 -0.00079 0.00816 0.00737 2.50837 R13 2.47056 -0.00002 0.00046 0.00236 0.00286 2.47342 R14 2.60595 -0.00001 -0.00033 0.00259 0.00229 2.60824 R15 2.20974 -0.00002 -0.00001 0.00069 0.00068 2.21042 R16 2.04373 0.00000 -0.00003 0.00197 0.00194 2.04567 R17 2.04432 0.00008 -0.00011 0.00230 0.00219 2.04651 R18 2.93087 -0.00028 0.00068 -0.00730 -0.00662 2.92425 R19 2.06345 -0.00005 -0.00034 0.00043 0.00009 2.06353 R20 2.06456 -0.00001 0.00019 -0.00041 -0.00022 2.06435 R21 2.95555 -0.00011 0.00191 -0.00320 -0.00129 2.95427 R22 2.87143 0.00010 0.00060 -0.00740 -0.00680 2.86462 R23 2.88742 0.00006 -0.00031 -0.00038 -0.00069 2.88673 R24 2.83501 -0.00003 0.00008 0.00326 0.00334 2.83835 R25 2.06784 -0.00001 0.00003 0.00278 0.00282 2.07066 R26 2.06470 0.00000 -0.00010 0.00002 -0.00008 2.06462 R27 2.06395 0.00001 -0.00027 0.00156 0.00129 2.06524 R28 2.06554 -0.00001 0.00004 -0.00082 -0.00078 2.06476 R29 2.59908 -0.00000 0.00005 -0.00154 -0.00151 2.59756 R30 2.04178 -0.00000 0.00004 -0.00060 -0.00056 2.04122 R31 2.76573 0.00000 0.00015 0.00118 0.00133 2.76706 R32 2.69021 0.00002 -0.00024 0.00104 0.00080 2.69101 R33 2.65386 -0.00003 0.00011 -0.00066 -0.00055 2.65331 R34 2.65269 -0.00002 0.00046 -0.00232 -0.00186 2.65082 R35 2.61426 0.00001 -0.00028 0.00212 0.00184 2.61609 R36 2.05108 0.00001 -0.00005 -0.00003 -0.00008 2.05100 R37 2.65443 -0.00004 0.00038 -0.00330 -0.00292 2.65151 R38 2.04972 -0.00000 0.00008 -0.00087 -0.00079 2.04893 R39 2.65189 -0.00001 0.00013 -0.00012 0.00000 2.65190 R40 2.61687 0.00002 -0.00026 0.00242 0.00217 2.61904 R41 2.05002 -0.00001 0.00017 -0.00150 -0.00133 2.04869 R42 2.04946 0.00000 0.00002 -0.00088 -0.00086 2.04860 R43 2.63776 0.00002 -0.00000 0.00007 0.00007 2.63783 R44 2.63705 0.00008 -0.00059 -0.00156 -0.00215 2.63489 R45 2.62024 -0.00001 0.00038 -0.00181 -0.00143 2.61881 R46 2.04575 -0.00001 0.00004 -0.00067 -0.00063 2.04512 R47 2.62031 -0.00006 0.00045 -0.00240 -0.00196 2.61835 R48 2.62837 -0.00004 -0.00034 0.00187 0.00153 2.62990 R49 2.04796 -0.00000 0.00010 -0.00028 -0.00018 2.04777 R50 2.61777 0.00002 -0.00017 0.00073 0.00056 2.61833 R51 2.04833 0.00001 -0.00000 -0.00005 -0.00006 2.04827 A1 1.56004 -0.00002 0.00022 0.00106 0.00091 1.56095 A2 1.85587 -0.00003 0.00039 -0.01587 -0.01549 1.84038 A3 1.91504 0.00009 0.00005 -0.00233 -0.00231 1.91272 A4 2.12031 0.00049 0.00453 0.01392 0.01838 2.13869 A5 2.24306 -0.00059 -0.00473 -0.01304 -0.01780 2.22526 A6 1.77559 -0.00010 0.00014 0.00562 0.00577 1.78136 A7 1.77924 -0.00007 0.00037 0.00227 0.00264 1.78188 A8 1.95385 0.00000 -0.00040 0.00386 0.00327 1.95712 A9 2.02249 0.00003 -0.00041 -0.00625 -0.00667 2.01582 A10 2.11378 0.00000 0.00007 0.00485 0.00492 2.11870 A11 2.14687 -0.00003 0.00034 0.00136 0.00169 2.14857 A12 1.93235 0.00004 -0.00012 0.00076 0.00063 1.93299 A13 2.13698 -0.00015 -0.00224 -0.00091 -0.00316 2.13382 A14 2.21371 0.00011 0.00241 0.00020 0.00260 2.21631 A15 1.96727 -0.00040 -0.00012 -0.01261 -0.01293 1.95434 A16 1.88079 -0.00003 -0.00401 -0.01563 -0.01988 1.86092 A17 1.88139 0.00030 0.00621 0.01457 0.02083 1.90222 A18 1.93310 0.00014 0.00028 -0.00626 -0.00632 1.92678 A19 1.90757 0.00005 -0.00197 0.01797 0.01601 1.92358 A20 1.89155 -0.00004 -0.00026 0.00263 0.00250 1.89405 A21 1.91582 0.00005 -0.00025 0.00467 0.00438 1.92020 A22 1.92689 -0.00002 -0.00065 0.01341 0.01275 1.93964 A23 1.86544 -0.00011 -0.00061 0.00366 0.00309 1.86853 A24 1.90366 -0.00004 0.00009 0.00130 0.00126 1.90492 A25 1.92437 -0.00009 0.00209 -0.01690 -0.01484 1.90953 A26 1.92754 0.00021 -0.00068 -0.00612 -0.00686 1.92068 A27 1.93955 -0.00001 -0.00074 0.00329 0.00250 1.94206 A28 1.92562 -0.00001 -0.00356 0.02277 0.01922 1.94484 A29 1.88020 0.00003 0.00031 -0.01190 -0.01157 1.86863 A30 1.92356 0.00001 0.00221 -0.00697 -0.00487 1.91869 A31 1.90463 -0.00000 0.00073 -0.00370 -0.00299 1.90164 A32 1.88894 -0.00002 0.00109 -0.00407 -0.00293 1.88601 A33 1.92565 -0.00001 -0.00032 0.00394 0.00362 1.92927 A34 1.93210 0.00001 -0.00009 -0.00024 -0.00033 1.93177 A35 1.93173 0.00000 0.00006 -0.00278 -0.00272 1.92901 A36 1.89355 0.00000 0.00011 -0.00094 -0.00083 1.89272 A37 1.89115 -0.00000 -0.00025 0.00099 0.00074 1.89189 A38 1.88848 -0.00000 0.00050 -0.00100 -0.00051 1.88797 A39 1.98734 0.00002 0.00016 -0.00242 -0.00264 1.98470 A40 2.14136 -0.00003 0.00340 -0.00780 -0.00456 2.13680 A41 2.15448 0.00001 -0.00358 0.01009 0.00634 2.16082 A42 1.93208 0.00002 -0.00059 0.00371 0.00271 1.93479 A43 2.10155 -0.00000 0.00004 -0.00265 -0.00261 2.09894 A44 2.24942 -0.00001 0.00052 -0.00150 -0.00098 2.24843 A45 1.99143 -0.00002 0.00060 -0.00599 -0.00561 1.98583 A46 2.08839 0.00004 -0.00064 0.00855 0.00799 2.09638 A47 2.20332 -0.00002 0.00005 -0.00247 -0.00235 2.20098 A48 2.11579 -0.00004 -0.00007 -0.00298 -0.00305 2.11274 A49 2.09665 0.00005 -0.00028 0.00605 0.00577 2.10242 A50 2.07075 -0.00001 0.00035 -0.00307 -0.00272 2.06803 A51 2.11118 0.00001 -0.00013 0.00296 0.00283 2.11401 A52 2.09717 -0.00002 0.00003 -0.00142 -0.00139 2.09578 A53 2.07479 0.00001 0.00010 -0.00152 -0.00142 2.07336 A54 2.09217 0.00001 -0.00019 -0.00035 -0.00055 2.09162 A55 2.10001 0.00000 0.00004 0.00049 0.00053 2.10054 A56 2.09099 -0.00001 0.00015 -0.00014 0.00001 2.09100 A57 2.09633 0.00003 -0.00024 -0.00563 -0.00587 2.09046 A58 2.09760 -0.00001 -0.00007 0.00729 0.00721 2.10481 A59 2.08925 -0.00002 0.00032 -0.00166 -0.00134 2.08791 A60 2.09233 0.00001 -0.00009 0.00143 0.00134 2.09367 A61 2.09080 -0.00001 -0.00004 -0.00050 -0.00054 2.09026 A62 2.10005 0.00000 0.00013 -0.00093 -0.00080 2.09926 A63 2.11069 -0.00000 -0.00026 0.00070 0.00044 2.11113 A64 2.08055 0.00001 -0.00018 0.00116 0.00098 2.08153 A65 2.09193 -0.00000 0.00045 -0.00188 -0.00144 2.09049 A66 2.10595 -0.00037 -0.00023 0.00590 0.00565 2.11160 A67 2.13519 0.00045 0.00058 -0.00758 -0.00700 2.12818 A68 2.04181 -0.00008 -0.00034 0.00152 0.00117 2.04298 A69 2.09247 0.00006 0.00034 -0.00280 -0.00245 2.09002 A70 2.08990 -0.00003 -0.00057 0.00359 0.00302 2.09293 A71 2.10081 -0.00003 0.00022 -0.00079 -0.00057 2.10024 A72 2.06909 -0.00000 0.00053 -0.00353 -0.00299 2.06610 A73 2.07495 -0.00001 0.00016 -0.00101 -0.00085 2.07410 A74 2.13914 0.00001 -0.00069 0.00454 0.00385 2.14298 A75 2.06185 -0.00003 0.00044 -0.00322 -0.00278 2.05907 A76 2.10125 0.00002 -0.00078 0.00486 0.00408 2.10533 A77 2.12008 0.00001 0.00033 -0.00164 -0.00131 2.11878 A78 2.08027 0.00005 -0.00040 0.00085 0.00046 2.08073 A79 2.11996 -0.00003 0.00044 -0.00212 -0.00168 2.11828 A80 2.08295 -0.00002 -0.00004 0.00127 0.00123 2.08418 A81 2.07782 0.00018 -0.00031 -0.00398 -0.00430 2.07352 A82 2.05435 -0.00018 -0.00040 0.00516 0.00475 2.05909 A83 2.15083 -0.00001 0.00064 -0.00091 -0.00029 2.15054 A84 3.14288 -0.00013 0.00030 0.25771 0.25801 3.40089 A85 3.14214 -0.00002 0.00229 0.06579 0.06808 3.21022 D1 -0.00008 -0.00000 -0.00043 0.04631 0.04576 0.04568 D2 3.13872 -0.00000 0.00992 -0.00450 0.00551 -3.13896 D3 0.00470 0.00000 0.00027 -0.04735 -0.04719 -0.04249 D4 -3.12066 -0.00001 0.00173 -0.02065 -0.01902 -3.13968 D5 1.24363 0.00003 0.00346 0.02226 0.02574 1.26938 D6 -0.85555 0.00006 0.00391 0.00917 0.01308 -0.84247 D7 -2.95255 -0.00012 0.00547 0.00674 0.01219 -2.94037 D8 0.00958 -0.00004 -0.00194 -0.00440 -0.00634 0.00324 D9 3.05474 -0.00013 -0.00386 -0.01981 -0.02390 3.03083 D10 -0.01137 0.00002 0.00162 0.00599 0.00761 -0.00376 D11 -3.13618 0.00002 -0.00092 0.00318 0.00231 -3.13387 D12 -3.04782 0.00004 0.00300 0.02081 0.02363 -3.02419 D13 0.11056 0.00004 0.00047 0.01800 0.01833 0.12889 D14 -1.39810 0.00003 0.04076 -0.03715 0.00375 -1.39435 D15 2.74674 0.00013 0.04329 -0.01015 0.03300 2.77974 D16 0.70860 0.00004 0.04245 -0.01267 0.02986 0.73846 D17 1.62739 -0.00002 0.03890 -0.05462 -0.01563 1.61176 D18 -0.51096 0.00008 0.04142 -0.02761 0.01362 -0.49734 D19 -2.54910 -0.00001 0.04059 -0.03013 0.01048 -2.53862 D20 -0.00517 0.00004 0.00174 0.00166 0.00336 -0.00181 D21 3.12757 0.00001 0.00034 -0.00262 -0.00229 3.12529 D22 -0.00127 -0.00003 -0.00083 0.00175 0.00095 -0.00033 D23 -3.13383 0.00000 0.00060 0.00610 0.00669 -3.12714 D24 0.00749 0.00000 -0.00050 -0.00451 -0.00506 0.00244 D25 3.13139 0.00000 0.00213 -0.00156 0.00048 3.13187 D26 -0.00459 0.00000 0.00046 -0.03145 -0.03094 -0.03554 D27 3.13982 0.00000 -0.00994 0.01983 0.00997 -3.13340 D28 0.00841 -0.00000 -0.00024 -0.00634 -0.00654 0.00186 D29 3.14120 0.00002 0.00193 0.00341 0.00537 -3.13662 D30 1.16175 0.00021 0.04884 0.04022 0.08901 1.25076 D31 -3.00821 0.00019 0.04794 0.06043 0.10833 -2.89987 D32 -0.88883 0.00038 0.04848 0.04303 0.09148 -0.79735 D33 -3.01272 -0.00000 0.04381 0.00694 0.05079 -2.96193 D34 -0.89949 -0.00003 0.04292 0.02715 0.07010 -0.82939 D35 1.21989 0.00016 0.04345 0.00975 0.05325 1.27314 D36 -0.92990 0.00006 0.04242 0.01768 0.06010 -0.86980 D37 1.18333 0.00004 0.04153 0.03790 0.07942 1.26275 D38 -2.98048 0.00022 0.04207 0.02049 0.06256 -2.91791 D39 -1.00480 0.00004 0.01235 -0.01461 -0.00227 -1.00707 D40 1.13426 0.00005 0.01218 -0.00541 0.00685 1.14111 D41 -3.09036 0.00003 0.01170 -0.00459 0.00710 -3.08326 D42 -3.11126 0.00002 0.01300 -0.02956 -0.01660 -3.12786 D43 -0.97220 0.00003 0.01283 -0.02035 -0.00749 -0.97969 D44 1.08636 0.00001 0.01235 -0.01954 -0.00724 1.07913 D45 1.05447 0.00002 0.01078 -0.00558 0.00517 1.05965 D46 -3.08965 0.00002 0.01061 0.00363 0.01429 -3.07536 D47 -1.03109 0.00001 0.01013 0.00444 0.01454 -1.01655 D48 0.01153 0.00006 0.01267 -0.00794 0.00473 0.01626 D49 -3.10583 0.00015 0.01237 0.00011 0.01248 -3.09335 D50 2.09301 0.00001 0.01317 -0.00953 0.00359 2.09660 D51 -1.02435 0.00009 0.01287 -0.00149 0.01134 -1.01301 D52 -2.08506 0.00004 0.01421 -0.02290 -0.00865 -2.09371 D53 1.08077 0.00013 0.01391 -0.01485 -0.00090 1.07987 D54 1.02123 -0.00002 -0.00204 0.01612 0.01406 1.03529 D55 3.11749 -0.00002 -0.00217 0.01736 0.01517 3.13267 D56 -1.07180 -0.00001 -0.00157 0.01413 0.01255 -1.05925 D57 -1.11903 -0.00001 0.00146 -0.01025 -0.00877 -1.12780 D58 0.97724 -0.00001 0.00133 -0.00901 -0.00766 0.96957 D59 3.07113 -0.00001 0.00194 -0.01224 -0.01029 3.06084 D60 3.09214 0.00001 -0.00165 0.00114 -0.00052 3.09162 D61 -1.09477 0.00001 -0.00178 0.00237 0.00058 -1.09419 D62 0.99912 0.00001 -0.00117 -0.00086 -0.00204 0.99708 D63 2.26829 0.00003 -0.03353 0.03600 0.00247 2.27076 D64 -0.87637 0.00003 -0.02221 -0.01970 -0.04190 -0.91827 D65 -1.86648 0.00002 -0.03539 0.05091 0.01553 -1.85095 D66 1.27205 0.00002 -0.02406 -0.00479 -0.02885 1.24320 D67 0.21511 0.00002 -0.03254 0.03989 0.00733 0.22244 D68 -2.92955 0.00002 -0.02121 -0.01582 -0.03704 -2.96659 D69 -0.00835 -0.00000 -0.00008 0.04101 0.04086 0.03251 D70 -3.14046 -0.00002 -0.00243 0.03045 0.02804 -3.11242 D71 3.11525 0.00001 -0.00170 0.01142 0.00962 3.12487 D72 -0.01686 -0.00001 -0.00405 0.00085 -0.00320 -0.02006 D73 3.00805 -0.00001 0.00321 0.00032 0.00353 3.01158 D74 -0.13457 -0.00000 0.00494 -0.00226 0.00268 -0.13188 D75 -0.14351 0.00001 0.00567 0.01135 0.01702 -0.12649 D76 2.99706 0.00002 0.00741 0.00876 0.01617 3.01323 D77 3.13631 0.00001 0.00185 0.00007 0.00193 3.13824 D78 -0.01617 0.00001 0.00173 0.00225 0.00398 -0.01219 D79 -0.00427 -0.00000 0.00014 0.00262 0.00276 -0.00152 D80 3.12643 -0.00000 0.00002 0.00479 0.00481 3.13124 D81 -3.13765 -0.00001 -0.00231 0.00029 -0.00201 -3.13966 D82 -0.00258 -0.00000 -0.00127 -0.00251 -0.00378 -0.00636 D83 0.00295 -0.00000 -0.00061 -0.00223 -0.00284 0.00011 D84 3.13802 0.00000 0.00042 -0.00503 -0.00461 3.13341 D85 0.00269 0.00000 0.00042 0.00014 0.00056 0.00325 D86 3.13927 -0.00000 0.00021 -0.00100 -0.00078 3.13849 D87 -3.12815 0.00000 0.00054 -0.00201 -0.00147 -3.12961 D88 0.00843 0.00000 0.00033 -0.00314 -0.00281 0.00562 D89 3.14027 -0.00000 -0.00035 -0.00477 -0.00511 3.13516 D90 0.00027 -0.00000 -0.00051 -0.00331 -0.00383 -0.00356 D91 0.00366 -0.00000 -0.00014 -0.00364 -0.00377 -0.00011 D92 -3.13634 0.00000 -0.00031 -0.00218 -0.00249 -3.13883 D93 -3.14157 0.00000 -0.00012 0.00517 0.00505 -3.13651 D94 0.00220 -0.00000 -0.00053 0.00490 0.00437 0.00657 D95 -0.00157 0.00000 0.00005 0.00370 0.00375 0.00218 D96 -3.14099 -0.00000 -0.00037 0.00343 0.00307 -3.13792 D97 -0.00007 0.00000 0.00052 -0.00092 -0.00039 -0.00046 D98 -3.13510 -0.00000 -0.00052 0.00189 0.00138 -3.13372 D99 3.13934 0.00000 0.00094 -0.00065 0.00029 3.13963 D100 0.00431 -0.00000 -0.00010 0.00216 0.00206 0.00637 D101 -3.12193 0.00001 -0.00305 0.00398 0.00097 -3.12096 D102 0.01698 0.00004 -0.00216 0.00697 0.00484 0.02182 D103 -0.00332 -0.00006 -0.00275 -0.00378 -0.00653 -0.00985 D104 3.13560 -0.00004 -0.00187 -0.00079 -0.00266 3.13293 D105 0.00153 0.00011 0.00638 -0.01732 -0.01089 -0.00936 D106 3.12142 -0.00003 0.00278 -0.00210 0.00070 3.12212 D107 -3.11667 0.00020 0.00609 -0.00961 -0.00350 -3.12017 D108 0.00322 0.00006 0.00249 0.00561 0.00809 0.01131 D109 3.14149 0.00002 0.00066 0.00118 0.00184 -3.13986 D110 0.00072 0.00003 0.00092 0.00015 0.00107 0.00179 D111 0.00259 0.00000 -0.00023 -0.00183 -0.00205 0.00054 D112 -3.13817 0.00000 0.00003 -0.00286 -0.00282 -3.14099 D113 -3.13859 0.00003 0.00161 0.00090 0.00251 -3.13608 D114 0.00014 -0.00001 0.00016 0.00071 0.00087 0.00101 D115 0.00217 0.00002 0.00135 0.00194 0.00328 0.00545 D116 3.14091 -0.00001 -0.00010 0.00174 0.00164 -3.14064 D117 -0.00231 -0.00003 -0.00165 -0.00025 -0.00189 -0.00421 D118 3.13523 -0.00006 -0.00223 0.00143 -0.00078 3.13445 D119 -3.14101 0.00001 -0.00018 -0.00007 -0.00025 -3.14126 D120 -0.00347 -0.00003 -0.00076 0.00162 0.00086 -0.00260 D121 3.11977 -0.00015 -0.00384 0.01130 0.00750 3.12727 D122 -0.00039 -0.00001 -0.00028 -0.00362 -0.00389 -0.00428 D123 -0.01786 -0.00012 -0.00327 0.00966 0.00642 -0.01144 D124 -3.13802 0.00002 0.00029 -0.00526 -0.00498 3.14019 Item Value Threshold Converged? Maximum Force 0.000585 0.000002 NO RMS Force 0.000092 0.000001 NO Maximum Displacement 0.888705 0.000006 NO RMS Displacement 0.139298 0.000004 NO Predicted change in Energy=-8.361154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.839499 8.141673 6.756328 2 9 0 -1.802167 10.890573 3.032601 3 9 0 2.404424 9.403040 -0.060540 4 8 0 1.267474 8.385907 4.497046 5 7 0 1.085753 11.369382 4.855829 6 7 0 2.394330 11.239246 5.205351 7 7 0 2.103956 13.037751 3.847451 8 7 0 -0.430809 7.285211 6.572745 9 7 0 3.539295 3.720906 11.947039 10 6 0 2.953308 12.264514 4.574336 11 6 0 0.937881 12.437120 4.050979 12 6 0 0.084711 10.382697 5.204151 13 6 0 0.115414 9.164837 4.249967 14 6 0 -1.187155 8.323827 4.450020 15 6 0 -1.198373 7.095133 3.542429 16 6 0 -1.354755 7.903960 5.882362 17 6 0 -2.121655 7.427988 8.136425 18 6 0 -0.843507 7.004720 7.859608 19 6 0 2.670474 4.336566 11.462978 20 6 0 0.058409 6.319264 8.787387 21 6 0 -0.278408 6.161557 10.141304 22 6 0 0.571389 5.510309 11.018925 23 6 0 1.793892 4.999291 10.557310 24 6 0 2.142860 5.149549 9.206398 25 6 0 1.282399 5.802150 8.337759 26 6 0 0.205664 9.650045 2.816663 27 6 0 1.281681 9.291462 2.002979 28 6 0 1.350874 9.769604 0.704104 29 6 0 0.388381 10.604496 0.159705 30 6 0 -0.684556 10.975799 0.964516 31 6 0 -0.752614 10.498479 2.263482 32 1 0 4.013878 12.465890 4.654903 33 1 0 -0.025752 12.734288 3.656111 34 1 0 1.099682 7.935759 5.347709 35 1 0 -2.031178 8.970192 4.184512 36 1 0 -2.686601 7.323101 9.051080 37 1 0 -1.214655 6.560068 10.518934 38 1 0 0.300030 5.398091 12.062652 39 1 0 3.085351 4.752547 8.846655 40 1 0 1.551621 5.910128 7.293213 41 1 0 2.056493 8.641426 2.388135 42 1 0 0.477009 10.957232 -0.861073 43 1 0 -1.465099 11.631877 0.596886 44 1 0 -0.882759 10.885933 5.147903 45 1 0 0.248103 10.059028 6.234631 46 1 0 -0.336924 6.456425 3.751297 47 1 0 -2.108296 6.509743 3.696513 48 1 0 -1.159336 7.394228 2.492264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.743274 0.000000 3 F 8.692495 5.429152 0.000000 4 O 4.693744 4.223819 4.806122 0.000000 5 N 5.425643 3.448695 5.456746 3.010460 0.000000 6 N 6.276420 4.738460 5.576859 3.148499 1.360689 7 N 7.541280 4.531242 5.345447 4.770884 2.199323 8 N 2.563010 5.235635 7.518259 2.899003 4.682757 9 N 9.336792 12.625471 13.332536 9.078865 10.714677 10 C 7.437440 5.184516 5.474612 4.229847 2.090039 11 C 6.327588 3.307078 5.316106 4.089002 1.345256 12 C 3.997805 2.921279 5.835903 2.426128 1.448088 13 C 4.007521 2.852588 4.886387 1.412453 2.483675 14 C 2.842970 2.995914 5.865944 2.455864 3.821805 15 C 3.757351 3.876836 5.593565 2.942413 5.021101 16 C 1.739192 4.152249 7.190045 3.004572 4.361078 17 C 1.711524 6.175806 9.569558 5.064472 6.048501 18 C 2.548309 6.270477 8.889867 4.203658 5.638706 19 C 8.184816 11.577166 12.590925 8.178617 9.778868 20 C 3.980484 7.581303 9.659154 4.913234 6.481996 21 C 4.683813 8.672893 11.035507 6.260601 7.544443 22 C 6.060361 9.917781 11.885618 7.161599 8.519217 23 C 6.766856 10.210782 11.511059 6.962261 8.578252 24 C 6.307103 9.307972 10.199839 5.780856 7.663631 25 C 4.996432 7.971906 9.206344 4.628941 6.569366 26 C 5.202803 2.370005 3.629581 2.355668 2.808714 27 C 6.395347 3.623175 2.351832 2.653413 3.534811 28 C 7.539151 4.076780 1.352412 4.038314 4.457173 29 C 7.745976 3.624069 2.357209 4.950503 4.808842 30 C 6.798613 2.352296 3.614707 4.795491 4.293160 31 C 5.485917 1.358986 4.070376 3.678658 3.295197 32 H 8.371596 6.240182 5.848658 4.920764 3.133148 33 H 6.214549 2.635090 5.551258 4.613895 2.130196 34 H 4.188527 4.744615 5.753644 0.976941 3.468703 35 H 2.820295 2.251045 6.154867 3.364546 3.990242 36 H 2.441173 7.052032 10.642664 6.124009 6.942850 37 H 4.393040 8.668542 11.537135 6.764449 7.777669 38 H 6.748404 10.776288 12.939855 8.191543 9.392123 39 H 7.138592 9.765573 10.071189 5.951897 7.981703 40 H 4.954793 7.362441 8.185681 3.745499 5.996776 41 H 6.580395 4.512566 2.587879 2.266131 3.804418 42 H 8.772194 4.512182 2.602172 5.995498 5.763974 43 H 7.211742 2.568240 4.513661 5.763205 4.971352 44 H 3.734545 2.306476 6.335015 3.361137 2.047943 45 H 3.671744 3.892052 6.686495 2.618712 2.078408 46 H 4.258304 4.724947 5.543250 2.617849 5.232699 47 H 3.544054 4.441414 6.546087 3.944194 5.929759 48 H 4.643691 3.595779 4.822086 3.300300 5.140886 6 7 8 9 10 6 N 0.000000 7 N 2.272187 0.000000 8 N 5.048324 6.851568 0.000000 9 N 10.163008 12.428480 7.572914 0.000000 10 C 1.327332 1.359285 6.343449 11.300149 0.000000 11 C 2.211045 1.327371 5.897015 12.045227 2.089412 12 C 2.463335 3.601014 3.425381 10.088615 3.488087 13 C 3.226359 4.372160 3.037541 10.030168 4.215075 14 C 4.679447 5.780621 2.481279 9.986566 5.717333 15 C 5.731187 6.805376 3.131788 10.220977 6.709977 16 C 5.063410 6.516085 1.308876 8.844771 6.267757 17 C 6.596287 8.229249 2.307475 7.765925 7.863568 18 C 5.954820 7.821919 1.380222 6.833701 7.271468 19 C 9.321006 11.577039 6.498219 1.169701 10.506462 20 C 6.518721 8.586344 2.465162 5.371353 7.840678 21 C 7.569021 9.621346 3.744387 4.877737 8.870242 22 C 8.363102 10.509101 4.891134 3.587732 9.634602 23 C 8.242635 10.475457 5.104065 2.571390 9.482810 24 C 7.290817 9.536433 4.256871 3.391484 8.528514 25 C 6.372628 8.555218 2.872251 4.738360 7.662731 26 C 3.608552 4.017785 4.483936 11.385585 4.180241 27 C 3.909864 4.255925 5.276402 11.619476 4.271446 28 C 4.848697 4.596580 6.617216 12.952973 4.875558 29 C 5.466744 4.739557 7.267449 14.009044 5.368750 30 C 5.247250 4.509852 6.718412 13.823538 5.284472 31 C 4.371108 4.137252 5.385016 12.574865 4.710922 32 H 2.104895 2.151001 7.090331 11.396281 1.082521 33 H 3.239150 2.159713 6.193809 12.755003 3.152559 34 H 3.550972 5.411993 2.065509 8.201698 4.772018 35 H 5.076991 5.810162 3.332267 10.901468 5.987455 36 H 7.479417 9.093097 3.351444 7.753977 8.733119 37 H 7.946926 9.873310 4.088111 5.718423 9.233139 38 H 9.248122 11.362574 5.851019 3.649542 10.500596 39 H 7.470868 9.726242 4.893714 3.298898 8.642904 40 H 5.785224 7.936080 2.517927 5.513768 7.052321 41 H 3.847013 4.632444 5.053410 10.852781 4.325566 42 H 6.368450 5.398677 8.340835 15.026301 6.114304 43 H 6.023894 5.028003 7.461512 14.712355 5.978517 44 H 3.296580 3.904096 3.898671 10.822219 4.116415 45 H 2.656807 4.244480 2.875640 9.145236 3.865085 46 H 5.696437 7.020042 2.942154 9.469864 6.725839 47 H 6.702121 7.770505 3.418775 10.379984 7.714130 48 H 5.896910 6.658450 4.146440 11.178694 6.705859 11 12 13 14 15 11 C 0.000000 12 C 2.505665 0.000000 13 C 3.379923 1.547447 0.000000 14 C 4.646955 2.534818 1.563331 0.000000 15 C 5.775728 3.900732 2.551534 1.527592 0.000000 16 C 5.399971 2.945534 2.532967 1.501992 2.480714 17 C 7.151435 4.711325 4.808917 3.907096 4.697663 18 C 6.869496 4.395882 4.314528 3.671979 4.332683 19 C 11.115691 9.078260 9.048098 8.942099 9.236491 20 C 7.786860 5.417726 5.356185 4.937859 5.448950 21 C 8.829162 6.505794 6.624397 6.155643 6.727782 22 C 9.831953 7.601883 7.705991 7.359271 7.844853 23 C 9.918991 7.781945 7.742845 7.565591 7.909156 24 C 9.007719 6.902159 6.693227 6.617263 6.857819 25 C 7.906832 5.677620 5.420292 5.250911 5.551686 26 C 3.134879 2.500301 1.515892 2.523223 3.004269 27 C 3.769305 3.587622 2.534791 3.608251 3.653004 28 C 4.299741 4.714814 3.803320 4.750131 4.659136 29 C 4.336182 5.058443 4.344810 5.107893 5.126036 30 C 3.780743 4.349488 3.835847 4.408435 4.687133 31 C 3.132291 3.059747 2.545229 3.114303 3.662946 32 H 3.134854 4.481040 5.124348 6.652023 7.566386 33 H 1.082968 2.817553 3.621266 4.629397 5.760906 34 H 4.687210 2.652976 1.919493 2.487180 3.040846 35 H 4.566479 2.740770 2.156392 1.095745 2.149810 36 H 8.018171 5.642709 5.856105 4.941613 5.710694 37 H 9.000421 6.674411 6.917648 6.320072 6.997012 38 H 10.683711 8.481255 8.675281 8.289982 8.815858 39 H 9.309285 7.346446 7.029820 7.094980 7.209217 40 H 7.313711 5.149746 4.681578 4.627157 4.799488 41 H 4.292276 3.853557 2.740103 3.856617 3.783857 42 H 5.150798 6.104992 5.428274 6.157270 6.092089 43 H 4.284097 5.018890 4.682874 5.085970 5.415664 44 H 2.631378 1.091974 2.182844 2.672842 4.128841 45 H 3.301431 1.092405 2.180843 2.873277 4.257337 46 H 6.122389 4.207633 2.790838 2.167555 1.092551 47 H 6.673727 4.699151 3.507238 2.169602 1.092878 48 H 5.679672 4.222906 2.801707 2.167427 1.092625 16 17 18 19 20 16 C 0.000000 17 C 2.428062 0.000000 18 C 2.231482 1.374571 0.000000 19 C 7.750616 6.602071 5.696611 0.000000 20 C 3.598258 2.530948 1.464266 4.232347 0.000000 21 C 4.725788 3.003488 2.497277 3.711243 1.404069 22 C 5.985305 4.386204 3.770474 2.445611 2.428440 23 C 6.340837 5.204878 4.272611 1.424021 2.808355 24 C 5.556015 4.951991 3.764822 2.455906 2.426672 25 C 4.171470 3.777759 2.488830 3.720442 1.402755 26 C 3.857749 6.217219 5.790492 10.443520 6.838517 27 C 4.891377 7.257712 6.636694 10.768998 7.507232 28 C 6.133140 8.531179 7.978792 12.124876 8.883398 29 C 6.563553 8.945309 8.588624 13.124744 9.638931 30 C 5.837000 8.129483 7.958457 12.866754 9.134146 31 C 4.493372 6.767100 6.597821 11.589540 7.790053 32 H 7.151230 8.668692 7.980520 10.688336 8.396676 33 H 5.482199 7.254160 7.153046 11.778733 8.215206 34 H 2.512195 4.290895 3.309449 7.267606 3.940646 35 H 2.115915 4.243136 4.333588 9.826093 5.707912 36 H 3.485970 1.080166 2.217649 6.590516 2.934673 37 H 4.829438 2.693006 2.721668 4.574867 2.162622 38 H 6.871221 5.039870 4.642683 2.665605 3.410909 39 H 6.199434 5.897060 4.634918 2.681476 3.408884 40 H 3.796431 4.062986 2.693617 4.595093 2.151657 41 H 4.938633 7.209174 6.405141 10.062881 7.094730 42 H 7.625729 10.008176 9.665216 14.160747 10.713484 43 H 6.468833 8.657274 8.633893 13.725760 9.880751 44 H 3.107149 4.735347 4.734839 9.767285 5.914905 45 H 2.708794 4.019321 3.627804 8.120965 4.531929 46 H 2.769977 4.833068 4.175581 8.544488 5.053445 47 H 2.699925 4.533891 4.379047 9.374291 5.536054 48 H 3.433771 5.725710 5.390719 10.222057 6.501309 21 22 23 24 25 21 C 0.000000 22 C 1.384377 0.000000 23 C 2.412126 1.403118 0.000000 24 C 2.785812 2.425886 1.403325 0.000000 25 C 2.412067 2.789150 2.415081 1.385935 0.000000 26 C 8.127375 9.195013 9.168947 8.052074 6.815288 27 C 8.857906 9.802495 9.584449 8.353820 7.232201 28 C 10.233928 11.186810 10.956177 9.708817 8.603375 29 C 10.946078 11.996120 11.895545 10.708749 9.525879 30 C 10.370888 11.512607 11.570784 10.481798 9.219559 31 C 9.005211 10.163297 10.271968 9.230325 7.943149 32 H 9.395154 10.036514 9.773272 8.817350 8.088871 33 H 9.237010 10.332158 10.524630 9.645560 8.466618 34 H 5.293909 6.190686 6.020358 4.872440 3.677781 35 H 6.814984 8.090325 8.426848 7.565662 6.185931 36 H 2.887414 4.215819 5.267223 5.298315 4.309881 37 H 1.085344 2.131182 3.389520 3.871075 3.401064 38 H 2.146870 1.084248 2.157943 3.408223 3.873389 39 H 3.869923 3.407781 2.157566 1.084120 2.147389 40 H 3.394679 3.873195 3.397448 2.142037 1.084074 41 H 8.468361 9.300536 8.948158 7.660899 6.637676 42 H 12.025866 13.069515 12.946455 11.741304 10.575539 43 H 11.064743 12.257234 12.402511 11.364930 10.072516 44 H 6.900653 8.092020 8.430818 7.650611 6.380277 45 H 5.543427 6.609450 6.831980 6.043549 4.859416 46 H 6.397074 7.385024 7.279109 6.133138 4.907740 47 H 6.708580 7.861126 8.036110 7.090930 5.791257 48 H 7.797648 8.902163 8.916403 7.811701 6.531967 26 27 28 29 30 26 C 0.000000 27 C 1.395878 0.000000 28 C 2.405973 1.385815 0.000000 29 C 2.829098 2.433044 1.385572 0.000000 30 C 2.445520 2.789531 2.380272 1.391683 0.000000 31 C 1.394326 2.379728 2.718011 2.395619 1.385562 32 H 5.080414 4.957277 5.474519 6.067604 6.157484 33 H 3.204806 4.036741 4.404406 4.114897 3.281919 34 H 3.185001 3.613623 4.998914 5.877371 5.624743 35 H 2.708628 3.979614 4.918391 4.972352 4.025447 36 H 7.255881 8.324508 9.589504 9.963916 9.096313 37 H 8.419633 9.285132 10.640204 11.235691 10.538813 38 H 10.177245 10.831389 12.216014 12.992098 12.459890 39 H 8.284858 8.407786 9.720103 10.815824 10.727030 40 H 5.986491 6.284334 7.638861 8.618420 8.409157 41 H 2.150934 1.082232 2.146309 3.406192 3.871607 42 H 3.912558 3.409558 2.150322 1.083635 2.163874 43 H 3.412700 3.872912 3.377760 2.163800 1.083900 44 H 2.854253 4.137352 5.097318 5.155301 4.189044 45 H 3.442611 4.423157 5.646822 6.100979 5.429958 46 H 3.371520 3.703232 4.807411 5.534627 5.320877 47 H 3.998755 4.700847 5.616677 5.958978 5.425541 48 H 2.656533 3.130089 3.891154 4.259352 3.922637 31 32 33 34 35 31 C 0.000000 32 H 5.684105 0.000000 33 H 2.732505 4.169920 0.000000 34 H 4.417124 5.430894 5.210948 0.000000 35 H 2.767804 6.998848 4.297599 3.496478 0.000000 36 H 7.739174 9.522136 8.091152 5.331627 5.179380 37 H 9.158441 9.828690 9.307675 5.830115 6.826442 38 H 11.097105 10.891335 11.162251 7.222857 8.958768 39 H 9.543787 8.827718 10.016431 5.130141 8.105738 40 H 7.187534 7.483409 7.892134 2.844717 5.644862 41 H 3.369758 4.857584 4.763930 3.189441 4.477065 42 H 3.388993 6.723948 4.880127 6.932964 5.974718 43 H 2.137702 6.868935 3.556105 6.542913 4.502896 44 H 2.913235 5.168787 2.525138 3.559988 2.432499 45 H 4.118807 4.740210 3.725692 2.453587 3.253256 46 H 4.327191 7.473931 6.286290 2.607833 3.062221 47 H 4.449883 8.595069 6.563808 3.879574 2.509561 48 H 3.139130 7.560483 5.581737 3.681030 2.471331 36 37 38 39 40 36 H 0.000000 37 H 2.214371 0.000000 38 H 4.657810 2.455102 0.000000 39 H 6.321785 4.955169 4.303183 0.000000 40 H 4.800949 4.298835 4.957440 2.470932 0.000000 41 H 8.284308 9.007905 10.353775 7.608838 5.636903 42 H 11.021166 12.316709 14.069756 11.812770 9.649892 43 H 9.567184 11.145986 13.169645 11.665782 9.310199 44 H 5.584121 6.904436 8.906691 8.188106 5.940302 45 H 4.902057 5.721681 7.462764 6.559831 4.475838 46 H 5.861724 6.825105 8.402642 6.370074 4.050952 47 H 5.446776 6.880883 8.776564 7.522345 5.166312 48 H 6.734662 8.070087 9.884667 8.085427 5.709724 41 42 43 44 45 41 H 0.000000 42 H 4.291279 0.000000 43 H 4.955097 2.520431 0.000000 44 H 4.614470 6.161318 4.648366 0.000000 45 H 4.480559 7.155989 6.098613 1.773019 0.000000 46 H 3.515804 6.495668 6.165095 4.676428 4.414516 47 H 4.858126 6.872813 6.021432 4.770693 4.959040 48 H 3.450782 5.159214 4.652271 4.395556 4.804930 46 47 48 46 H 0.000000 47 H 1.773021 0.000000 48 H 1.772286 1.770044 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): 0.2476078 0.0680890 0.0635215 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 3121.9639331285 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.67D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-3907.chk" B after Tr= -0.027353 0.011801 -0.031329 Rot= 0.999999 -0.000791 -0.000434 0.000624 Ang= -0.13 deg. B after Tr= -0.056653 0.018741 -0.033903 Rot= 0.999998 -0.000812 -0.000561 0.001453 Ang= -0.20 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= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1301 862. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2026 60. Error on total polarization charges = 0.01011 SCF Done: E(RM06L) = -1795.28500526 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -0.000106896 0.004237069 0.002023428 2 9 -0.001030207 0.002247764 -0.000451152 3 9 -0.002384253 0.000843935 0.001581754 4 8 -0.003894616 -0.001895854 0.004634117 5 7 0.003216433 0.000888566 0.004186082 6 7 0.000256518 -0.003513403 0.000889117 7 7 -0.003036575 0.000323748 -0.000191080 8 7 0.003026697 0.002176258 -0.001469236 9 7 -0.002730613 0.001002500 0.010735868 10 6 -0.004126369 -0.000669953 0.000042427 11 6 0.003365343 0.004643241 -0.002330782 12 6 0.000564070 0.002403634 -0.000280997 13 6 -0.000574893 -0.000787470 0.000277836 14 6 -0.000983384 -0.001104780 0.000189349 15 6 -0.000170565 -0.000250735 -0.000311384 16 6 0.001884651 -0.003484458 -0.000221546 17 6 -0.002523097 -0.003064467 -0.000153539 18 6 0.000648442 0.002609017 -0.001586877 19 6 0.011484399 -0.005577793 -0.019778179 20 6 -0.000539049 0.000661456 0.000577799 21 6 -0.000935597 -0.000141775 0.001195519 22 6 -0.001456974 0.001933634 -0.003004063 23 6 -0.008601637 0.004160244 0.009129252 24 6 0.001409320 -0.000534799 0.000005730 25 6 0.000616147 -0.000859187 0.000744186 26 6 0.000552268 -0.001336920 -0.002259561 27 6 -0.000852844 0.000137464 0.000751583 28 6 0.003448805 -0.001043256 -0.002375658 29 6 -0.000902934 0.000729091 0.000891525 30 6 -0.000248578 0.000051304 0.000093338 31 6 0.000097932 -0.002506656 -0.003175220 32 1 -0.000818248 -0.000473389 0.000007447 33 1 0.001290529 0.000485095 0.000535278 34 1 0.001910529 0.000268909 -0.002425164 35 1 0.000747587 -0.001181580 0.000686433 36 1 -0.000378688 -0.000467687 0.000030816 37 1 -0.000070305 0.000111094 0.000001367 38 1 -0.000220920 0.000141574 0.000209129 39 1 0.000554674 -0.000166547 -0.000057487 40 1 0.000178111 0.000191413 -0.000386689 41 1 0.000150176 -0.000160471 0.000353177 42 1 0.000198273 -0.000130593 0.000036144 43 1 -0.000101902 0.000036873 0.000073270 44 1 -0.000366083 -0.000801074 0.001058792 45 1 0.000816800 -0.000181043 -0.000218798 46 1 0.000160958 0.000069946 0.000131327 47 1 0.000402363 0.000199168 0.000000546 48 1 0.000074203 -0.000219106 -0.000395224 ------------------------------------------------------------------- Cartesian Forces: Max 0.019778179 RMS 0.002876461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023557830 RMS 0.002225576 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 18 19 17 ITU= 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00202 0.00386 0.00658 0.00828 Eigenvalues --- 0.00966 0.01206 0.01292 0.01421 0.01550 Eigenvalues --- 0.01633 0.01806 0.01870 0.02033 0.02047 Eigenvalues --- 0.02120 0.02124 0.02135 0.02144 0.02165 Eigenvalues --- 0.02174 0.02175 0.02203 0.02208 0.02217 Eigenvalues --- 0.02230 0.02238 0.02243 0.02256 0.02259 Eigenvalues --- 0.02322 0.02401 0.02477 0.02574 0.02664 Eigenvalues --- 0.03304 0.03867 0.04263 0.04718 0.05089 Eigenvalues --- 0.05603 0.05608 0.05719 0.05834 0.06658 Eigenvalues --- 0.07283 0.07820 0.09006 0.09508 0.12466 Eigenvalues --- 0.13955 0.15761 0.15932 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16008 0.16032 0.16049 0.16179 0.16368 Eigenvalues --- 0.18045 0.18741 0.19808 0.21954 0.22055 Eigenvalues --- 0.22451 0.22844 0.23293 0.23488 0.23578 Eigenvalues --- 0.23802 0.24583 0.24623 0.24931 0.24988 Eigenvalues --- 0.24998 0.25006 0.25364 0.26011 0.26753 Eigenvalues --- 0.28854 0.29555 0.30010 0.30292 0.30855 Eigenvalues --- 0.31494 0.33209 0.33648 0.34439 0.34478 Eigenvalues --- 0.34537 0.34591 0.34735 0.34959 0.35235 Eigenvalues --- 0.35387 0.35394 0.35443 0.35487 0.35528 Eigenvalues --- 0.35683 0.35886 0.35958 0.36021 0.36606 Eigenvalues --- 0.38628 0.39457 0.41445 0.41916 0.42278 Eigenvalues --- 0.42889 0.43623 0.45016 0.45221 0.45993 Eigenvalues --- 0.46679 0.46743 0.46955 0.47177 0.47523 Eigenvalues --- 0.47974 0.47975 0.48835 0.51022 0.51528 Eigenvalues --- 0.52975 0.53373 0.54557 0.57353 0.59836 Eigenvalues --- 0.62713 0.65442 1.22099 RFO step: Lambda=-3.09581959D-04 EMin= 2.60342838D-05 Quartic linear search produced a step of -0.99876. Maximum step size ( 0.135) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.13523569 RMS(Int)= 0.01057049 Iteration 2 RMS(Cart)= 0.02003020 RMS(Int)= 0.00040491 Iteration 3 RMS(Cart)= 0.00058467 RMS(Int)= 0.00013342 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00013342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28660 0.00183 0.00526 0.00004 0.00519 3.29179 R2 3.23431 -0.00012 0.00178 -0.00302 -0.00119 3.23312 R3 2.56811 0.00119 0.00320 -0.00174 0.00146 2.56957 R4 2.55569 -0.00298 -0.00945 0.01106 0.00162 2.55731 R5 2.66915 -0.00033 -0.00517 0.00628 0.00111 2.67026 R6 1.84615 -0.00256 -0.00545 0.00442 -0.00104 1.84512 R7 2.57133 -0.00253 -0.00406 0.00120 -0.00277 2.56855 R8 2.54217 0.00381 0.00796 -0.00019 0.00786 2.55002 R9 2.73649 0.00051 -0.00438 0.00222 -0.00217 2.73432 R10 2.50829 -0.00069 -0.00105 0.00104 -0.00005 2.50824 R11 2.56868 0.00025 0.00019 -0.00245 -0.00236 2.56632 R12 2.50837 -0.00481 -0.00816 0.00097 -0.00721 2.50115 R13 2.47342 -0.00264 -0.00239 -0.00226 -0.00473 2.46869 R14 2.60824 -0.00142 -0.00262 0.00140 -0.00117 2.60707 R15 2.21042 0.00189 -0.00069 -0.00090 -0.00158 2.20883 R16 2.04567 -0.00089 -0.00197 0.00008 -0.00189 2.04378 R17 2.04651 -0.00121 -0.00230 0.00135 -0.00095 2.04557 R18 2.92425 0.00468 0.00731 0.00172 0.00903 2.93328 R19 2.06353 -0.00010 -0.00043 0.00155 0.00112 2.06465 R20 2.06435 -0.00003 0.00041 0.00194 0.00235 2.06670 R21 2.95427 -0.00250 0.00322 -0.00327 -0.00005 2.95422 R22 2.86462 0.00381 0.00740 -0.00997 -0.00257 2.86205 R23 2.88673 0.00049 0.00038 -0.00399 -0.00362 2.88312 R24 2.83835 -0.00297 -0.00326 -0.00299 -0.00625 2.83211 R25 2.07066 -0.00144 -0.00278 0.00330 0.00052 2.07118 R26 2.06462 0.00011 -0.00002 -0.00034 -0.00036 2.06426 R27 2.06524 -0.00044 -0.00156 0.00329 0.00173 2.06697 R28 2.06476 0.00032 0.00082 -0.00048 0.00033 2.06509 R29 2.59756 0.00150 0.00156 0.00082 0.00249 2.60005 R30 2.04122 0.00027 0.00060 -0.00035 0.00025 2.04147 R31 2.76706 -0.00103 -0.00118 -0.00084 -0.00202 2.76505 R32 2.69101 0.00181 -0.00104 0.00439 0.00335 2.69436 R33 2.65331 -0.00012 0.00066 -0.00273 -0.00207 2.65124 R34 2.65082 0.00089 0.00233 -0.00612 -0.00380 2.64703 R35 2.61609 -0.00067 -0.00212 0.00290 0.00079 2.61688 R36 2.05100 0.00010 0.00003 0.00128 0.00131 2.05232 R37 2.65151 0.00215 0.00330 -0.00518 -0.00188 2.64963 R38 2.04893 0.00020 0.00087 -0.00036 0.00051 2.04944 R39 2.65190 -0.00088 0.00013 -0.00229 -0.00217 2.64973 R40 2.61904 -0.00125 -0.00242 0.00266 0.00023 2.61927 R41 2.04869 0.00056 0.00150 -0.00154 -0.00004 2.04865 R42 2.04860 0.00044 0.00088 0.00020 0.00108 2.04969 R43 2.63783 -0.00036 -0.00007 -0.00220 -0.00224 2.63559 R44 2.63489 0.00243 0.00155 0.00306 0.00463 2.63953 R45 2.61881 0.00044 0.00182 -0.00300 -0.00118 2.61763 R46 2.04512 0.00033 0.00067 0.00049 0.00116 2.04628 R47 2.61835 0.00020 0.00241 -0.00462 -0.00224 2.61611 R48 2.62990 -0.00073 -0.00187 0.00405 0.00215 2.63205 R49 2.04777 -0.00006 0.00028 -0.00096 -0.00068 2.04709 R50 2.61833 -0.00055 -0.00073 -0.00112 -0.00186 2.61647 R51 2.04827 0.00007 0.00005 0.00044 0.00050 2.04877 A1 1.56095 -0.00115 -0.00069 -0.00148 -0.00251 1.55844 A2 1.84038 0.00320 0.01586 -0.00407 0.01179 1.85217 A3 1.91272 0.00109 0.00236 0.00441 0.00646 1.91918 A4 2.13869 -0.00466 -0.01377 -0.00030 -0.01459 2.12410 A5 2.22526 0.00359 0.01298 -0.01224 0.00009 2.22535 A6 1.78136 -0.00293 -0.00562 -0.00951 -0.01495 1.76641 A7 1.78188 -0.00156 -0.00226 -0.00631 -0.00861 1.77327 A8 1.95712 -0.00183 -0.00367 0.00305 -0.00090 1.95622 A9 2.01582 0.00332 0.00624 0.01058 0.01680 2.03262 A10 2.11870 -0.00196 -0.00484 -0.00455 -0.00938 2.10932 A11 2.14857 -0.00135 -0.00135 -0.00608 -0.00742 2.14115 A12 1.93299 0.00008 -0.00076 0.00081 0.00018 1.93317 A13 2.13382 0.00065 0.00088 0.00973 0.01054 2.14436 A14 2.21631 -0.00074 -0.00016 -0.01055 -0.01078 2.20553 A15 1.95434 0.00673 0.01280 0.03991 0.05282 2.00716 A16 1.86092 -0.00054 0.01579 -0.02611 -0.01041 1.85051 A17 1.90222 -0.00334 -0.01451 0.00699 -0.00729 1.89493 A18 1.92678 -0.00052 0.00660 -0.01032 -0.00376 1.92302 A19 1.92358 -0.00318 -0.01798 -0.00811 -0.02618 1.89740 A20 1.89405 0.00078 -0.00276 -0.00372 -0.00683 1.88722 A21 1.92020 -0.00105 -0.00462 0.01347 0.00848 1.92868 A22 1.93964 -0.00115 -0.01339 0.00240 -0.01106 1.92858 A23 1.86853 -0.00089 -0.00370 -0.00697 -0.01114 1.85739 A24 1.90492 -0.00137 -0.00116 -0.02745 -0.02848 1.87644 A25 1.90953 0.00441 0.01694 0.02790 0.04486 1.95439 A26 1.92068 0.00017 0.00616 -0.00810 -0.00160 1.91908 A27 1.94206 0.00125 -0.00325 0.01349 0.01026 1.95231 A28 1.94484 -0.00568 -0.02280 0.01490 -0.00791 1.93694 A29 1.86863 0.00196 0.01187 -0.01385 -0.00205 1.86658 A30 1.91869 0.00274 0.00710 -0.01379 -0.00651 1.91217 A31 1.90164 -0.00120 0.00373 0.00069 0.00444 1.90609 A32 1.88601 0.00095 0.00404 -0.00204 0.00196 1.88797 A33 1.92927 -0.00038 -0.00394 0.00482 0.00088 1.93015 A34 1.93177 -0.00004 0.00024 0.00006 0.00030 1.93207 A35 1.92901 0.00054 0.00277 -0.00272 0.00006 1.92907 A36 1.89272 0.00010 0.00094 -0.00148 -0.00053 1.89218 A37 1.89189 -0.00010 -0.00099 0.00074 -0.00026 1.89163 A38 1.88797 -0.00013 0.00101 -0.00152 -0.00050 1.88747 A39 1.98470 0.00220 0.00280 0.00014 0.00299 1.98770 A40 2.13680 0.00229 0.00800 -0.01501 -0.00647 2.13033 A41 2.16082 -0.00444 -0.00997 0.01331 0.00388 2.16471 A42 1.93479 -0.00098 -0.00330 0.00479 0.00122 1.93602 A43 2.09894 0.00044 0.00265 -0.00163 0.00076 2.09970 A44 2.24843 0.00061 0.00151 -0.00223 -0.00097 2.24747 A45 1.98583 0.00191 0.00621 -0.00573 0.00037 1.98619 A46 2.09638 -0.00312 -0.00863 0.00468 -0.00405 2.09232 A47 2.20098 0.00120 0.00240 0.00110 0.00340 2.20438 A48 2.11274 0.00155 0.00298 0.00321 0.00618 2.11892 A49 2.10242 -0.00230 -0.00605 0.00065 -0.00541 2.09701 A50 2.06803 0.00075 0.00307 -0.00388 -0.00083 2.06720 A51 2.11401 -0.00151 -0.00296 0.00157 -0.00139 2.11262 A52 2.09578 0.00070 0.00142 -0.00017 0.00125 2.09703 A53 2.07336 0.00081 0.00152 -0.00141 0.00011 2.07348 A54 2.09162 0.00069 0.00035 0.00316 0.00351 2.09513 A55 2.10054 -0.00059 -0.00049 0.00065 0.00016 2.10070 A56 2.09100 -0.00010 0.00014 -0.00381 -0.00367 2.08734 A57 2.09046 0.00575 0.00562 0.00255 0.00817 2.09863 A58 2.10481 -0.00593 -0.00728 0.00324 -0.00404 2.10077 A59 2.08791 0.00019 0.00166 -0.00580 -0.00414 2.08377 A60 2.09367 -0.00075 -0.00143 0.00315 0.00172 2.09540 A61 2.09026 0.00025 0.00050 -0.00276 -0.00226 2.08800 A62 2.09926 0.00050 0.00093 -0.00040 0.00053 2.09979 A63 2.11113 0.00063 -0.00070 0.00180 0.00109 2.11222 A64 2.08153 -0.00032 -0.00117 -0.00121 -0.00238 2.07915 A65 2.09049 -0.00031 0.00189 -0.00064 0.00124 2.09173 A66 2.11160 -0.00409 -0.00588 -0.00329 -0.00946 2.10215 A67 2.12818 0.00527 0.00759 0.00143 0.00873 2.13692 A68 2.04298 -0.00117 -0.00152 0.00278 0.00109 2.04407 A69 2.09002 0.00084 0.00280 -0.00448 -0.00163 2.08839 A70 2.09293 -0.00067 -0.00359 0.00353 -0.00009 2.09283 A71 2.10024 -0.00017 0.00079 0.00095 0.00171 2.10195 A72 2.06610 0.00037 0.00353 -0.00426 -0.00074 2.06536 A73 2.07410 0.00006 0.00101 -0.00263 -0.00162 2.07248 A74 2.14298 -0.00043 -0.00454 0.00689 0.00235 2.14533 A75 2.05907 0.00034 0.00323 -0.00333 -0.00014 2.05893 A76 2.10533 -0.00041 -0.00487 0.00516 0.00030 2.10563 A77 2.11878 0.00007 0.00164 -0.00181 -0.00016 2.11862 A78 2.08073 0.00014 -0.00086 0.00010 -0.00076 2.07996 A79 2.11828 0.00004 0.00212 -0.00252 -0.00039 2.11789 A80 2.08418 -0.00018 -0.00127 0.00243 0.00116 2.08534 A81 2.07352 0.00233 0.00398 -0.00137 0.00262 2.07614 A82 2.05909 -0.00261 -0.00514 0.00335 -0.00178 2.05731 A83 2.15054 0.00028 0.00093 -0.00187 -0.00086 2.14968 A84 3.40089 -0.02356 -0.25739 0.00464 -0.25275 3.14814 A85 3.21022 -0.00356 -0.06568 0.08080 0.01512 3.22533 D1 0.04568 -0.00224 -0.04614 -0.01196 -0.05803 -0.01235 D2 -3.13896 -0.00095 0.00455 -0.05050 -0.04626 3.09796 D3 -0.04249 0.00243 0.04741 0.01286 0.06027 0.01778 D4 -3.13968 0.00086 0.02075 -0.00716 0.01358 -3.12610 D5 1.26938 -0.00234 -0.02220 -0.02823 -0.05042 1.21895 D6 -0.84247 0.00083 -0.00910 -0.00430 -0.01323 -0.85570 D7 -2.94037 0.00184 -0.00663 0.00854 0.00174 -2.93863 D8 0.00324 0.00013 0.00437 0.00494 0.00933 0.01257 D9 3.03083 0.00063 0.01997 -0.06666 -0.04636 2.98447 D10 -0.00376 -0.00028 -0.00596 -0.00601 -0.01211 -0.01587 D11 -3.13387 0.00023 -0.00324 -0.00428 -0.00769 -3.14156 D12 -3.02419 -0.00012 -0.02056 0.06901 0.04884 -2.97534 D13 0.12889 0.00039 -0.01784 0.07074 0.05326 0.18214 D14 -1.39435 0.00239 0.03756 0.20827 0.24554 -1.14881 D15 2.77974 -0.00058 0.01090 0.21439 0.22523 3.00497 D16 0.73846 0.00050 0.01320 0.22923 0.24229 0.98075 D17 1.61176 0.00267 0.05503 0.12452 0.17958 1.79134 D18 -0.49734 -0.00030 0.02837 0.13064 0.15928 -0.33806 D19 -2.53862 0.00078 0.03067 0.14548 0.17634 -2.36228 D20 -0.00181 0.00005 -0.00160 -0.00250 -0.00408 -0.00588 D21 3.12529 0.00005 0.00263 -0.00692 -0.00430 3.12099 D22 -0.00033 -0.00020 -0.00179 -0.00090 -0.00275 -0.00307 D23 -3.12714 -0.00020 -0.00608 0.00359 -0.00251 -3.12965 D24 0.00244 0.00027 0.00454 0.00410 0.00870 0.01113 D25 3.13187 -0.00025 0.00167 0.00243 0.00427 3.13614 D26 -0.03554 0.00154 0.03137 0.00740 0.03877 0.00324 D27 -3.13340 0.00004 -0.02003 0.04735 0.02703 -3.10636 D28 0.00186 0.00030 0.00629 0.00290 0.00909 0.01095 D29 -3.13662 -0.00017 -0.00341 -0.01501 -0.01843 3.12814 D30 1.25076 -0.00093 -0.03942 0.14416 0.10480 1.35556 D31 -2.89987 -0.00391 -0.05961 0.13794 0.07831 -2.82157 D32 -0.79735 -0.00184 -0.04223 0.12822 0.08556 -0.71179 D33 -2.96193 0.00238 -0.00633 0.13023 0.12405 -2.83789 D34 -0.82939 -0.00060 -0.02653 0.12400 0.09755 -0.73183 D35 1.27314 0.00147 -0.00915 0.11428 0.10481 1.37794 D36 -0.86980 0.00098 -0.01704 0.11382 0.09713 -0.77266 D37 1.26275 -0.00201 -0.03723 0.10760 0.07064 1.33339 D38 -2.91791 0.00006 -0.01986 0.09788 0.07790 -2.84002 D39 -1.00707 -0.00042 0.01478 -0.03094 -0.01600 -1.02307 D40 1.14111 -0.00006 0.00551 -0.02831 -0.02277 1.11834 D41 -3.08326 -0.00088 0.00476 -0.03091 -0.02599 -3.10925 D42 -3.12786 0.00255 0.02976 -0.03105 -0.00132 -3.12918 D43 -0.97969 0.00290 0.02048 -0.02841 -0.00808 -0.98777 D44 1.07913 0.00209 0.01974 -0.03101 -0.01131 1.06782 D45 1.05965 -0.00213 0.00576 -0.04325 -0.03749 1.02216 D46 -3.07536 -0.00177 -0.00352 -0.04062 -0.04426 -3.11962 D47 -1.01655 -0.00259 -0.00426 -0.04322 -0.04748 -1.06403 D48 0.01626 -0.00100 0.00812 0.03439 0.04257 0.05883 D49 -3.09335 -0.00128 0.00007 -0.00084 -0.00069 -3.09403 D50 2.09660 -0.00035 0.00976 0.06176 0.07141 2.16801 D51 -1.01301 -0.00063 0.00171 0.02652 0.02815 -0.98486 D52 -2.09371 0.00083 0.02303 0.04039 0.06343 -2.03028 D53 1.07987 0.00055 0.01499 0.00516 0.02017 1.10004 D54 1.03529 -0.00225 -0.01612 0.03341 0.01729 1.05259 D55 3.13267 -0.00239 -0.01736 0.03476 0.01740 -3.13312 D56 -1.05925 -0.00223 -0.01412 0.03113 0.01700 -1.04225 D57 -1.12780 0.00219 0.01024 0.01473 0.02494 -1.10286 D58 0.96957 0.00205 0.00900 0.01608 0.02505 0.99463 D59 3.06084 0.00221 0.01224 0.01245 0.02466 3.08550 D60 3.09162 0.00015 -0.00115 0.02486 0.02375 3.11537 D61 -1.09419 0.00001 -0.00239 0.02621 0.02385 -1.07034 D62 0.99708 0.00017 0.00085 0.02258 0.02346 1.02054 D63 2.27076 -0.00038 -0.03645 0.10393 0.06745 2.33821 D64 -0.91827 0.00123 0.01935 0.06105 0.08037 -0.83790 D65 -1.85095 -0.00079 -0.05137 0.12179 0.07044 -1.78051 D66 1.24320 0.00082 0.00443 0.07891 0.08336 1.32656 D67 0.22244 -0.00011 -0.04030 0.11353 0.07323 0.29568 D68 -2.96659 0.00150 0.01550 0.07065 0.08615 -2.88044 D69 0.03251 -0.00203 -0.04090 -0.01175 -0.05261 -0.02010 D70 -3.11242 -0.00153 -0.03047 0.00743 -0.02302 -3.13544 D71 3.12487 -0.00029 -0.01134 0.01049 -0.00084 3.12402 D72 -0.02006 0.00020 -0.00091 0.02967 0.02874 0.00869 D73 3.01158 0.00024 -0.00028 -0.01926 -0.01954 2.99204 D74 -0.13188 0.00026 0.00233 -0.03189 -0.02957 -0.16145 D75 -0.12649 -0.00029 -0.01125 -0.03953 -0.05078 -0.17726 D76 3.01323 -0.00027 -0.00864 -0.05217 -0.06080 2.95243 D77 3.13824 0.00001 -0.00005 -0.01503 -0.01511 3.12313 D78 -0.01219 -0.00004 -0.00222 -0.01630 -0.01856 -0.03075 D79 -0.00152 -0.00001 -0.00261 -0.00264 -0.00525 -0.00677 D80 3.13124 -0.00006 -0.00478 -0.00392 -0.00870 3.12254 D81 -3.13966 0.00003 -0.00033 0.01935 0.01899 -3.12067 D82 -0.00636 0.00008 0.00249 0.01145 0.01391 0.00755 D83 0.00011 0.00005 0.00221 0.00705 0.00926 0.00937 D84 3.13341 0.00010 0.00503 -0.00086 0.00419 3.13760 D85 0.00325 -0.00010 -0.00014 -0.00203 -0.00218 0.00107 D86 3.13849 0.00003 0.00100 -0.00177 -0.00078 3.13771 D87 -3.12961 -0.00005 0.00201 -0.00078 0.00121 -3.12840 D88 0.00562 0.00008 0.00314 -0.00051 0.00262 0.00824 D89 3.13516 0.00025 0.00475 -0.00003 0.00471 3.13987 D90 -0.00356 0.00017 0.00330 0.00245 0.00575 0.00220 D91 -0.00011 0.00012 0.00363 -0.00031 0.00331 0.00319 D92 -3.13883 0.00004 0.00218 0.00218 0.00435 -3.13448 D93 -3.13651 -0.00023 -0.00517 0.00439 -0.00079 -3.13730 D94 0.00657 -0.00018 -0.00491 0.00545 0.00053 0.00710 D95 0.00218 -0.00013 -0.00370 0.00188 -0.00181 0.00037 D96 -3.13792 -0.00008 -0.00343 0.00294 -0.00049 -3.13841 D97 -0.00046 0.00002 0.00092 -0.00671 -0.00580 -0.00626 D98 -3.13372 -0.00003 -0.00190 0.00124 -0.00067 -3.13439 D99 3.13963 -0.00003 0.00066 -0.00778 -0.00713 3.13250 D100 0.00637 -0.00008 -0.00216 0.00017 -0.00200 0.00437 D101 -3.12096 -0.00010 -0.00406 -0.02331 -0.02720 3.13502 D102 0.02182 -0.00022 -0.00702 -0.02694 -0.03383 -0.01201 D103 -0.00985 0.00029 0.00373 0.01025 0.01397 0.00412 D104 3.13293 0.00017 0.00077 0.00661 0.00734 3.14027 D105 -0.00936 0.00074 0.01735 0.01101 0.02848 0.01912 D106 3.12212 -0.00008 0.00211 0.02428 0.02658 -3.13448 D107 -3.12017 0.00053 0.00967 -0.02280 -0.01322 -3.13339 D108 0.01131 -0.00029 -0.00556 -0.00953 -0.01512 -0.00381 D109 -3.13986 -0.00009 -0.00116 -0.00110 -0.00226 3.14106 D110 0.00179 -0.00011 -0.00013 -0.00564 -0.00574 -0.00395 D111 0.00054 0.00003 0.00182 0.00255 0.00440 0.00494 D112 -3.14099 0.00002 0.00285 -0.00199 0.00092 -3.14007 D113 -3.13608 -0.00010 -0.00088 -0.00505 -0.00590 3.14120 D114 0.00101 -0.00006 -0.00071 -0.00198 -0.00268 -0.00166 D115 0.00545 -0.00008 -0.00191 -0.00049 -0.00241 0.00304 D116 -3.14064 -0.00004 -0.00174 0.00258 0.00081 -3.13983 D117 -0.00421 0.00009 0.00022 0.00154 0.00173 -0.00248 D118 3.13445 -0.00010 -0.00148 0.00439 0.00291 3.13736 D119 -3.14126 0.00005 0.00007 -0.00157 -0.00152 3.14040 D120 -0.00260 -0.00014 -0.00163 0.00128 -0.00034 -0.00295 D121 3.12727 -0.00069 -0.01139 0.01682 0.00546 3.13273 D122 -0.00428 0.00010 0.00361 0.00368 0.00732 0.00304 D123 -0.01144 -0.00051 -0.00973 0.01403 0.00430 -0.00714 D124 3.14019 0.00028 0.00527 0.00089 0.00616 -3.13684 Item Value Threshold Converged? Maximum Force 0.023558 0.000002 NO RMS Force 0.002226 0.000001 NO Maximum Displacement 1.057061 0.000006 NO RMS Displacement 0.146884 0.000004 NO Predicted change in Energy=-2.255311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.848407 8.143248 6.749049 2 9 0 -1.657436 11.008582 2.988610 3 9 0 2.401491 9.085944 -0.062943 4 8 0 1.254680 8.336210 4.509986 5 7 0 1.055168 11.431720 4.930601 6 7 0 2.400302 11.243158 4.980990 7 7 0 1.892764 13.259513 4.038086 8 7 0 -0.411641 7.357969 6.577591 9 7 0 3.415349 3.681584 12.074760 10 6 0 2.839528 12.371452 4.437145 11 6 0 0.778010 12.622755 4.360043 12 6 0 0.125960 10.368065 5.245006 13 6 0 0.141951 9.169965 4.258245 14 6 0 -1.191393 8.378528 4.457601 15 6 0 -1.271810 7.161180 3.541470 16 6 0 -1.349873 7.944827 5.883382 17 6 0 -2.144833 7.367882 8.102173 18 6 0 -0.836598 7.026221 7.847494 19 6 0 2.716398 4.310081 11.379991 20 6 0 0.075335 6.344507 8.766515 21 6 0 -0.256545 6.150357 10.115774 22 6 0 0.602796 5.485015 10.973972 23 6 0 1.827448 4.993912 10.499634 24 6 0 2.171004 5.185814 9.153809 25 6 0 1.304252 5.855958 8.304807 26 6 0 0.263650 9.623212 2.818256 27 6 0 1.296847 9.145968 2.012085 28 6 0 1.388104 9.565331 0.695060 29 6 0 0.487957 10.447498 0.122308 30 6 0 -0.548987 10.930431 0.916963 31 6 0 -0.641074 10.512481 2.233737 32 1 0 3.899202 12.563479 4.337621 33 1 0 -0.232136 12.983924 4.215483 34 1 0 1.077925 7.898956 5.364920 35 1 0 -2.010147 9.066089 4.216430 36 1 0 -2.722813 7.209070 9.000932 37 1 0 -1.194357 6.533258 10.507407 38 1 0 0.336670 5.344263 12.015866 39 1 0 3.115587 4.805133 8.782178 40 1 0 1.570448 5.996630 7.262785 41 1 0 2.024530 8.455256 2.419448 42 1 0 0.593459 10.749724 -0.912590 43 1 0 -1.282239 11.626558 0.525608 44 1 0 -0.864706 10.828457 5.262862 45 1 0 0.347357 9.997885 6.250004 46 1 0 -0.448937 6.472195 3.745018 47 1 0 -2.214591 6.626945 3.690259 48 1 0 -1.215008 7.465816 2.493528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.875392 0.000000 3 F 8.651782 5.429862 0.000000 4 O 4.678242 4.235159 4.773778 0.000000 5 N 5.418367 3.362825 5.678973 3.130321 0.000000 6 N 6.347001 4.526570 5.485876 3.159849 1.359221 7 N 7.483595 4.332668 5.873322 4.986858 2.199767 8 N 2.565909 5.268754 7.415949 2.829941 4.632446 9 N 9.354372 12.726985 13.325121 9.141106 10.801577 10 C 7.454878 4.917148 5.589027 4.335924 2.076183 11 C 6.238928 3.227658 5.891309 4.315572 1.349413 12 C 4.007345 2.946537 5.915758 2.437765 1.446942 13 C 4.024984 2.868846 4.877011 1.413041 2.530131 14 C 2.837567 3.048329 5.817608 2.447000 3.820046 15 C 3.706572 3.906003 5.494511 2.949893 5.057867 16 C 1.741940 4.226214 7.122756 2.970368 4.341709 17 C 1.710893 6.296092 9.502101 5.039657 6.067426 18 C 2.549845 6.335750 8.792195 4.150719 5.612083 19 C 8.191816 11.593775 12.403579 8.095882 9.750491 20 C 3.981696 7.624977 9.533404 4.845180 6.446243 21 C 4.692995 8.738496 10.921955 6.203757 7.516609 22 C 6.068523 9.969174 11.747999 7.094884 8.490599 23 C 6.771176 10.234068 11.342058 6.882942 8.547276 24 C 6.302679 9.304367 10.010627 5.685924 7.621806 25 C 4.989655 7.973900 9.036370 4.533737 6.521996 26 C 5.227459 2.374625 3.627716 2.345308 2.891229 27 C 6.373963 3.626392 2.351506 2.626213 3.714944 28 C 7.524701 4.076599 1.353268 4.010263 4.640481 29 C 7.768822 3.623978 2.355793 4.929211 4.940658 30 C 6.860681 2.350849 3.614923 4.784665 4.351309 31 C 5.556404 1.359758 4.070251 3.675779 3.315918 32 H 8.419243 5.925687 5.805286 4.989290 3.117858 33 H 6.057720 2.727393 6.358865 4.888619 2.139598 34 H 4.170320 4.774810 5.711607 0.976393 3.559434 35 H 2.822848 2.324914 6.146217 3.358272 3.937309 36 H 2.441197 7.191616 10.579933 6.104055 6.976497 37 H 4.410579 8.762150 11.453324 6.724393 7.756034 38 H 6.761538 10.842155 12.812544 8.132202 9.368797 39 H 7.130627 9.738067 9.852484 5.846631 7.936727 40 H 4.939450 7.335357 7.993796 3.626464 5.936733 41 H 6.525972 4.516668 2.588847 2.230962 4.013090 42 H 8.794366 4.511419 2.599816 5.972152 5.900947 43 H 7.301886 2.566914 4.513422 5.756528 4.990530 44 H 3.654336 2.415178 6.486030 3.357069 2.039666 45 H 3.728489 3.959469 6.701075 2.571393 2.073091 46 H 4.192144 4.755147 5.427448 2.638568 5.316468 47 H 3.472332 4.472301 6.437501 3.953401 5.942696 48 H 4.608293 3.604447 4.715869 3.305003 5.178940 6 7 8 9 10 6 N 0.000000 7 N 2.283057 0.000000 8 N 5.054786 6.825510 0.000000 9 N 10.417739 12.595361 7.640714 0.000000 10 C 1.327303 1.358035 6.347175 11.583546 0.000000 11 C 2.218263 1.323554 5.835303 12.100287 2.078209 12 C 2.451148 3.597044 3.335488 10.108148 3.468379 13 C 3.149705 4.454011 2.994856 10.096304 4.190280 14 C 4.623886 5.788958 2.478692 10.065012 5.673816 15 C 5.676193 6.888455 3.161747 10.338959 6.697184 16 C 5.075146 6.493512 1.306373 8.900323 6.263999 17 C 6.739273 8.217683 2.308333 7.764396 7.956884 18 C 6.039613 7.798393 1.379601 6.865524 7.329112 19 C 9.440058 11.604925 6.491324 1.168864 10.639736 20 C 6.613052 8.571954 2.460820 5.402901 7.918856 21 C 7.704639 9.596766 3.741807 4.838933 8.974103 22 C 8.503121 10.498255 4.885202 3.517748 9.754799 23 C 8.356834 10.491712 5.097519 2.593194 9.602405 24 C 7.359104 9.562042 4.245610 3.513268 8.621325 25 C 6.424252 8.565272 2.860699 4.837062 7.730948 26 C 3.444841 4.167095 4.440715 11.441985 4.099850 27 C 3.798713 4.623964 5.192275 11.644954 4.320246 28 C 4.712626 5.007742 6.535725 12.970188 4.897361 29 C 5.281755 5.021376 7.212846 14.043088 5.277244 30 C 5.031145 4.596539 6.695078 13.883738 5.094139 31 C 4.163083 4.149963 5.373329 12.647587 4.519443 32 H 2.098541 2.144756 7.120265 11.789211 1.081522 33 H 3.247459 2.150028 6.104355 12.712431 3.139963 34 H 3.616597 5.582116 1.995506 8.262671 4.895634 35 H 4.977574 5.731433 3.323850 10.962766 5.873116 36 H 7.660294 9.085222 3.352055 7.718070 8.855393 37 H 8.102223 9.829798 4.090996 5.642519 9.338352 38 H 9.409837 11.345378 5.847206 3.499462 10.634035 39 H 7.510581 9.771297 4.880421 3.491893 8.729531 40 H 5.781116 7.953115 2.500282 5.649619 7.087536 41 H 3.804616 5.071314 4.942583 10.860358 4.480169 42 H 6.184048 5.700563 8.283540 15.053003 6.024491 43 H 5.792973 5.008461 7.456896 14.784209 5.730964 44 H 3.303287 3.874758 3.738726 10.760977 4.096827 45 H 2.715822 4.233094 2.766324 9.123377 3.889884 46 H 5.692792 7.185898 2.968073 9.597125 6.789277 47 H 6.653770 7.809117 3.481625 10.520040 7.687738 48 H 5.790186 6.753579 4.163725 11.294274 6.654485 11 12 13 14 15 11 C 0.000000 12 C 2.508376 0.000000 13 C 3.512363 1.552224 0.000000 14 C 4.679907 2.512705 1.563305 0.000000 15 C 5.890723 3.891003 2.558848 1.525679 0.000000 16 C 5.360172 2.908210 2.523405 1.498687 2.470778 17 C 7.082389 4.724511 4.822102 3.900431 4.648108 18 C 6.788996 4.343661 4.293706 3.666878 4.330066 19 C 11.051586 9.002643 8.998084 8.929870 9.245376 20 C 7.702411 5.347206 5.320916 4.930373 5.457366 21 C 8.722996 6.454437 6.602082 6.152529 6.728596 22 C 9.732527 7.542719 7.674127 7.352185 7.846385 23 C 9.848611 7.706342 7.696445 7.554813 7.919501 24 C 8.957048 6.805636 6.630012 6.599508 6.874110 25 C 7.850327 5.577622 5.358008 5.233794 5.570376 26 C 3.411587 2.542220 1.514534 2.520683 2.990365 27 C 4.227309 3.649147 2.525786 3.572233 3.588370 28 C 4.811668 4.789509 3.795457 4.713706 4.577897 29 C 4.772240 5.136087 4.342555 5.088774 5.058393 30 C 4.059517 4.416307 3.839375 4.411464 4.649491 31 C 3.314850 3.110778 2.552276 3.130843 3.652289 32 H 3.121836 4.458761 5.063514 6.591083 7.520509 33 H 1.082467 2.833878 3.832500 4.710464 5.953113 34 H 4.838801 2.648984 1.927755 2.490586 3.064398 35 H 4.521539 2.704822 2.155010 1.096021 2.151602 36 H 7.943651 5.674658 5.877506 4.935052 5.649197 37 H 8.874811 6.643933 6.913029 6.324965 6.994609 38 H 10.572741 8.433714 8.651855 8.286683 8.814975 39 H 9.280881 7.238485 6.954152 7.072567 7.229470 40 H 7.277320 5.026671 4.597599 4.601115 4.825225 41 H 4.763168 3.904764 2.726918 3.808165 3.714758 42 H 5.598479 6.187100 5.425590 6.135732 6.016272 43 H 4.465414 5.083261 4.689962 5.100835 5.388425 44 H 2.594821 1.092565 2.184768 2.599485 4.071590 45 H 3.263029 1.093651 2.166737 2.864050 4.243201 46 H 6.301828 4.214057 2.809006 2.166361 1.092361 47 H 6.734538 4.678824 3.513239 2.168822 1.093792 48 H 5.835239 4.218042 2.803513 2.165914 1.092800 16 17 18 19 20 16 C 0.000000 17 C 2.426492 0.000000 18 C 2.228234 1.375890 0.000000 19 C 7.743298 6.612549 5.699099 0.000000 20 C 3.592311 2.533336 1.463200 4.236079 0.000000 21 C 4.725319 3.017049 2.499738 3.717963 1.402975 22 C 5.981447 4.397940 3.771211 2.452068 2.426893 23 C 6.333487 5.211772 4.273320 1.425793 2.810286 24 C 5.541157 4.949121 3.760216 2.453620 2.425777 25 C 4.155846 3.771360 2.482315 3.720302 1.400746 26 C 3.849082 6.229534 5.766121 10.370567 6.794642 27 C 4.840951 7.217751 6.564824 10.637603 7.413676 28 C 6.086151 8.495631 7.909090 11.981226 8.788939 29 C 6.544536 8.949518 8.552081 13.014195 9.577427 30 C 5.849834 8.177147 7.959764 12.804950 9.112406 31 C 4.518313 6.825566 6.611091 11.549734 7.782188 32 H 7.160595 8.814559 8.087536 10.913872 8.538892 33 H 5.424363 7.092580 7.003649 11.630115 8.055326 34 H 2.482964 4.261544 3.254265 7.193449 3.871995 35 H 2.114690 4.242764 4.326997 9.812056 5.697325 36 H 3.485029 1.080301 2.218482 6.606745 2.938035 37 H 4.837182 2.717563 2.728762 4.582349 2.162973 38 H 6.871298 5.056667 4.645521 2.671511 3.409849 39 H 6.180698 5.890849 4.628890 2.674521 3.407792 40 H 3.771804 4.048236 2.682501 4.594457 2.148857 41 H 4.862712 7.131573 6.300149 9.897095 6.967057 42 H 7.604552 10.010047 9.625415 14.038640 10.647040 43 H 6.501188 8.734113 8.658621 13.687131 9.882085 44 H 2.989273 4.655749 4.597621 9.629787 5.767588 45 H 2.688875 4.069208 3.575543 8.017496 4.444546 46 H 2.748259 4.760579 4.157828 8.543237 5.050405 47 H 2.700803 4.474242 4.397828 9.424144 5.576011 48 H 3.426186 5.686041 5.385294 10.216841 6.501744 21 22 23 24 25 21 C 0.000000 22 C 1.384792 0.000000 23 C 2.414071 1.402124 0.000000 24 C 2.783651 2.421114 1.402177 0.000000 25 C 2.408808 2.784615 2.415393 1.386058 0.000000 26 C 8.098463 9.151798 9.103816 7.966664 6.736268 27 C 8.778182 9.705653 9.463593 8.212867 7.100885 28 C 10.154643 11.087007 10.826845 9.557382 8.466093 29 C 10.903627 11.933065 11.799353 10.587067 9.418167 30 C 10.370765 11.494459 11.520299 10.404067 9.152323 31 C 9.016790 10.159446 10.240765 9.174343 7.894644 32 H 9.580471 10.247542 9.978022 8.978434 8.213597 33 H 9.028381 10.129556 10.371727 9.537959 8.360081 34 H 5.235363 6.124894 5.946962 4.786611 3.587200 35 H 6.810203 8.081827 8.413585 7.544287 6.164820 36 H 2.906239 4.233784 5.278059 5.297771 4.304968 37 H 1.086039 2.132195 3.391305 3.869559 3.399004 38 H 2.147566 1.084517 2.155023 3.403124 3.869109 39 H 3.867736 3.402987 2.155132 1.084096 2.147801 40 H 3.391325 3.869239 3.398336 2.143377 1.084648 41 H 8.351605 9.166436 8.792562 7.487478 6.473995 42 H 11.979211 13.000292 12.840987 11.609398 10.460142 43 H 11.091082 12.265407 12.375109 11.307251 10.025253 44 H 6.767957 7.957557 8.289354 7.496294 6.219611 45 H 5.487471 6.538128 6.729767 5.908790 4.721591 46 H 6.381781 7.371461 7.279567 6.146047 4.923932 47 H 6.734117 7.892664 8.085324 7.152670 5.854121 48 H 7.794083 8.896399 8.914291 7.811711 6.535234 26 27 28 29 30 26 C 0.000000 27 C 1.394693 0.000000 28 C 2.403270 1.385189 0.000000 29 C 2.828055 2.433011 1.384387 0.000000 30 C 2.446245 2.791184 2.380138 1.392822 0.000000 31 C 1.396778 2.381602 2.717017 2.395217 1.384577 32 H 4.916389 4.884644 5.344413 5.820896 5.844154 33 H 3.673205 4.682164 5.167720 4.868888 3.898393 34 H 3.181446 3.583917 4.967958 5.859019 5.623255 35 H 2.726799 3.975139 4.919086 4.991058 4.061680 36 H 7.278224 8.291757 9.562380 9.981304 9.161038 37 H 8.414075 9.230539 10.589841 11.225050 10.570158 38 H 10.144495 10.744791 12.127802 12.943053 12.456939 39 H 8.180208 8.245290 9.541759 10.664618 10.621204 40 H 5.883337 6.128869 7.476890 8.483420 8.312873 41 H 2.150318 1.082843 2.147282 3.406896 3.873880 42 H 3.911139 3.408887 2.149135 1.083275 2.164510 43 H 3.414586 3.874871 3.377588 2.164816 1.084163 44 H 2.949899 4.250957 5.247423 5.329176 4.358545 45 H 3.453156 4.425749 5.668127 6.145778 5.487659 46 H 3.360890 3.633164 4.716403 5.459381 5.280509 47 H 3.984933 4.635940 5.530347 5.884783 5.383809 48 H 2.635571 3.060084 3.797189 4.172913 3.864285 31 32 33 34 35 31 C 0.000000 32 H 5.408052 0.000000 33 H 3.194148 4.154473 0.000000 34 H 4.426034 5.547317 5.375347 0.000000 35 H 2.810247 6.867812 4.302413 3.495342 0.000000 36 H 7.812881 9.709133 7.902717 5.304916 5.181493 37 H 9.197498 10.018691 9.062299 5.785635 6.830603 38 H 11.106598 11.124935 10.933157 7.163170 8.954928 39 H 9.464059 8.975526 9.947591 5.039986 8.079291 40 H 7.111615 7.556665 7.833111 2.731907 5.614492 41 H 3.372256 4.906249 5.369089 3.143459 4.458799 42 H 3.388174 6.463928 5.654237 6.911491 5.993350 43 H 2.137747 6.500507 4.069440 6.548612 4.550606 44 H 3.053760 5.153755 2.478545 3.516562 2.347977 45 H 4.167999 4.780700 3.659442 2.392197 3.249845 46 H 4.317963 7.507412 6.532301 2.644057 3.063967 47 H 4.437883 8.546343 6.679608 3.906809 2.503613 48 H 3.111119 7.452650 5.863504 3.700005 2.482239 36 37 38 39 40 36 H 0.000000 37 H 2.249970 0.000000 38 H 4.682709 2.456258 0.000000 39 H 6.317727 4.953630 4.297648 0.000000 40 H 4.787824 4.296474 4.953744 2.472989 0.000000 41 H 8.210127 8.914617 10.228313 7.416073 5.450591 42 H 11.036839 12.304113 14.015346 11.648511 9.507005 43 H 9.665432 11.206504 13.195231 11.577722 9.231655 44 H 5.525007 6.786948 8.781956 8.031734 5.768554 45 H 4.977051 5.701403 7.409553 6.406221 4.304848 46 H 5.773918 6.803623 8.384291 6.392019 4.083964 47 H 5.366601 6.893705 8.801701 7.593250 5.242782 48 H 6.684737 8.067983 9.878442 8.085815 5.715163 41 42 43 44 45 41 H 0.000000 42 H 4.291273 0.000000 43 H 4.957671 2.521011 0.000000 44 H 4.697315 6.345758 4.822123 0.000000 45 H 4.457104 7.206149 6.170646 1.770140 0.000000 46 H 3.436235 6.409146 6.134040 4.631818 4.397673 47 H 4.788302 6.787390 5.990027 4.684866 4.947637 48 H 3.388080 5.065199 4.603151 4.370272 4.792022 46 47 48 46 H 0.000000 47 H 1.773268 0.000000 48 H 1.772110 1.770603 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): 0.2419787 0.0677780 0.0642897 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 3118.4161664356 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.026363 -0.025986 0.012432 Rot= 0.999999 0.000781 0.001358 0.000292 Ang= 0.18 deg. B after Tr= 0.043519 -0.036271 0.042285 Rot= 0.999998 0.001514 0.001527 -0.000189 Ang= 0.25 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= 39726963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3551 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3191 2565. Error on total polarization charges = 0.01016 SCF Done: E(RM06L) = -1795.28812195 A.U. after 12 cycles NFock= 12 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 -0.000494157 -0.000848119 0.000040444 2 9 0.000152578 0.000132970 0.000819658 3 9 -0.002085332 0.001066865 0.001585677 4 8 -0.001613274 -0.000265750 0.003739743 5 7 -0.002411884 -0.004161553 -0.003688542 6 7 -0.001350786 0.003035286 -0.001536062 7 7 -0.000133404 -0.001674967 0.001667550 8 7 0.001424009 -0.000966553 -0.000476742 9 7 0.001857344 0.002097303 0.001691966 10 6 0.005261147 0.000613569 0.000597850 11 6 -0.000815982 0.001025431 -0.001186406 12 6 -0.001321382 0.002477078 0.002770185 13 6 0.001402403 -0.001655451 0.001577165 14 6 -0.000357736 0.000579143 -0.000355326 15 6 -0.000773552 -0.000674642 -0.001446382 16 6 -0.000546067 0.001362213 0.001272022 17 6 0.000715421 0.000781155 0.002049338 18 6 -0.001830726 0.000553758 -0.001286666 19 6 -0.003744270 -0.004028303 -0.003662239 20 6 -0.001041718 0.000267801 0.000115602 21 6 -0.000746112 -0.000287677 0.002015839 22 6 -0.001915968 0.001121493 0.000948290 23 6 0.001960652 0.001888023 0.000756617 24 6 0.000727679 0.000606492 -0.001226475 25 6 0.002451995 -0.001675931 -0.000703795 26 6 -0.001132961 0.002392751 -0.001038820 27 6 0.000282203 0.000710841 -0.000066391 28 6 0.003933144 -0.002119984 -0.003134079 29 6 -0.002219239 0.001200391 0.001120821 30 6 0.000663136 0.000042554 -0.001103881 31 6 0.001373206 -0.000529309 0.000406799 32 1 0.000333443 -0.000077762 -0.000092510 33 1 0.000319434 -0.001388524 0.000109809 34 1 0.000464259 0.000647401 -0.001671990 35 1 0.000126274 -0.001290271 -0.000135992 36 1 -0.000035213 -0.000262624 0.000227797 37 1 0.000241141 -0.000193198 -0.000158988 38 1 -0.000430742 0.000279211 0.000117142 39 1 0.000526409 0.000109566 -0.000436292 40 1 0.000209671 -0.000147876 0.000016360 41 1 -0.000432493 0.000305328 -0.000363559 42 1 0.000238511 -0.000056139 -0.000216779 43 1 -0.000006252 -0.000122224 0.000209910 44 1 -0.000203160 -0.000551528 0.000649691 45 1 -0.000241431 -0.000386414 -0.000409854 46 1 0.000443418 0.000056773 0.000144979 47 1 0.000900629 0.000411064 0.000041531 48 1 -0.000124266 -0.000399662 -0.000295016 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261147 RMS 0.001455589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006783396 RMS 0.001147775 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 18 19 20 17 DE= 1.45D-03 DEPred=-2.26D-04 R=-6.43D+00 Trust test=-6.43D+00 RLast= 6.74D-01 DXMaxT set to 6.75D-02 ITU= -1 0 -1 1 -1 -1 0 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 -0.93487. Iteration 1 RMS(Cart)= 0.15449881 RMS(Int)= 0.00869146 Iteration 2 RMS(Cart)= 0.01484655 RMS(Int)= 0.00007671 Iteration 3 RMS(Cart)= 0.00018721 RMS(Int)= 0.00000822 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29179 0.00095 0.00007 0.00000 0.00007 3.29186 R2 3.23312 0.00056 0.00278 0.00000 0.00279 3.23590 R3 2.56957 0.00039 0.00163 0.00000 0.00163 2.57120 R4 2.55731 -0.00283 -0.01035 0.00000 -0.01035 2.54695 R5 2.67026 -0.00076 -0.00588 0.00000 -0.00588 2.66438 R6 1.84512 -0.00184 -0.00414 0.00000 -0.00414 1.84098 R7 2.56855 0.00154 -0.00120 0.00000 -0.00121 2.56734 R8 2.55002 -0.00060 0.00011 0.00000 0.00010 2.55012 R9 2.73432 -0.00026 -0.00208 0.00000 -0.00208 2.73224 R10 2.50824 -0.00045 -0.00093 0.00000 -0.00093 2.50731 R11 2.56632 0.00035 0.00238 0.00000 0.00239 2.56871 R12 2.50115 0.00171 -0.00089 0.00000 -0.00089 2.50026 R13 2.46869 -0.00009 0.00218 0.00000 0.00218 2.47087 R14 2.60707 -0.00035 -0.00136 0.00000 -0.00136 2.60571 R15 2.20883 0.00099 0.00084 0.00000 0.00084 2.20967 R16 2.04378 0.00032 -0.00008 0.00000 -0.00008 2.04370 R17 2.04557 -0.00078 -0.00127 0.00000 -0.00127 2.04430 R18 2.93328 -0.00154 -0.00160 0.00000 -0.00160 2.93168 R19 2.06465 -0.00004 -0.00145 0.00000 -0.00145 2.06320 R20 2.06670 -0.00029 -0.00182 0.00000 -0.00182 2.06489 R21 2.95422 0.00063 0.00306 0.00000 0.00306 2.95728 R22 2.86205 0.00266 0.00933 0.00000 0.00933 2.87138 R23 2.88312 0.00139 0.00373 0.00000 0.00373 2.88685 R24 2.83211 0.00111 0.00279 0.00000 0.00279 2.83490 R25 2.07118 -0.00087 -0.00309 0.00000 -0.00309 2.06809 R26 2.06426 0.00032 0.00032 0.00000 0.00032 2.06458 R27 2.06697 -0.00097 -0.00308 0.00000 -0.00308 2.06389 R28 2.06509 0.00017 0.00045 0.00000 0.00045 2.06555 R29 2.60005 -0.00045 -0.00087 0.00000 -0.00087 2.59919 R30 2.04147 0.00025 0.00032 0.00000 0.00032 2.04180 R31 2.76505 -0.00029 0.00078 0.00000 0.00078 2.76583 R32 2.69436 -0.00141 -0.00410 0.00000 -0.00410 2.69026 R33 2.65124 0.00111 0.00255 0.00000 0.00255 2.65379 R34 2.64703 0.00270 0.00573 0.00000 0.00573 2.65275 R35 2.61688 -0.00135 -0.00272 0.00000 -0.00272 2.61416 R36 2.05232 -0.00033 -0.00120 0.00000 -0.00120 2.05112 R37 2.64963 0.00238 0.00485 0.00000 0.00485 2.65448 R38 2.04944 0.00012 0.00034 0.00000 0.00034 2.04978 R39 2.64973 0.00108 0.00214 0.00000 0.00214 2.65188 R40 2.61927 -0.00140 -0.00249 0.00000 -0.00249 2.61678 R41 2.04865 0.00057 0.00145 0.00000 0.00145 2.05009 R42 2.04969 0.00002 -0.00019 0.00000 -0.00019 2.04950 R43 2.63559 0.00108 0.00203 0.00000 0.00203 2.63762 R44 2.63953 -0.00151 -0.00288 0.00000 -0.00288 2.63665 R45 2.61763 0.00129 0.00281 0.00000 0.00281 2.62044 R46 2.04628 -0.00062 -0.00045 0.00000 -0.00045 2.04582 R47 2.61611 0.00129 0.00435 0.00000 0.00435 2.62046 R48 2.63205 -0.00105 -0.00376 0.00000 -0.00376 2.62829 R49 2.04709 0.00021 0.00090 0.00000 0.00090 2.04799 R50 2.61647 0.00021 0.00105 0.00000 0.00105 2.61752 R51 2.04877 -0.00015 -0.00042 0.00000 -0.00042 2.04836 A1 1.55844 0.00024 0.00170 0.00000 0.00170 1.56014 A2 1.85217 0.00038 0.00383 0.00000 0.00383 1.85600 A3 1.91918 -0.00196 -0.00383 0.00000 -0.00380 1.91538 A4 2.12410 0.00029 0.00076 0.00000 0.00082 2.12492 A5 2.22535 0.00176 0.01207 0.00000 0.01213 2.23748 A6 1.76641 0.00355 0.00871 0.00000 0.00869 1.77510 A7 1.77327 0.00228 0.00594 0.00000 0.00594 1.77921 A8 1.95622 -0.00057 -0.00259 0.00000 -0.00260 1.95362 A9 2.03262 -0.00358 -0.00986 0.00000 -0.00986 2.02276 A10 2.10932 0.00169 0.00424 0.00000 0.00424 2.11355 A11 2.14115 0.00189 0.00567 0.00000 0.00567 2.14682 A12 1.93317 -0.00030 -0.00088 0.00000 -0.00090 1.93227 A13 2.14436 -0.00097 -0.00902 0.00000 -0.00902 2.13534 A14 2.20553 0.00126 0.00993 0.00000 0.00994 2.21547 A15 2.00716 -0.00678 -0.03740 0.00000 -0.03740 1.96976 A16 1.85051 0.00286 0.02451 0.00000 0.02450 1.87501 A17 1.89493 0.00207 -0.00677 0.00000 -0.00675 1.88818 A18 1.92302 0.00132 0.00969 0.00000 0.00968 1.93270 A19 1.89740 0.00177 0.00764 0.00000 0.00767 1.90507 A20 1.88722 -0.00101 0.00380 0.00000 0.00381 1.89103 A21 1.92868 -0.00036 -0.01226 0.00000 -0.01225 1.91643 A22 1.92858 -0.00207 -0.00219 0.00000 -0.00219 1.92639 A23 1.85739 0.00259 0.00695 0.00000 0.00696 1.86436 A24 1.87644 0.00277 0.02554 0.00000 0.02553 1.90197 A25 1.95439 -0.00386 -0.02608 0.00000 -0.02607 1.92832 A26 1.91908 0.00081 0.00726 0.00000 0.00725 1.92633 A27 1.95231 -0.00054 -0.01263 0.00000 -0.01263 1.93968 A28 1.93694 -0.00176 -0.01395 0.00000 -0.01395 1.92298 A29 1.86658 0.00127 0.01303 0.00000 0.01303 1.87961 A30 1.91217 0.00165 0.01273 0.00000 0.01274 1.92492 A31 1.90609 -0.00057 -0.00066 0.00000 -0.00066 1.90542 A32 1.88797 -0.00005 0.00194 0.00000 0.00194 1.88991 A33 1.93015 -0.00055 -0.00451 0.00000 -0.00451 1.92564 A34 1.93207 -0.00013 -0.00006 0.00000 -0.00006 1.93201 A35 1.92907 0.00081 0.00254 0.00000 0.00254 1.93161 A36 1.89218 0.00020 0.00138 0.00000 0.00138 1.89356 A37 1.89163 -0.00012 -0.00069 0.00000 -0.00069 1.89095 A38 1.88747 -0.00020 0.00142 0.00000 0.00142 1.88889 A39 1.98770 -0.00013 -0.00018 0.00000 -0.00017 1.98752 A40 2.13033 0.00223 0.01354 0.00000 0.01356 2.14389 A41 2.16471 -0.00210 -0.01296 0.00000 -0.01294 2.15176 A42 1.93602 -0.00102 -0.00423 0.00000 -0.00423 1.93179 A43 2.09970 0.00070 0.00176 0.00000 0.00177 2.10147 A44 2.24747 0.00032 0.00232 0.00000 0.00233 2.24979 A45 1.98619 0.00150 0.00547 0.00000 0.00548 1.99167 A46 2.09232 -0.00120 -0.00429 0.00000 -0.00428 2.08804 A47 2.20438 -0.00029 -0.00093 0.00000 -0.00093 2.20345 A48 2.11892 -0.00079 -0.00299 0.00000 -0.00298 2.11593 A49 2.09701 -0.00022 -0.00060 0.00000 -0.00060 2.09641 A50 2.06720 0.00102 0.00365 0.00000 0.00365 2.07085 A51 2.11262 -0.00057 -0.00147 0.00000 -0.00147 2.11115 A52 2.09703 0.00027 0.00016 0.00000 0.00016 2.09719 A53 2.07348 0.00030 0.00132 0.00000 0.00132 2.07479 A54 2.09513 -0.00061 -0.00295 0.00000 -0.00295 2.09218 A55 2.10070 -0.00022 -0.00061 0.00000 -0.00061 2.10010 A56 2.08734 0.00083 0.00356 0.00000 0.00356 2.09089 A57 2.09863 -0.00028 -0.00238 0.00000 -0.00238 2.09625 A58 2.10077 -0.00112 -0.00304 0.00000 -0.00304 2.09774 A59 2.08377 0.00140 0.00542 0.00000 0.00542 2.08919 A60 2.09540 -0.00087 -0.00295 0.00000 -0.00295 2.09245 A61 2.08800 0.00077 0.00257 0.00000 0.00257 2.09058 A62 2.09979 0.00010 0.00037 0.00000 0.00037 2.10016 A63 2.11222 -0.00036 -0.00168 0.00000 -0.00168 2.11054 A64 2.07915 0.00044 0.00113 0.00000 0.00113 2.08029 A65 2.09173 -0.00008 0.00061 0.00000 0.00061 2.09234 A66 2.10215 0.00364 0.00333 0.00000 0.00335 2.10549 A67 2.13692 -0.00312 -0.00106 0.00000 -0.00105 2.13587 A68 2.04407 -0.00051 -0.00244 0.00000 -0.00243 2.04164 A69 2.08839 0.00025 0.00414 0.00000 0.00414 2.09253 A70 2.09283 -0.00001 -0.00328 0.00000 -0.00327 2.08956 A71 2.10195 -0.00024 -0.00086 0.00000 -0.00085 2.10109 A72 2.06536 0.00052 0.00399 0.00000 0.00399 2.06936 A73 2.07248 0.00046 0.00246 0.00000 0.00246 2.07494 A74 2.14533 -0.00098 -0.00645 0.00000 -0.00645 2.13888 A75 2.05893 0.00032 0.00315 0.00000 0.00315 2.06208 A76 2.10563 -0.00041 -0.00484 0.00000 -0.00484 2.10080 A77 2.11862 0.00009 0.00169 0.00000 0.00168 2.12030 A78 2.07996 -0.00000 -0.00009 0.00000 -0.00009 2.07987 A79 2.11789 0.00019 0.00236 0.00000 0.00236 2.12024 A80 2.08534 -0.00019 -0.00227 0.00000 -0.00227 2.08306 A81 2.07614 -0.00126 0.00128 0.00000 0.00128 2.07742 A82 2.05731 0.00034 -0.00315 0.00000 -0.00315 2.05417 A83 2.14968 0.00092 0.00168 0.00000 0.00168 2.15135 A84 3.14814 -0.00042 -0.00464 0.00000 -0.00464 3.14350 A85 3.22533 -0.00550 -0.07561 0.00000 -0.07561 3.14972 D1 -0.01235 0.00062 0.01106 0.00000 0.01106 -0.00129 D2 3.09796 0.00070 0.04751 0.00000 0.04749 -3.13774 D3 0.01778 -0.00059 -0.01197 0.00000 -0.01198 0.00581 D4 -3.12610 -0.00016 0.00673 0.00000 0.00673 -3.11937 D5 1.21895 0.00179 0.02636 0.00000 0.02635 1.24530 D6 -0.85570 -0.00011 0.00385 0.00000 0.00385 -0.85185 D7 -2.93863 -0.00149 -0.00783 0.00000 -0.00782 -2.94645 D8 0.01257 0.00048 -0.00463 0.00000 -0.00463 0.00793 D9 2.98447 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-0.00066 -0.04402 0.00000 -0.04405 3.13278 D28 0.01095 0.00003 -0.00261 0.00000 -0.00261 0.00834 D29 3.12814 0.00035 0.01404 0.00000 0.01404 -3.14101 D30 1.35556 0.00008 -0.13487 0.00000 -0.13488 1.22068 D31 -2.82157 -0.00094 -0.12901 0.00000 -0.12901 -2.95058 D32 -0.71179 -0.00046 -0.11952 0.00000 -0.11951 -0.83130 D33 -2.83789 0.00010 -0.12189 0.00000 -0.12190 -2.95979 D34 -0.73183 -0.00091 -0.11603 0.00000 -0.11603 -0.84786 D35 1.37794 -0.00043 -0.10654 0.00000 -0.10653 1.27141 D36 -0.77266 0.00071 -0.10676 0.00000 -0.10677 -0.87943 D37 1.33339 -0.00031 -0.10089 0.00000 -0.10090 1.23249 D38 -2.84002 0.00018 -0.09141 0.00000 -0.09140 -2.93141 D39 -1.02307 -0.00081 0.02879 0.00000 0.02879 -0.99427 D40 1.11834 -0.00034 0.02644 0.00000 0.02643 1.14478 D41 -3.10925 -0.00061 0.02876 0.00000 0.02875 -3.08050 D42 -3.12918 -0.00087 0.02909 0.00000 0.02909 -3.10009 D43 -0.98777 -0.00040 0.02673 0.00000 0.02672 -0.96105 D44 1.06782 -0.00067 0.02905 0.00000 0.02905 1.09687 D45 1.02216 0.00162 0.04043 0.00000 0.04045 1.06260 D46 -3.11962 0.00209 0.03808 0.00000 0.03808 -3.08154 D47 -1.06403 0.00182 0.04040 0.00000 0.04041 -1.02362 D48 0.05883 0.00036 -0.03220 0.00000 -0.03221 0.02663 D49 -3.09403 0.00075 0.00071 0.00000 0.00070 -3.09333 D50 2.16801 -0.00067 -0.05763 0.00000 -0.05763 2.11038 D51 -0.98486 -0.00028 -0.02472 0.00000 -0.02472 -1.00958 D52 -2.03028 0.00087 -0.03774 0.00000 -0.03773 -2.06801 D53 1.10004 0.00126 -0.00483 0.00000 -0.00483 1.09521 D54 1.05259 -0.00081 -0.03125 0.00000 -0.03125 1.02133 D55 -3.13312 -0.00100 -0.03251 0.00000 -0.03251 3.11756 D56 -1.04225 -0.00082 -0.02911 0.00000 -0.02911 -1.07136 D57 -1.10286 0.00064 -0.01374 0.00000 -0.01374 -1.11659 D58 0.99463 0.00045 -0.01500 0.00000 -0.01500 0.97963 D59 3.08550 0.00063 -0.01160 0.00000 -0.01160 3.07390 D60 3.11537 0.00007 -0.02327 0.00000 -0.02327 3.09209 D61 -1.07034 -0.00012 -0.02453 0.00000 -0.02453 -1.09487 D62 1.02054 0.00006 -0.02114 0.00000 -0.02114 0.99940 D63 2.33821 0.00039 -0.09717 0.00000 -0.09717 2.24103 D64 -0.83790 0.00053 -0.05702 0.00000 -0.05703 -0.89493 D65 -1.78051 -0.00035 -0.11394 0.00000 -0.11394 -1.89445 D66 1.32656 -0.00021 -0.07379 0.00000 -0.07379 1.25278 D67 0.29568 -0.00012 -0.10619 0.00000 -0.10619 0.18949 D68 -2.88044 0.00002 -0.06604 0.00000 -0.06604 -2.94648 D69 -0.02010 0.00044 0.01090 0.00000 0.01091 -0.00920 D70 -3.13544 0.00012 -0.00700 0.00000 -0.00699 3.14075 D71 3.12402 -0.00004 -0.00982 0.00000 -0.00982 3.11420 D72 0.00869 -0.00036 -0.02772 0.00000 -0.02772 -0.01904 D73 2.99204 -0.00024 0.01801 0.00000 0.01801 3.01004 D74 -0.16145 0.00001 0.02983 0.00000 0.02982 -0.13163 D75 -0.17726 0.00014 0.03694 0.00000 0.03694 -0.14032 D76 2.95243 0.00039 0.04875 0.00000 0.04876 3.00119 D77 3.12313 0.00027 0.01408 0.00000 0.01408 3.13721 D78 -0.03075 0.00024 0.01527 0.00000 0.01527 -0.01548 D79 -0.00677 0.00003 0.00246 0.00000 0.00246 -0.00430 D80 3.12254 0.00000 0.00365 0.00000 0.00365 3.12619 D81 -3.12067 -0.00036 -0.01806 0.00000 -0.01805 -3.13873 D82 0.00755 -0.00017 -0.01068 0.00000 -0.01067 -0.00312 D83 0.00937 -0.00013 -0.00659 0.00000 -0.00659 0.00279 D84 3.13760 0.00006 0.00079 0.00000 0.00079 3.13839 D85 0.00107 -0.00002 0.00191 0.00000 0.00191 0.00298 D86 3.13771 0.00004 0.00166 0.00000 0.00166 3.13937 D87 -3.12840 0.00001 0.00075 0.00000 0.00075 -3.12765 D88 0.00824 0.00006 0.00049 0.00000 0.00049 0.00874 D89 3.13987 0.00023 0.00004 0.00000 0.00004 3.13991 D90 0.00220 0.00011 -0.00229 0.00000 -0.00229 -0.00010 D91 0.00319 0.00018 0.00030 0.00000 0.00030 0.00350 D92 -3.13448 0.00006 -0.00203 0.00000 -0.00203 -3.13651 D93 -3.13730 -0.00034 -0.00410 0.00000 -0.00410 -3.14140 D94 0.00710 -0.00023 -0.00509 0.00000 -0.00509 0.00201 D95 0.00037 -0.00021 -0.00177 0.00000 -0.00177 -0.00140 D96 -3.13841 -0.00011 -0.00276 0.00000 -0.00275 -3.14117 D97 -0.00626 0.00023 0.00628 0.00000 0.00629 0.00002 D98 -3.13439 0.00003 -0.00115 0.00000 -0.00115 -3.13554 D99 3.13250 0.00013 0.00728 0.00000 0.00728 3.13978 D100 0.00437 -0.00007 -0.00015 0.00000 -0.00015 0.00422 D101 3.13502 0.00008 0.02163 0.00000 0.02163 -3.12653 D102 -0.01201 0.00023 0.02505 0.00000 0.02505 0.01304 D103 0.00412 -0.00027 -0.00956 0.00000 -0.00956 -0.00544 D104 3.14027 -0.00012 -0.00614 0.00000 -0.00614 3.13413 D105 0.01912 0.00003 -0.01039 0.00000 -0.01039 0.00873 D106 -3.13448 -0.00019 -0.02287 0.00000 -0.02288 3.12583 D107 -3.13339 0.00043 0.02141 0.00000 0.02141 -3.11197 D108 -0.00381 0.00022 0.00893 0.00000 0.00893 0.00512 D109 3.14106 0.00007 0.00103 0.00000 0.00103 -3.14110 D110 -0.00395 0.00016 0.00524 0.00000 0.00524 0.00129 D111 0.00494 -0.00009 -0.00241 0.00000 -0.00241 0.00253 D112 -3.14007 0.00000 0.00181 0.00000 0.00181 -3.13827 D113 3.14120 0.00012 0.00470 0.00000 0.00470 -3.13729 D114 -0.00166 0.00001 0.00184 0.00000 0.00184 0.00018 D115 0.00304 0.00003 0.00047 0.00000 0.00047 0.00351 D116 -3.13983 -0.00008 -0.00239 0.00000 -0.00239 3.14097 D117 -0.00248 -0.00010 -0.00141 0.00000 -0.00141 -0.00389 D118 3.13736 -0.00013 -0.00411 0.00000 -0.00411 3.13326 D119 3.14040 0.00001 0.00149 0.00000 0.00149 -3.14130 D120 -0.00295 -0.00002 -0.00121 0.00000 -0.00121 -0.00416 D121 3.13273 -0.00026 -0.01576 0.00000 -0.01576 3.11697 D122 0.00304 -0.00003 -0.00346 0.00000 -0.00346 -0.00043 D123 -0.00714 -0.00022 -0.01313 0.00000 -0.01313 -0.02027 D124 -3.13684 0.00000 -0.00083 0.00000 -0.00083 -3.13767 Item Value Threshold Converged? Maximum Force 0.006783 0.000002 NO RMS Force 0.001148 0.000001 NO Maximum Displacement 1.073114 0.000006 NO RMS Displacement 0.160694 0.000004 NO Predicted change in Energy=-2.187870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.870375 8.164984 6.750643 2 9 0 -1.799207 10.937044 2.977721 3 9 0 2.409368 9.323514 -0.046838 4 8 0 1.190439 8.340818 4.482587 5 7 0 1.069408 11.307196 4.951686 6 7 0 2.359691 11.087015 5.315592 7 7 0 2.177027 13.010737 4.111682 8 7 0 -0.465248 7.297128 6.526649 9 7 0 3.530904 3.907193 12.073349 10 6 0 2.971684 12.139005 4.787186 11 6 0 0.986331 12.446978 4.234012 12 6 0 0.028792 10.338559 5.214967 13 6 0 0.057215 9.140633 4.229604 14 6 0 -1.252184 8.302693 4.409397 15 6 0 -1.249103 7.074291 3.501240 16 6 0 -1.409349 7.889427 5.842924 17 6 0 -2.139483 7.431790 8.114616 18 6 0 -0.856082 7.032748 7.822285 19 6 0 2.784054 4.446339 11.353059 20 6 0 0.074480 6.371626 8.738328 21 6 0 -0.226145 6.226418 10.102392 22 6 0 0.655303 5.595980 10.962200 23 6 0 1.872379 5.094175 10.472231 24 6 0 2.185738 5.236184 9.111744 25 6 0 1.294453 5.867602 8.260608 26 6 0 0.177520 9.633086 2.797192 27 6 0 1.254686 9.243971 1.999403 28 6 0 1.358664 9.716903 0.700023 29 6 0 0.425286 10.577581 0.142402 30 6 0 -0.650036 10.977839 0.928462 31 6 0 -0.751471 10.503270 2.225802 32 1 0 4.036959 12.283215 4.905488 33 1 0 0.048128 12.818153 3.843772 34 1 0 1.021794 7.885910 5.327390 35 1 0 -2.097263 8.944815 4.142561 36 1 0 -2.690496 7.322335 9.037560 37 1 0 -1.156083 6.619669 10.500729 38 1 0 0.413586 5.491281 12.014424 39 1 0 3.125171 4.848761 8.731884 40 1 0 1.534231 5.972305 7.208094 41 1 0 2.005709 8.575293 2.400481 42 1 0 0.541725 10.925985 -0.877191 43 1 0 -1.406874 11.655139 0.549790 44 1 0 -0.927446 10.862489 5.159027 45 1 0 0.158478 9.967323 6.234446 46 1 0 -0.383296 6.444185 3.717954 47 1 0 -2.154556 6.481983 3.650059 48 1 0 -1.203867 7.371444 2.450339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802776 0.000000 3 F 8.684678 5.428033 0.000000 4 O 4.654589 4.235917 4.792408 0.000000 5 N 5.350854 3.501785 5.542178 3.005679 0.000000 6 N 6.160456 4.773318 5.645181 3.098813 1.358579 7 N 7.478081 4.625635 5.562633 4.787386 2.198744 8 N 2.566706 5.255790 7.455226 2.829979 4.573437 9 N 9.350741 12.671201 13.322662 9.096948 10.561113 10 C 7.333325 5.242163 5.622365 4.206167 2.082695 11 C 6.288329 3.408429 5.486962 4.118738 1.349467 12 C 3.935466 2.950429 5.863792 2.424205 1.445842 13 C 3.984760 2.870646 4.884059 1.409930 2.497986 14 C 2.849375 3.047743 5.857224 2.444017 3.835480 15 C 3.791669 3.936693 5.570662 2.918646 5.039521 16 C 1.741976 4.201113 7.164392 2.968698 4.315054 17 C 1.712367 6.228185 9.533100 5.010623 5.943053 18 C 2.547107 6.293077 8.822351 4.129513 5.497160 19 C 8.184322 11.544775 12.405035 8.056672 9.538813 20 C 3.979849 7.585403 9.557432 4.820209 6.299873 21 C 4.688733 8.684784 10.933655 6.169247 7.350003 22 C 6.063613 9.914812 11.754582 7.057329 8.301552 23 C 6.765634 10.187608 11.350176 6.847012 8.350019 24 C 6.302139 9.273933 10.031745 5.662020 7.443754 25 C 4.990366 7.948514 9.066423 4.516753 6.370934 26 C 5.203341 2.374941 3.628428 2.352981 2.870532 27 C 6.383934 3.626274 2.350899 2.643107 3.606549 28 C 7.543423 4.080294 1.347789 4.028611 4.548554 29 C 7.768581 3.621686 2.354800 4.942244 4.906775 30 C 6.836655 2.349834 3.612196 4.793020 4.387630 31 C 5.516477 1.360622 4.067877 3.679714 3.375254 32 H 8.250799 6.292002 5.994533 4.880986 3.124277 33 H 6.214462 2.775115 5.738015 4.664707 2.133887 34 H 4.153614 4.773721 5.733620 0.974205 3.442183 35 H 2.829828 2.326944 6.164755 3.359972 4.032782 36 H 2.443850 7.112114 10.608470 6.070152 6.834499 37 H 4.403401 8.697642 11.457504 6.684800 7.597210 38 H 6.755774 10.780297 12.811839 8.090237 9.172636 39 H 7.132266 9.717359 9.879359 5.830452 7.760634 40 H 4.941422 7.325060 8.039311 3.627180 5.811068 41 H 6.547400 4.515358 2.590781 2.248290 3.853388 42 H 8.800534 4.510036 2.597208 5.985912 5.865115 43 H 7.264544 2.562115 4.511779 5.761741 5.062581 44 H 3.685749 2.350239 6.372112 3.361820 2.056254 45 H 3.562139 3.921625 6.703396 2.603742 2.066525 46 H 4.282980 4.768493 5.501197 2.580411 5.223152 47 H 3.599793 4.519500 6.524627 3.916295 5.947341 48 H 4.679697 3.653226 4.806448 3.286703 5.187934 6 7 8 9 10 6 N 0.000000 7 N 2.276724 0.000000 8 N 4.879568 6.742329 0.000000 9 N 9.929192 12.169455 7.630647 0.000000 10 C 1.326813 1.359302 6.187245 11.007435 0.000000 11 C 2.214821 1.323081 5.821016 11.868361 2.083861 12 C 2.450184 3.601761 3.348863 10.033178 3.476380 13 C 3.204554 4.414205 2.991303 10.048868 4.218443 14 C 4.649653 5.832135 2.472485 10.046617 5.718486 15 C 5.693612 6.881307 3.133239 10.313100 6.717144 16 C 4.970745 6.487457 1.307526 8.892833 6.194106 17 C 6.437217 8.110510 2.311457 7.761935 7.704135 18 C 5.749938 7.661898 1.378884 6.861944 7.066646 19 C 8.984969 11.231871 6.479136 1.169308 10.115483 20 C 6.258770 8.360882 2.457516 5.398394 7.567561 21 C 7.295574 9.364338 3.740258 4.835172 8.569493 22 C 8.058572 10.209009 4.880948 3.515073 9.290188 23 C 7.921018 10.159790 5.087743 2.592915 9.119092 24 C 6.976622 9.243612 4.237681 3.513800 8.183426 25 C 6.086881 8.307641 2.854244 4.835484 7.362626 26 C 3.635673 4.139377 4.447325 11.405180 4.248184 27 C 3.951576 4.415989 5.219610 11.625263 4.370474 28 C 4.917595 4.812326 6.567461 12.954687 5.017302 29 C 5.546471 4.974337 7.232775 14.017362 5.522337 30 C 5.321399 4.717823 6.702349 13.844956 5.418018 31 C 4.423448 4.291857 5.372016 12.602427 4.806059 32 H 2.100550 2.149131 6.910796 11.035945 1.081482 33 H 3.241361 2.154316 6.159797 12.619860 3.146181 34 H 3.469464 5.392250 1.999045 8.223976 4.709852 35 H 5.082269 5.899341 3.325991 10.952227 6.025995 36 H 7.316437 8.961862 3.355150 7.719134 8.563076 37 H 7.694380 9.631992 4.090173 5.639017 8.952435 38 H 8.942814 11.050125 5.843724 3.497210 10.147368 39 H 7.153518 9.426722 4.873261 3.495220 8.290468 40 H 5.515724 7.716248 2.493480 5.649964 6.779031 41 H 3.864185 4.757176 4.976404 10.848122 4.396535 42 H 6.456120 5.648828 8.306590 15.030473 6.281822 43 H 6.101037 5.231546 7.456659 14.737868 6.112400 44 H 3.298514 3.917863 3.846533 10.773155 4.119584 45 H 2.635022 4.224101 2.757600 9.065938 3.837302 46 H 5.624259 7.059027 2.936494 9.569217 6.695530 47 H 6.660236 7.848588 3.434093 10.483597 7.718374 48 H 5.891866 6.781749 4.143354 11.270377 6.754681 11 12 13 14 15 11 C 0.000000 12 C 2.514873 0.000000 13 C 3.434413 1.551377 0.000000 14 C 4.713471 2.536649 1.564927 0.000000 15 C 5.865142 3.901963 2.550834 1.527655 0.000000 16 C 5.394363 2.908750 2.513788 1.500163 2.484676 17 C 7.069789 4.643133 4.779011 3.908250 4.712094 18 C 6.751599 4.302267 4.264346 3.662986 4.339081 19 C 10.859230 8.943484 8.956320 8.909384 9.209970 20 C 7.617758 5.305914 5.291152 4.922266 5.447266 21 C 8.637324 6.392310 6.562209 6.146045 6.733539 22 C 9.608032 7.477651 7.632177 7.341936 7.840797 23 C 9.683190 7.651222 7.657613 7.537602 7.890452 24 C 8.787856 6.772852 6.603834 6.582921 6.830412 25 C 7.719884 5.555834 5.337835 5.219852 5.529680 26 C 3.261383 2.522984 1.519470 2.532430 3.013033 27 C 3.914684 3.611203 2.533458 3.602564 3.637579 28 C 4.481186 4.747603 3.805759 4.751418 4.650878 29 C 4.533287 5.093648 4.348047 5.118229 5.134044 30 C 3.970231 4.386754 3.843575 4.431241 4.713359 31 C 3.291029 3.093711 2.554599 3.140278 3.692191 32 H 3.127943 4.465744 5.115760 6.638200 7.552963 33 H 1.081796 2.833538 3.697716 4.732877 5.898482 34 H 4.690424 2.648429 1.926104 2.487447 3.024983 35 H 4.667126 2.759109 2.165109 1.094386 2.151634 36 H 7.928121 5.577128 5.828599 4.944667 5.726254 37 H 8.821519 6.570643 6.866903 6.320295 7.014854 38 H 10.452013 8.359234 8.605126 8.277395 8.817299 39 H 9.085064 7.217627 6.935635 7.055123 7.172648 40 H 7.146101 5.030216 4.592525 4.585577 4.764671 41 H 4.403512 3.865053 2.731653 3.837176 3.749463 42 H 5.351214 6.141869 5.431536 6.168289 6.100268 43 H 4.464072 5.055531 4.691197 5.114626 5.451616 44 H 2.651189 1.091798 2.190473 2.686998 4.147549 45 H 3.291772 1.092690 2.170958 2.844602 4.221532 46 H 6.178650 4.192494 2.779688 2.164973 1.092529 47 H 6.766635 4.699906 3.506598 2.169298 1.092164 48 H 5.808572 4.238677 2.808227 2.169669 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429632 0.000000 18 C 2.226629 1.375431 0.000000 19 C 7.733116 6.606183 5.692668 0.000000 20 C 3.590103 2.532705 1.463613 4.229106 0.000000 21 C 4.723202 3.010820 2.499175 3.714047 1.404326 22 C 5.977431 4.392011 3.769304 2.450720 2.425817 23 C 6.325635 5.207478 4.269049 1.423622 2.805484 24 C 5.536203 4.952018 3.760720 2.450577 2.426124 25 C 4.152532 3.776230 2.484852 3.715125 1.403777 26 C 3.851621 6.203967 5.751665 10.339208 6.778262 27 C 4.868729 7.224971 6.576534 10.622952 7.419997 28 C 6.119722 8.510874 7.926942 11.970705 8.800816 29 C 6.564145 8.945962 8.555019 12.993643 9.576172 30 C 5.853784 8.150689 7.945502 12.772067 9.095941 31 C 4.510937 6.785183 6.586053 11.510568 7.756654 32 H 7.060201 8.484295 7.747062 10.225340 8.083242 33 H 5.514815 7.213782 7.079342 11.574194 8.094139 34 H 2.485205 4.238929 3.237098 7.158554 3.850319 35 H 2.116200 4.250676 4.328614 9.800756 5.697266 36 H 3.488356 1.080473 2.219421 6.603302 2.939129 37 H 4.834415 2.705577 2.726664 4.579794 2.163762 38 H 6.867431 5.048984 4.643512 2.673655 3.409223 39 H 6.176861 5.896578 4.631149 2.673736 3.409673 40 H 3.768781 4.055619 2.686143 4.590356 2.152195 41 H 4.897290 7.151332 6.321808 9.889527 6.982414 42 H 7.628061 10.012535 9.632863 14.021158 10.649822 43 H 6.495988 8.694826 8.634759 13.647026 9.857083 44 H 3.088534 4.687668 4.665293 9.659620 5.829503 45 H 2.632303 3.904432 3.487449 7.973401 4.382411 46 H 2.767130 4.836341 4.173185 8.504019 5.041725 47 H 2.710146 4.564497 4.404185 9.373896 5.556192 48 H 3.438046 5.741346 5.393837 10.184212 6.494044 21 22 23 24 25 21 C 0.000000 22 C 1.383355 0.000000 23 C 2.412998 1.404690 0.000000 24 C 2.789108 2.428142 1.403312 0.000000 25 C 2.415188 2.789425 2.413186 1.384742 0.000000 26 C 8.070581 9.121067 9.076370 7.952312 6.728694 27 C 8.772509 9.695299 9.454690 8.216728 7.113658 28 C 10.153800 11.081021 10.822642 9.566502 8.484321 29 C 10.888452 11.913744 11.784192 10.586728 9.425743 30 C 10.340053 11.460551 11.491894 10.391070 9.146362 31 C 8.978202 10.118556 10.205219 9.153448 7.879982 32 H 9.048020 9.635273 9.346461 8.413101 7.741981 33 H 9.093763 10.158763 10.340416 9.476664 8.328981 34 H 5.206910 6.093372 5.914953 4.764153 3.570949 35 H 6.812514 8.080766 8.405368 7.535968 6.158838 36 H 2.899643 4.228346 5.276629 5.304262 4.312739 37 H 1.085405 2.131200 3.391096 3.874413 3.404243 38 H 2.146054 1.084695 2.159660 3.410447 3.874103 39 H 3.873958 3.410703 2.158362 1.084862 2.147479 40 H 3.397125 3.873945 3.397065 2.142480 1.084547 41 H 8.355706 9.165312 8.791423 7.498208 6.494503 42 H 11.967740 12.984338 12.829265 11.612728 10.471543 43 H 11.050672 12.222286 12.339149 11.287910 10.012466 44 H 6.813358 7.994875 8.327221 7.547927 6.285343 45 H 5.394749 6.458107 6.681606 5.896805 4.712058 46 H 6.390084 7.367310 7.247818 6.095259 4.876782 47 H 6.739190 7.883383 8.042652 7.086620 5.790535 48 H 7.798778 8.891601 8.888194 7.773228 6.500951 26 27 28 29 30 26 C 0.000000 27 C 1.395766 0.000000 28 C 2.408370 1.386675 0.000000 29 C 2.828669 2.432051 1.386688 0.000000 30 C 2.446500 2.789477 2.382650 1.390831 0.000000 31 C 1.395253 2.379444 2.720118 2.393915 1.385134 32 H 5.134528 5.042161 5.607599 6.216137 6.284001 33 H 3.355105 4.199078 4.606346 4.343104 3.517560 34 H 3.188624 3.601953 4.987840 5.872395 5.630774 35 H 2.731002 3.989759 4.938686 5.003044 4.069163 36 H 7.246191 8.294142 9.573097 9.971387 9.125988 37 H 8.378762 9.217988 10.581619 11.200925 10.529863 38 H 10.107801 10.728037 12.114650 12.915707 12.414998 39 H 8.173064 8.254870 9.556680 10.671830 10.616552 40 H 5.890504 6.157305 7.510515 8.506605 8.322270 41 H 2.149088 1.082603 2.147906 3.406731 3.871957 42 H 3.912202 3.407679 2.148691 1.083750 2.164108 43 H 3.413184 3.872856 3.380463 2.164233 1.083943 44 H 2.882819 4.167076 5.140174 5.203612 4.241220 45 H 3.453519 4.434015 5.668597 6.128343 5.461529 46 H 3.366215 3.670858 4.780482 5.524793 5.329768 47 H 4.011908 4.687875 5.613389 5.977723 5.466571 48 H 2.672744 3.123168 3.889904 4.273175 3.953343 31 32 33 34 35 31 C 0.000000 32 H 5.768708 0.000000 33 H 2.935280 4.162232 0.000000 34 H 4.428870 5.348413 5.241772 0.000000 35 H 2.813167 7.025358 4.437874 3.500516 0.000000 36 H 7.763905 9.324323 8.042357 5.278643 5.190894 37 H 9.149890 9.505270 9.175314 5.754124 6.835087 38 H 11.058685 10.478367 10.980718 7.128856 8.955304 39 H 9.451504 8.410932 9.842410 5.023847 8.069284 40 H 7.111773 7.168908 7.771281 2.731579 5.605448 41 H 3.368924 4.914238 4.890509 3.163880 4.472780 42 H 3.388157 6.891887 5.109935 6.925991 6.007263 43 H 2.136673 7.000136 3.784171 6.552174 4.553076 44 H 2.960374 5.169919 2.550737 3.562008 2.465593 45 H 4.145416 4.708726 3.722194 2.429062 3.241893 46 H 4.340304 7.419108 6.389790 2.577428 3.061228 47 H 4.490869 8.577020 6.710916 3.856637 2.512246 48 H 3.172288 7.590752 5.759842 3.673644 2.477350 36 37 38 39 40 36 H 0.000000 37 H 2.233613 0.000000 38 H 4.674377 2.455279 0.000000 39 H 6.327242 4.959240 4.305879 0.000000 40 H 4.797691 4.300966 4.958632 2.472928 0.000000 41 H 8.226485 8.912654 10.221247 7.431480 5.487348 42 H 11.033396 12.283483 13.990931 11.659380 9.533932 43 H 9.615775 11.155270 13.143252 11.567752 9.234594 44 H 5.539319 6.825509 8.811624 8.084178 5.845719 45 H 4.792710 5.579967 7.314929 6.421693 4.335996 46 H 5.864515 6.828912 8.388949 6.324098 4.010070 47 H 5.478922 6.924419 8.805649 7.507854 5.150392 48 H 6.753070 8.085556 9.880429 8.035067 5.664892 41 42 43 44 45 41 H 0.000000 42 H 4.290936 0.000000 43 H 4.955425 2.522891 0.000000 44 H 4.630793 6.212763 4.701405 0.000000 45 H 4.477644 7.186187 6.133055 1.771180 0.000000 46 H 3.461892 6.485179 6.183770 4.679123 4.363341 47 H 4.821949 6.893118 6.077191 4.792871 4.916989 48 H 3.428281 5.172457 4.690772 4.427278 4.786860 46 47 48 46 H 0.000000 47 H 1.772964 0.000000 48 H 1.772002 1.770389 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): 0.2417664 0.0694907 0.0647141 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 3124.4298571910 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.018458 -0.002381 0.000895 Rot= 1.000000 0.000066 0.000436 -0.000277 Ang= 0.06 deg. B after Tr= -0.007921 0.023565 -0.011411 Rot= 0.999999 -0.000714 -0.000919 -0.000568 Ang= -0.15 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2411 2181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3113 1502. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28958014 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000100306 -0.000127161 -0.000049379 2 9 0.000165789 -0.000091383 0.000013836 3 9 0.000242635 -0.000102159 -0.000156411 4 8 0.000189308 -0.000184802 0.000230196 5 7 -0.000126474 0.000512679 0.000049019 6 7 0.000081622 -0.000122722 -0.000142054 7 7 0.000227781 0.000108436 -0.000029197 8 7 -0.000007745 0.000105235 -0.000039211 9 7 0.000118283 0.000245573 0.000157702 10 6 -0.000002454 0.000042970 0.000110208 11 6 -0.000131238 -0.000496773 -0.000090229 12 6 -0.000187700 -0.000243166 -0.000010010 13 6 -0.000272767 0.000072920 -0.000163205 14 6 0.000136669 0.000155938 -0.000049732 15 6 -0.000026300 -0.000015070 -0.000009795 16 6 0.000206367 0.000101527 0.000082446 17 6 0.000019855 0.000065061 -0.000082900 18 6 0.000009495 -0.000091704 0.000049896 19 6 -0.000160981 -0.000503287 -0.000300612 20 6 0.000008634 -0.000006142 -0.000035597 21 6 -0.000043238 0.000012547 -0.000036696 22 6 0.000085913 -0.000003628 0.000028385 23 6 -0.000010666 0.000239809 0.000148679 24 6 0.000119882 -0.000012274 0.000029398 25 6 -0.000093958 0.000010711 0.000017203 26 6 -0.000106029 0.000036255 -0.000038449 27 6 0.000094763 0.000013006 -0.000046221 28 6 -0.000366568 0.000162099 0.000221979 29 6 0.000121086 -0.000042540 -0.000085215 30 6 0.000013130 -0.000020817 0.000021825 31 6 -0.000141571 0.000036469 0.000100145 32 1 0.000018388 0.000011058 0.000000250 33 1 -0.000026576 0.000048005 0.000030088 34 1 -0.000033095 -0.000053780 0.000096095 35 1 -0.000006429 0.000099065 -0.000001616 36 1 0.000019848 0.000028072 0.000003221 37 1 -0.000001237 -0.000016410 -0.000013876 38 1 0.000005659 0.000014956 -0.000018615 39 1 -0.000019957 0.000013876 0.000005087 40 1 0.000006776 -0.000018358 0.000007905 41 1 -0.000022021 0.000042797 -0.000079138 42 1 -0.000031091 0.000016867 0.000004738 43 1 0.000008153 0.000002938 -0.000009192 44 1 -0.000007928 -0.000014794 0.000095791 45 1 0.000062142 0.000008892 -0.000032922 46 1 -0.000006587 -0.000030035 -0.000001272 47 1 -0.000018912 -0.000011338 -0.000002953 48 1 -0.000010347 0.000000580 0.000020405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512679 RMS 0.000124503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531204 RMS 0.000078296 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 Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 18 19 17 21 ITU= 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00354 0.00400 0.00587 0.00744 Eigenvalues --- 0.00964 0.01216 0.01262 0.01456 0.01508 Eigenvalues --- 0.01625 0.01801 0.01863 0.02028 0.02045 Eigenvalues --- 0.02061 0.02121 0.02130 0.02138 0.02164 Eigenvalues --- 0.02174 0.02177 0.02201 0.02208 0.02218 Eigenvalues --- 0.02230 0.02237 0.02243 0.02255 0.02258 Eigenvalues --- 0.02295 0.02403 0.02479 0.02576 0.02623 Eigenvalues --- 0.02870 0.04065 0.04465 0.04714 0.05075 Eigenvalues --- 0.05538 0.05584 0.05628 0.05853 0.06493 Eigenvalues --- 0.07232 0.07964 0.08966 0.09636 0.12694 Eigenvalues --- 0.14751 0.15752 0.15946 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16038 0.16105 0.16209 0.16694 Eigenvalues --- 0.18156 0.18681 0.19894 0.22040 0.22337 Eigenvalues --- 0.22625 0.22990 0.23367 0.23503 0.23769 Eigenvalues --- 0.23942 0.24569 0.24595 0.24951 0.24989 Eigenvalues --- 0.25002 0.25038 0.25429 0.26039 0.27168 Eigenvalues --- 0.28461 0.29586 0.29705 0.30014 0.30778 Eigenvalues --- 0.32210 0.33450 0.33595 0.34438 0.34490 Eigenvalues --- 0.34538 0.34601 0.34746 0.34886 0.35232 Eigenvalues --- 0.35391 0.35408 0.35443 0.35488 0.35528 Eigenvalues --- 0.35706 0.35851 0.35948 0.36052 0.36634 Eigenvalues --- 0.38350 0.40025 0.41437 0.41905 0.42290 Eigenvalues --- 0.42920 0.43422 0.45050 0.45242 0.45872 Eigenvalues --- 0.46662 0.46702 0.46921 0.47163 0.47507 Eigenvalues --- 0.47959 0.47998 0.48863 0.51079 0.51408 Eigenvalues --- 0.52987 0.53399 0.54507 0.57413 0.59932 Eigenvalues --- 0.62694 0.65748 1.22033 RFO step: Lambda=-1.79359528D-05 EMin= 1.79815496D-03 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.00664483 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00002560 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29186 -0.00001 -0.00000 0.00042 0.00042 3.29228 R2 3.23590 -0.00004 -0.00000 -0.00027 -0.00027 3.23564 R3 2.57120 -0.00015 -0.00000 -0.00029 -0.00029 2.57091 R4 2.54695 0.00031 0.00000 0.00065 0.00065 2.54760 R5 2.66438 0.00032 0.00000 0.00050 0.00050 2.66488 R6 1.84098 0.00011 0.00000 0.00016 0.00016 1.84114 R7 2.56734 0.00009 0.00000 0.00023 0.00023 2.56757 R8 2.55012 -0.00023 -0.00000 0.00003 0.00003 2.55015 R9 2.73224 0.00011 0.00000 0.00047 0.00047 2.73272 R10 2.50731 -0.00001 0.00000 -0.00006 -0.00006 2.50725 R11 2.56871 -0.00001 -0.00000 -0.00021 -0.00021 2.56850 R12 2.50026 0.00026 0.00000 0.00021 0.00020 2.50047 R13 2.47087 -0.00004 -0.00000 -0.00030 -0.00030 2.47057 R14 2.60571 0.00002 0.00000 0.00015 0.00015 2.60586 R15 2.20967 0.00006 -0.00000 -0.00001 -0.00001 2.20966 R16 2.04370 0.00002 0.00000 -0.00000 -0.00000 2.04370 R17 2.04430 0.00003 0.00000 -0.00000 -0.00000 2.04430 R18 2.93168 -0.00012 0.00000 0.00022 0.00022 2.93190 R19 2.06320 -0.00000 0.00000 -0.00003 -0.00003 2.06317 R20 2.06489 -0.00003 0.00000 -0.00009 -0.00009 2.06480 R21 2.95728 -0.00033 -0.00000 -0.00034 -0.00034 2.95694 R22 2.87138 0.00007 -0.00000 -0.00007 -0.00007 2.87131 R23 2.88685 0.00004 -0.00000 0.00003 0.00003 2.88688 R24 2.83490 -0.00007 -0.00000 0.00000 0.00000 2.83490 R25 2.06809 0.00006 0.00000 0.00003 0.00003 2.06812 R26 2.06458 0.00001 -0.00000 0.00001 0.00001 2.06459 R27 2.06389 0.00002 0.00000 0.00010 0.00010 2.06399 R28 2.06555 -0.00002 -0.00000 0.00001 0.00001 2.06556 R29 2.59919 0.00000 0.00000 0.00003 0.00002 2.59921 R30 2.04180 -0.00001 -0.00000 0.00001 0.00001 2.04181 R31 2.76583 0.00000 -0.00000 -0.00014 -0.00014 2.76569 R32 2.69026 0.00000 0.00000 0.00007 0.00007 2.69033 R33 2.65379 -0.00001 -0.00000 -0.00003 -0.00003 2.65376 R34 2.65275 -0.00003 -0.00000 -0.00012 -0.00013 2.65263 R35 2.61416 0.00006 0.00000 0.00007 0.00007 2.61423 R36 2.05112 -0.00001 0.00000 0.00003 0.00003 2.05114 R37 2.65448 -0.00003 -0.00000 -0.00007 -0.00007 2.65441 R38 2.04978 -0.00002 -0.00000 -0.00002 -0.00002 2.04976 R39 2.65188 -0.00001 -0.00000 -0.00003 -0.00003 2.65185 R40 2.61678 0.00005 0.00000 0.00004 0.00004 2.61682 R41 2.05009 -0.00003 -0.00000 -0.00004 -0.00004 2.05005 R42 2.04950 -0.00001 0.00000 0.00000 0.00000 2.04950 R43 2.63762 0.00007 -0.00000 -0.00004 -0.00004 2.63758 R44 2.63665 -0.00011 0.00000 0.00035 0.00035 2.63700 R45 2.62044 -0.00002 -0.00000 -0.00011 -0.00011 2.62033 R46 2.04582 -0.00007 0.00000 0.00001 0.00001 2.04584 R47 2.62046 -0.00007 -0.00000 -0.00024 -0.00024 2.62022 R48 2.62829 0.00003 0.00000 0.00016 0.00016 2.62845 R49 2.04799 -0.00000 -0.00000 -0.00005 -0.00005 2.04794 R50 2.61752 0.00003 -0.00000 -0.00002 -0.00002 2.61751 R51 2.04836 -0.00000 0.00000 0.00001 0.00001 2.04836 A1 1.56014 -0.00006 -0.00000 -0.00008 -0.00008 1.56006 A2 1.85600 -0.00002 -0.00000 -0.00052 -0.00053 1.85547 A3 1.91538 0.00002 0.00000 0.00002 0.00002 1.91540 A4 2.12492 -0.00009 0.00000 -0.00175 -0.00175 2.12317 A5 2.23748 0.00005 -0.00000 0.00123 0.00122 2.23870 A6 1.77510 0.00003 -0.00000 -0.00021 -0.00021 1.77489 A7 1.77921 -0.00002 -0.00000 -0.00015 -0.00015 1.77906 A8 1.95362 -0.00003 0.00000 0.00001 0.00002 1.95363 A9 2.02276 -0.00004 0.00000 0.00034 0.00034 2.02310 A10 2.11355 0.00003 -0.00000 -0.00013 -0.00013 2.11343 A11 2.14682 0.00001 -0.00000 -0.00022 -0.00022 2.14660 A12 1.93227 -0.00000 0.00000 -0.00001 -0.00001 1.93226 A13 2.13534 0.00001 0.00000 0.00096 0.00096 2.13631 A14 2.21547 -0.00001 -0.00000 -0.00096 -0.00096 2.21450 A15 1.96976 -0.00022 0.00000 0.00135 0.00136 1.97112 A16 1.87501 0.00006 -0.00000 0.00095 0.00094 1.87596 A17 1.88818 0.00006 0.00000 -0.00116 -0.00116 1.88702 A18 1.93270 0.00008 -0.00000 -0.00015 -0.00015 1.93254 A19 1.90507 0.00007 -0.00000 -0.00049 -0.00049 1.90458 A20 1.89103 -0.00004 -0.00000 -0.00058 -0.00058 1.89045 A21 1.91643 -0.00006 0.00000 0.00001 0.00001 1.91644 A22 1.92639 -0.00006 0.00000 0.00030 0.00030 1.92669 A23 1.86436 0.00020 -0.00000 -0.00014 -0.00014 1.86421 A24 1.90197 0.00004 -0.00000 -0.00117 -0.00118 1.90080 A25 1.92832 -0.00009 0.00000 0.00102 0.00102 1.92934 A26 1.92633 -0.00003 -0.00000 0.00003 0.00003 1.92636 A27 1.93968 0.00008 0.00000 0.00092 0.00093 1.94061 A28 1.92298 -0.00010 0.00000 0.00118 0.00119 1.92417 A29 1.87961 0.00000 -0.00000 -0.00066 -0.00066 1.87894 A30 1.92492 0.00001 -0.00000 -0.00052 -0.00052 1.92440 A31 1.90542 -0.00002 0.00000 -0.00035 -0.00035 1.90507 A32 1.88991 0.00003 -0.00000 -0.00063 -0.00063 1.88928 A33 1.92564 0.00003 0.00000 0.00021 0.00021 1.92585 A34 1.93201 0.00000 0.00000 -0.00001 -0.00001 1.93200 A35 1.93161 -0.00001 -0.00000 -0.00002 -0.00002 1.93159 A36 1.89356 -0.00002 -0.00000 -0.00007 -0.00007 1.89349 A37 1.89095 -0.00000 0.00000 0.00010 0.00010 1.89105 A38 1.88889 -0.00000 -0.00000 -0.00022 -0.00022 1.88867 A39 1.98752 0.00007 0.00000 0.00000 0.00000 1.98753 A40 2.14389 -0.00011 -0.00000 -0.00147 -0.00147 2.14241 A41 2.15176 0.00005 0.00000 0.00149 0.00148 2.15325 A42 1.93179 0.00007 0.00000 0.00014 0.00014 1.93192 A43 2.10147 -0.00003 -0.00000 0.00008 0.00008 2.10155 A44 2.24979 -0.00004 -0.00000 -0.00021 -0.00021 2.24958 A45 1.99167 -0.00004 -0.00000 -0.00007 -0.00007 1.99160 A46 2.08804 0.00006 0.00000 0.00020 0.00020 2.08824 A47 2.20345 -0.00002 0.00000 -0.00013 -0.00013 2.20332 A48 2.11593 -0.00003 0.00000 -0.00000 -0.00000 2.11593 A49 2.09641 0.00006 0.00000 0.00005 0.00005 2.09646 A50 2.07085 -0.00002 -0.00000 -0.00005 -0.00005 2.07080 A51 2.11115 0.00001 0.00000 -0.00003 -0.00003 2.11112 A52 2.09719 -0.00001 -0.00000 0.00005 0.00005 2.09724 A53 2.07479 0.00001 -0.00000 -0.00002 -0.00002 2.07477 A54 2.09218 0.00001 0.00000 0.00007 0.00007 2.09225 A55 2.10010 -0.00001 0.00000 -0.00009 -0.00009 2.10001 A56 2.09089 0.00001 -0.00000 0.00002 0.00002 2.09091 A57 2.09625 0.00006 0.00000 0.00019 0.00019 2.09644 A58 2.09774 -0.00006 0.00000 -0.00014 -0.00014 2.09759 A59 2.08919 -0.00000 -0.00000 -0.00005 -0.00005 2.08915 A60 2.09245 -0.00001 0.00000 -0.00004 -0.00004 2.09241 A61 2.09058 0.00001 -0.00000 0.00009 0.00009 2.09067 A62 2.10016 0.00000 -0.00000 -0.00005 -0.00005 2.10011 A63 2.11054 0.00003 0.00000 0.00010 0.00010 2.11064 A64 2.08029 0.00000 -0.00000 0.00009 0.00009 2.08038 A65 2.09234 -0.00003 -0.00000 -0.00019 -0.00019 2.09215 A66 2.10549 0.00034 -0.00000 -0.00004 -0.00004 2.10545 A67 2.13587 -0.00032 0.00000 0.00008 0.00008 2.13594 A68 2.04164 -0.00002 0.00000 -0.00001 -0.00001 2.04162 A69 2.09253 -0.00003 -0.00000 -0.00012 -0.00012 2.09241 A70 2.08956 0.00007 0.00000 0.00020 0.00020 2.08976 A71 2.10109 -0.00005 0.00000 -0.00009 -0.00009 2.10101 A72 2.06936 -0.00006 -0.00000 -0.00027 -0.00027 2.06909 A73 2.07494 -0.00001 -0.00000 -0.00007 -0.00007 2.07487 A74 2.13888 0.00007 0.00000 0.00033 0.00034 2.13922 A75 2.06208 -0.00006 -0.00000 -0.00019 -0.00019 2.06189 A76 2.10080 0.00006 0.00000 0.00032 0.00032 2.10112 A77 2.12030 -0.00000 -0.00000 -0.00013 -0.00013 2.12017 A78 2.07987 0.00001 0.00000 0.00007 0.00007 2.07995 A79 2.12024 -0.00002 -0.00000 -0.00020 -0.00020 2.12004 A80 2.08306 0.00001 0.00000 0.00012 0.00012 2.08319 A81 2.07742 -0.00016 -0.00000 0.00010 0.00010 2.07752 A82 2.05417 0.00013 0.00000 0.00002 0.00002 2.05419 A83 2.15135 0.00003 -0.00000 -0.00008 -0.00009 2.15127 A84 3.14350 -0.00019 0.00000 0.00013 0.00013 3.14363 A85 3.14972 -0.00053 0.00001 -0.01699 -0.01698 3.13275 D1 -0.00129 0.00004 -0.00000 0.00210 0.00210 0.00081 D2 -3.13774 0.00000 -0.00001 -0.00236 -0.00236 -3.14010 D3 0.00581 -0.00004 0.00000 -0.00192 -0.00192 0.00389 D4 -3.11937 -0.00003 -0.00000 -0.00204 -0.00204 -3.12141 D5 1.24530 0.00000 -0.00000 -0.00375 -0.00375 1.24155 D6 -0.85185 0.00003 -0.00000 -0.00249 -0.00249 -0.85434 D7 -2.94645 -0.00002 0.00000 -0.00260 -0.00260 -2.94905 D8 0.00793 0.00009 0.00000 0.00063 0.00063 0.00856 D9 3.04653 0.00002 -0.00001 -0.00402 -0.00402 3.04251 D10 -0.01012 -0.00008 -0.00000 -0.00164 -0.00164 -0.01177 D11 -3.13740 -0.00002 -0.00000 -0.00079 -0.00079 -3.13819 D12 -3.04024 0.00000 0.00001 0.00362 0.00363 -3.03661 D13 0.11567 0.00007 0.00001 0.00447 0.00449 0.12015 D14 -1.34317 0.00002 0.00003 0.00164 0.00167 -1.34151 D15 2.80462 0.00002 0.00003 0.00030 0.00033 2.80494 D16 0.76659 0.00000 0.00003 0.00108 0.00111 0.76770 D17 1.67498 -0.00006 0.00002 -0.00405 -0.00404 1.67094 D18 -0.46042 -0.00007 0.00002 -0.00539 -0.00537 -0.46579 D19 -2.49845 -0.00008 0.00002 -0.00461 -0.00459 -2.50304 D20 -0.00356 -0.00008 -0.00000 0.00057 0.00057 -0.00299 D21 3.12747 -0.00003 -0.00000 -0.00045 -0.00045 3.12702 D22 -0.00218 0.00003 -0.00000 -0.00151 -0.00152 -0.00370 D23 -3.13299 -0.00002 0.00000 -0.00047 -0.00047 -3.13346 D24 0.00725 0.00003 0.00000 0.00182 0.00182 0.00908 D25 3.13372 -0.00004 0.00000 0.00094 0.00094 3.13466 D26 -0.00364 -0.00003 0.00000 -0.00165 -0.00165 -0.00529 D27 3.13278 0.00001 0.00001 0.00282 0.00283 3.13561 D28 0.00834 -0.00001 0.00000 0.00012 0.00012 0.00846 D29 -3.14101 0.00002 -0.00000 0.00039 0.00039 -3.14061 D30 1.22068 0.00011 0.00002 0.00494 0.00496 1.22564 D31 -2.95058 0.00002 0.00002 0.00458 0.00460 -2.94598 D32 -0.83130 -0.00005 0.00002 0.00450 0.00451 -0.82679 D33 -2.95979 0.00009 0.00002 0.00698 0.00700 -2.95279 D34 -0.84786 0.00001 0.00002 0.00662 0.00664 -0.84123 D35 1.27141 -0.00006 0.00001 0.00654 0.00655 1.27797 D36 -0.87943 0.00013 0.00001 0.00587 0.00588 -0.87355 D37 1.23249 0.00005 0.00001 0.00551 0.00552 1.23802 D38 -2.93141 -0.00002 0.00001 0.00543 0.00544 -2.92598 D39 -0.99427 -0.00007 -0.00000 -0.00163 -0.00164 -0.99591 D40 1.14478 -0.00007 -0.00000 -0.00084 -0.00084 1.14393 D41 -3.08050 -0.00009 -0.00000 -0.00133 -0.00133 -3.08183 D42 -3.10009 0.00001 -0.00000 -0.00108 -0.00109 -3.10118 D43 -0.96105 0.00001 -0.00000 -0.00029 -0.00029 -0.96134 D44 1.09687 -0.00001 -0.00000 -0.00078 -0.00078 1.09608 D45 1.06260 0.00012 -0.00001 -0.00161 -0.00161 1.06099 D46 -3.08154 0.00012 -0.00001 -0.00081 -0.00082 -3.08235 D47 -1.02362 0.00010 -0.00001 -0.00130 -0.00131 -1.02493 D48 0.02663 -0.00001 0.00000 -0.00197 -0.00197 0.02466 D49 -3.09333 0.00002 -0.00000 -0.00305 -0.00305 -3.09638 D50 2.11038 -0.00001 0.00001 -0.00148 -0.00147 2.10891 D51 -1.00958 0.00002 0.00000 -0.00256 -0.00255 -1.01213 D52 -2.06801 -0.00004 0.00001 -0.00227 -0.00226 -2.07027 D53 1.09521 -0.00002 0.00000 -0.00334 -0.00334 1.09187 D54 1.02133 -0.00003 0.00000 0.00197 0.00198 1.02331 D55 3.11756 -0.00003 0.00000 0.00201 0.00202 3.11958 D56 -1.07136 -0.00004 0.00000 0.00172 0.00172 -1.06963 D57 -1.11659 0.00004 0.00000 0.00019 0.00019 -1.11640 D58 0.97963 0.00004 0.00000 0.00023 0.00024 0.97986 D59 3.07390 0.00003 0.00000 -0.00006 -0.00006 3.07384 D60 3.09209 0.00001 0.00000 0.00149 0.00150 3.09359 D61 -1.09487 0.00001 0.00000 0.00154 0.00154 -1.09333 D62 0.99940 -0.00000 0.00000 0.00124 0.00125 1.00065 D63 2.24103 0.00007 0.00001 0.01244 0.01246 2.25349 D64 -0.89493 0.00003 0.00001 0.00757 0.00758 -0.88735 D65 -1.89445 0.00011 0.00002 0.01407 0.01408 -1.88036 D66 1.25278 0.00007 0.00001 0.00919 0.00920 1.26198 D67 0.18949 0.00011 0.00001 0.01294 0.01296 0.20245 D68 -2.94648 0.00006 0.00001 0.00807 0.00808 -2.93840 D69 -0.00920 0.00004 -0.00000 0.00146 0.00145 -0.00774 D70 3.14075 0.00001 0.00000 0.00116 0.00116 -3.14127 D71 3.11420 0.00003 0.00000 0.00159 0.00159 3.11579 D72 -0.01904 -0.00000 0.00000 0.00129 0.00130 -0.01774 D73 3.01004 -0.00002 -0.00000 -0.00271 -0.00271 3.00733 D74 -0.13163 -0.00001 -0.00000 -0.00300 -0.00300 -0.13463 D75 -0.14032 0.00001 -0.00000 -0.00240 -0.00241 -0.14273 D76 3.00119 0.00002 -0.00001 -0.00269 -0.00270 2.99849 D77 3.13721 0.00002 -0.00000 -0.00025 -0.00026 3.13695 D78 -0.01548 0.00002 -0.00000 -0.00037 -0.00038 -0.01586 D79 -0.00430 0.00001 -0.00000 0.00003 0.00003 -0.00427 D80 3.12619 0.00001 -0.00000 -0.00009 -0.00009 3.12610 D81 -3.13873 -0.00002 0.00000 0.00041 0.00042 -3.13831 D82 -0.00312 -0.00001 0.00000 0.00017 0.00017 -0.00296 D83 0.00279 -0.00001 0.00000 0.00013 0.00013 0.00292 D84 3.13839 -0.00000 -0.00000 -0.00011 -0.00011 3.13828 D85 0.00298 -0.00001 -0.00000 -0.00041 -0.00041 0.00257 D86 3.13937 -0.00000 -0.00000 -0.00012 -0.00012 3.13925 D87 -3.12765 -0.00001 -0.00000 -0.00029 -0.00029 -3.12794 D88 0.00874 -0.00000 -0.00000 -0.00001 -0.00001 0.00873 D89 3.13991 0.00002 -0.00000 0.00081 0.00081 3.14072 D90 -0.00010 0.00001 0.00000 0.00063 0.00063 0.00053 D91 0.00350 0.00001 -0.00000 0.00053 0.00053 0.00402 D92 -3.13651 0.00001 0.00000 0.00034 0.00035 -3.13616 D93 -3.14140 -0.00002 0.00000 -0.00065 -0.00065 3.14113 D94 0.00201 -0.00001 0.00000 -0.00019 -0.00019 0.00183 D95 -0.00140 -0.00001 0.00000 -0.00047 -0.00047 -0.00187 D96 -3.14117 -0.00000 0.00000 -0.00001 -0.00001 -3.14117 D97 0.00002 0.00001 -0.00000 0.00009 0.00009 0.00011 D98 -3.13554 0.00001 0.00000 0.00034 0.00034 -3.13521 D99 3.13978 0.00000 -0.00000 -0.00038 -0.00038 3.13940 D100 0.00422 -0.00000 0.00000 -0.00013 -0.00013 0.00409 D101 -3.12653 0.00002 -0.00000 -0.00013 -0.00013 -3.12666 D102 0.01304 0.00002 -0.00000 -0.00059 -0.00059 0.01245 D103 -0.00544 -0.00001 0.00000 0.00089 0.00090 -0.00455 D104 3.13413 -0.00001 0.00000 0.00043 0.00043 3.13456 D105 0.00873 0.00000 0.00000 -0.00193 -0.00193 0.00680 D106 3.12583 -0.00001 0.00000 0.00015 0.00015 3.12597 D107 -3.11197 0.00002 -0.00000 -0.00297 -0.00297 -3.11495 D108 0.00512 0.00001 -0.00000 -0.00089 -0.00089 0.00422 D109 -3.14110 0.00000 -0.00000 -0.00044 -0.00044 -3.14154 D110 0.00129 0.00000 -0.00000 -0.00037 -0.00037 0.00092 D111 0.00253 0.00000 0.00000 0.00002 0.00002 0.00255 D112 -3.13827 0.00000 -0.00000 0.00010 0.00010 -3.13817 D113 -3.13729 0.00000 -0.00000 -0.00015 -0.00015 -3.13744 D114 0.00018 -0.00000 -0.00000 0.00018 0.00018 0.00036 D115 0.00351 0.00000 -0.00000 -0.00022 -0.00022 0.00328 D116 3.14097 -0.00000 0.00000 0.00011 0.00011 3.14108 D117 -0.00389 -0.00000 0.00000 0.00025 0.00025 -0.00364 D118 3.13326 -0.00001 0.00000 0.00077 0.00077 3.13402 D119 -3.14130 0.00000 -0.00000 -0.00009 -0.00009 -3.14139 D120 -0.00416 -0.00000 0.00000 0.00043 0.00043 -0.00373 D121 3.11697 -0.00002 0.00000 0.00238 0.00238 3.11935 D122 -0.00043 -0.00000 0.00000 0.00032 0.00032 -0.00010 D123 -0.02027 -0.00001 0.00000 0.00187 0.00187 -0.01840 D124 -3.13767 0.00001 0.00000 -0.00018 -0.00018 -3.13785 Item Value Threshold Converged? Maximum Force 0.000531 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.034010 0.000006 NO RMS Displacement 0.006644 0.000004 NO Predicted change in Energy=-8.985717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874759 8.151932 6.746044 2 9 0 -1.799346 10.935214 2.979331 3 9 0 2.408082 9.325555 -0.049097 4 8 0 1.191716 8.336744 4.479314 5 7 0 1.073277 11.307133 4.952433 6 7 0 2.365323 11.085136 5.309361 7 7 0 2.178436 13.010262 4.108123 8 7 0 -0.463456 7.299580 6.528166 9 7 0 3.536652 3.925190 12.081408 10 6 0 2.975516 12.136767 4.778247 11 6 0 0.987861 12.447047 4.235216 12 6 0 0.035267 10.335786 5.217398 13 6 0 0.059825 9.139852 4.229334 14 6 0 -1.251447 8.305478 4.410475 15 6 0 -1.255741 7.079005 3.499690 16 6 0 -1.408124 7.889147 5.843169 17 6 0 -2.143896 7.420352 8.110723 18 6 0 -0.857383 7.028978 7.821663 19 6 0 2.782849 4.449438 11.357383 20 6 0 0.073356 6.370184 8.739085 21 6 0 -0.230082 6.222036 10.102192 22 6 0 0.651531 5.593491 10.963274 23 6 0 1.871322 5.096208 10.475556 24 6 0 2.187600 5.241442 9.116101 25 6 0 1.296201 5.871086 8.263737 26 6 0 0.178962 9.633682 2.797338 27 6 0 1.255030 9.244619 1.998077 28 6 0 1.357797 9.718726 0.699089 29 6 0 0.424387 10.580079 0.142878 30 6 0 -0.650318 10.979780 0.930211 31 6 0 -0.750785 10.504210 2.227251 32 1 0 4.041508 12.279901 4.891263 33 1 0 0.048656 12.819952 3.849058 34 1 0 1.024035 7.883234 5.325156 35 1 0 -2.094834 8.951259 4.147078 36 1 0 -2.696933 7.306152 9.031887 37 1 0 -1.162316 6.611547 10.498871 38 1 0 0.407617 5.486619 12.014763 39 1 0 3.129104 4.857565 8.737838 40 1 0 1.538262 5.977922 7.211958 41 1 0 2.006397 8.575452 2.397713 42 1 0 0.539833 10.929316 -0.876516 43 1 0 -1.407587 11.657074 0.552380 44 1 0 -0.922482 10.857636 5.168680 45 1 0 0.171314 9.962148 6.235120 46 1 0 -0.392723 6.444103 3.713530 47 1 0 -2.163888 6.490773 3.648663 48 1 0 -1.210972 7.378217 2.449346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805341 0.000000 3 F 8.686757 5.428151 0.000000 4 O 4.659232 4.236561 4.792056 0.000000 5 N 5.362772 3.504771 5.542892 3.010163 0.000000 6 N 6.174642 4.774514 5.640126 3.101611 1.358699 7 N 7.489778 4.626310 5.559880 4.790947 2.198837 8 N 2.566780 5.253253 7.457258 2.830741 4.572194 9 N 9.350810 12.667325 13.326168 9.096832 10.553842 10 C 7.346894 5.242055 5.614993 4.208501 2.082582 11 C 6.298580 3.410486 5.487811 4.122589 1.349482 12 C 3.946420 2.955345 5.864025 2.424523 1.446093 13 C 3.990188 2.870949 4.884032 1.410195 2.499412 14 C 2.848439 3.043662 5.858369 2.444333 3.835100 15 C 3.783016 3.928947 5.573551 2.920893 5.041017 16 C 1.742199 4.199184 7.165577 2.969783 4.316640 17 C 1.712226 6.229298 9.535878 5.015298 5.952483 18 C 2.547114 6.292389 8.825326 4.132838 5.501139 19 C 8.184219 11.543551 12.410671 8.059199 9.538029 20 C 3.979726 7.584278 9.561239 4.823249 6.301748 21 C 4.688554 8.683996 10.938026 6.173350 7.353704 22 C 6.063445 9.913836 11.759510 7.061088 8.303841 23 C 6.765501 10.186324 11.355343 6.849661 8.349692 24 C 6.302032 9.272256 10.036406 5.663256 7.441132 25 C 4.990246 7.946870 9.070438 4.517991 6.369068 26 C 5.207022 2.375039 3.628513 2.353033 2.871353 27 C 6.386886 3.626318 2.350957 2.642874 3.607660 28 C 7.545532 4.080062 1.348133 4.028345 4.549168 29 C 7.770590 3.621681 2.354937 4.942269 4.907289 30 C 6.838771 2.349712 3.612383 4.793211 4.388190 31 C 5.519418 1.360467 4.068098 3.680083 3.376167 32 H 8.265294 6.291203 5.983593 4.882571 3.124166 33 H 6.223287 2.779168 5.742239 4.669365 2.134458 34 H 4.158331 4.773778 5.733975 0.974288 3.444478 35 H 2.828751 2.320996 6.166379 3.359973 4.029350 36 H 2.443776 7.114013 10.611476 6.075330 6.845748 37 H 4.403289 8.697321 11.461815 6.689756 7.603248 38 H 6.755538 10.779467 12.817020 8.094505 9.175946 39 H 7.132074 9.715341 9.883979 5.830368 7.755814 40 H 4.941473 7.323217 8.042770 3.626497 5.807078 41 H 6.550805 4.515577 2.590537 2.248055 3.854787 42 H 8.802087 4.509917 2.597503 5.985925 5.865489 43 H 7.266368 2.562157 4.511882 5.762099 5.063360 44 H 3.690569 2.359694 6.376921 3.361541 2.057149 45 H 3.580012 3.928170 6.700728 2.601156 2.065867 46 H 4.274731 4.763162 5.504964 2.584368 5.228105 47 H 3.585883 4.509318 6.527812 3.918886 5.947804 48 H 4.672091 3.644077 4.809563 3.288230 5.188412 6 7 8 9 10 6 N 0.000000 7 N 2.276842 0.000000 8 N 4.880360 6.741520 0.000000 9 N 9.924589 12.163739 7.630587 0.000000 10 C 1.326780 1.359189 6.187659 11.003682 0.000000 11 C 2.214947 1.323190 5.818966 11.860907 2.083729 12 C 2.449315 3.602289 3.344456 10.023476 3.475838 13 C 3.204046 4.413986 2.990828 10.046695 4.217115 14 C 4.649250 5.830138 2.473333 10.047687 5.716752 15 C 5.695270 6.880666 3.138158 10.322765 6.717083 16 C 4.973751 6.488421 1.307367 8.892659 6.196179 17 C 6.450684 8.120988 2.311483 7.762160 7.717405 18 C 5.757596 7.666964 1.378963 6.861958 7.074108 19 C 8.988069 11.234091 6.479440 1.169302 10.120137 20 C 6.264734 8.364676 2.457662 5.398476 7.573919 21 C 7.304595 9.370690 3.740217 4.835399 8.579294 22 C 8.066100 10.214353 4.880995 3.515306 9.298920 23 C 7.924700 10.162223 5.088018 2.592945 9.124037 24 C 6.976505 9.243078 4.238093 3.513617 8.184332 25 C 6.087502 8.307544 2.854679 4.835364 7.363932 26 C 3.632788 4.137311 4.447450 11.404162 4.243837 27 C 3.947765 4.414185 5.220927 11.626508 4.365081 28 C 4.912921 4.809280 6.568666 12.956452 5.010337 29 C 5.542098 4.970477 7.233384 14.017925 5.515268 30 C 5.318096 4.714216 6.701932 13.843669 5.412271 31 C 4.421200 4.289325 5.371228 12.600398 4.801890 32 H 2.100444 2.148900 6.912145 11.034231 1.081480 33 H 3.241762 2.153902 6.157467 12.611681 3.145893 34 H 3.471524 5.394462 2.000128 8.223521 4.711680 35 H 5.079108 5.893883 3.325510 10.951192 6.021153 36 H 7.332418 8.974940 3.355158 7.719331 8.579334 37 H 7.706378 9.640842 4.090024 5.639259 8.965224 38 H 8.952007 11.056942 5.843659 3.497622 10.158038 39 H 7.149858 9.423614 4.873661 3.494979 8.287867 40 H 5.512490 7.713457 2.494239 5.649674 6.776431 41 H 3.860704 4.756326 4.978822 10.850832 4.391936 42 H 6.451493 5.644641 8.307279 15.031517 6.274300 43 H 6.098429 5.228191 7.455814 14.735876 6.107344 44 H 3.298668 3.921004 3.836492 10.757718 4.121044 45 H 2.632833 4.224175 2.752831 9.052593 3.836012 46 H 5.629625 7.062648 2.942621 9.581560 6.699632 47 H 6.661820 7.846694 3.440520 10.497122 7.717945 48 H 5.891589 6.779348 4.147498 11.280069 6.752352 11 12 13 14 15 11 C 0.000000 12 C 2.515858 0.000000 13 C 3.434942 1.551493 0.000000 14 C 4.711456 2.535529 1.564745 0.000000 15 C 5.864352 3.901774 2.551506 1.527672 0.000000 16 C 5.394508 2.908781 2.514677 1.500164 2.484240 17 C 7.077791 4.649713 4.783121 3.907908 4.708181 18 C 6.754480 4.302789 4.266367 3.663460 4.340581 19 C 10.858591 8.938552 8.956781 8.910899 9.217818 20 C 7.619017 5.303746 5.292362 4.923142 5.451622 21 C 8.640345 6.391757 6.564157 6.146507 6.736424 22 C 9.609948 7.475575 7.633657 7.342708 7.845350 23 C 9.682830 7.646732 7.658190 7.538986 7.897640 24 C 8.785395 6.766444 6.603447 6.584700 6.839394 25 C 7.717987 5.550106 5.337589 5.221532 5.537835 26 C 3.261416 2.523943 1.519433 2.532273 3.012979 27 C 3.915573 3.611439 2.533377 3.603343 3.639876 28 C 4.481605 4.748154 3.805583 4.751822 4.652104 29 C 4.533244 5.095277 4.348136 5.118067 5.133082 30 C 3.969832 4.389161 3.843677 4.430067 4.710075 31 C 3.290810 3.096325 2.554780 3.138719 3.688646 32 H 3.127793 4.464965 5.113888 6.636457 7.552922 33 H 1.081796 2.836128 3.699713 4.731378 5.897625 34 H 4.692299 2.646560 1.926036 2.488523 3.029272 35 H 4.661686 2.756779 2.164460 1.094401 2.151400 36 H 7.938171 5.585152 5.833239 4.944242 5.721349 37 H 8.826648 6.572527 6.869719 6.320278 7.015396 38 H 10.454932 8.358064 8.606973 8.277902 8.820937 39 H 9.080682 7.209454 6.934340 7.057153 7.183305 40 H 7.142375 5.022772 4.591255 4.587843 4.774911 41 H 4.404893 3.864551 2.731763 3.838964 3.754365 42 H 5.351078 6.143505 5.431602 6.168103 6.099193 43 H 4.463800 5.058659 4.691450 5.112972 5.446872 44 H 2.654618 1.091780 2.190452 2.682649 4.144229 45 H 3.292581 1.092644 2.170663 2.845722 4.222745 46 H 6.181707 4.194042 2.781710 2.165145 1.092533 47 H 6.764227 4.699078 3.507092 2.169345 1.092219 48 H 5.806655 4.238212 2.808316 2.169672 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429594 0.000000 18 C 2.226577 1.375444 0.000000 19 C 7.733202 6.606054 5.692682 0.000000 20 C 3.590036 2.532567 1.463539 4.229197 0.000000 21 C 4.722956 3.010746 2.499094 3.714211 1.404309 22 C 5.977264 4.391910 3.769238 2.450857 2.425810 23 C 6.325685 5.207308 4.269025 1.423661 2.805536 24 C 5.536394 4.951797 3.760688 2.450497 2.426155 25 C 4.152721 3.775964 2.484766 3.715084 1.403711 26 C 3.852185 6.206977 5.753463 10.340744 6.779817 27 C 4.869746 7.228076 6.579172 10.626599 7.422931 28 C 6.120396 8.513325 7.929239 11.974782 8.803639 29 C 6.564490 8.947989 8.556693 12.996623 9.578163 30 C 5.853498 8.152304 7.946309 12.773329 9.096735 31 C 4.510600 6.787208 6.586809 11.511132 7.757149 32 H 7.062813 8.499374 7.756195 10.232844 8.091769 33 H 5.514665 7.219748 7.080811 11.572220 8.093979 34 H 2.486719 4.243752 3.240684 7.160457 3.853313 35 H 2.115745 4.249302 4.327705 9.800341 5.696448 36 H 3.488385 1.080479 2.219327 6.602784 2.938753 37 H 4.834071 2.705719 2.726660 4.579966 2.163791 38 H 6.867142 5.048869 4.643402 2.673877 3.409177 39 H 6.177058 5.896243 4.631035 2.673663 3.409636 40 H 3.769292 4.055450 2.686182 4.590186 2.152193 41 H 4.899096 7.155255 6.325508 9.894572 6.986619 42 H 7.628325 10.014275 9.634478 14.024558 10.651904 43 H 6.495362 8.696006 8.635073 13.647633 9.857309 44 H 3.082646 4.686405 4.658453 9.648551 5.820370 45 H 2.635447 3.916479 3.489817 7.965404 4.379685 46 H 2.766687 4.832699 4.175493 8.514190 5.047662 47 H 2.709702 4.557905 4.405740 9.384115 5.561672 48 H 3.437725 5.737884 5.395256 10.192226 6.498187 21 22 23 24 25 21 C 0.000000 22 C 1.383391 0.000000 23 C 2.413046 1.404653 0.000000 24 C 2.789109 2.428064 1.403297 0.000000 25 C 2.415082 2.789293 2.413161 1.384763 0.000000 26 C 8.072641 9.122991 9.077874 7.953186 6.729552 27 C 8.776004 9.698953 9.458160 8.219573 7.116243 28 C 10.157094 11.084668 10.826389 9.569783 8.487168 29 C 10.890767 11.916317 11.786887 10.589084 9.427779 30 C 10.341081 11.461643 11.492985 10.391877 9.147038 31 C 8.979023 10.119276 10.205708 9.153529 7.880048 32 H 9.060794 9.647245 9.354116 8.415827 7.744882 33 H 9.094608 10.158606 10.338705 9.473682 8.326614 34 H 5.210802 6.096724 5.917097 4.764894 3.571844 35 H 6.810972 8.079458 8.404847 7.536125 6.159015 36 H 2.899347 4.227963 5.276077 5.303658 4.312144 37 H 1.085419 2.131231 3.391129 3.874427 3.404176 38 H 2.146026 1.084687 2.159632 3.410380 3.873964 39 H 3.873935 3.410648 2.158386 1.084838 2.147448 40 H 3.397070 3.873816 3.396972 2.142382 1.084549 41 H 8.360586 9.170419 8.796303 7.502346 6.498324 42 H 11.970100 12.987075 12.832286 11.615483 10.473873 43 H 11.051021 12.222672 12.339597 11.288181 10.012650 44 H 6.804980 7.985365 8.316390 7.536337 6.274361 45 H 5.394794 6.455324 6.674481 5.886470 4.702919 46 H 6.394589 7.373791 7.257253 6.106737 4.887248 47 H 6.742392 7.888930 8.051969 7.098532 5.801305 48 H 7.801599 8.896130 8.895401 7.782141 6.508802 26 27 28 29 30 26 C 0.000000 27 C 1.395747 0.000000 28 C 2.408223 1.386618 0.000000 29 C 2.828791 2.432115 1.386562 0.000000 30 C 2.446600 2.789529 2.382478 1.390915 0.000000 31 C 1.395439 2.379577 2.719997 2.394033 1.385126 32 H 5.128962 5.034671 5.597878 6.206457 6.276422 33 H 3.357888 4.202912 4.610180 4.346719 3.520578 34 H 3.188743 3.602247 4.988079 5.872696 5.630950 35 H 2.730869 3.990721 4.939463 5.003313 4.068139 36 H 7.249674 8.297599 9.575849 9.973751 9.128052 37 H 8.381285 9.221720 10.584955 11.203279 10.531043 38 H 10.109963 10.731946 12.118501 12.918408 12.416173 39 H 8.173382 8.257286 9.559807 10.674081 10.617184 40 H 5.890768 6.159228 7.512899 8.508376 8.322789 41 H 2.149202 1.082611 2.147808 3.406694 3.872014 42 H 3.912301 3.407785 2.148750 1.083725 2.164086 43 H 3.413370 3.872920 3.380247 2.164195 1.083946 44 H 2.886954 4.170863 5.145293 5.210544 4.248954 45 H 3.453446 4.431909 5.666978 6.128727 5.463764 46 H 3.367439 3.674337 4.782711 5.524809 5.327812 47 H 4.011431 4.690107 5.614440 5.975962 5.461873 48 H 2.672104 3.125423 3.891010 4.271547 3.948843 31 32 33 34 35 31 C 0.000000 32 H 5.763342 0.000000 33 H 2.938031 4.161816 0.000000 34 H 4.429054 5.350148 5.244179 0.000000 35 H 2.811381 7.020567 4.432850 3.500841 0.000000 36 H 7.766475 9.342887 8.049967 5.283794 5.189437 37 H 9.151060 9.521307 9.177733 5.758875 6.832944 38 H 11.059545 10.492764 10.981138 7.132642 8.953573 39 H 9.451238 8.409501 9.838138 5.023185 8.069879 40 H 7.111563 7.167064 7.767974 2.730324 5.606569 41 H 3.369157 4.907383 4.894378 3.164510 4.474551 42 H 3.388182 6.881357 5.113395 6.926313 6.007552 43 H 2.136745 6.993315 3.786953 6.552408 4.551439 44 H 2.967557 5.171169 2.556403 3.558156 2.460153 45 H 4.148146 4.707051 3.724968 2.424262 3.243030 46 H 4.338398 7.423340 6.392545 2.583726 3.061205 47 H 4.486084 8.577004 6.707758 3.861662 2.511409 48 H 3.167480 7.588017 5.758328 3.677035 2.477492 36 37 38 39 40 36 H 0.000000 37 H 2.233734 0.000000 38 H 4.674023 2.455216 0.000000 39 H 6.326512 4.959232 4.305861 0.000000 40 H 4.797209 4.300977 4.958495 2.472709 0.000000 41 H 8.230717 8.917759 10.226663 7.435075 5.490289 42 H 11.035417 12.285759 13.993767 11.662174 9.536067 43 H 9.617431 11.155725 13.143657 11.567914 9.234760 44 H 5.539502 6.818925 8.802605 8.071871 5.834540 45 H 4.806565 5.584324 7.313719 6.408501 4.323982 46 H 5.859815 6.830898 8.394510 6.337511 4.023062 47 H 5.470656 6.924094 8.809801 7.522157 5.163914 48 H 6.748564 8.086099 9.884087 8.045812 5.674644 41 42 43 44 45 41 H 0.000000 42 H 4.290928 0.000000 43 H 4.955496 2.522661 0.000000 44 H 4.633028 6.219959 4.710059 0.000000 45 H 4.473941 7.186556 6.136713 1.770758 0.000000 46 H 3.468400 6.485007 6.180444 4.677325 4.364996 47 H 4.827219 6.891155 6.070390 4.787591 4.918676 48 H 3.433293 5.170782 4.684630 4.425422 4.787431 46 47 48 46 H 0.000000 47 H 1.772968 0.000000 48 H 1.772078 1.770302 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): 0.2417088 0.0694948 0.0646623 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 3124.0876034509 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.014626 -0.003356 0.002432 Rot= 1.000000 0.000096 0.000184 -0.000326 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2390 607. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1282 227. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28958246 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000009561 0.000057681 -0.000011649 2 9 0.000254221 0.000077839 0.000180942 3 9 0.000059345 -0.000042277 -0.000044266 4 8 0.000053546 -0.000201776 0.000289701 5 7 -0.000196281 0.000143234 -0.000142431 6 7 0.000043456 -0.000027826 -0.000266454 7 7 0.000135591 -0.000069359 -0.000175023 8 7 0.000096384 0.000121313 -0.000019980 9 7 -0.000151805 -0.000323117 0.000049926 10 6 0.000186427 0.000127902 0.000316434 11 6 -0.000135520 -0.000341464 -0.000010565 12 6 -0.000168003 -0.000051795 0.000029208 13 6 -0.000189553 -0.000034473 -0.000046511 14 6 0.000117917 0.000133894 -0.000073626 15 6 0.000000090 -0.000022902 -0.000050741 16 6 -0.000006600 0.000019962 0.000031794 17 6 0.000019659 -0.000049509 -0.000050177 18 6 -0.000009346 0.000004510 0.000026099 19 6 0.000347379 0.000613793 -0.000080800 20 6 0.000002429 -0.000009784 -0.000021676 21 6 -0.000001795 0.000050396 0.000015075 22 6 0.000007113 -0.000064702 0.000019014 23 6 -0.000193100 -0.000229842 0.000049549 24 6 0.000044878 -0.000074918 -0.000005601 25 6 -0.000001425 0.000034939 -0.000000018 26 6 -0.000229437 0.000096853 -0.000065407 27 6 0.000121721 0.000088722 0.000017388 28 6 -0.000083366 0.000063708 0.000050539 29 6 0.000021542 0.000020382 -0.000022860 30 6 0.000044435 -0.000038199 -0.000024675 31 6 -0.000081883 -0.000147172 0.000057083 32 1 0.000030789 0.000013411 0.000012796 33 1 -0.000078842 -0.000019000 0.000092202 34 1 -0.000010868 -0.000013517 0.000010821 35 1 -0.000000539 0.000019125 -0.000003944 36 1 0.000006095 -0.000019313 -0.000014753 37 1 0.000013208 -0.000005523 -0.000017002 38 1 -0.000002087 -0.000008262 -0.000015016 39 1 -0.000012703 -0.000004672 0.000001445 40 1 0.000006711 0.000003446 0.000008605 41 1 -0.000036403 0.000049503 -0.000068525 42 1 -0.000010751 0.000012376 -0.000005588 43 1 0.000000044 -0.000001922 0.000006532 44 1 -0.000025427 0.000107838 -0.000021845 45 1 -0.000001614 -0.000035093 -0.000029647 46 1 0.000018846 -0.000020095 0.000000872 47 1 0.000007551 0.000001705 0.000009608 48 1 -0.000002466 -0.000006020 0.000013147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613793 RMS 0.000111965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605850 RMS 0.000106219 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 13 14 15 16 18 19 17 21 22 DE= -2.32D-06 DEPred=-8.99D-06 R= 2.58D-01 Trust test= 2.58D-01 RLast= 4.07D-02 DXMaxT set to 6.75D-02 ITU= 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00164 0.00227 0.00386 0.00681 0.00836 Eigenvalues --- 0.00980 0.01212 0.01242 0.01463 0.01524 Eigenvalues --- 0.01626 0.01814 0.01872 0.02042 0.02047 Eigenvalues --- 0.02109 0.02123 0.02133 0.02143 0.02165 Eigenvalues --- 0.02174 0.02177 0.02202 0.02208 0.02218 Eigenvalues --- 0.02230 0.02237 0.02243 0.02255 0.02258 Eigenvalues --- 0.02329 0.02408 0.02482 0.02564 0.02648 Eigenvalues --- 0.03583 0.04399 0.04520 0.04872 0.05450 Eigenvalues --- 0.05581 0.05626 0.05854 0.06130 0.06515 Eigenvalues --- 0.07177 0.08000 0.08969 0.09639 0.12659 Eigenvalues --- 0.15115 0.15726 0.15946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16008 0.16040 0.16105 0.16221 0.16933 Eigenvalues --- 0.18116 0.18929 0.19961 0.22040 0.22331 Eigenvalues --- 0.22676 0.23036 0.23274 0.23500 0.23744 Eigenvalues --- 0.23990 0.24585 0.24661 0.24942 0.24985 Eigenvalues --- 0.25004 0.25041 0.25462 0.25987 0.27110 Eigenvalues --- 0.28663 0.29601 0.29756 0.30035 0.30829 Eigenvalues --- 0.31808 0.33538 0.34166 0.34446 0.34511 Eigenvalues --- 0.34573 0.34627 0.34700 0.35088 0.35236 Eigenvalues --- 0.35391 0.35404 0.35442 0.35486 0.35528 Eigenvalues --- 0.35720 0.35877 0.35948 0.36124 0.36593 Eigenvalues --- 0.38314 0.41348 0.41436 0.41894 0.42293 Eigenvalues --- 0.42860 0.43494 0.45194 0.45661 0.45737 Eigenvalues --- 0.46666 0.46706 0.46929 0.47167 0.47521 Eigenvalues --- 0.47965 0.48352 0.48803 0.51001 0.51698 Eigenvalues --- 0.53014 0.53329 0.54480 0.56577 0.60053 Eigenvalues --- 0.62808 0.68172 1.22052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-1.48128171D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29982 -0.29982 Iteration 1 RMS(Cart)= 0.00927487 RMS(Int)= 0.00002164 Iteration 2 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29228 -0.00003 0.00013 -0.00005 0.00008 3.29236 R2 3.23564 0.00003 -0.00008 0.00003 -0.00005 3.23559 R3 2.57091 -0.00007 -0.00009 -0.00010 -0.00019 2.57072 R4 2.54760 0.00008 0.00019 0.00035 0.00054 2.54814 R5 2.66488 0.00021 0.00015 0.00026 0.00041 2.66529 R6 1.84114 0.00002 0.00005 0.00014 0.00019 1.84133 R7 2.56757 0.00012 0.00007 0.00009 0.00016 2.56773 R8 2.55015 -0.00030 0.00001 -0.00034 -0.00033 2.54983 R9 2.73272 -0.00010 0.00014 0.00000 0.00015 2.73287 R10 2.50725 0.00000 -0.00002 0.00001 -0.00001 2.50724 R11 2.56850 0.00007 -0.00006 0.00010 0.00004 2.56853 R12 2.50047 0.00024 0.00006 0.00022 0.00028 2.50074 R13 2.47057 0.00001 -0.00009 0.00002 -0.00007 2.47050 R14 2.60586 -0.00002 0.00004 0.00004 0.00009 2.60595 R15 2.20966 0.00008 -0.00000 0.00003 0.00003 2.20969 R16 2.04370 0.00003 -0.00000 0.00003 0.00003 2.04373 R17 2.04430 0.00003 -0.00000 0.00002 0.00002 2.04431 R18 2.93190 -0.00023 0.00007 -0.00035 -0.00029 2.93161 R19 2.06317 0.00008 -0.00001 0.00015 0.00014 2.06331 R20 2.06480 -0.00002 -0.00003 -0.00005 -0.00007 2.06473 R21 2.95694 -0.00037 -0.00010 -0.00037 -0.00047 2.95647 R22 2.87131 -0.00001 -0.00002 -0.00049 -0.00051 2.87080 R23 2.88688 0.00006 0.00001 0.00006 0.00007 2.88695 R24 2.83490 -0.00008 0.00000 0.00010 0.00010 2.83500 R25 2.06812 0.00001 0.00001 0.00010 0.00011 2.06823 R26 2.06459 0.00003 0.00000 0.00003 0.00004 2.06463 R27 2.06399 -0.00001 0.00003 0.00006 0.00010 2.06409 R28 2.06556 -0.00001 0.00000 -0.00003 -0.00003 2.06553 R29 2.59921 -0.00000 0.00001 -0.00006 -0.00006 2.59916 R30 2.04181 -0.00001 0.00000 -0.00004 -0.00004 2.04177 R31 2.76569 0.00004 -0.00004 0.00009 0.00005 2.76574 R32 2.69033 -0.00003 0.00002 0.00005 0.00007 2.69040 R33 2.65376 0.00001 -0.00001 -0.00004 -0.00005 2.65371 R34 2.65263 0.00002 -0.00004 -0.00009 -0.00013 2.65250 R35 2.61423 0.00003 0.00002 0.00012 0.00014 2.61437 R36 2.05114 -0.00002 0.00001 -0.00001 -0.00000 2.05114 R37 2.65441 -0.00001 -0.00002 -0.00015 -0.00017 2.65424 R38 2.04976 -0.00001 -0.00000 -0.00004 -0.00004 2.04972 R39 2.65185 0.00001 -0.00001 -0.00003 -0.00004 2.65181 R40 2.61682 0.00004 0.00001 0.00012 0.00013 2.61696 R41 2.05005 -0.00001 -0.00001 -0.00006 -0.00007 2.04997 R42 2.04950 -0.00001 0.00000 -0.00003 -0.00003 2.04947 R43 2.63758 0.00006 -0.00001 -0.00005 -0.00006 2.63752 R44 2.63700 -0.00029 0.00010 -0.00025 -0.00015 2.63685 R45 2.62033 0.00002 -0.00003 -0.00005 -0.00008 2.62025 R46 2.04584 -0.00008 0.00000 -0.00008 -0.00008 2.04576 R47 2.62022 0.00000 -0.00007 -0.00009 -0.00016 2.62007 R48 2.62845 -0.00000 0.00005 0.00009 0.00014 2.62859 R49 2.04794 0.00001 -0.00001 -0.00001 -0.00002 2.04792 R50 2.61751 0.00002 -0.00000 -0.00000 -0.00001 2.61750 R51 2.04836 -0.00001 0.00000 -0.00000 0.00000 2.04836 A1 1.56006 -0.00006 -0.00002 -0.00009 -0.00011 1.55995 A2 1.85547 -0.00001 -0.00016 -0.00046 -0.00062 1.85485 A3 1.91540 0.00001 0.00001 0.00010 0.00011 1.91551 A4 2.12317 0.00012 -0.00052 0.00024 -0.00029 2.12288 A5 2.23870 -0.00013 0.00037 -0.00052 -0.00016 2.23854 A6 1.77489 0.00011 -0.00006 -0.00014 -0.00020 1.77469 A7 1.77906 0.00005 -0.00005 -0.00021 -0.00025 1.77880 A8 1.95363 -0.00002 0.00000 0.00025 0.00026 1.95389 A9 2.02310 -0.00017 0.00010 0.00013 0.00023 2.02333 A10 2.11343 0.00009 -0.00004 -0.00003 -0.00007 2.11335 A11 2.14660 0.00008 -0.00007 -0.00008 -0.00015 2.14645 A12 1.93226 -0.00000 -0.00000 0.00011 0.00010 1.93237 A13 2.13631 -0.00009 0.00029 -0.00013 0.00016 2.13646 A14 2.21450 0.00009 -0.00029 -0.00000 -0.00029 2.21421 A15 1.97112 -0.00047 0.00041 -0.00040 0.00001 1.97113 A16 1.87596 0.00007 0.00028 -0.00083 -0.00055 1.87541 A17 1.88702 0.00020 -0.00035 0.00047 0.00012 1.88715 A18 1.93254 0.00015 -0.00005 0.00020 0.00015 1.93270 A19 1.90458 0.00011 -0.00015 0.00020 0.00005 1.90463 A20 1.89045 -0.00004 -0.00017 0.00039 0.00021 1.89066 A21 1.91644 0.00006 0.00000 0.00045 0.00045 1.91689 A22 1.92669 -0.00024 0.00009 -0.00011 -0.00002 1.92667 A23 1.86421 0.00026 -0.00004 0.00067 0.00062 1.86484 A24 1.90080 0.00016 -0.00035 0.00003 -0.00032 1.90048 A25 1.92934 -0.00037 0.00031 -0.00066 -0.00035 1.92899 A26 1.92636 0.00012 0.00001 -0.00037 -0.00037 1.92599 A27 1.94061 0.00002 0.00028 -0.00008 0.00019 1.94080 A28 1.92417 -0.00023 0.00036 0.00021 0.00057 1.92474 A29 1.87894 0.00010 -0.00020 0.00018 -0.00002 1.87892 A30 1.92440 0.00012 -0.00016 -0.00048 -0.00063 1.92376 A31 1.90507 -0.00005 -0.00011 0.00000 -0.00010 1.90496 A32 1.88928 0.00005 -0.00019 0.00018 -0.00001 1.88927 A33 1.92585 0.00001 0.00006 0.00011 0.00017 1.92602 A34 1.93200 -0.00001 -0.00000 0.00001 0.00001 1.93201 A35 1.93159 0.00001 -0.00001 -0.00004 -0.00005 1.93154 A36 1.89349 -0.00000 -0.00002 -0.00005 -0.00007 1.89342 A37 1.89105 -0.00001 0.00003 -0.00000 0.00003 1.89108 A38 1.88867 0.00000 -0.00006 -0.00002 -0.00009 1.88859 A39 1.98753 0.00006 0.00000 -0.00008 -0.00008 1.98744 A40 2.14241 0.00009 -0.00044 -0.00027 -0.00072 2.14169 A41 2.15325 -0.00016 0.00045 0.00036 0.00080 2.15405 A42 1.93192 0.00006 0.00004 0.00026 0.00030 1.93222 A43 2.10155 -0.00002 0.00002 -0.00002 -0.00000 2.10155 A44 2.24958 -0.00003 -0.00006 -0.00021 -0.00027 2.24931 A45 1.99160 -0.00004 -0.00002 -0.00035 -0.00037 1.99123 A46 2.08824 0.00003 0.00006 0.00027 0.00033 2.08857 A47 2.20332 0.00000 -0.00004 0.00007 0.00003 2.20335 A48 2.11593 -0.00003 -0.00000 -0.00003 -0.00003 2.11590 A49 2.09646 0.00005 0.00002 0.00019 0.00021 2.09666 A50 2.07080 -0.00002 -0.00001 -0.00016 -0.00017 2.07063 A51 2.11112 0.00001 -0.00001 0.00010 0.00009 2.11121 A52 2.09724 -0.00002 0.00002 -0.00010 -0.00008 2.09716 A53 2.07477 0.00000 -0.00001 -0.00001 -0.00002 2.07476 A54 2.09225 -0.00000 0.00002 0.00003 0.00005 2.09231 A55 2.10001 -0.00000 -0.00003 0.00002 -0.00000 2.10001 A56 2.09091 0.00001 0.00001 -0.00006 -0.00005 2.09086 A57 2.09644 0.00003 0.00006 -0.00004 0.00002 2.09646 A58 2.09759 -0.00004 -0.00004 0.00014 0.00010 2.09770 A59 2.08915 0.00001 -0.00001 -0.00010 -0.00012 2.08903 A60 2.09241 -0.00001 -0.00001 0.00006 0.00004 2.09245 A61 2.09067 0.00000 0.00003 -0.00005 -0.00003 2.09064 A62 2.10011 0.00001 -0.00002 -0.00000 -0.00002 2.10009 A63 2.11064 0.00001 0.00003 0.00007 0.00010 2.11074 A64 2.08038 0.00000 0.00003 0.00000 0.00003 2.08041 A65 2.09215 -0.00001 -0.00006 -0.00007 -0.00013 2.09202 A66 2.10545 0.00043 -0.00001 0.00058 0.00057 2.10602 A67 2.13594 -0.00046 0.00002 -0.00074 -0.00072 2.13523 A68 2.04162 0.00003 -0.00000 0.00014 0.00013 2.04176 A69 2.09241 -0.00004 -0.00004 -0.00020 -0.00023 2.09218 A70 2.08976 0.00006 0.00006 0.00028 0.00034 2.09010 A71 2.10101 -0.00002 -0.00003 -0.00008 -0.00011 2.10090 A72 2.06909 -0.00002 -0.00008 -0.00016 -0.00024 2.06885 A73 2.07487 0.00001 -0.00002 -0.00004 -0.00006 2.07481 A74 2.13922 0.00001 0.00010 0.00020 0.00031 2.13952 A75 2.06189 -0.00004 -0.00006 -0.00015 -0.00020 2.06168 A76 2.10112 0.00003 0.00010 0.00020 0.00030 2.10141 A77 2.12017 0.00001 -0.00004 -0.00005 -0.00009 2.12008 A78 2.07995 -0.00000 0.00002 -0.00001 0.00001 2.07996 A79 2.12004 0.00001 -0.00006 -0.00005 -0.00011 2.11994 A80 2.08319 -0.00000 0.00004 0.00005 0.00009 2.08328 A81 2.07752 -0.00026 0.00003 -0.00047 -0.00045 2.07708 A82 2.05419 0.00020 0.00001 0.00043 0.00043 2.05462 A83 2.15127 0.00006 -0.00003 0.00001 -0.00002 2.15125 A84 3.14363 -0.00020 0.00004 -0.00064 -0.00061 3.14303 A85 3.13275 0.00061 -0.00509 0.01499 0.00990 3.14265 D1 0.00081 -0.00006 0.00063 -0.00175 -0.00112 -0.00031 D2 -3.14010 -0.00003 -0.00071 -0.00317 -0.00388 3.13921 D3 0.00389 0.00006 -0.00058 0.00196 0.00138 0.00527 D4 -3.12141 0.00002 -0.00061 0.00041 -0.00020 -3.12161 D5 1.24155 0.00012 -0.00112 -0.00124 -0.00236 1.23920 D6 -0.85434 0.00003 -0.00075 -0.00150 -0.00224 -0.85658 D7 -2.94905 -0.00014 -0.00078 -0.00139 -0.00217 -2.95122 D8 0.00856 0.00010 0.00019 0.00130 0.00149 0.01004 D9 3.04251 0.00005 -0.00121 -0.00037 -0.00158 3.04094 D10 -0.01177 -0.00003 -0.00049 -0.00029 -0.00079 -0.01255 D11 -3.13819 0.00000 -0.00024 0.00140 0.00117 -3.13702 D12 -3.03661 0.00001 0.00109 0.00145 0.00254 -3.03407 D13 0.12015 0.00004 0.00134 0.00315 0.00450 0.12465 D14 -1.34151 -0.00002 0.00050 0.00701 0.00751 -1.33400 D15 2.80494 0.00005 0.00010 0.00759 0.00769 2.81264 D16 0.76770 -0.00004 0.00033 0.00733 0.00766 0.77536 D17 1.67094 -0.00006 -0.00121 0.00506 0.00385 1.67479 D18 -0.46579 0.00000 -0.00161 0.00564 0.00403 -0.46176 D19 -2.50304 -0.00009 -0.00138 0.00538 0.00401 -2.49903 D20 -0.00299 -0.00015 0.00017 -0.00196 -0.00179 -0.00478 D21 3.12702 -0.00002 -0.00014 -0.00056 -0.00069 3.12633 D22 -0.00370 0.00014 -0.00045 0.00181 0.00136 -0.00234 D23 -3.13346 0.00001 -0.00014 0.00038 0.00024 -3.13323 D24 0.00908 -0.00006 0.00055 -0.00083 -0.00029 0.00879 D25 3.13466 -0.00009 0.00028 -0.00263 -0.00234 3.13231 D26 -0.00529 0.00004 -0.00050 0.00102 0.00053 -0.00477 D27 3.13561 0.00002 0.00085 0.00245 0.00330 3.13891 D28 0.00846 0.00001 0.00004 0.00054 0.00058 0.00904 D29 -3.14061 0.00001 0.00012 0.00004 0.00015 -3.14046 D30 1.22564 0.00016 0.00149 -0.00215 -0.00066 1.22498 D31 -2.94598 0.00000 0.00138 -0.00198 -0.00060 -2.94658 D32 -0.82679 0.00002 0.00135 -0.00284 -0.00149 -0.82827 D33 -2.95279 0.00003 0.00210 -0.00335 -0.00125 -2.95404 D34 -0.84123 -0.00013 0.00199 -0.00318 -0.00119 -0.84242 D35 1.27797 -0.00011 0.00196 -0.00404 -0.00207 1.27589 D36 -0.87355 0.00014 0.00176 -0.00262 -0.00086 -0.87441 D37 1.23802 -0.00002 0.00166 -0.00246 -0.00080 1.23721 D38 -2.92598 0.00000 0.00163 -0.00332 -0.00169 -2.92766 D39 -0.99591 -0.00006 -0.00049 -0.00001 -0.00050 -0.99641 D40 1.14393 -0.00006 -0.00025 -0.00052 -0.00078 1.14316 D41 -3.08183 -0.00008 -0.00040 -0.00008 -0.00048 -3.08230 D42 -3.10118 -0.00009 -0.00033 -0.00051 -0.00084 -3.10202 D43 -0.96134 -0.00009 -0.00009 -0.00103 -0.00112 -0.96246 D44 1.09608 -0.00010 -0.00023 -0.00058 -0.00082 1.09527 D45 1.06099 0.00019 -0.00048 0.00052 0.00003 1.06102 D46 -3.08235 0.00019 -0.00024 0.00000 -0.00024 -3.08260 D47 -1.02493 0.00017 -0.00039 0.00045 0.00005 -1.02487 D48 0.02466 0.00001 -0.00059 0.00244 0.00185 0.02651 D49 -3.09638 0.00009 -0.00091 0.00340 0.00248 -3.09389 D50 2.10891 0.00004 -0.00044 0.00301 0.00257 2.11148 D51 -1.01213 0.00012 -0.00077 0.00397 0.00320 -1.00893 D52 -2.07027 0.00007 -0.00068 0.00238 0.00170 -2.06857 D53 1.09187 0.00016 -0.00100 0.00334 0.00234 1.09421 D54 1.02331 -0.00010 0.00059 0.00047 0.00106 1.02437 D55 3.11958 -0.00011 0.00061 0.00048 0.00108 3.12066 D56 -1.06963 -0.00011 0.00052 0.00043 0.00095 -1.06869 D57 -1.11640 0.00010 0.00006 0.00058 0.00064 -1.11576 D58 0.97986 0.00010 0.00007 0.00059 0.00066 0.98053 D59 3.07384 0.00010 -0.00002 0.00054 0.00053 3.07437 D60 3.09359 0.00000 0.00045 0.00064 0.00109 3.09468 D61 -1.09333 -0.00000 0.00046 0.00065 0.00111 -1.09222 D62 1.00065 0.00000 0.00037 0.00060 0.00098 1.00162 D63 2.25349 0.00008 0.00373 0.00853 0.01227 2.26576 D64 -0.88735 0.00010 0.00227 0.00698 0.00925 -0.87810 D65 -1.88036 0.00002 0.00422 0.00825 0.01247 -1.86790 D66 1.26198 0.00004 0.00276 0.00669 0.00945 1.27143 D67 0.20245 0.00006 0.00389 0.00808 0.01197 0.21442 D68 -2.93840 0.00008 0.00242 0.00653 0.00895 -2.92945 D69 -0.00774 -0.00005 0.00044 -0.00185 -0.00141 -0.00916 D70 -3.14127 -0.00006 0.00035 -0.00131 -0.00096 3.14095 D71 3.11579 -0.00000 0.00048 -0.00013 0.00035 3.11614 D72 -0.01774 -0.00001 0.00039 0.00042 0.00081 -0.01693 D73 3.00733 -0.00000 -0.00081 -0.00106 -0.00188 3.00545 D74 -0.13463 0.00001 -0.00090 -0.00087 -0.00177 -0.13640 D75 -0.14273 0.00001 -0.00072 -0.00164 -0.00236 -0.14509 D76 2.99849 0.00002 -0.00081 -0.00144 -0.00225 2.99624 D77 3.13695 0.00002 -0.00008 0.00020 0.00013 3.13708 D78 -0.01586 0.00002 -0.00011 0.00007 -0.00004 -0.01590 D79 -0.00427 0.00000 0.00001 0.00001 0.00002 -0.00426 D80 3.12610 0.00000 -0.00003 -0.00012 -0.00015 3.12595 D81 -3.13831 -0.00002 0.00012 -0.00020 -0.00008 -3.13839 D82 -0.00296 -0.00001 0.00005 -0.00010 -0.00005 -0.00300 D83 0.00292 -0.00000 0.00004 -0.00001 0.00003 0.00295 D84 3.13828 0.00001 -0.00003 0.00010 0.00006 3.13834 D85 0.00257 0.00001 -0.00012 0.00027 0.00015 0.00273 D86 3.13925 -0.00001 -0.00004 -0.00020 -0.00024 3.13901 D87 -3.12794 0.00002 -0.00009 0.00040 0.00032 -3.12763 D88 0.00873 -0.00001 -0.00000 -0.00007 -0.00007 0.00866 D89 3.14072 -0.00004 0.00024 -0.00095 -0.00071 3.14001 D90 0.00053 -0.00003 0.00019 -0.00055 -0.00037 0.00017 D91 0.00402 -0.00002 0.00016 -0.00048 -0.00032 0.00370 D92 -3.13616 -0.00001 0.00010 -0.00008 0.00002 -3.13614 D93 3.14113 0.00004 -0.00019 0.00095 0.00076 -3.14129 D94 0.00183 0.00002 -0.00006 0.00055 0.00049 0.00232 D95 -0.00187 0.00003 -0.00014 0.00055 0.00041 -0.00145 D96 -3.14117 0.00001 -0.00000 0.00015 0.00015 -3.14103 D97 0.00011 -0.00001 0.00003 -0.00027 -0.00025 -0.00014 D98 -3.13521 -0.00002 0.00010 -0.00038 -0.00028 -3.13549 D99 3.13940 0.00001 -0.00011 0.00013 0.00002 3.13943 D100 0.00409 0.00000 -0.00004 0.00003 -0.00001 0.00408 D101 -3.12666 0.00003 -0.00004 0.00010 0.00006 -3.12661 D102 0.01245 0.00005 -0.00018 0.00050 0.00032 0.01277 D103 -0.00455 -0.00006 0.00027 -0.00082 -0.00055 -0.00510 D104 3.13456 -0.00004 0.00013 -0.00042 -0.00029 3.13427 D105 0.00680 0.00012 -0.00058 0.00216 0.00158 0.00838 D106 3.12597 -0.00003 0.00004 -0.00024 -0.00019 3.12578 D107 -3.11495 0.00019 -0.00089 0.00308 0.00218 -3.11276 D108 0.00422 0.00005 -0.00027 0.00068 0.00041 0.00464 D109 -3.14154 0.00003 -0.00013 0.00059 0.00045 -3.14108 D110 0.00092 0.00003 -0.00011 0.00039 0.00028 0.00120 D111 0.00255 0.00001 0.00001 0.00019 0.00019 0.00274 D112 -3.13817 0.00001 0.00003 -0.00001 0.00002 -3.13815 D113 -3.13744 0.00002 -0.00004 0.00004 -0.00001 -3.13744 D114 0.00036 -0.00002 0.00005 -0.00044 -0.00039 -0.00003 D115 0.00328 0.00001 -0.00007 0.00023 0.00017 0.00345 D116 3.14108 -0.00002 0.00003 -0.00024 -0.00021 3.14086 D117 -0.00364 -0.00003 0.00007 -0.00039 -0.00031 -0.00395 D118 3.13402 -0.00006 0.00023 -0.00105 -0.00082 3.13320 D119 -3.14139 0.00000 -0.00003 0.00009 0.00007 -3.14132 D120 -0.00373 -0.00003 0.00013 -0.00057 -0.00044 -0.00417 D121 3.11935 -0.00015 0.00071 -0.00245 -0.00174 3.11761 D122 -0.00010 -0.00000 0.00010 -0.00007 0.00003 -0.00008 D123 -0.01840 -0.00012 0.00056 -0.00180 -0.00124 -0.01963 D124 -3.13785 0.00003 -0.00005 0.00058 0.00052 -3.13732 Item Value Threshold Converged? Maximum Force 0.000606 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.044671 0.000006 NO RMS Displacement 0.009272 0.000004 NO Predicted change in Energy=-7.410610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.881410 8.135692 6.739277 2 9 0 -1.792873 10.943501 2.987878 3 9 0 2.399839 9.322843 -0.054984 4 8 0 1.190753 8.332164 4.476753 5 7 0 1.078099 11.302287 4.953808 6 7 0 2.371052 11.073155 5.303184 7 7 0 2.186299 13.004015 4.110510 8 7 0 -0.462686 7.303015 6.528374 9 7 0 3.537972 3.937681 12.088191 10 6 0 2.982728 12.124976 4.774169 11 6 0 0.993984 12.444971 4.241183 12 6 0 0.037938 10.332805 5.217589 13 6 0 0.060144 9.137956 4.228396 14 6 0 -1.252460 8.306115 4.409386 15 6 0 -1.260360 7.080991 3.496751 16 6 0 -1.409227 7.887103 5.841342 17 6 0 -2.150577 7.404183 8.103980 18 6 0 -0.859495 7.024838 7.819431 19 6 0 2.787166 4.465376 11.363531 20 6 0 0.072744 6.370804 8.738774 21 6 0 -0.234360 6.217807 10.100499 22 6 0 0.648717 5.593924 10.963586 23 6 0 1.873801 5.106515 10.479434 24 6 0 2.193680 5.256431 9.121351 25 6 0 1.300788 5.881380 8.266982 26 6 0 0.178465 9.633508 2.797214 27 6 0 1.251395 9.242304 1.994840 28 6 0 1.352627 9.718685 0.696609 29 6 0 0.421220 10.584486 0.144167 30 6 0 -0.650064 10.986701 0.935003 31 6 0 -0.749242 10.508777 2.231271 32 1 0 4.049766 12.263583 4.883035 33 1 0 0.054355 12.824099 3.862159 34 1 0 1.023056 7.879825 5.323334 35 1 0 -2.094792 8.954079 4.147740 36 1 0 -2.706309 7.282513 9.022536 37 1 0 -1.170704 6.599986 10.494620 38 1 0 0.401929 5.483486 12.014013 39 1 0 3.139220 4.880079 8.745713 40 1 0 1.545949 5.991967 7.216323 41 1 0 2.001375 8.569660 2.391116 42 1 0 0.535493 10.935540 -0.874724 43 1 0 -1.405303 11.668104 0.560509 44 1 0 -0.918489 10.857233 5.168922 45 1 0 0.172797 9.957880 6.234955 46 1 0 -0.399139 6.443212 3.709372 47 1 0 -2.170188 6.495080 3.644986 48 1 0 -1.215035 7.381694 2.446872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810582 0.000000 3 F 8.686938 5.428110 0.000000 4 O 4.662631 4.235311 4.793744 0.000000 5 N 5.375215 3.498012 5.545557 3.010299 0.000000 6 N 6.187036 4.766102 5.636878 3.096631 1.358784 7 N 7.502843 4.619506 5.563090 4.790765 2.198894 8 N 2.566721 5.249538 7.457504 2.828808 4.565901 9 N 9.351077 12.661561 13.332367 9.096972 10.544563 10 C 7.359629 5.233840 5.613593 4.205360 2.082474 11 C 6.311025 3.404667 5.493739 4.124244 1.349309 12 C 3.957958 2.948972 5.865035 2.424951 1.446171 13 C 3.995221 2.869242 4.884230 1.410411 2.499357 14 C 2.847966 3.044427 5.856930 2.444280 3.834703 15 C 3.775469 3.932112 5.571156 2.921266 5.040907 16 C 1.742242 4.198930 7.164984 2.969862 4.317174 17 C 1.712202 6.231310 9.537098 5.018207 5.961807 18 C 2.547326 6.290550 8.826693 4.133535 5.501149 19 C 8.184602 11.536656 12.414810 8.057810 9.526218 20 C 3.979930 7.580428 9.563477 4.823038 6.297320 21 C 4.688600 8.680468 10.941394 6.174785 7.352749 22 C 6.063594 9.909150 11.763509 7.061923 8.299832 23 C 6.765850 10.180291 11.359054 6.848616 8.339861 24 C 6.302456 9.265790 10.039090 5.660237 7.427335 25 C 4.990649 7.941331 9.072304 4.514895 6.357118 26 C 5.210196 2.374575 3.628505 2.353525 2.871422 27 C 6.388611 3.625984 2.350998 2.644225 3.609578 28 C 7.546308 4.079738 1.348420 4.029657 4.550484 29 C 7.771707 3.621849 2.355066 4.943323 4.907074 30 C 6.840815 2.349931 3.612535 4.793660 4.385993 31 C 5.522661 1.360369 4.068184 3.680138 3.373580 32 H 8.278063 6.282569 5.979485 4.878019 3.124085 33 H 6.235197 2.777277 5.753616 4.674035 2.134399 34 H 4.161156 4.771784 5.736213 0.974388 3.442793 35 H 2.829238 2.322549 6.164461 3.360035 4.028780 36 H 2.443737 7.117183 10.613061 6.078898 6.858198 37 H 4.403125 8.695079 11.465465 6.692656 7.607191 38 H 6.755543 10.774973 12.821584 8.096141 9.173993 39 H 7.132516 9.707898 9.886208 5.825584 7.737669 40 H 4.942129 7.317457 8.043368 3.620487 5.791145 41 H 6.552589 4.515259 2.590263 2.250199 3.858378 42 H 8.802691 4.510104 2.597797 5.987089 5.865211 43 H 7.268699 2.562689 4.512005 5.762375 5.059859 44 H 3.704843 2.351370 6.376115 3.362138 2.056869 45 H 3.592059 3.921584 6.702710 2.602010 2.065996 46 H 4.266905 4.766093 5.504264 2.585492 5.228906 47 H 3.573804 4.512494 6.524659 3.919520 5.947573 48 H 4.665839 3.648706 4.805690 3.288104 5.187894 6 7 8 9 10 6 N 0.000000 7 N 2.277020 0.000000 8 N 4.872897 6.735324 0.000000 9 N 9.915292 12.151905 7.631664 0.000000 10 C 1.326775 1.359209 6.180568 10.992498 0.000000 11 C 2.214958 1.323337 5.813161 11.849953 2.083644 12 C 2.449258 3.602283 3.338924 10.017635 3.475670 13 C 3.200072 4.413711 2.988354 10.045622 4.214457 14 C 4.645990 5.829635 2.473876 10.049651 5.714331 15 C 5.691022 6.880288 3.142660 10.330403 6.713968 16 C 4.973033 6.488943 1.307330 8.893584 6.195780 17 C 6.461497 8.131076 2.311221 7.762098 7.728152 18 C 5.758194 7.667040 1.379010 6.862256 7.074440 19 C 8.975729 11.219434 6.480161 1.169317 10.105811 20 C 6.260799 8.359870 2.457960 5.398749 7.569452 21 C 7.305944 9.369748 3.740306 4.835326 8.579866 22 C 8.064029 10.209714 4.881323 3.515064 9.295759 23 C 7.914646 10.150436 5.088680 2.593017 9.112550 24 C 6.960182 9.226788 4.238905 3.514024 8.166853 25 C 6.073227 8.294113 2.855458 4.835763 7.349228 26 C 3.627659 4.137205 4.445653 11.403990 4.240242 27 C 3.943449 4.415945 5.220330 11.629411 4.362566 28 C 4.908392 4.810730 6.568128 12.960088 5.007391 29 C 5.536796 4.970061 7.232389 14.019767 5.511021 30 C 5.311838 4.711514 6.700034 13.842757 5.406667 31 C 4.414908 4.286625 5.368810 12.598348 4.796460 32 H 2.100411 2.148847 6.904824 11.022560 1.081497 33 H 3.241827 2.153889 6.152918 12.600461 3.145775 34 H 3.466245 5.392717 1.998064 8.223660 4.707781 35 H 5.076347 5.893311 3.325237 10.951851 6.018987 36 H 7.347254 8.988948 3.354864 7.718626 8.594371 37 H 7.713902 9.645616 4.089822 5.639057 8.972183 38 H 8.953049 11.054759 5.843841 3.497110 10.158015 39 H 7.127081 9.401675 4.874519 3.495608 8.263546 40 H 5.491755 7.695774 2.495343 5.650075 6.755905 41 H 3.858017 4.759624 4.979246 10.855857 4.391158 42 H 6.446298 5.644139 8.306471 15.034030 6.270064 43 H 6.091616 5.223674 7.453720 14.733731 6.100694 44 H 3.299353 3.920282 3.832536 10.752513 4.120982 45 H 2.635215 4.224499 2.745586 9.045859 3.837435 46 H 5.625884 7.063252 2.947893 9.590784 6.697257 47 H 6.658172 7.846140 3.447064 10.507668 7.715136 48 H 5.886036 6.778440 4.151009 11.287485 6.748055 11 12 13 14 15 11 C 0.000000 12 C 2.515678 0.000000 13 C 3.436360 1.551342 0.000000 14 C 4.712210 2.534914 1.564495 0.000000 15 C 5.865878 3.901430 2.551497 1.527709 0.000000 16 C 5.395377 2.909436 2.515011 1.500215 2.483764 17 C 7.086537 4.658076 4.786794 3.907699 4.703561 18 C 6.754042 4.303210 4.266912 3.663946 4.341591 19 C 10.845151 8.930711 8.954318 8.912350 9.225516 20 C 7.613969 5.300699 5.291578 4.923941 5.455303 21 C 8.638171 6.391414 6.564724 6.147058 6.738490 22 C 9.604518 7.473053 7.633437 7.343567 7.849176 23 C 9.671752 7.640125 7.656197 7.540320 7.904390 24 C 8.770998 6.756934 6.599941 6.586278 6.848031 25 C 7.705966 5.541549 5.334291 5.222974 5.545596 26 C 3.264115 2.523288 1.519162 2.531524 3.012459 27 C 3.920382 3.612172 2.533523 3.602190 3.638121 28 C 4.486119 4.748138 3.805428 4.750426 4.650368 29 C 4.535968 5.094101 4.347845 5.117057 5.132447 30 C 3.969921 4.386511 3.843006 4.429420 4.710582 31 C 3.290506 3.093334 2.553970 3.138333 3.689498 32 H 3.127728 4.464817 5.110301 6.633211 7.548409 33 H 1.081804 2.836195 3.704296 4.734912 5.902989 34 H 4.691743 2.645516 1.925872 2.488975 3.031259 35 H 4.662145 2.755722 2.164270 1.094459 2.151399 36 H 7.950124 5.595783 5.837783 4.943945 5.715390 37 H 8.829224 6.575850 6.871815 6.320414 7.014953 38 H 10.451301 8.357019 8.607427 8.278562 8.823774 39 H 9.062032 7.197071 6.929385 7.058916 7.193880 40 H 7.127228 5.011179 4.586128 4.589691 4.785035 41 H 4.410853 3.866875 2.732570 3.838008 3.751996 42 H 5.353606 6.142241 5.431307 6.167047 6.098560 43 H 4.461778 5.055132 4.690690 5.112747 5.448314 44 H 2.653142 1.091854 2.190485 2.682654 4.144036 45 H 3.291671 1.092606 2.170540 2.844711 4.222343 46 H 6.184231 4.194602 2.782440 2.165314 1.092553 47 H 6.765252 4.698621 3.507070 2.169420 1.092269 48 H 5.808278 4.237437 2.807911 2.169658 1.093034 16 17 18 19 20 16 C 0.000000 17 C 2.429473 0.000000 18 C 2.226779 1.375414 0.000000 19 C 7.733855 6.606253 5.692946 0.000000 20 C 3.590336 2.532586 1.463564 4.229432 0.000000 21 C 4.723058 3.010891 2.499073 3.714282 1.404285 22 C 5.977557 4.392087 3.769340 2.450825 2.425917 23 C 6.326282 5.207464 4.269249 1.423701 2.805732 24 C 5.537132 4.951813 3.760869 2.450585 2.426224 25 C 4.153412 3.775899 2.484878 3.715240 1.403643 26 C 3.851936 6.209355 5.753711 10.339087 6.779274 27 C 4.869400 7.230054 6.580188 10.627794 7.423973 28 C 6.119707 8.514605 7.929999 11.976577 8.804705 29 C 6.563857 8.949139 8.556928 12.996744 9.578300 30 C 5.852863 8.153539 7.945790 12.770922 9.095483 31 C 4.510141 6.789031 6.586161 11.507696 7.755390 32 H 7.062049 8.510729 7.756785 10.217780 8.087538 33 H 5.516627 7.227050 7.080011 11.558854 8.088679 34 H 2.486843 4.246195 3.241219 7.159227 3.852982 35 H 2.115828 4.249367 4.327730 9.800491 5.696413 36 H 3.488258 1.080457 2.219140 6.602635 2.938515 37 H 4.833897 2.705928 2.726533 4.579990 2.163720 38 H 6.867280 5.049033 4.643434 2.673767 3.409236 39 H 6.177858 5.896175 4.631167 2.673742 3.409631 40 H 3.770302 4.055440 2.686396 4.590255 2.152140 41 H 4.899199 7.157782 6.327532 9.897821 6.989088 42 H 7.627611 10.015117 9.634724 14.025261 10.652243 43 H 6.494858 8.697148 8.634221 13.644097 9.855456 44 H 3.084583 4.696399 4.660036 9.641624 5.818457 45 H 2.635498 3.925899 3.489832 7.956433 4.375641 46 H 2.765934 4.827378 4.176458 8.523528 5.052009 47 H 2.709385 4.550766 4.407330 9.395265 5.567123 48 H 3.437379 5.733987 5.396123 10.199477 6.501407 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413070 1.404565 0.000000 24 C 2.788970 2.427889 1.403278 0.000000 25 C 2.414880 2.789176 2.413236 1.384834 0.000000 26 C 8.073129 9.122994 9.076582 7.950761 6.727290 27 C 8.778198 9.701149 9.459412 8.219625 7.116039 28 C 10.159125 11.086927 10.828084 9.570546 8.487528 29 C 10.891567 11.917101 11.787108 10.588655 9.427246 30 C 10.340285 11.460426 11.490981 10.389377 9.144837 31 C 8.977877 10.117479 10.202793 9.149925 7.876879 32 H 9.062399 9.644926 9.342276 8.396937 7.729197 33 H 9.090838 10.151796 10.327624 9.460730 8.316093 34 H 5.211978 6.097370 5.916112 4.762089 3.568750 35 H 6.810561 8.079185 8.404989 7.536604 6.159512 36 H 2.899333 4.227908 5.275882 5.303269 4.311712 37 H 1.085418 2.131286 3.391121 3.874286 3.403974 38 H 2.146073 1.084665 2.159502 3.410194 3.873824 39 H 3.873758 3.410446 2.158320 1.084800 2.147469 40 H 3.396907 3.873686 3.396970 2.142358 1.084535 41 H 8.364468 9.174526 8.799463 7.504034 6.499498 42 H 11.971015 12.988120 12.832985 11.615652 10.473824 43 H 11.049355 12.220420 12.336614 11.284956 10.009935 44 H 6.805348 7.983526 8.310787 7.528365 6.267557 45 H 5.394104 6.452175 6.666690 5.875276 4.692477 46 H 6.397223 7.378544 7.265450 6.117244 4.896653 47 H 6.745217 7.894315 8.061739 7.111130 5.812671 48 H 7.803484 8.899669 8.901651 7.790041 6.515672 26 27 28 29 30 26 C 0.000000 27 C 1.395716 0.000000 28 C 2.407998 1.386575 0.000000 29 C 2.828771 2.432208 1.386479 0.000000 30 C 2.446512 2.789574 2.382324 1.390988 0.000000 31 C 1.395359 2.379581 2.719796 2.394101 1.385121 32 H 5.123955 5.029978 5.592605 6.200209 6.269433 33 H 3.365914 4.212961 4.620586 4.355906 3.527106 34 H 3.189047 3.603798 4.989650 5.873770 5.631115 35 H 2.730062 3.989363 4.937573 5.001714 4.066998 36 H 7.252843 8.300164 9.577628 9.975465 9.130025 37 H 8.382874 9.224677 10.587469 11.204568 10.530936 38 H 10.110490 10.734717 12.121237 12.919514 12.415174 39 H 8.169810 8.256341 9.559921 10.673068 10.613986 40 H 5.887220 6.157543 7.512155 8.507152 8.320146 41 H 2.149346 1.082568 2.147670 3.406640 3.872012 42 H 3.912273 3.407926 2.148844 1.083713 2.164087 43 H 3.413319 3.872964 3.380079 2.164198 1.083947 44 H 2.885448 4.170274 5.143524 5.207435 4.244394 45 H 3.453015 4.433283 5.667670 6.127973 5.461233 46 H 3.368033 3.674071 4.782692 5.525742 5.329482 47 H 4.010563 4.688011 5.612021 5.974477 5.461634 48 H 2.671188 3.122416 3.888166 4.270557 3.949812 31 32 33 34 35 31 C 0.000000 32 H 5.756881 0.000000 33 H 2.943854 4.161692 0.000000 34 H 4.428689 5.345294 5.245880 0.000000 35 H 2.810773 7.017768 4.435926 3.501003 0.000000 36 H 7.769181 9.359010 8.059772 5.286686 5.189579 37 H 9.150913 9.529928 9.177684 5.761317 6.832172 38 H 11.058065 10.494155 10.975342 7.133963 8.953038 39 H 9.446710 8.382452 9.822064 5.018895 8.070546 40 H 7.107758 7.144683 7.755856 2.724121 5.607611 41 H 3.369217 4.904145 4.904600 3.167157 4.473487 42 H 3.388197 6.874998 5.122128 6.927556 6.005808 43 H 2.136796 6.985456 3.790490 6.552288 4.550774 44 H 2.963082 5.171374 2.553941 3.557864 2.459370 45 H 4.145253 4.709017 3.722822 2.423284 3.241303 46 H 4.340066 7.419363 6.398805 2.586768 3.061349 47 H 4.486361 8.572993 6.712096 3.864088 2.511000 48 H 3.168927 7.581943 5.764907 3.678480 2.477765 36 37 38 39 40 36 H 0.000000 37 H 2.234045 0.000000 38 H 4.674032 2.455260 0.000000 39 H 6.326020 4.959052 4.305653 0.000000 40 H 4.796834 4.300828 4.958343 2.472618 0.000000 41 H 8.233758 8.922358 10.231464 7.435631 5.489494 42 H 11.036740 12.286990 13.995080 11.661938 9.535459 43 H 9.619351 11.154703 13.141474 11.564062 9.231916 44 H 5.552051 6.822817 8.802042 8.061316 5.825472 45 H 4.818449 5.587951 7.312333 6.394344 4.310115 46 H 5.852963 6.830775 8.398205 6.350441 4.035554 47 H 5.461275 6.922966 8.813610 7.537602 5.178537 48 H 6.743374 8.085745 9.886757 8.055619 5.683488 41 42 43 44 45 41 H 0.000000 42 H 4.290910 0.000000 43 H 4.955494 2.522545 0.000000 44 H 4.634091 6.216578 4.704462 0.000000 45 H 4.477270 7.185742 6.133074 1.770923 0.000000 46 H 3.467282 6.486022 6.182814 4.677990 4.365612 47 H 4.824728 6.889570 6.071179 4.787223 4.918180 48 H 3.429236 5.169833 4.686990 4.424575 4.786688 46 47 48 46 H 0.000000 47 H 1.772978 0.000000 48 H 1.772100 1.770276 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): 0.2416666 0.0695513 0.0646461 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 3124.2334522139 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.006269 -0.003997 0.003504 Rot= 1.000000 0.000119 0.000062 -0.000153 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3583 3337. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 3006 2456. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28958967 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000026786 -0.000046763 -0.000015366 2 9 0.000046090 0.000056452 0.000031107 3 9 -0.000078545 0.000033709 0.000055648 4 8 -0.000085558 -0.000130258 0.000204288 5 7 -0.000174232 -0.000134777 -0.000249075 6 7 -0.000024246 0.000187166 -0.000104525 7 7 0.000021822 -0.000095529 0.000019488 8 7 0.000129006 0.000027802 -0.000061777 9 7 -0.000003097 0.000023185 0.000074415 10 6 0.000302773 0.000057175 0.000124088 11 6 -0.000082257 -0.000133884 -0.000058816 12 6 -0.000116144 0.000080629 0.000187363 13 6 -0.000143487 -0.000108140 0.000047648 14 6 0.000165738 0.000110771 -0.000028196 15 6 -0.000038747 -0.000060298 -0.000077229 16 6 -0.000050176 0.000073039 0.000082224 17 6 0.000037139 0.000051988 0.000074508 18 6 -0.000071866 -0.000006537 -0.000071381 19 6 0.000006019 -0.000032026 -0.000176661 20 6 -0.000007590 0.000007162 -0.000015527 21 6 -0.000022114 0.000002910 0.000064303 22 6 -0.000048837 0.000026044 0.000020314 23 6 -0.000003089 0.000015815 0.000071627 24 6 0.000031824 0.000001431 -0.000037088 25 6 0.000055508 -0.000029309 -0.000013284 26 6 -0.000108744 0.000122595 -0.000084686 27 6 0.000044187 0.000061779 0.000015484 28 6 0.000139415 -0.000053621 -0.000111012 29 6 -0.000071061 0.000048152 0.000034845 30 6 0.000033875 -0.000013942 -0.000043545 31 6 0.000052390 -0.000058481 0.000006629 32 1 0.000029941 0.000001701 -0.000001842 33 1 -0.000066348 -0.000066469 0.000044001 34 1 0.000011881 0.000031519 -0.000035814 35 1 0.000001545 -0.000009155 -0.000002676 36 1 -0.000005333 -0.000015524 0.000002999 37 1 0.000008998 -0.000009769 -0.000010495 38 1 -0.000009714 0.000002166 0.000001018 39 1 0.000012232 0.000000314 -0.000013522 40 1 0.000015315 -0.000008073 -0.000001740 41 1 -0.000022568 0.000014138 -0.000013915 42 1 0.000001059 -0.000001065 -0.000008891 43 1 -0.000007221 -0.000004788 0.000007811 44 1 0.000069494 0.000019780 0.000065617 45 1 0.000003426 -0.000050080 -0.000013259 46 1 0.000023710 0.000005145 0.000006138 47 1 0.000027983 0.000014192 0.000009712 48 1 -0.000003611 -0.000008270 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302773 RMS 0.000073148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450948 RMS 0.000069115 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 13 14 15 16 18 19 20 17 21 22 23 DE= -7.21D-06 DEPred=-7.41D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 1.1348D-01 1.0478D-01 Trust test= 9.73D-01 RLast= 3.49D-02 DXMaxT set to 1.05D-01 ITU= 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00172 0.00237 0.00385 0.00697 0.00846 Eigenvalues --- 0.00974 0.01200 0.01233 0.01438 0.01574 Eigenvalues --- 0.01631 0.01812 0.01869 0.02040 0.02047 Eigenvalues --- 0.02122 0.02130 0.02136 0.02145 0.02165 Eigenvalues --- 0.02174 0.02177 0.02202 0.02208 0.02218 Eigenvalues --- 0.02230 0.02237 0.02243 0.02256 0.02259 Eigenvalues --- 0.02325 0.02407 0.02483 0.02535 0.02658 Eigenvalues --- 0.03477 0.04429 0.04758 0.04936 0.05488 Eigenvalues --- 0.05581 0.05627 0.05855 0.06344 0.06761 Eigenvalues --- 0.07147 0.07967 0.08793 0.09616 0.12652 Eigenvalues --- 0.15382 0.15744 0.15956 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16010 0.16033 0.16142 0.16226 0.16966 Eigenvalues --- 0.18114 0.18836 0.19973 0.22041 0.22380 Eigenvalues --- 0.22683 0.22983 0.23452 0.23502 0.23767 Eigenvalues --- 0.24546 0.24582 0.24711 0.24944 0.24955 Eigenvalues --- 0.25007 0.25070 0.25718 0.26060 0.27031 Eigenvalues --- 0.28908 0.29619 0.30037 0.30362 0.30911 Eigenvalues --- 0.32920 0.33236 0.33605 0.34429 0.34497 Eigenvalues --- 0.34531 0.34592 0.34740 0.35089 0.35235 Eigenvalues --- 0.35393 0.35434 0.35465 0.35496 0.35529 Eigenvalues --- 0.35732 0.35901 0.36018 0.36088 0.36712 Eigenvalues --- 0.38282 0.40767 0.41442 0.41872 0.42289 Eigenvalues --- 0.42963 0.43874 0.44675 0.45203 0.45783 Eigenvalues --- 0.46674 0.46763 0.46955 0.47168 0.47461 Eigenvalues --- 0.47574 0.48002 0.48992 0.50610 0.51307 Eigenvalues --- 0.52702 0.53196 0.53598 0.55633 0.58594 Eigenvalues --- 0.62716 0.64412 1.22062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-5.75151704D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06107 0.24673 -0.30780 Iteration 1 RMS(Cart)= 0.00697290 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00001507 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 3.29236 0.00001 0.00013 0.00003 0.00016 3.29252 R2 3.23559 0.00002 -0.00008 0.00011 0.00002 3.23562 R3 2.57072 -0.00000 -0.00010 0.00012 0.00002 2.57075 R4 2.54814 -0.00010 0.00023 -0.00038 -0.00015 2.54799 R5 2.66529 0.00003 0.00018 -0.00013 0.00005 2.66534 R6 1.84133 -0.00005 0.00006 -0.00015 -0.00009 1.84124 R7 2.56773 0.00012 0.00008 0.00006 0.00014 2.56787 R8 2.54983 -0.00018 -0.00001 -0.00016 -0.00017 2.54965 R9 2.73287 -0.00008 0.00016 -0.00012 0.00004 2.73290 R10 2.50724 0.00001 -0.00002 0.00003 0.00001 2.50725 R11 2.56853 0.00004 -0.00006 0.00011 0.00005 2.56858 R12 2.50074 0.00016 0.00008 0.00005 0.00013 2.50088 R13 2.47050 -0.00002 -0.00010 0.00008 -0.00002 2.47048 R14 2.60595 -0.00003 0.00005 -0.00003 0.00002 2.60597 R15 2.20969 0.00003 -0.00000 0.00004 0.00004 2.20973 R16 2.04373 0.00003 0.00000 0.00003 0.00003 2.04376 R17 2.04431 0.00002 0.00000 -0.00001 -0.00001 2.04431 R18 2.93161 -0.00009 0.00005 0.00026 0.00031 2.93192 R19 2.06331 -0.00005 -0.00000 -0.00013 -0.00013 2.06318 R20 2.06473 0.00000 -0.00003 -0.00008 -0.00011 2.06462 R21 2.95647 -0.00026 -0.00013 -0.00023 -0.00037 2.95610 R22 2.87080 0.00018 -0.00005 0.00035 0.00030 2.87110 R23 2.88695 0.00008 0.00001 0.00022 0.00024 2.88719 R24 2.83500 -0.00005 0.00001 0.00019 0.00019 2.83519 R25 2.06823 -0.00001 0.00002 -0.00009 -0.00008 2.06815 R26 2.06463 0.00002 0.00000 0.00002 0.00002 2.06465 R27 2.06409 -0.00003 0.00004 -0.00011 -0.00007 2.06402 R28 2.06553 -0.00000 0.00000 0.00002 0.00002 2.06555 R29 2.59916 0.00000 0.00000 -0.00006 -0.00006 2.59910 R30 2.04177 0.00001 0.00000 0.00001 0.00001 2.04178 R31 2.76574 -0.00001 -0.00004 0.00003 -0.00001 2.76573 R32 2.69040 -0.00006 0.00003 -0.00019 -0.00016 2.69025 R33 2.65371 0.00003 -0.00001 0.00011 0.00010 2.65381 R34 2.65250 0.00007 -0.00005 0.00020 0.00015 2.65265 R35 2.61437 -0.00004 0.00003 -0.00010 -0.00007 2.61430 R36 2.05114 -0.00001 0.00001 -0.00005 -0.00005 2.05110 R37 2.65424 0.00006 -0.00003 0.00015 0.00012 2.65436 R38 2.04972 0.00000 -0.00001 0.00001 0.00001 2.04973 R39 2.65181 0.00003 -0.00001 0.00009 0.00008 2.65189 R40 2.61696 -0.00003 0.00002 -0.00008 -0.00006 2.61690 R41 2.04997 0.00001 -0.00002 0.00004 0.00002 2.05000 R42 2.04947 0.00000 -0.00000 -0.00001 -0.00001 2.04946 R43 2.63752 0.00005 -0.00001 0.00003 0.00001 2.63754 R44 2.63685 -0.00007 0.00010 -0.00020 -0.00010 2.63675 R45 2.62025 0.00005 -0.00004 0.00013 0.00009 2.62034 R46 2.04576 -0.00003 -0.00000 0.00000 0.00000 2.04576 R47 2.62007 0.00003 -0.00008 0.00016 0.00008 2.62014 R48 2.62859 -0.00005 0.00006 -0.00012 -0.00006 2.62852 R49 2.04792 0.00001 -0.00002 0.00004 0.00002 2.04794 R50 2.61750 0.00002 -0.00001 0.00002 0.00002 2.61752 R51 2.04836 -0.00000 0.00000 -0.00001 -0.00001 2.04835 A1 1.55995 -0.00003 -0.00003 0.00004 0.00001 1.55996 A2 1.85485 -0.00000 -0.00020 -0.00027 -0.00047 1.85439 A3 1.91551 -0.00006 0.00001 -0.00019 -0.00018 1.91533 A4 2.12288 0.00022 -0.00056 0.00036 -0.00020 2.12268 A5 2.23854 -0.00016 0.00037 -0.00007 0.00029 2.23883 A6 1.77469 0.00017 -0.00008 0.00045 0.00037 1.77506 A7 1.77880 0.00012 -0.00006 0.00033 0.00027 1.77907 A8 1.95389 -0.00007 0.00002 -0.00010 -0.00007 1.95382 A9 2.02333 -0.00022 0.00012 -0.00056 -0.00044 2.02289 A10 2.11335 0.00011 -0.00004 0.00026 0.00022 2.11357 A11 2.14645 0.00011 -0.00008 0.00031 0.00023 2.14668 A12 1.93237 -0.00001 0.00000 -0.00003 -0.00002 1.93234 A13 2.13646 -0.00010 0.00031 -0.00054 -0.00024 2.13623 A14 2.21421 0.00011 -0.00031 0.00056 0.00025 2.21446 A15 1.97113 -0.00045 0.00042 -0.00151 -0.00109 1.97004 A16 1.87541 0.00006 0.00026 -0.00001 0.00024 1.87565 A17 1.88715 0.00021 -0.00035 0.00061 0.00026 1.88741 A18 1.93270 0.00015 -0.00004 0.00055 0.00052 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-0.00002 2.09999 A56 2.09086 0.00002 0.00000 0.00013 0.00013 2.09099 A57 2.09646 0.00001 0.00006 -0.00018 -0.00012 2.09634 A58 2.09770 -0.00005 -0.00004 -0.00003 -0.00007 2.09762 A59 2.08903 0.00004 -0.00002 0.00021 0.00019 2.08922 A60 2.09245 -0.00002 -0.00001 -0.00009 -0.00010 2.09234 A61 2.09064 0.00002 0.00003 0.00009 0.00011 2.09076 A62 2.10009 0.00000 -0.00002 0.00001 -0.00001 2.10008 A63 2.11074 -0.00001 0.00004 -0.00008 -0.00004 2.11070 A64 2.08041 0.00002 0.00003 0.00010 0.00013 2.08054 A65 2.09202 -0.00001 -0.00007 -0.00002 -0.00009 2.09193 A66 2.10602 0.00006 0.00002 -0.00001 0.00001 2.10603 A67 2.13523 -0.00002 -0.00002 0.00007 0.00005 2.13527 A68 2.04176 -0.00004 0.00000 -0.00009 -0.00008 2.04167 A69 2.09218 0.00003 -0.00005 0.00016 0.00011 2.09229 A70 2.09010 -0.00001 0.00008 -0.00017 -0.00009 2.09001 A71 2.10090 -0.00002 -0.00003 0.00002 -0.00002 2.10088 A72 2.06885 0.00002 -0.00010 0.00014 0.00004 2.06889 A73 2.07481 0.00002 -0.00003 0.00011 0.00009 2.07490 A74 2.13952 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-0.00227 -0.00321 -2.95443 D8 0.01004 0.00003 0.00028 0.00007 0.00035 0.01040 D9 3.04094 0.00002 -0.00133 0.00098 -0.00035 3.04059 D10 -0.01255 -0.00001 -0.00055 0.00029 -0.00026 -0.01281 D11 -3.13702 0.00000 -0.00017 0.00051 0.00034 -3.13668 D12 -3.03407 -0.00003 0.00127 -0.00073 0.00054 -3.03352 D13 0.12465 -0.00001 0.00166 -0.00051 0.00114 0.12579 D14 -1.33400 -0.00007 0.00097 -0.00381 -0.00284 -1.33684 D15 2.81264 -0.00001 0.00057 -0.00353 -0.00296 2.80968 D16 0.77536 -0.00008 0.00081 -0.00396 -0.00315 0.77222 D17 1.67479 -0.00007 -0.00101 -0.00271 -0.00372 1.67107 D18 -0.46176 -0.00001 -0.00141 -0.00243 -0.00384 -0.46560 D19 -2.49903 -0.00008 -0.00117 -0.00286 -0.00403 -2.50306 D20 -0.00478 -0.00004 0.00007 -0.00041 -0.00035 -0.00513 D21 3.12633 -0.00000 -0.00018 0.00021 0.00003 3.12635 D22 -0.00234 0.00003 -0.00038 0.00058 0.00020 -0.00214 D23 -3.13323 -0.00001 -0.00013 -0.00005 -0.00018 -3.13341 D24 0.00879 -0.00001 0.00054 -0.00050 0.00005 0.00883 D25 3.13231 -0.00003 0.00015 -0.00074 -0.00060 3.13172 D26 -0.00477 -0.00001 -0.00048 0.00040 -0.00007 -0.00484 D27 3.13891 -0.00001 0.00107 -0.00070 0.00037 3.13929 D28 0.00904 -0.00000 0.00007 0.00001 0.00008 0.00912 D29 -3.14046 0.00002 0.00013 0.00058 0.00071 -3.13975 D30 1.22498 0.00014 0.00149 0.00036 0.00185 1.22683 D31 -2.94658 0.00003 0.00138 0.00048 0.00186 -2.94473 D32 -0.82827 0.00011 0.00130 0.00092 0.00222 -0.82606 D33 -2.95404 0.00002 0.00208 -0.00030 0.00178 -2.95226 D34 -0.84242 -0.00009 0.00197 -0.00019 0.00178 -0.84064 D35 1.27589 -0.00002 0.00189 0.00025 0.00214 1.27803 D36 -0.87441 0.00009 0.00176 0.00036 0.00211 -0.87229 D37 1.23721 -0.00002 0.00165 0.00047 0.00212 1.23933 D38 -2.92766 0.00006 0.00157 0.00091 0.00248 -2.92518 D39 -0.99641 -0.00004 -0.00053 0.00185 0.00132 -0.99509 D40 1.14316 -0.00003 -0.00031 0.00176 0.00145 1.14461 D41 -3.08230 -0.00004 -0.00044 0.00184 0.00140 -3.08091 D42 -3.10202 -0.00003 -0.00039 0.00166 0.00128 -3.10075 D43 -0.96246 -0.00002 -0.00016 0.00157 0.00141 -0.96105 D44 1.09527 -0.00003 -0.00029 0.00165 0.00135 1.09662 D45 1.06102 0.00008 -0.00049 0.00187 0.00137 1.06240 D46 -3.08260 0.00008 -0.00027 0.00178 0.00151 -3.08109 D47 -1.02487 0.00007 -0.00040 0.00185 0.00145 -1.02342 D48 0.02651 -0.00001 -0.00049 -0.00057 -0.00106 0.02545 D49 -3.09389 0.00003 -0.00079 0.00143 0.00064 -3.09325 D50 2.11148 -0.00005 -0.00030 -0.00129 -0.00159 2.10990 D51 -1.00893 -0.00001 -0.00059 0.00071 0.00012 -1.00881 D52 -2.06857 0.00006 -0.00059 -0.00031 -0.00090 -2.06947 D53 1.09421 0.00010 -0.00089 0.00169 0.00081 1.09501 D54 1.02437 -0.00008 0.00067 -0.00132 -0.00065 1.02372 D55 3.12066 -0.00008 0.00069 -0.00134 -0.00065 3.12001 D56 -1.06869 -0.00007 0.00059 -0.00116 -0.00057 -1.06926 D57 -1.11576 0.00007 0.00010 -0.00071 -0.00061 -1.11637 D58 0.98053 0.00006 0.00011 -0.00072 -0.00061 0.97992 D59 3.07437 0.00007 0.00001 -0.00055 -0.00053 3.07383 D60 3.09468 -0.00000 0.00053 -0.00096 -0.00043 3.09424 D61 -1.09222 -0.00001 0.00054 -0.00097 -0.00043 -1.09265 D62 1.00162 0.00000 0.00044 -0.00080 -0.00036 1.00126 D63 2.26576 0.00006 0.00458 0.00119 0.00577 2.27153 D64 -0.87810 0.00007 0.00290 0.00239 0.00529 -0.87281 D65 -1.86790 0.00001 0.00510 0.00058 0.00568 -1.86222 D66 1.27143 0.00002 0.00341 0.00179 0.00520 1.27662 D67 0.21442 0.00004 0.00472 0.00079 0.00551 0.21993 D68 -2.92945 0.00004 0.00303 0.00200 0.00503 -2.92442 D69 -0.00916 0.00001 0.00036 -0.00041 -0.00005 -0.00921 D70 3.14095 -0.00001 0.00030 -0.00103 -0.00073 3.14022 D71 3.11614 -0.00000 0.00051 -0.00066 -0.00015 3.11599 D72 -0.01693 -0.00002 0.00045 -0.00128 -0.00083 -0.01776 D73 3.00545 -0.00001 -0.00095 0.00019 -0.00075 3.00470 D74 -0.13640 0.00000 -0.00103 0.00067 -0.00036 -0.13676 D75 -0.14509 0.00002 -0.00089 0.00084 -0.00004 -0.14513 D76 2.99624 0.00003 -0.00097 0.00132 0.00035 2.99660 D77 3.13708 0.00001 -0.00007 0.00064 0.00057 3.13765 D78 -0.01590 0.00001 -0.00012 0.00067 0.00055 -0.01535 D79 -0.00426 0.00000 0.00001 0.00017 0.00018 -0.00408 D80 3.12595 0.00000 -0.00004 0.00020 0.00016 3.12611 D81 -3.13839 -0.00002 0.00012 -0.00078 -0.00065 -3.13905 D82 -0.00300 -0.00001 0.00005 -0.00050 -0.00046 -0.00346 D83 0.00295 -0.00001 0.00004 -0.00031 -0.00027 0.00268 D84 3.13834 0.00000 -0.00003 -0.00004 -0.00007 3.13827 D85 0.00273 0.00000 -0.00012 0.00015 0.00003 0.00276 D86 3.13901 0.00000 -0.00005 0.00001 -0.00004 3.13896 D87 -3.12763 0.00000 -0.00007 0.00012 0.00005 -3.12757 D88 0.00866 0.00000 -0.00001 -0.00002 -0.00002 0.00863 D89 3.14001 -0.00000 0.00021 -0.00043 -0.00022 3.13979 D90 0.00017 -0.00000 0.00017 -0.00033 -0.00016 0.00001 D91 0.00370 -0.00000 0.00014 -0.00029 -0.00015 0.00355 D92 -3.13614 -0.00000 0.00011 -0.00019 -0.00009 -3.13623 D93 -3.14129 0.00000 -0.00015 0.00029 0.00014 -3.14116 D94 0.00232 -0.00000 -0.00003 0.00009 0.00006 0.00238 D95 -0.00145 -0.00000 -0.00012 0.00019 0.00008 -0.00138 D96 -3.14103 -0.00000 0.00001 -0.00000 0.00000 -3.14102 D97 -0.00014 0.00000 0.00001 0.00013 0.00014 0.00001 D98 -3.13549 -0.00000 0.00009 -0.00014 -0.00006 -3.13554 D99 3.13943 0.00001 -0.00011 0.00033 0.00021 3.13964 D100 0.00408 -0.00000 -0.00004 0.00005 0.00001 0.00409 D101 -3.12661 0.00002 -0.00004 0.00108 0.00104 -3.12556 D102 0.01277 0.00002 -0.00016 0.00110 0.00093 0.01370 D103 -0.00510 -0.00002 0.00024 -0.00081 -0.00057 -0.00567 D104 3.13427 -0.00002 0.00012 -0.00080 -0.00068 3.13359 D105 0.00838 0.00003 -0.00050 0.00057 0.00007 0.00845 D106 3.12578 -0.00001 0.00003 -0.00106 -0.00102 3.12476 D107 -3.11276 0.00006 -0.00078 0.00250 0.00172 -3.11105 D108 0.00464 0.00002 -0.00025 0.00087 0.00062 0.00526 D109 -3.14108 0.00000 -0.00011 0.00004 -0.00007 -3.14115 D110 0.00120 0.00001 -0.00010 0.00027 0.00018 0.00138 D111 0.00274 -0.00000 0.00002 0.00002 0.00004 0.00279 D112 -3.13815 0.00000 0.00003 0.00026 0.00029 -3.13786 D113 -3.13744 0.00001 -0.00005 0.00050 0.00046 -3.13699 D114 -0.00003 0.00000 0.00003 0.00011 0.00014 0.00011 D115 0.00345 0.00001 -0.00006 0.00027 0.00021 0.00366 D116 3.14086 -0.00000 0.00002 -0.00012 -0.00010 3.14076 D117 -0.00395 -0.00001 0.00006 -0.00023 -0.00018 -0.00413 D118 3.13320 -0.00002 0.00019 -0.00070 -0.00052 3.13268 D119 -3.14132 0.00000 -0.00002 0.00016 0.00014 -3.14118 D120 -0.00417 -0.00001 0.00011 -0.00031 -0.00020 -0.00437 D121 3.11761 -0.00005 0.00063 -0.00196 -0.00133 3.11628 D122 -0.00008 -0.00001 0.00010 -0.00035 -0.00025 -0.00033 D123 -0.01963 -0.00004 0.00050 -0.00150 -0.00100 -0.02063 D124 -3.13732 0.00000 -0.00002 0.00011 0.00009 -3.13724 Item Value Threshold Converged? Maximum Force 0.000451 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.033218 0.000006 NO RMS Displacement 0.006972 0.000004 NO Predicted change in Energy=-2.874506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886301 8.125982 6.735486 2 9 0 -1.790683 10.947954 2.994037 3 9 0 2.397488 9.329164 -0.055944 4 8 0 1.188290 8.325741 4.473193 5 7 0 1.081661 11.295404 4.953865 6 7 0 2.374837 11.064742 5.301692 7 7 0 2.191582 12.994356 4.107328 8 7 0 -0.464089 7.302597 6.527421 9 7 0 3.542204 3.955260 12.094067 10 6 0 2.987707 12.115049 4.771045 11 6 0 0.998489 12.437277 4.240004 12 6 0 0.040737 10.327274 5.219696 13 6 0 0.059013 9.134362 4.227832 14 6 0 -1.254661 8.304386 4.407945 15 6 0 -1.264430 7.080511 3.493445 16 6 0 -1.411755 7.883802 5.839512 17 6 0 -2.154794 7.395929 8.100623 18 6 0 -0.861892 7.021784 7.817610 19 6 0 2.790180 4.478038 11.367080 20 6 0 0.071610 6.371173 8.738095 21 6 0 -0.237055 6.216819 10.099367 22 6 0 0.647342 5.596829 10.963848 23 6 0 1.875371 5.114885 10.481510 24 6 0 2.196811 5.266043 9.123889 25 6 0 1.302506 5.886971 8.268116 26 6 0 0.177061 9.633536 2.797716 27 6 0 1.249236 9.243444 1.993780 28 6 0 1.351020 9.723991 0.697076 29 6 0 0.420852 10.593224 0.147844 30 6 0 -0.649381 10.994724 0.940406 31 6 0 -0.748990 10.512610 2.235099 32 1 0 4.055119 12.252086 4.878383 33 1 0 0.058821 12.817462 3.862146 34 1 0 1.021301 7.874014 5.320188 35 1 0 -2.096257 8.953679 4.147400 36 1 0 -2.711387 7.271144 9.018245 37 1 0 -1.175688 6.594895 10.491929 38 1 0 0.399348 5.485336 12.013883 39 1 0 3.144614 4.893891 8.749735 40 1 0 1.548897 5.998559 7.217857 41 1 0 1.998309 8.568426 2.387734 42 1 0 0.535494 10.947601 -0.869865 43 1 0 -1.403337 11.679018 0.568622 44 1 0 -0.915024 10.853137 5.175111 45 1 0 0.178273 9.950282 6.235876 46 1 0 -0.403670 6.441625 3.704664 47 1 0 -2.174723 6.495323 3.641403 48 1 0 -1.219416 7.382670 2.443960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812727 0.000000 3 F 8.688475 5.428042 0.000000 4 O 4.664779 4.235349 4.793965 0.000000 5 N 5.381834 3.494568 5.540369 3.010201 0.000000 6 N 6.194485 4.763451 5.631786 3.097811 1.358857 7 N 7.509539 4.613633 5.550573 4.789198 2.198860 8 N 2.566781 5.247216 7.458973 2.827901 4.561571 9 N 9.350668 12.654959 13.334616 9.095039 10.531595 10 C 7.367201 5.229998 5.604404 4.205410 2.082847 11 C 6.317143 3.398529 5.483862 4.122515 1.349218 12 C 3.963692 2.948372 5.863692 2.424928 1.446190 13 C 3.997504 2.869274 4.884378 1.410438 2.498607 14 C 2.848074 3.045473 5.857872 2.443915 3.834399 15 C 3.772838 3.934904 5.573530 2.919989 5.040069 16 C 1.742328 4.198731 7.166296 2.970247 4.317468 17 C 1.712214 6.231105 9.538881 5.019861 5.965118 18 C 2.547249 6.288428 8.828387 4.133845 5.499297 19 C 8.184228 11.530480 12.416646 8.055839 9.514455 20 C 3.979828 7.576889 9.565278 4.822520 6.291951 21 C 4.688187 8.676584 10.943392 6.175191 7.348961 22 C 6.063191 9.904362 11.765591 7.061741 8.293509 23 C 6.765568 10.174816 11.360928 6.847010 8.329685 24 C 6.302519 9.260632 10.040845 5.657547 7.415245 25 C 4.990814 7.937082 9.074010 4.512437 6.346982 26 C 5.211808 2.374501 3.628541 2.353749 2.868638 27 C 6.390240 3.625876 2.350999 2.644500 3.605651 28 C 7.547908 4.079757 1.348340 4.029968 4.545563 29 C 7.773131 3.621814 2.355094 4.943590 4.901792 30 C 6.842255 2.349928 3.612508 4.793860 4.381184 31 C 5.524272 1.360381 4.068138 3.680288 3.369828 32 H 8.285945 6.278927 5.969824 4.878430 3.124483 33 H 6.240177 2.769357 5.743607 4.671684 2.134177 34 H 4.163642 4.771513 5.737085 0.974342 3.441474 35 H 2.829742 2.323953 6.164644 3.359865 4.029048 36 H 2.443835 7.117423 10.614940 6.080884 6.863022 37 H 4.402417 8.691703 11.467407 6.693982 7.606613 38 H 6.754996 10.770053 12.823739 8.096439 9.168767 39 H 7.132709 9.702417 9.887863 5.821822 7.722939 40 H 4.942630 7.313682 8.044949 3.616489 5.779320 41 H 6.554244 4.515110 2.590295 2.250370 3.855085 42 H 8.804066 4.510082 2.597850 5.987367 5.859615 43 H 7.270039 2.562642 4.512002 5.762523 5.054971 44 H 3.709188 2.352202 6.376454 3.362194 2.057013 45 H 3.601290 3.921945 6.700575 2.601215 2.066160 46 H 4.264551 4.768207 5.506953 2.583576 5.227416 47 H 3.569138 4.515805 6.527338 3.918184 5.947048 48 H 4.663499 3.652421 4.808362 3.286977 5.186913 6 7 8 9 10 6 N 0.000000 7 N 2.276729 0.000000 8 N 4.869871 6.730939 0.000000 9 N 9.901709 12.137440 7.631684 0.000000 10 C 1.326778 1.359234 6.177333 10.977991 0.000000 11 C 2.214807 1.323408 5.808300 11.836444 2.083945 12 C 2.449206 3.602336 3.333716 10.005989 3.475926 13 C 3.200404 4.411567 2.986153 10.041583 4.213885 14 C 4.646677 5.827759 2.474017 10.049939 5.714078 15 C 5.691057 6.877095 3.145612 10.336422 6.712638 16 C 4.974527 6.488626 1.307321 8.893515 6.196801 17 C 6.466202 8.135095 2.311311 7.761545 7.733143 18 C 5.757757 7.665606 1.379019 6.862048 7.074060 19 C 8.963599 11.206694 6.480023 1.169336 10.093098 20 C 6.256461 8.354928 2.457968 5.398538 7.565264 21 C 7.303562 9.366847 3.740222 4.834902 8.577833 22 C 8.058680 10.203918 4.881271 3.514594 9.290603 23 C 7.904478 10.139834 5.088612 2.592953 9.102142 24 C 6.947359 9.213725 4.239055 3.514284 8.153628 25 C 6.062910 8.283570 2.855674 4.835872 7.338826 26 C 3.626081 4.131402 4.444665 11.401279 4.236941 27 C 3.940354 4.407316 5.220753 11.629204 4.356788 28 C 4.903907 4.799130 6.568918 12.960361 4.999313 29 C 5.531956 4.957664 7.232589 14.018475 5.502608 30 C 5.307695 4.700957 6.699318 13.839350 5.399754 31 C 4.412159 4.279167 5.367437 12.594144 4.791842 32 H 2.100553 2.149014 6.902174 11.007566 1.081512 33 H 3.241643 2.154083 6.147427 12.587180 3.146086 34 H 3.465999 5.390592 1.997576 8.221741 4.706876 35 H 5.077368 5.891879 3.324837 10.951071 6.019127 36 H 7.353491 8.995074 3.354929 7.717718 8.601267 37 H 7.715200 9.646488 4.089565 5.638531 8.974100 38 H 8.949069 11.050388 5.843734 3.496442 10.154378 39 H 7.110623 9.384975 4.874760 3.496236 8.246194 40 H 5.479058 7.683072 2.495862 5.650290 6.743034 41 H 3.855453 4.752180 4.980234 10.857155 4.386071 42 H 6.440887 5.630655 8.306928 15.033186 6.260683 43 H 6.087191 5.213060 7.452686 14.729247 6.093583 44 H 3.299089 3.921221 3.826018 10.738694 4.121529 45 H 2.634315 4.224987 2.740048 9.031873 3.837299 46 H 5.625283 7.059444 2.951759 9.598647 6.695248 47 H 6.658427 7.843414 3.450661 10.515831 7.714150 48 H 5.885826 6.774416 4.153502 11.293571 6.746156 11 12 13 14 15 11 C 0.000000 12 C 2.515790 0.000000 13 C 3.433950 1.551505 0.000000 14 C 4.710168 2.535561 1.564302 0.000000 15 C 5.862858 3.901907 2.551300 1.527834 0.000000 16 C 5.394613 2.909375 2.514871 1.500318 2.484152 17 C 7.089624 4.659708 4.787651 3.907864 4.703013 18 C 6.751878 4.300019 4.265860 3.664035 4.343258 19 C 10.833045 8.919828 8.950391 8.912420 9.230756 20 C 7.608518 5.294414 5.289409 4.924074 5.458435 21 C 8.634397 6.386250 6.563128 6.147011 6.740895 22 C 9.598183 7.465946 7.631133 7.343592 7.852586 23 C 9.661405 7.630305 7.652702 7.540438 7.909177 24 C 8.758705 6.745920 6.595867 6.586677 6.853786 25 C 7.695754 5.531837 5.330640 5.223401 5.550782 26 C 3.258206 2.523063 1.519322 2.531661 3.013283 27 C 3.912668 3.611328 2.533676 3.602710 3.639477 28 C 4.476443 4.747093 3.805677 4.751358 4.652767 29 C 4.525481 5.093025 4.348046 5.118064 5.135404 30 C 3.960277 4.385668 3.843167 4.430363 4.713529 31 C 3.282937 3.092870 2.554099 3.138984 3.691669 32 H 3.128069 4.465049 5.110018 6.633205 7.547241 33 H 1.081801 2.836249 3.701209 4.731912 5.899114 34 H 4.689423 2.643878 1.925544 2.489460 3.031700 35 H 4.660632 2.757413 2.164325 1.094417 2.151361 36 H 7.955105 5.598490 5.839072 4.944139 5.714319 37 H 8.828762 6.573186 6.871120 6.320083 7.015873 38 H 10.446130 8.350685 8.605453 8.278470 8.826698 39 H 9.046889 7.184489 6.924604 7.059478 7.200664 40 H 7.115311 5.000496 4.581841 4.590466 4.791312 41 H 4.404379 3.865960 2.732602 3.838330 3.752593 42 H 5.342683 6.141038 5.431517 6.168186 6.101851 43 H 4.452277 5.054212 4.690795 5.113771 5.451620 44 H 2.654328 1.091787 2.190953 2.683287 4.145214 45 H 3.292629 1.092548 2.170758 2.846683 4.223495 46 H 6.180654 4.194173 2.781836 2.165333 1.092564 47 H 6.762723 4.699268 3.506851 2.169519 1.092232 48 H 5.804647 4.238324 2.808025 2.169802 1.093044 16 17 18 19 20 16 C 0.000000 17 C 2.429557 0.000000 18 C 2.226724 1.375382 0.000000 19 C 7.733660 6.605800 5.692715 0.000000 20 C 3.590292 2.532463 1.463561 4.229202 0.000000 21 C 4.722829 3.010482 2.498960 3.714109 1.404336 22 C 5.977369 4.391672 3.769230 2.450723 2.425913 23 C 6.326155 5.207111 4.269101 1.423617 2.805585 24 C 5.537287 4.951762 3.760937 2.450498 2.426238 25 C 4.153633 3.775967 2.485029 3.715083 1.403723 26 C 3.852068 6.210093 5.753261 10.336419 6.778070 27 C 4.870232 7.231477 6.581005 10.627434 7.424454 28 C 6.120774 8.516050 7.931009 11.976652 8.805468 29 C 6.564640 8.950047 8.557215 12.995402 9.578105 30 C 5.853230 8.153914 7.945147 12.767667 9.094010 31 C 4.510176 6.789283 6.585063 11.503690 7.753312 32 H 7.063455 8.516344 7.757069 10.204856 8.083988 33 H 5.514851 7.228956 7.076955 11.546876 8.082678 34 H 2.487882 4.248172 3.241887 7.157268 3.852601 35 H 2.115756 4.249468 4.327392 9.799612 5.695916 36 H 3.488371 1.080462 2.219085 6.601947 2.938282 37 H 4.833424 2.705299 2.726294 4.579856 2.163732 38 H 6.866992 5.048525 4.643285 2.673777 3.409238 39 H 6.178144 5.896207 4.631292 2.673771 3.409670 40 H 3.770867 4.055767 2.686744 4.590079 2.152288 41 H 4.900206 7.159617 6.329013 9.898838 6.990506 42 H 7.628524 10.016071 9.635193 14.024324 10.652313 43 H 6.495077 8.697160 8.633124 13.639883 9.853374 44 H 3.083038 4.695523 4.654556 9.628650 5.810017 45 H 2.637354 3.930038 3.487109 7.943347 4.368352 46 H 2.766530 4.827172 4.178861 8.530473 5.056311 47 H 2.709553 4.549300 4.409240 9.402435 5.571148 48 H 3.437718 5.733494 5.397609 10.204696 6.504307 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413013 1.404626 0.000000 24 C 2.789128 2.428110 1.403319 0.000000 25 C 2.415062 2.789335 2.413173 1.384804 0.000000 26 C 8.072147 9.121506 9.074312 7.948261 6.725225 27 C 8.778955 9.701659 9.459312 8.219250 7.115900 28 C 10.159986 11.087616 10.828386 9.570781 8.487975 29 C 10.891215 11.916425 11.786113 10.587836 9.426821 30 C 10.338518 11.458104 11.488235 10.386915 9.142994 31 C 8.975668 10.114629 10.199314 9.146565 7.874165 32 H 9.061230 9.640450 9.331986 8.383462 7.718929 33 H 9.086196 10.144854 10.317244 9.448856 8.306084 34 H 5.212515 6.097238 5.914514 4.759357 3.566188 35 H 6.809768 8.078349 8.404231 7.536215 6.159268 36 H 2.898749 4.227264 5.275314 5.303018 4.311608 37 H 1.085393 2.131263 3.391091 3.874420 3.404107 38 H 2.146030 1.084669 2.159640 3.410429 3.873987 39 H 3.873929 3.410686 2.158439 1.084813 2.147446 40 H 3.397111 3.873840 3.396895 2.142273 1.084530 41 H 8.366372 9.176340 8.800640 7.504727 6.500249 42 H 11.970847 12.987687 12.832363 11.615300 10.473823 43 H 11.046761 12.217161 12.333009 11.281840 10.007578 44 H 6.797307 7.973659 8.298898 7.516115 6.256750 45 H 5.388674 6.444090 6.654818 5.861503 4.680213 46 H 6.400822 7.383363 7.271857 6.124745 4.903445 47 H 6.748142 7.898705 8.068205 7.118925 5.819595 48 H 7.805735 8.902949 8.906333 7.795651 6.520583 26 27 28 29 30 26 C 0.000000 27 C 1.395724 0.000000 28 C 2.408122 1.386624 0.000000 29 C 2.828826 2.432202 1.386519 0.000000 30 C 2.446516 2.789503 2.382347 1.390954 0.000000 31 C 1.395307 2.379480 2.719830 2.394088 1.385130 32 H 5.121066 5.024524 5.584509 6.191747 6.262664 33 H 3.359223 4.204936 4.610533 4.344461 3.515750 34 H 3.189282 3.604480 4.990420 5.874332 5.631385 35 H 2.729804 3.989282 4.937797 5.002039 4.067448 36 H 7.253896 8.301783 9.579220 9.976530 9.130630 37 H 8.382373 9.225703 10.588419 11.204269 10.529344 38 H 10.109139 10.735368 12.121963 12.918740 12.412698 39 H 8.166831 8.255543 9.559925 10.672104 10.611324 40 H 5.884950 6.157114 7.512561 8.506968 8.318683 41 H 2.149299 1.082570 2.147705 3.406653 3.871943 42 H 3.912338 3.407938 2.148862 1.083724 2.164077 43 H 3.413285 3.872885 3.380105 2.164178 1.083942 44 H 2.886535 4.170851 5.144193 5.208218 4.245391 45 H 3.452720 4.431925 5.666114 6.126692 5.460575 46 H 3.368694 3.675515 4.785232 5.528705 5.332186 47 H 4.011369 4.689385 5.614644 5.977856 5.465040 48 H 2.672394 3.124001 3.891083 4.274374 3.953801 31 32 33 34 35 31 C 0.000000 32 H 5.752582 0.000000 33 H 2.934653 4.162065 0.000000 34 H 4.428758 5.344788 5.243084 0.000000 35 H 2.811102 7.018067 4.433346 3.501468 0.000000 36 H 7.769761 9.366635 8.063563 5.288860 5.189840 37 H 9.149088 9.532945 9.175967 5.762795 6.831130 38 H 11.055170 10.491374 10.969359 7.134295 8.952038 39 H 9.443021 8.364175 9.807835 5.015116 8.070321 40 H 7.105267 7.131682 7.744582 2.719712 5.607814 41 H 3.369095 4.899301 4.897939 3.167970 4.473289 42 H 3.388202 6.865260 5.110335 6.928181 6.006229 43 H 2.136778 6.978337 3.779056 6.552427 4.551403 44 H 2.964321 5.171792 2.555548 3.556062 2.461594 45 H 4.145148 4.708612 3.724189 2.420758 3.244755 46 H 4.341865 7.417538 6.394529 2.586929 3.061255 47 H 4.488765 8.572128 6.708718 3.864412 2.511116 48 H 3.171978 7.580128 5.760391 3.678984 2.477626 36 37 38 39 40 36 H 0.000000 37 H 2.233255 0.000000 38 H 4.673288 2.455240 0.000000 39 H 6.325834 4.959200 4.305921 0.000000 40 H 4.796967 4.300991 4.958501 2.472500 0.000000 41 H 8.235766 8.924519 10.233516 7.435811 5.489651 42 H 11.037812 12.286763 13.994493 11.661544 9.535787 43 H 9.619589 11.152226 13.137936 11.560814 9.230148 44 H 5.552231 6.816826 8.792591 8.048056 5.814692 45 H 4.823846 5.586216 7.305476 6.378539 4.296395 46 H 5.852162 6.832749 8.402526 6.359130 4.043680 47 H 5.458969 6.923704 8.817275 7.546853 5.186824 48 H 6.742377 8.086551 9.889575 8.062356 5.689412 41 42 43 44 45 41 H 0.000000 42 H 4.290950 0.000000 43 H 4.955416 2.522554 0.000000 44 H 4.634316 6.217287 4.705346 0.000000 45 H 4.475517 7.184275 6.132519 1.770781 0.000000 46 H 3.468009 6.489388 6.185821 4.678155 4.365360 47 H 4.825312 6.893446 6.075173 4.788492 4.919820 48 H 3.429713 5.173961 4.691410 4.426735 4.787984 46 47 48 46 H 0.000000 47 H 1.772996 0.000000 48 H 1.772112 1.770274 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): 0.2417888 0.0696274 0.0646397 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 3124.6534002275 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.007349 -0.002287 0.002498 Rot= 1.000000 0.000082 0.000080 -0.000181 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1276 227. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959343 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000011383 -0.000050078 -0.000036034 2 9 -0.000000144 -0.000005760 0.000023584 3 9 -0.000052100 0.000019133 0.000027296 4 8 -0.000042982 -0.000063610 0.000136088 5 7 0.000011016 -0.000116962 -0.000103613 6 7 0.000000215 0.000086841 -0.000008110 7 7 -0.000016246 -0.000015526 -0.000017469 8 7 0.000068456 0.000008463 -0.000038414 9 7 -0.000027218 -0.000017047 0.000015618 10 6 0.000071203 -0.000001723 0.000050826 11 6 -0.000013973 -0.000034172 -0.000018619 12 6 -0.000057609 0.000040265 0.000075291 13 6 -0.000161396 -0.000064046 -0.000005744 14 6 0.000154637 0.000089545 -0.000002322 15 6 -0.000017301 -0.000035176 -0.000024702 16 6 -0.000052942 0.000067412 0.000038451 17 6 0.000024410 0.000050646 0.000035704 18 6 -0.000009611 -0.000029090 -0.000045036 19 6 0.000067508 0.000030031 -0.000038052 20 6 0.000019997 -0.000005455 -0.000009402 21 6 0.000003886 0.000000020 0.000001494 22 6 -0.000001139 0.000001555 -0.000013433 23 6 -0.000025187 -0.000018368 0.000021658 24 6 -0.000003170 -0.000003833 0.000006650 25 6 -0.000013077 0.000015095 0.000005474 26 6 -0.000056962 0.000082977 -0.000043635 27 6 0.000035892 0.000018639 -0.000012314 28 6 0.000070931 -0.000025473 -0.000032390 29 6 -0.000025617 0.000026735 0.000014493 30 6 0.000014056 -0.000016796 -0.000025004 31 6 0.000035426 -0.000040777 0.000001070 32 1 0.000006859 0.000001333 -0.000001040 33 1 -0.000032836 -0.000031762 0.000028238 34 1 0.000008988 0.000008131 0.000000059 35 1 -0.000017447 0.000033517 -0.000018778 36 1 -0.000004593 -0.000001363 -0.000004549 37 1 0.000001799 0.000000139 -0.000001765 38 1 0.000006173 -0.000005668 -0.000000968 39 1 0.000001457 -0.000003466 0.000000092 40 1 0.000007652 -0.000001940 -0.000001314 41 1 -0.000018078 0.000002745 -0.000007233 42 1 -0.000003012 -0.000002083 -0.000003713 43 1 -0.000008879 -0.000001767 0.000003819 44 1 0.000021345 0.000033041 0.000019231 45 1 0.000031655 -0.000033382 -0.000008631 46 1 0.000008140 0.000004433 0.000000461 47 1 0.000002962 0.000002557 0.000008353 48 1 -0.000001759 0.000002071 0.000008334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161396 RMS 0.000039029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218374 RMS 0.000034548 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 13 14 15 16 18 19 20 17 21 22 23 24 DE= -3.76D-06 DEPred=-2.87D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.7622D-01 5.7172D-02 Trust test= 1.31D+00 RLast= 1.91D-02 DXMaxT set to 1.05D-01 ITU= 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00167 0.00219 0.00382 0.00686 0.00812 Eigenvalues --- 0.01005 0.01133 0.01235 0.01463 0.01601 Eigenvalues --- 0.01636 0.01816 0.01862 0.02037 0.02048 Eigenvalues --- 0.02119 0.02127 0.02134 0.02145 0.02167 Eigenvalues --- 0.02174 0.02178 0.02203 0.02208 0.02218 Eigenvalues --- 0.02230 0.02235 0.02242 0.02255 0.02259 Eigenvalues --- 0.02324 0.02415 0.02484 0.02547 0.02661 Eigenvalues --- 0.03719 0.04444 0.04818 0.04943 0.05415 Eigenvalues --- 0.05580 0.05628 0.05852 0.06408 0.06819 Eigenvalues --- 0.07101 0.07996 0.08757 0.09599 0.12547 Eigenvalues --- 0.15064 0.15724 0.15940 0.15987 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16006 Eigenvalues --- 0.16017 0.16020 0.16115 0.16242 0.16987 Eigenvalues --- 0.18069 0.19001 0.20085 0.22038 0.22391 Eigenvalues --- 0.22703 0.23290 0.23355 0.23520 0.23767 Eigenvalues --- 0.23906 0.24581 0.24672 0.24929 0.24952 Eigenvalues --- 0.25031 0.25055 0.25395 0.26083 0.27038 Eigenvalues --- 0.28784 0.29640 0.29993 0.30040 0.30507 Eigenvalues --- 0.32579 0.32899 0.33607 0.34416 0.34485 Eigenvalues --- 0.34530 0.34601 0.34794 0.35023 0.35233 Eigenvalues --- 0.35393 0.35425 0.35457 0.35493 0.35528 Eigenvalues --- 0.35751 0.35891 0.36014 0.36126 0.36706 Eigenvalues --- 0.37669 0.38428 0.41438 0.41897 0.42297 Eigenvalues --- 0.42944 0.43571 0.44444 0.45199 0.45857 Eigenvalues --- 0.46665 0.46779 0.46932 0.47165 0.47195 Eigenvalues --- 0.47570 0.47997 0.48948 0.50043 0.51251 Eigenvalues --- 0.52621 0.53197 0.53562 0.55628 0.58315 Eigenvalues --- 0.62746 0.64105 1.22087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-3.23325128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71363 -0.59097 -0.01432 -0.10835 Iteration 1 RMS(Cart)= 0.00534908 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29252 -0.00003 0.00017 -0.00024 -0.00006 3.29246 R2 3.23562 0.00002 -0.00002 0.00009 0.00007 3.23569 R3 2.57075 0.00001 -0.00004 -0.00000 -0.00004 2.57070 R4 2.54799 -0.00006 0.00003 -0.00009 -0.00006 2.54793 R5 2.66534 0.00003 0.00014 0.00010 0.00024 2.66558 R6 1.84124 -0.00000 -0.00002 0.00007 0.00005 1.84128 R7 2.56787 0.00002 0.00014 -0.00003 0.00012 2.56798 R8 2.54965 -0.00007 -0.00016 -0.00006 -0.00022 2.54943 R9 2.73290 -0.00004 0.00010 -0.00003 0.00006 2.73297 R10 2.50725 -0.00000 -0.00000 -0.00000 -0.00001 2.50724 R11 2.56858 0.00003 0.00002 0.00005 0.00007 2.56865 R12 2.50088 0.00002 0.00015 -0.00004 0.00011 2.50099 R13 2.47048 -0.00000 -0.00005 0.00005 0.00000 2.47048 R14 2.60597 -0.00003 0.00004 -0.00005 -0.00001 2.60595 R15 2.20973 -0.00000 0.00003 -0.00002 0.00001 2.20974 R16 2.04376 0.00001 0.00002 -0.00000 0.00002 2.04378 R17 2.04431 0.00001 -0.00000 -0.00001 -0.00002 2.04429 R18 2.93192 -0.00004 0.00021 -0.00013 0.00008 2.93200 R19 2.06318 -0.00000 -0.00008 0.00014 0.00006 2.06324 R20 2.06462 0.00001 -0.00010 0.00002 -0.00008 2.06453 R21 2.95610 -0.00022 -0.00036 -0.00062 -0.00098 2.95513 R22 2.87110 0.00007 0.00015 0.00008 0.00023 2.87133 R23 2.88719 0.00003 0.00018 0.00011 0.00029 2.88748 R24 2.83519 -0.00007 0.00015 -0.00006 0.00009 2.83528 R25 2.06815 0.00004 -0.00004 0.00008 0.00005 2.06819 R26 2.06465 0.00001 0.00002 0.00002 0.00004 2.06469 R27 2.06402 -0.00000 -0.00003 0.00000 -0.00003 2.06399 R28 2.06555 -0.00001 0.00001 -0.00002 -0.00001 2.06554 R29 2.59910 0.00002 -0.00005 0.00003 -0.00001 2.59908 R30 2.04178 -0.00000 0.00000 -0.00001 -0.00001 2.04177 R31 2.76573 0.00001 -0.00001 0.00002 0.00001 2.76574 R32 2.69025 0.00000 -0.00010 0.00006 -0.00004 2.69021 R33 2.65381 -0.00000 0.00006 -0.00001 0.00005 2.65386 R34 2.65265 -0.00001 0.00008 -0.00006 0.00002 2.65267 R35 2.61430 0.00000 -0.00002 0.00001 -0.00002 2.61428 R36 2.05110 -0.00000 -0.00003 0.00001 -0.00002 2.05108 R37 2.65436 -0.00000 0.00005 -0.00003 0.00002 2.65438 R38 2.04973 -0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65189 -0.00001 0.00005 -0.00004 0.00000 2.65189 R40 2.61690 0.00000 -0.00002 0.00001 -0.00001 2.61689 R41 2.05000 0.00000 0.00000 0.00000 0.00001 2.05001 R42 2.04946 0.00000 -0.00001 0.00001 -0.00000 2.04946 R43 2.63754 0.00003 -0.00000 0.00003 0.00003 2.63757 R44 2.63675 -0.00006 -0.00005 -0.00018 -0.00023 2.63651 R45 2.62034 0.00001 0.00005 0.00001 0.00005 2.62039 R46 2.04576 -0.00002 -0.00001 -0.00005 -0.00005 2.04571 R47 2.62014 0.00002 0.00001 0.00004 0.00005 2.62019 R48 2.62852 -0.00002 -0.00001 -0.00001 -0.00002 2.62850 R49 2.04794 0.00000 0.00001 -0.00000 0.00000 2.04795 R50 2.61752 0.00001 0.00001 -0.00001 0.00000 2.61752 R51 2.04835 0.00000 -0.00001 0.00001 0.00001 2.04836 A1 1.55996 -0.00003 -0.00001 -0.00000 -0.00002 1.55995 A2 1.85439 0.00001 -0.00047 0.00016 -0.00031 1.85408 A3 1.91533 -0.00000 -0.00011 0.00004 -0.00007 1.91526 A4 2.12268 0.00015 -0.00036 0.00054 0.00017 2.12286 A5 2.23883 -0.00015 0.00032 -0.00033 -0.00001 2.23882 A6 1.77506 0.00003 0.00022 -0.00004 0.00017 1.77523 A7 1.77907 0.00001 0.00014 -0.00005 0.00010 1.77917 A8 1.95382 -0.00003 -0.00002 0.00003 0.00001 1.95382 A9 2.02289 -0.00005 -0.00025 0.00003 -0.00022 2.02267 A10 2.11357 0.00003 0.00013 -0.00004 0.00009 2.11366 A11 2.14668 0.00002 0.00012 0.00002 0.00014 2.14682 A12 1.93234 0.00001 -0.00000 0.00003 0.00003 1.93237 A13 2.13623 -0.00006 -0.00004 -0.00016 -0.00021 2.13602 A14 2.21446 0.00005 0.00004 0.00013 0.00016 2.21462 A15 1.97004 -0.00015 -0.00063 -0.00014 -0.00078 1.96926 A16 1.87565 0.00000 0.00021 -0.00011 0.00010 1.87574 A17 1.88741 0.00007 0.00008 -0.00020 -0.00013 1.88729 A18 1.93321 0.00006 0.00037 0.00030 0.00067 1.93388 A19 1.90479 0.00003 0.00007 -0.00021 -0.00015 1.90464 A20 1.89060 -0.00001 -0.00008 0.00039 0.00031 1.89091 A21 1.91668 -0.00004 -0.00010 -0.00044 -0.00053 1.91614 A22 1.92641 -0.00006 -0.00016 0.00005 -0.00011 1.92630 A23 1.86492 0.00008 0.00012 0.00051 0.00063 1.86555 A24 1.90122 0.00007 0.00036 0.00014 0.00050 1.90172 A25 1.92843 -0.00005 -0.00033 -0.00019 -0.00052 1.92791 A26 1.92618 -0.00000 0.00009 -0.00008 0.00001 1.92619 A27 1.94064 0.00003 0.00001 0.00000 0.00001 1.94065 A28 1.92467 -0.00009 0.00015 -0.00009 0.00006 1.92472 A29 1.87926 0.00003 0.00017 0.00013 0.00030 1.87956 A30 1.92400 0.00001 0.00003 -0.00039 -0.00035 1.92364 A31 1.90480 -0.00002 -0.00017 0.00003 -0.00014 1.90467 A32 1.88910 0.00004 -0.00020 0.00034 0.00014 1.88924 A33 1.92588 -0.00001 -0.00005 -0.00012 -0.00017 1.92571 A34 1.93203 -0.00000 0.00002 0.00000 0.00002 1.93205 A35 1.93157 -0.00000 0.00002 0.00003 0.00005 1.93162 A36 1.89348 0.00001 0.00003 0.00002 0.00005 1.89353 A37 1.89107 0.00000 0.00001 -0.00001 -0.00000 1.89107 A38 1.88862 0.00001 -0.00001 0.00007 0.00006 1.88867 A39 1.98743 0.00005 -0.00002 0.00004 0.00002 1.98746 A40 2.14162 0.00011 -0.00030 0.00044 0.00014 2.14175 A41 2.15413 -0.00016 0.00032 -0.00048 -0.00017 2.15396 A42 1.93215 0.00001 -0.00000 0.00000 0.00000 1.93215 A43 2.10167 -0.00001 0.00010 -0.00009 0.00001 2.10169 A44 2.24925 0.00000 -0.00010 0.00007 -0.00003 2.24923 A45 1.99138 0.00000 0.00005 -0.00006 -0.00001 1.99136 A46 2.08858 -0.00001 0.00006 -0.00005 0.00001 2.08859 A47 2.20321 0.00001 -0.00011 0.00011 -0.00000 2.20321 A48 2.11568 -0.00000 -0.00016 0.00006 -0.00010 2.11557 A49 2.09678 0.00001 0.00012 -0.00001 0.00011 2.09689 A50 2.07072 -0.00001 0.00004 -0.00005 -0.00001 2.07072 A51 2.11118 0.00000 -0.00001 0.00002 0.00001 2.11119 A52 2.09714 -0.00000 -0.00002 0.00001 -0.00001 2.09713 A53 2.07481 0.00000 0.00003 -0.00003 0.00000 2.07481 A54 2.09219 0.00000 -0.00007 0.00005 -0.00002 2.09217 A55 2.09999 0.00000 -0.00002 0.00003 0.00001 2.10000 A56 2.09099 -0.00001 0.00009 -0.00008 0.00001 2.09100 A57 2.09634 0.00002 -0.00006 0.00003 -0.00003 2.09631 A58 2.09762 -0.00001 -0.00005 0.00006 0.00001 2.09763 A59 2.08922 -0.00001 0.00011 -0.00009 0.00002 2.08924 A60 2.09234 0.00001 -0.00007 0.00007 -0.00001 2.09234 A61 2.09076 -0.00001 0.00009 -0.00006 0.00003 2.09079 A62 2.10008 -0.00000 -0.00001 -0.00001 -0.00003 2.10006 A63 2.11070 0.00000 -0.00001 0.00001 -0.00000 2.11070 A64 2.08054 0.00001 0.00011 0.00005 0.00016 2.08070 A65 2.09193 -0.00001 -0.00010 -0.00006 -0.00016 2.09177 A66 2.10603 0.00004 0.00007 0.00028 0.00035 2.10638 A67 2.13527 -0.00004 -0.00005 -0.00035 -0.00040 2.13487 A68 2.04167 -0.00001 -0.00005 0.00008 0.00003 2.04171 A69 2.09229 0.00000 0.00004 -0.00007 -0.00003 2.09226 A70 2.09001 -0.00000 -0.00000 -0.00000 -0.00000 2.09001 A71 2.10088 0.00000 -0.00004 0.00007 0.00003 2.10092 A72 2.06889 0.00001 -0.00003 0.00004 0.00001 2.06890 A73 2.07490 -0.00000 0.00005 -0.00003 0.00002 2.07491 A74 2.13940 -0.00001 -0.00002 -0.00001 -0.00002 2.13937 A75 2.06171 -0.00000 -0.00003 0.00001 -0.00002 2.06169 A76 2.10137 -0.00000 0.00004 -0.00000 0.00003 2.10140 A77 2.12010 0.00000 -0.00001 -0.00000 -0.00001 2.12009 A78 2.07997 0.00000 0.00002 -0.00002 -0.00000 2.07997 A79 2.11996 0.00000 -0.00002 0.00005 0.00004 2.12000 A80 2.08324 -0.00001 -0.00000 -0.00003 -0.00003 2.08321 A81 2.07702 -0.00004 -0.00008 -0.00023 -0.00032 2.07670 A82 2.05459 0.00002 0.00003 0.00022 0.00025 2.05484 A83 2.15131 0.00002 0.00003 0.00001 0.00005 2.15136 A84 3.14215 -0.00007 -0.00068 -0.00011 -0.00080 3.14136 A85 3.14110 0.00004 -0.00173 0.00206 0.00033 3.14143 D1 -0.00028 0.00002 0.00012 0.00076 0.00087 0.00060 D2 3.13880 0.00001 -0.00102 -0.00047 -0.00149 3.13732 D3 0.00528 -0.00002 -0.00003 -0.00081 -0.00084 0.00444 D4 -3.12151 -0.00000 -0.00018 0.00010 -0.00007 -3.12159 D5 1.23673 0.00002 -0.00245 0.00127 -0.00119 1.23554 D6 -0.85966 -0.00001 -0.00274 0.00134 -0.00140 -0.86106 D7 -2.95443 -0.00002 -0.00284 0.00110 -0.00174 -2.95617 D8 0.01040 0.00000 0.00050 -0.00019 0.00031 0.01070 D9 3.04059 0.00000 -0.00088 0.00201 0.00113 3.04172 D10 -0.01281 0.00000 -0.00046 0.00038 -0.00008 -0.01289 D11 -3.13668 0.00001 0.00030 0.00070 0.00100 -3.13568 D12 -3.03352 -0.00002 0.00109 -0.00208 -0.00099 -3.03451 D13 0.12579 -0.00001 0.00185 -0.00177 0.00009 0.12588 D14 -1.33684 -0.00003 -0.00092 -0.00227 -0.00320 -1.34003 D15 2.80968 -0.00002 -0.00113 -0.00248 -0.00361 2.80607 D16 0.77222 -0.00005 -0.00119 -0.00277 -0.00396 0.76826 D17 1.67107 -0.00002 -0.00262 0.00041 -0.00221 1.66886 D18 -0.46560 -0.00000 -0.00283 0.00020 -0.00262 -0.46823 D19 -2.50306 -0.00003 -0.00288 -0.00009 -0.00297 -2.50603 D20 -0.00513 -0.00001 -0.00041 -0.00005 -0.00045 -0.00558 D21 3.12635 0.00000 -0.00011 0.00012 0.00001 3.12636 D22 -0.00214 0.00001 0.00015 0.00026 0.00041 -0.00173 D23 -3.13341 0.00000 -0.00015 0.00009 -0.00006 -3.13347 D24 0.00883 -0.00001 0.00019 -0.00037 -0.00018 0.00866 D25 3.13172 -0.00002 -0.00061 -0.00071 -0.00132 3.13040 D26 -0.00484 -0.00001 -0.00017 -0.00048 -0.00064 -0.00548 D27 3.13929 0.00000 0.00098 0.00076 0.00174 3.14102 D28 0.00912 -0.00001 0.00014 -0.00017 -0.00003 0.00910 D29 -3.13975 -0.00000 0.00057 -0.00032 0.00025 -3.13950 D30 1.22683 0.00007 0.00178 -0.00055 0.00122 1.22805 D31 -2.94473 0.00002 0.00175 -0.00067 0.00108 -2.94365 D32 -0.82606 0.00003 0.00189 -0.00080 0.00109 -0.82497 D33 -2.95226 0.00002 0.00187 -0.00058 0.00129 -2.95097 D34 -0.84064 -0.00004 0.00184 -0.00070 0.00115 -0.83949 D35 1.27803 -0.00003 0.00198 -0.00082 0.00116 1.27919 D36 -0.87229 0.00006 0.00204 -0.00005 0.00199 -0.87031 D37 1.23933 0.00001 0.00201 -0.00017 0.00184 1.24118 D38 -2.92518 0.00002 0.00215 -0.00030 0.00185 -2.92333 D39 -0.99509 -0.00004 0.00070 -0.00163 -0.00092 -0.99601 D40 1.14461 -0.00006 0.00085 -0.00218 -0.00133 1.14329 D41 -3.08091 -0.00004 0.00080 -0.00174 -0.00095 -3.08185 D42 -3.10075 0.00001 0.00069 -0.00121 -0.00052 -3.10127 D43 -0.96105 -0.00002 0.00084 -0.00176 -0.00092 -0.96197 D44 1.09662 -0.00000 0.00078 -0.00133 -0.00055 1.09608 D45 1.06240 0.00003 0.00081 -0.00101 -0.00020 1.06219 D46 -3.08109 0.00000 0.00096 -0.00157 -0.00061 -3.08169 D47 -1.02342 0.00002 0.00090 -0.00113 -0.00023 -1.02365 D48 0.02545 -0.00002 -0.00075 -0.00213 -0.00287 0.02258 D49 -3.09325 -0.00001 0.00043 -0.00246 -0.00203 -3.09528 D50 2.10990 -0.00005 -0.00098 -0.00245 -0.00343 2.10647 D51 -1.00881 -0.00005 0.00020 -0.00279 -0.00259 -1.01139 D52 -2.06947 0.00001 -0.00068 -0.00245 -0.00313 -2.07260 D53 1.09501 0.00001 0.00050 -0.00279 -0.00229 1.09272 D54 1.02372 -0.00004 -0.00012 -0.00115 -0.00127 1.02244 D55 3.12001 -0.00004 -0.00011 -0.00120 -0.00131 3.11870 D56 -1.06926 -0.00004 -0.00011 -0.00108 -0.00119 -1.07045 D57 -1.11637 0.00004 -0.00034 -0.00077 -0.00111 -1.11748 D58 0.97992 0.00004 -0.00033 -0.00082 -0.00114 0.97878 D59 3.07383 0.00004 -0.00032 -0.00070 -0.00102 3.07281 D60 3.09424 -0.00001 -0.00001 -0.00097 -0.00098 3.09326 D61 -1.09265 -0.00001 -0.00001 -0.00101 -0.00102 -1.09367 D62 1.00126 -0.00000 -0.00000 -0.00090 -0.00090 1.00037 D63 2.27153 0.00003 0.00697 0.00140 0.00838 2.27991 D64 -0.87281 0.00002 0.00573 0.00006 0.00579 -0.86702 D65 -1.86222 0.00002 0.00711 0.00108 0.00819 -1.85403 D66 1.27662 0.00001 0.00586 -0.00026 0.00560 1.28223 D67 0.21993 0.00003 0.00681 0.00109 0.00790 0.22783 D68 -2.92442 0.00001 0.00556 -0.00025 0.00531 -2.91910 D69 -0.00921 0.00002 -0.00005 0.00074 0.00068 -0.00853 D70 3.14022 0.00002 -0.00051 0.00090 0.00038 3.14061 D71 3.11599 -0.00000 0.00011 -0.00028 -0.00017 3.11582 D72 -0.01776 -0.00001 -0.00035 -0.00012 -0.00047 -0.01823 D73 3.00470 0.00000 -0.00106 0.00056 -0.00051 3.00419 D74 -0.13676 0.00000 -0.00080 0.00030 -0.00050 -0.13725 D75 -0.14513 0.00001 -0.00058 0.00039 -0.00019 -0.14532 D76 2.99660 0.00001 -0.00032 0.00013 -0.00018 2.99642 D77 3.13765 -0.00000 0.00039 -0.00036 0.00003 3.13769 D78 -0.01535 -0.00000 0.00035 -0.00029 0.00006 -0.01529 D79 -0.00408 -0.00000 0.00013 -0.00011 0.00002 -0.00405 D80 3.12611 0.00000 0.00009 -0.00004 0.00005 3.12616 D81 -3.13905 0.00000 -0.00043 0.00038 -0.00006 -3.13910 D82 -0.00346 0.00000 -0.00031 0.00024 -0.00007 -0.00353 D83 0.00268 0.00000 -0.00017 0.00013 -0.00005 0.00263 D84 3.13827 0.00000 -0.00006 -0.00001 -0.00007 3.13820 D85 0.00276 0.00000 -0.00000 0.00004 0.00004 0.00279 D86 3.13896 0.00000 -0.00007 0.00009 0.00002 3.13899 D87 -3.12757 -0.00000 0.00005 -0.00003 0.00001 -3.12756 D88 0.00863 -0.00000 -0.00003 0.00002 -0.00000 0.00863 D89 3.13979 -0.00000 -0.00016 -0.00003 -0.00019 3.13960 D90 0.00001 -0.00000 -0.00009 0.00002 -0.00008 -0.00007 D91 0.00355 -0.00000 -0.00009 -0.00009 -0.00017 0.00338 D92 -3.13623 -0.00000 -0.00002 -0.00004 -0.00006 -3.13629 D93 -3.14116 0.00000 0.00012 0.00005 0.00017 -3.14099 D94 0.00238 0.00000 0.00009 0.00008 0.00016 0.00254 D95 -0.00138 0.00000 0.00005 0.00000 0.00005 -0.00132 D96 -3.14102 0.00000 0.00002 0.00003 0.00005 -3.14097 D97 0.00001 -0.00000 0.00008 -0.00007 0.00001 0.00001 D98 -3.13554 -0.00000 -0.00004 0.00006 0.00003 -3.13552 D99 3.13964 -0.00000 0.00011 -0.00010 0.00001 3.13965 D100 0.00409 0.00000 -0.00000 0.00004 0.00003 0.00412 D101 -3.12556 0.00000 0.00074 -0.00004 0.00069 -3.12487 D102 0.01370 0.00001 0.00064 0.00006 0.00070 0.01440 D103 -0.00567 0.00000 -0.00038 0.00027 -0.00011 -0.00578 D104 3.13359 0.00000 -0.00047 0.00037 -0.00010 3.13349 D105 0.00845 -0.00000 0.00004 0.00034 0.00037 0.00883 D106 3.12476 0.00000 -0.00074 0.00029 -0.00044 3.12431 D107 -3.11105 0.00000 0.00117 0.00001 0.00118 -3.10986 D108 0.00526 0.00000 0.00040 -0.00003 0.00036 0.00562 D109 -3.14115 0.00000 -0.00004 0.00006 0.00002 -3.14113 D110 0.00138 -0.00000 0.00012 -0.00021 -0.00009 0.00129 D111 0.00279 -0.00000 0.00006 -0.00004 0.00002 0.00280 D112 -3.13786 -0.00000 0.00022 -0.00031 -0.00009 -3.13796 D113 -3.13699 -0.00000 0.00031 -0.00037 -0.00006 -3.13705 D114 0.00011 0.00000 0.00008 -0.00005 0.00002 0.00014 D115 0.00366 -0.00000 0.00015 -0.00010 0.00005 0.00371 D116 3.14076 0.00000 -0.00009 0.00022 0.00014 3.14090 D117 -0.00413 0.00001 -0.00014 0.00033 0.00019 -0.00394 D118 3.13268 0.00000 -0.00039 0.00022 -0.00017 3.13251 D119 -3.14118 0.00000 0.00010 0.00000 0.00010 -3.14108 D120 -0.00437 -0.00000 -0.00015 -0.00010 -0.00026 -0.00463 D121 3.11628 -0.00000 -0.00091 -0.00032 -0.00123 3.11506 D122 -0.00033 -0.00001 -0.00014 -0.00027 -0.00041 -0.00073 D123 -0.02063 -0.00000 -0.00066 -0.00021 -0.00087 -0.02150 D124 -3.13724 -0.00001 0.00011 -0.00016 -0.00006 -3.13729 Item Value Threshold Converged? Maximum Force 0.000218 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.025740 0.000006 NO RMS Displacement 0.005348 0.000004 NO Predicted change in Energy=-1.611090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891689 8.116641 6.733009 2 9 0 -1.791197 10.946922 2.996231 3 9 0 2.398654 9.333704 -0.054216 4 8 0 1.185384 8.321809 4.473675 5 7 0 1.085326 11.291437 4.952910 6 7 0 2.378094 11.059804 5.301846 7 7 0 2.197919 12.987533 4.104228 8 7 0 -0.465269 7.305094 6.527603 9 7 0 3.545946 3.965485 12.095675 10 6 0 2.992660 12.108578 4.770141 11 6 0 1.004019 12.432092 4.237112 12 6 0 0.042730 10.325586 5.220651 13 6 0 0.057718 9.132916 4.228373 14 6 0 -1.257179 8.305792 4.408193 15 6 0 -1.269933 7.082710 3.492412 16 6 0 -1.414320 7.883603 5.839330 17 6 0 -2.158909 7.387887 8.098206 18 6 0 -0.863953 7.019899 7.816552 19 6 0 2.793502 4.486210 11.367641 20 6 0 0.070951 6.371726 8.737341 21 6 0 -0.239195 6.213861 10.097899 22 6 0 0.646464 5.596257 10.962780 23 6 0 1.877314 5.120365 10.481596 24 6 0 2.200233 5.275027 9.124720 25 6 0 1.304632 5.893495 8.268526 26 6 0 0.176354 9.633050 2.798514 27 6 0 1.249270 9.244616 1.994733 28 6 0 1.351545 9.726929 0.698694 29 6 0 0.421098 10.596261 0.150028 30 6 0 -0.649843 10.996014 0.942498 31 6 0 -0.749730 10.512337 2.236588 32 1 0 4.060180 12.244484 4.877954 33 1 0 0.064832 12.813115 3.858927 34 1 0 1.017689 7.871376 5.321246 35 1 0 -2.097756 8.956880 4.148740 36 1 0 -2.716483 7.258672 9.014615 37 1 0 -1.180049 6.587286 10.489567 38 1 0 0.397291 5.481999 12.012240 39 1 0 3.150192 4.907512 8.751440 40 1 0 1.552327 6.007687 7.218855 41 1 0 1.998469 8.569541 2.388273 42 1 0 0.536019 10.951976 -0.867186 43 1 0 -1.403986 11.680403 0.571258 44 1 0 -0.912013 10.853520 5.178009 45 1 0 0.181711 9.947989 6.236363 46 1 0 -0.409650 6.442571 3.701879 47 1 0 -2.180759 6.498573 3.641138 48 1 0 -1.225967 7.385785 2.443152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815088 0.000000 3 F 8.691110 5.427942 0.000000 4 O 4.665748 4.234866 4.795597 0.000000 5 N 5.391171 3.495951 5.534335 3.009713 0.000000 6 N 6.203309 4.765668 5.627366 3.099200 1.358919 7 N 7.519320 4.615712 5.539261 4.788601 2.198832 8 N 2.566771 5.243242 7.459065 2.824356 4.557953 9 N 9.350585 12.650116 13.332439 9.090913 10.523465 10 C 7.376582 5.232733 5.597070 4.206395 2.083037 11 C 6.326860 3.399816 5.473619 4.121078 1.349100 12 C 3.972087 2.949134 5.861606 2.424614 1.446223 13 C 4.000627 2.868324 4.884758 1.410566 2.498029 14 C 2.848187 3.042101 5.859591 2.443492 3.833813 15 C 3.768365 3.930655 5.577103 2.920072 5.039215 16 C 1.742294 4.196328 7.167667 2.969090 4.318252 17 C 1.712254 6.231540 9.540417 5.019335 5.971235 18 C 2.547278 6.286238 8.828776 4.131534 5.499652 19 C 8.184206 11.525657 12.414222 8.051374 9.506721 20 C 3.979864 7.573663 9.564675 4.819091 6.289232 21 C 4.688154 8.674345 10.943359 6.172906 7.348949 22 C 6.063153 9.901400 11.764901 7.058864 8.291334 23 C 6.765572 10.170420 11.359022 6.842743 8.323206 24 C 6.302597 9.255284 10.038182 5.651993 7.405688 25 C 4.990922 7.932111 9.071933 4.506864 6.338706 26 C 5.214655 2.374154 3.628539 2.354498 2.866689 27 C 6.393053 3.625642 2.351003 2.645904 3.600995 28 C 7.550563 4.079692 1.348309 4.031433 4.540585 29 C 7.775520 3.621890 2.355099 4.944814 4.898178 30 C 6.844463 2.350090 3.612484 4.794647 4.379668 31 C 5.526766 1.360358 4.068081 3.680711 3.369397 32 H 8.295106 6.281971 5.963187 4.880089 3.124687 33 H 6.249658 2.769795 5.732862 4.669623 2.133942 34 H 4.163708 4.770169 5.739430 0.974366 3.440504 35 H 2.831038 2.320026 6.166404 3.359748 4.028506 36 H 2.443877 7.119008 10.616689 6.080704 6.871273 37 H 4.402314 8.690800 11.468273 6.692892 7.610225 38 H 6.754925 10.767696 12.823433 8.094169 9.168266 39 H 7.132805 9.696094 9.884107 5.815254 7.710188 40 H 4.942976 7.307923 8.042153 3.609130 5.768069 41 H 6.557095 4.514767 2.590337 2.251972 3.849664 42 H 8.806319 4.510205 2.597909 5.988676 5.855808 43 H 7.271920 2.562893 4.512015 5.763145 5.054388 44 H 3.718554 2.354112 6.375464 3.362249 2.057136 45 H 3.611964 3.922842 6.698027 2.599787 2.066065 46 H 4.260373 4.764010 5.509399 2.582894 5.226045 47 H 3.561352 4.511704 6.531818 3.917681 5.946395 48 H 4.659576 3.647887 4.813430 3.288430 5.186047 6 7 8 9 10 6 N 0.000000 7 N 2.276596 0.000000 8 N 4.866728 6.727215 0.000000 9 N 9.891883 12.127562 7.631924 0.000000 10 C 1.326774 1.359270 6.174092 10.967203 0.000000 11 C 2.214705 1.323469 5.804418 11.828011 2.084100 12 C 2.449407 3.602388 3.330099 9.999468 3.476220 13 C 3.201466 4.410662 2.983439 10.038153 4.214494 14 C 4.647409 5.826559 2.473948 10.050157 5.714308 15 C 5.692050 6.875118 3.147907 10.340499 6.712797 16 C 4.975896 6.489140 1.307321 8.893691 6.197987 17 C 6.472016 8.141857 2.311291 7.761312 7.739483 18 C 5.758076 7.666098 1.379012 6.862036 7.074513 19 C 8.954248 11.197516 6.480097 1.169342 10.083014 20 C 6.253288 8.352163 2.457977 5.398517 7.562178 21 C 7.303114 9.367296 3.740176 4.834624 8.577737 22 C 8.055747 10.201848 4.881278 3.514237 9.287828 23 C 7.896678 10.132420 5.088693 2.592939 9.093945 24 C 6.936111 9.202613 4.239232 3.514601 8.141727 25 C 6.053450 8.274340 2.855867 4.836092 7.329079 26 C 3.626288 4.128459 4.442653 11.397923 4.236406 27 C 3.937785 4.399924 5.219991 11.626392 4.352537 28 C 4.900956 4.790151 6.568278 12.957655 4.994216 29 C 5.530456 4.950856 7.231244 14.015361 5.499589 30 C 5.308144 4.698131 6.697041 13.835691 5.399674 31 C 4.413481 4.278237 5.364712 12.590302 4.792949 32 H 2.100610 2.149137 6.899174 10.995534 1.081523 33 H 3.241496 2.154217 6.143382 12.579457 3.146245 34 H 3.466576 5.389725 1.993774 8.218331 4.707240 35 H 5.077911 5.890753 3.324515 10.950762 6.019275 36 H 7.361248 9.004615 3.354899 7.717255 8.609963 37 H 7.718565 9.651237 4.089415 5.638125 8.978195 38 H 8.947897 11.050427 5.843708 3.495827 10.153594 39 H 7.095528 9.369639 4.874978 3.496848 8.229879 40 H 5.466324 7.670459 2.496355 5.650530 6.729906 41 H 3.851550 4.743726 4.980250 10.854754 4.380240 42 H 6.439086 5.623198 8.305734 15.030185 6.257178 43 H 6.088328 5.211927 7.450004 14.725283 6.094624 44 H 3.298893 3.921568 3.822605 10.731846 4.121650 45 H 2.633163 4.224916 2.736476 9.024410 3.836585 46 H 5.625856 7.056758 2.954955 9.604088 6.694815 47 H 6.659274 7.841803 3.453268 10.520973 7.714343 48 H 5.887257 6.772130 4.155467 11.297823 6.746589 11 12 13 14 15 11 C 0.000000 12 C 2.515710 0.000000 13 C 3.432218 1.551548 0.000000 14 C 4.708358 2.535630 1.563785 0.000000 15 C 5.860147 3.902068 2.551008 1.527988 0.000000 16 C 5.394832 2.910161 2.514530 1.500364 2.484009 17 C 7.096207 4.664505 4.788963 3.907923 4.700718 18 C 6.752299 4.299807 4.264897 3.664022 4.343610 19 C 10.825143 8.913503 8.946817 8.912415 9.234313 20 C 7.605966 5.291589 5.287262 4.924030 5.460106 21 C 8.634860 6.385398 6.562041 6.146969 6.741645 22 C 9.596411 7.463451 7.629339 7.343572 7.854204 23 C 9.654926 7.624800 7.649464 7.540439 7.912310 24 C 8.748898 6.738302 6.591501 6.586719 6.858036 25 C 7.687387 5.524977 5.326488 5.223430 5.554627 26 C 3.254110 2.522738 1.519443 2.531342 3.012885 27 C 3.904921 3.609817 2.534052 3.603951 3.641876 28 C 4.467558 4.745469 3.805978 4.752415 4.654987 29 C 4.518222 5.091920 4.348140 5.118088 5.135773 30 C 3.956269 4.385399 3.843014 4.429130 4.711743 31 C 3.280730 3.093137 2.553817 3.137230 3.689180 32 H 3.128258 4.465369 5.111116 6.633873 7.548095 33 H 1.081792 2.835945 3.698704 4.729204 5.895208 34 H 4.687821 2.642690 1.925460 2.489459 3.033124 35 H 4.658961 2.757540 2.164116 1.094441 2.151412 36 H 7.964354 5.604764 5.840984 4.944204 5.711234 37 H 8.833182 6.575070 6.871306 6.319994 7.015248 38 H 10.446268 8.349355 8.604248 8.278442 8.827761 39 H 9.033522 7.174839 6.919217 7.059534 7.205995 40 H 7.103831 4.991588 4.576450 4.590689 4.796582 41 H 4.396184 3.864062 2.733107 3.840427 3.756626 42 H 5.335131 6.139825 5.431617 6.168262 6.102358 43 H 4.449944 5.054242 4.690496 5.111909 5.448843 44 H 2.654874 1.091818 2.191499 2.683780 4.145884 45 H 3.293017 1.092504 2.170655 2.847705 4.224496 46 H 6.177322 4.193939 2.780933 2.165359 1.092584 47 H 6.760521 4.699446 3.506479 2.169658 1.092218 48 H 5.801408 4.238693 2.808438 2.169970 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429541 0.000000 18 C 2.226723 1.375375 0.000000 19 C 7.733709 6.605702 5.692695 0.000000 20 C 3.590303 2.532460 1.463567 4.229175 0.000000 21 C 4.722750 3.010384 2.498913 3.714064 1.404361 22 C 5.977334 4.391565 3.769200 2.450691 2.425932 23 C 6.326213 5.207043 4.269102 1.423596 2.805579 24 C 5.537459 4.951770 3.760999 2.450488 2.426242 25 C 4.153820 3.776021 2.485121 3.715063 1.403731 26 C 3.851930 6.211356 5.752521 10.332926 6.776210 27 C 4.871139 7.232946 6.580931 10.624429 7.423254 28 C 6.121600 8.517463 7.930973 11.973754 8.804383 29 C 6.564711 8.951181 8.556712 12.992146 9.576599 30 C 5.852392 8.154754 7.944052 12.763925 9.091929 31 C 4.509065 6.790179 6.583780 11.499775 7.750998 32 H 7.064819 8.522536 7.757495 10.193690 8.080724 33 H 5.514524 7.235303 7.077202 11.539661 8.080251 34 H 2.486609 4.246886 3.239157 7.153443 3.849022 35 H 2.115917 4.250148 4.327472 9.799174 5.695751 36 H 3.488352 1.080459 2.219062 6.601758 2.938255 37 H 4.833221 2.705132 2.726184 4.579808 2.163738 38 H 6.866910 5.048388 4.643239 2.673748 3.409262 39 H 6.178371 5.896230 4.631366 2.673804 3.409669 40 H 3.771358 4.056043 2.687047 4.589971 2.152394 41 H 4.901778 7.161245 6.329381 9.896197 6.989735 42 H 7.628636 10.017166 9.634752 14.021174 10.650912 43 H 6.493718 8.697732 8.631698 13.635878 9.851010 44 H 3.083838 4.700309 4.654123 9.622110 5.807025 45 H 2.639439 3.936888 3.487710 7.936151 4.365412 46 H 2.766701 4.825062 4.179741 8.535305 5.058842 47 H 2.708835 4.544977 4.409064 9.407004 5.572933 48 H 3.437633 5.731493 5.397995 10.208337 6.505930 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.412999 1.404636 0.000000 24 C 2.789139 2.428138 1.403322 0.000000 25 C 2.415087 2.789362 2.413167 1.384800 0.000000 26 C 8.071218 9.119866 9.071238 7.944139 6.721482 27 C 8.778514 9.700504 9.456783 8.215758 7.112915 28 C 10.159584 11.086526 10.825989 9.567529 8.485268 29 C 10.890434 11.914967 11.783349 10.584231 9.423728 30 C 10.337263 11.456171 11.484955 10.382745 9.139276 31 C 8.974283 10.112548 10.195827 9.142104 7.870094 32 H 9.060953 9.637297 9.323025 8.370648 7.708702 33 H 9.086658 10.143277 10.311317 9.439878 8.298362 34 H 5.209945 6.094332 5.910688 4.754561 3.561012 35 H 6.809618 8.078099 8.403874 7.535856 6.158994 36 H 2.898636 4.227101 5.275165 5.302930 4.311580 37 H 1.085383 2.131248 3.391075 3.874421 3.404117 38 H 2.146028 1.084669 2.159657 3.410456 3.874015 39 H 3.873944 3.410726 2.158464 1.084817 2.147431 40 H 3.397198 3.873867 3.396828 2.142171 1.084529 41 H 8.366284 9.175539 8.798488 7.501617 6.497693 42 H 11.970120 12.986301 12.829716 11.611870 10.470923 43 H 11.045212 12.214946 12.329470 11.277453 10.003641 44 H 6.795913 7.970649 8.293217 7.508807 6.250333 45 H 5.388166 6.441474 6.648536 5.852659 4.672212 46 H 6.402378 7.385954 7.276194 6.130404 4.908616 47 H 6.748370 7.900241 8.072130 7.124593 5.824671 48 H 7.806553 8.904632 8.909493 7.799839 6.524250 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.408138 1.386651 0.000000 29 C 2.828808 2.432231 1.386544 0.000000 30 C 2.446440 2.789484 2.382345 1.390944 0.000000 31 C 1.395184 2.379414 2.719805 2.394080 1.385132 32 H 5.121305 5.021293 5.580411 6.189736 6.263450 33 H 3.354061 4.196701 4.600787 4.335586 3.509726 34 H 3.189909 3.606260 4.992246 5.875578 5.631826 35 H 2.729815 3.990629 4.938974 5.002189 4.066265 36 H 7.255762 8.303608 9.581006 9.978217 9.132240 37 H 8.382649 9.226332 10.589028 11.204536 10.529223 38 H 10.108055 10.734691 12.121318 12.917752 12.411287 39 H 8.161603 8.250883 9.555555 10.667432 10.606116 40 H 5.880134 6.153130 7.509032 8.503117 8.314182 41 H 2.149291 1.082543 2.147727 3.406674 3.871897 42 H 3.912324 3.407988 2.148907 1.083726 2.164061 43 H 3.413179 3.872867 3.380125 2.164193 1.083946 44 H 2.887228 4.170487 5.143653 5.208068 4.246010 45 H 3.452249 4.430106 5.664199 6.125442 5.460298 46 H 3.367288 3.676659 4.786224 5.528013 5.329702 47 H 4.011352 4.692175 5.617601 5.979010 5.463822 48 H 2.672636 3.127799 3.894567 4.275324 3.951915 31 32 33 34 35 31 C 0.000000 32 H 5.754336 0.000000 33 H 2.930712 4.162278 0.000000 34 H 4.428720 5.345777 5.240906 0.000000 35 H 2.809438 7.018566 4.430726 3.501298 0.000000 36 H 7.771492 9.375150 8.072711 5.287761 5.190710 37 H 9.148927 9.536985 9.180199 5.761118 6.831051 38 H 11.053656 10.490281 10.969608 7.131859 8.951798 39 H 9.437518 8.346444 9.795647 5.009820 8.069894 40 H 7.100304 7.118060 7.734055 2.712949 5.607713 41 H 3.368985 4.894320 4.889754 3.170441 4.475303 42 H 3.388192 6.862719 5.101176 6.929559 6.006387 43 H 2.136762 6.980180 3.774815 6.552524 4.549425 44 H 2.965586 5.171800 2.556212 3.554919 2.462240 45 H 4.145391 4.707619 3.724890 2.418392 3.245988 46 H 4.338863 7.417866 6.390120 2.588654 3.061231 47 H 4.486748 8.572895 6.705488 3.864896 2.511538 48 H 3.169353 7.581461 5.755562 3.681469 2.477375 36 37 38 39 40 36 H 0.000000 37 H 2.233131 0.000000 38 H 4.673105 2.455237 0.000000 39 H 6.325749 4.959205 4.305963 0.000000 40 H 4.797130 4.301090 4.958528 2.472322 0.000000 41 H 8.237570 8.925429 10.233153 7.431475 5.486042 42 H 11.039440 12.287035 13.993552 11.657075 9.532204 43 H 9.621051 11.151808 13.136242 11.555430 9.225509 44 H 5.558649 6.818008 8.790575 8.039025 5.806903 45 H 4.832250 5.589138 7.304265 6.367409 4.286007 46 H 5.849159 6.832801 8.404519 6.366078 4.050629 47 H 5.453348 6.921725 8.817886 7.554185 5.193935 48 H 6.739578 8.086068 9.890743 8.067658 5.694331 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955371 2.522567 0.000000 44 H 4.633583 6.216983 4.706158 0.000000 45 H 4.473089 7.182891 6.132626 1.770969 0.000000 46 H 3.471110 6.488866 6.182586 4.678440 4.365922 47 H 4.829548 6.894829 6.072800 4.789285 4.920868 48 H 3.435298 5.175002 4.688221 4.427549 4.789039 46 47 48 46 H 0.000000 47 H 1.773035 0.000000 48 H 1.772123 1.770295 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): 0.2417256 0.0697029 0.0646325 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 3124.9221699161 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.007178 -0.002154 0.001596 Rot= 1.000000 0.000055 0.000084 -0.000167 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2342 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1498. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959471 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000021118 0.000017345 -0.000005457 2 9 -0.000044377 0.000041399 -0.000021190 3 9 -0.000037757 0.000019051 0.000019071 4 8 0.000001421 0.000056461 -0.000111089 5 7 0.000110316 -0.000095703 0.000016476 6 7 -0.000025421 0.000031005 0.000069237 7 7 -0.000038149 0.000024914 -0.000003470 8 7 0.000002191 -0.000001881 0.000045158 9 7 -0.000008674 -0.000004308 -0.000013368 10 6 -0.000050553 -0.000044545 -0.000054678 11 6 0.000040265 0.000074034 0.000019978 12 6 0.000007821 0.000045079 0.000016734 13 6 -0.000064301 -0.000037348 -0.000003713 14 6 0.000028667 0.000006946 0.000020247 15 6 0.000001341 -0.000017509 0.000008255 16 6 -0.000054343 -0.000014328 -0.000033852 17 6 0.000005668 -0.000018640 -0.000001066 18 6 0.000011156 -0.000003318 -0.000007845 19 6 0.000028837 0.000000550 0.000024549 20 6 0.000016393 0.000003118 0.000005407 21 6 0.000012125 -0.000008038 -0.000019837 22 6 0.000011158 -0.000001928 -0.000014330 23 6 -0.000002862 -0.000007267 -0.000007595 24 6 -0.000010470 -0.000003293 0.000014775 25 6 -0.000022730 0.000017455 0.000005186 26 6 0.000040876 -0.000027593 0.000008004 27 6 -0.000005878 0.000007203 0.000011316 28 6 0.000047414 -0.000028864 -0.000010398 29 6 -0.000025088 0.000002068 0.000017453 30 6 -0.000009415 0.000011941 -0.000009155 31 6 0.000034341 0.000007489 -0.000006205 32 1 -0.000006879 0.000000372 -0.000006891 33 1 -0.000017605 -0.000024001 -0.000016272 34 1 -0.000002880 0.000000645 0.000009234 35 1 0.000003291 -0.000013691 0.000014512 36 1 -0.000003831 0.000005645 -0.000002416 37 1 -0.000002606 0.000004016 0.000001112 38 1 0.000009842 -0.000003892 -0.000000594 39 1 -0.000001421 -0.000001540 0.000002961 40 1 0.000000905 -0.000000764 0.000000897 41 1 0.000004668 -0.000021131 0.000022377 42 1 -0.000000143 -0.000004022 -0.000000651 43 1 -0.000003931 0.000000563 -0.000000366 44 1 0.000013698 0.000004311 -0.000013460 45 1 0.000004243 -0.000009852 0.000006118 46 1 -0.000003269 0.000006497 -0.000001198 47 1 -0.000009045 -0.000002962 0.000001008 48 1 -0.000006125 0.000008312 0.000005031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111089 RMS 0.000026441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157778 RMS 0.000024892 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 13 14 15 16 18 19 20 17 21 22 23 24 25 DE= -1.29D-06 DEPred=-1.61D-06 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 1.7622D-01 6.4728D-02 Trust test= 7.98D-01 RLast= 2.16D-02 DXMaxT set to 1.05D-01 ITU= 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00219 0.00380 0.00630 0.00826 Eigenvalues --- 0.00993 0.01167 0.01256 0.01453 0.01600 Eigenvalues --- 0.01649 0.01815 0.01864 0.02038 0.02047 Eigenvalues --- 0.02121 0.02130 0.02140 0.02152 0.02170 Eigenvalues --- 0.02175 0.02178 0.02202 0.02208 0.02218 Eigenvalues --- 0.02230 0.02236 0.02246 0.02254 0.02260 Eigenvalues --- 0.02347 0.02425 0.02492 0.02574 0.02712 Eigenvalues --- 0.03595 0.04464 0.04814 0.04943 0.05370 Eigenvalues --- 0.05581 0.05629 0.05855 0.06368 0.06834 Eigenvalues --- 0.07216 0.07921 0.08803 0.09621 0.12532 Eigenvalues --- 0.14812 0.15717 0.15956 0.15987 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16012 0.16021 0.16133 0.16288 0.17079 Eigenvalues --- 0.18757 0.18848 0.20194 0.22042 0.22287 Eigenvalues --- 0.22616 0.23020 0.23317 0.23531 0.23603 Eigenvalues --- 0.23773 0.24582 0.24662 0.24950 0.24963 Eigenvalues --- 0.25035 0.25066 0.25332 0.26079 0.26839 Eigenvalues --- 0.29103 0.29264 0.29707 0.30049 0.30833 Eigenvalues --- 0.32562 0.33525 0.34130 0.34441 0.34524 Eigenvalues --- 0.34586 0.34661 0.34723 0.35217 0.35241 Eigenvalues --- 0.35393 0.35412 0.35448 0.35489 0.35528 Eigenvalues --- 0.35823 0.35937 0.36028 0.36256 0.36667 Eigenvalues --- 0.38096 0.38598 0.41437 0.41853 0.42296 Eigenvalues --- 0.42945 0.43503 0.45068 0.45205 0.45816 Eigenvalues --- 0.46659 0.46822 0.46896 0.47172 0.47460 Eigenvalues --- 0.47772 0.48050 0.48890 0.49822 0.51240 Eigenvalues --- 0.52700 0.53156 0.53545 0.55792 0.58481 Eigenvalues --- 0.62700 0.64857 1.22078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-7.34563751D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02019 0.21653 -0.21741 -0.05854 0.03924 Iteration 1 RMS(Cart)= 0.00140378 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29246 -0.00002 0.00002 -0.00003 -0.00001 3.29245 R2 3.23569 0.00000 0.00002 -0.00002 -0.00000 3.23569 R3 2.57070 0.00003 0.00001 0.00002 0.00003 2.57073 R4 2.54793 -0.00004 -0.00005 0.00001 -0.00004 2.54789 R5 2.66558 -0.00005 0.00001 -0.00005 -0.00004 2.66554 R6 1.84128 0.00001 -0.00002 0.00003 0.00001 1.84129 R7 2.56798 -0.00006 0.00003 -0.00008 -0.00005 2.56794 R8 2.54943 0.00003 -0.00005 0.00007 0.00002 2.54945 R9 2.73297 -0.00002 -0.00001 -0.00002 -0.00002 2.73294 R10 2.50724 0.00001 0.00000 0.00000 0.00001 2.50725 R11 2.56865 0.00001 0.00002 -0.00000 0.00002 2.56867 R12 2.50099 -0.00007 0.00003 -0.00008 -0.00005 2.50094 R13 2.47048 0.00004 0.00001 0.00001 0.00002 2.47050 R14 2.60595 -0.00001 -0.00000 -0.00000 -0.00000 2.60595 R15 2.20974 -0.00001 0.00001 -0.00001 -0.00000 2.20973 R16 2.04378 -0.00001 0.00001 -0.00002 -0.00001 2.04377 R17 2.04429 0.00001 -0.00000 0.00003 0.00002 2.04431 R18 2.93200 0.00003 0.00006 -0.00001 0.00005 2.93205 R19 2.06324 -0.00001 -0.00002 0.00001 -0.00001 2.06323 R20 2.06453 0.00001 -0.00003 0.00003 0.00000 2.06454 R21 2.95513 0.00002 -0.00010 0.00002 -0.00008 2.95505 R22 2.87133 -0.00002 0.00007 -0.00009 -0.00002 2.87131 R23 2.88748 0.00000 0.00006 -0.00004 0.00002 2.88750 R24 2.83528 0.00000 0.00005 -0.00005 -0.00000 2.83527 R25 2.06819 -0.00001 -0.00002 0.00000 -0.00001 2.06818 R26 2.06469 -0.00001 0.00001 -0.00001 -0.00001 2.06468 R27 2.06399 0.00001 -0.00002 0.00004 0.00002 2.06401 R28 2.06554 -0.00000 0.00000 -0.00001 -0.00000 2.06554 R29 2.59908 0.00000 -0.00002 0.00001 -0.00000 2.59908 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76574 0.00001 0.00001 0.00001 0.00002 2.76576 R32 2.69021 0.00002 -0.00004 0.00007 0.00003 2.69024 R33 2.65386 -0.00001 0.00002 -0.00004 -0.00002 2.65384 R34 2.65267 -0.00002 0.00004 -0.00007 -0.00003 2.65263 R35 2.61428 0.00001 -0.00002 0.00003 0.00001 2.61430 R36 2.05108 0.00001 -0.00001 0.00002 0.00001 2.05109 R37 2.65438 -0.00002 0.00003 -0.00005 -0.00002 2.65436 R38 2.04973 -0.00000 0.00000 -0.00001 -0.00001 2.04972 R39 2.65189 -0.00002 0.00002 -0.00004 -0.00002 2.65187 R40 2.61689 0.00001 -0.00001 0.00003 0.00002 2.61691 R41 2.05001 -0.00000 0.00001 -0.00001 -0.00001 2.05000 R42 2.04946 -0.00000 -0.00000 -0.00000 -0.00001 2.04946 R43 2.63757 -0.00002 0.00000 -0.00002 -0.00001 2.63755 R44 2.63651 0.00006 -0.00004 0.00012 0.00007 2.63659 R45 2.62039 -0.00002 0.00003 -0.00005 -0.00002 2.62037 R46 2.04571 0.00003 -0.00000 0.00004 0.00004 2.04575 R47 2.62019 0.00001 0.00003 -0.00002 0.00001 2.62020 R48 2.62850 -0.00001 -0.00002 0.00000 -0.00002 2.62849 R49 2.04795 -0.00000 0.00001 -0.00001 0.00000 2.04795 R50 2.61752 0.00000 0.00000 0.00000 0.00001 2.61753 R51 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 A1 1.55995 0.00001 0.00000 -0.00001 -0.00000 1.55994 A2 1.85408 -0.00001 -0.00011 0.00004 -0.00007 1.85401 A3 1.91526 0.00003 -0.00004 0.00009 0.00005 1.91531 A4 2.12286 0.00009 0.00002 0.00010 0.00012 2.12298 A5 2.23882 -0.00011 0.00002 -0.00019 -0.00018 2.23864 A6 1.77523 -0.00005 0.00010 -0.00020 -0.00010 1.77513 A7 1.77917 -0.00004 0.00007 -0.00016 -0.00009 1.77908 A8 1.95382 0.00001 -0.00001 0.00004 0.00002 1.95385 A9 2.02267 0.00005 -0.00012 0.00023 0.00012 2.02278 A10 2.11366 -0.00002 0.00006 -0.00009 -0.00004 2.11362 A11 2.14682 -0.00003 0.00006 -0.00015 -0.00008 2.14673 A12 1.93237 0.00001 -0.00000 0.00003 0.00003 1.93240 A13 2.13602 -0.00003 -0.00009 0.00002 -0.00008 2.13594 A14 2.21462 0.00001 0.00009 -0.00004 0.00005 2.21468 A15 1.96926 0.00002 -0.00033 0.00024 -0.00009 1.96918 A16 1.87574 -0.00002 0.00001 -0.00001 -0.00000 1.87574 A17 1.88729 0.00001 0.00011 -0.00009 0.00001 1.88730 A18 1.93388 -0.00001 0.00014 -0.00024 -0.00010 1.93379 A19 1.90464 -0.00000 0.00006 0.00005 0.00011 1.90475 A20 1.89091 0.00001 0.00002 0.00005 0.00007 1.89098 A21 1.91614 0.00002 -0.00005 -0.00001 -0.00007 1.91608 A22 1.92630 0.00002 -0.00008 0.00014 0.00006 1.92636 A23 1.86555 -0.00009 0.00005 -0.00055 -0.00050 1.86504 A24 1.90172 -0.00003 0.00023 -0.00012 0.00011 1.90183 A25 1.92791 0.00002 -0.00019 0.00024 0.00005 1.92795 A26 1.92619 0.00005 0.00004 0.00031 0.00035 1.92654 A27 1.94065 -0.00000 -0.00007 0.00015 0.00008 1.94073 A28 1.92472 0.00004 -0.00005 0.00020 0.00015 1.92488 A29 1.87956 -0.00001 0.00011 -0.00009 0.00002 1.87958 A30 1.92364 -0.00002 0.00006 -0.00011 -0.00005 1.92359 A31 1.90467 0.00001 -0.00003 -0.00002 -0.00005 1.90462 A32 1.88924 -0.00001 -0.00001 -0.00014 -0.00015 1.88908 A33 1.92571 -0.00000 -0.00004 0.00005 0.00001 1.92571 A34 1.93205 0.00000 0.00001 0.00001 0.00001 1.93206 A35 1.93162 -0.00001 0.00001 -0.00008 -0.00007 1.93156 A36 1.89353 0.00000 0.00002 0.00002 0.00004 1.89357 A37 1.89107 0.00001 -0.00001 0.00003 0.00003 1.89109 A38 1.88867 0.00000 0.00002 -0.00003 -0.00001 1.88866 A39 1.98746 -0.00001 -0.00000 -0.00001 -0.00001 1.98744 A40 2.14175 -0.00003 0.00003 -0.00019 -0.00016 2.14159 A41 2.15396 0.00004 -0.00003 0.00020 0.00017 2.15414 A42 1.93215 0.00001 -0.00002 0.00004 0.00002 1.93217 A43 2.10169 -0.00001 0.00003 -0.00006 -0.00003 2.10165 A44 2.24923 0.00001 -0.00001 0.00002 0.00001 2.24924 A45 1.99136 -0.00001 0.00003 -0.00006 -0.00003 1.99133 A46 2.08859 0.00001 -0.00000 0.00005 0.00005 2.08864 A47 2.20321 -0.00000 -0.00003 0.00001 -0.00002 2.20318 A48 2.11557 0.00000 -0.00005 0.00005 -0.00000 2.11557 A49 2.09689 0.00001 0.00003 0.00001 0.00004 2.09693 A50 2.07072 -0.00001 0.00002 -0.00006 -0.00004 2.07068 A51 2.11119 0.00001 -0.00000 0.00002 0.00002 2.11121 A52 2.09713 -0.00001 -0.00001 -0.00001 -0.00002 2.09710 A53 2.07481 -0.00000 0.00001 -0.00001 0.00000 2.07481 A54 2.09217 0.00001 -0.00003 0.00005 0.00002 2.09219 A55 2.10000 0.00000 -0.00000 0.00002 0.00002 2.10001 A56 2.09100 -0.00001 0.00003 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0.00004 0.00019 0.00023 -0.00525 D27 3.14102 0.00001 0.00008 0.00022 0.00030 3.14132 D28 0.00910 -0.00000 0.00003 -0.00011 -0.00009 0.00901 D29 -3.13950 -0.00001 0.00016 -0.00029 -0.00013 -3.13963 D30 1.22805 -0.00002 0.00026 -0.00116 -0.00091 1.22715 D31 -2.94365 0.00001 0.00027 -0.00108 -0.00081 -2.94445 D32 -0.82497 0.00006 0.00034 -0.00062 -0.00028 -0.82524 D33 -2.95097 -0.00004 0.00015 -0.00119 -0.00104 -2.95201 D34 -0.83949 -0.00001 0.00016 -0.00110 -0.00094 -0.84042 D35 1.27919 0.00004 0.00023 -0.00064 -0.00041 1.27879 D36 -0.87031 -0.00004 0.00029 -0.00123 -0.00094 -0.87125 D37 1.24118 -0.00001 0.00031 -0.00115 -0.00084 1.24034 D38 -2.92333 0.00004 0.00038 -0.00069 -0.00031 -2.92364 D39 -0.99601 0.00003 0.00035 -0.00024 0.00011 -0.99590 D40 1.14329 0.00003 0.00034 -0.00013 0.00020 1.14349 D41 -3.08185 0.00003 0.00035 -0.00024 0.00012 -3.08174 D42 -3.10127 0.00001 0.00032 -0.00023 0.00009 -3.10118 D43 -0.96197 0.00000 0.00031 -0.00013 0.00018 -0.96179 D44 1.09608 0.00001 0.00032 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-0.00004 -0.00017 1.00019 D63 2.27991 -0.00000 0.00128 -0.00002 0.00126 2.28117 D64 -0.86702 0.00000 0.00125 -0.00006 0.00119 -0.86584 D65 -1.85403 0.00000 0.00120 0.00023 0.00142 -1.85260 D66 1.28223 0.00001 0.00116 0.00018 0.00135 1.28358 D67 0.22783 -0.00001 0.00119 0.00005 0.00124 0.22907 D68 -2.91910 -0.00001 0.00115 0.00001 0.00116 -2.91794 D69 -0.00853 -0.00001 -0.00008 -0.00001 -0.00009 -0.00862 D70 3.14061 -0.00000 -0.00023 0.00018 -0.00005 3.14056 D71 3.11582 0.00000 -0.00009 0.00020 0.00010 3.11592 D72 -0.01823 0.00000 -0.00024 0.00039 0.00015 -0.01808 D73 3.00419 0.00001 -0.00012 0.00028 0.00017 3.00436 D74 -0.13725 0.00000 -0.00001 0.00002 0.00001 -0.13725 D75 -0.14532 0.00000 0.00004 0.00008 0.00011 -0.14521 D76 2.99642 -0.00000 0.00014 -0.00019 -0.00004 2.99637 D77 3.13769 -0.00001 0.00015 -0.00032 -0.00018 3.13751 D78 -0.01529 -0.00000 0.00015 -0.00031 -0.00016 -0.01545 D79 -0.00405 -0.00000 0.00004 -0.00006 -0.00002 -0.00407 D80 3.12616 0.00000 0.00004 -0.00004 -0.00000 3.12615 D81 -3.13910 0.00001 -0.00017 0.00038 0.00021 -3.13889 D82 -0.00353 0.00000 -0.00012 0.00025 0.00013 -0.00340 D83 0.00263 0.00000 -0.00007 0.00012 0.00005 0.00269 D84 3.13820 -0.00000 -0.00001 -0.00001 -0.00002 3.13818 D85 0.00279 -0.00000 0.00003 -0.00005 -0.00002 0.00277 D86 3.13899 0.00000 -0.00001 0.00001 0.00000 3.13899 D87 -3.12756 -0.00000 0.00003 -0.00007 -0.00004 -3.12760 D88 0.00863 -0.00000 -0.00001 -0.00001 -0.00001 0.00862 D89 3.13960 0.00000 -0.00010 0.00013 0.00003 3.13963 D90 -0.00007 0.00000 -0.00007 0.00011 0.00004 -0.00003 D91 0.00338 -0.00000 -0.00007 0.00007 0.00000 0.00339 D92 -3.13629 -0.00000 -0.00003 0.00004 0.00001 -3.13628 D93 -3.14099 0.00000 0.00008 -0.00007 0.00000 -3.14099 D94 0.00254 0.00000 0.00004 -0.00002 0.00001 0.00256 D95 -0.00132 0.00000 0.00005 -0.00005 -0.00000 -0.00133 D96 -3.14097 0.00000 0.00001 0.00000 0.00001 -3.14096 D97 0.00001 -0.00000 0.00003 -0.00007 -0.00004 -0.00003 D98 -3.13552 0.00000 -0.00003 0.00007 0.00004 -3.13548 D99 3.13965 -0.00000 0.00007 -0.00012 -0.00005 3.13960 D100 0.00412 0.00000 0.00001 0.00002 0.00002 0.00415 D101 -3.12487 -0.00000 0.00027 -0.00014 0.00013 -3.12474 D102 0.01440 0.00000 0.00026 -0.00004 0.00023 0.01462 D103 -0.00578 -0.00000 -0.00018 0.00006 -0.00012 -0.00590 D104 3.13349 -0.00000 -0.00019 0.00016 -0.00003 3.13346 D105 0.00883 -0.00000 0.00013 -0.00038 -0.00025 0.00858 D106 3.12431 -0.00000 -0.00026 0.00017 -0.00009 3.12422 D107 -3.10986 0.00000 0.00059 -0.00057 0.00002 -3.10985 D108 0.00562 0.00001 0.00020 -0.00002 0.00018 0.00579 D109 -3.14113 0.00000 0.00001 0.00002 0.00003 -3.14110 D110 0.00129 -0.00000 0.00006 -0.00007 -0.00001 0.00129 D111 0.00280 -0.00000 0.00001 -0.00008 -0.00007 0.00274 D112 -3.13796 -0.00000 0.00006 -0.00016 -0.00010 -3.13806 D113 -3.13705 0.00000 0.00011 -0.00005 0.00006 -3.13699 D114 0.00014 0.00000 0.00002 0.00002 0.00004 0.00018 D115 0.00371 0.00000 0.00006 0.00003 0.00009 0.00380 D116 3.14090 0.00000 -0.00003 0.00010 0.00007 3.14097 D117 -0.00394 -0.00000 -0.00005 0.00001 -0.00004 -0.00398 D118 3.13251 -0.00000 -0.00017 0.00017 -0.00001 3.13250 D119 -3.14108 -0.00000 0.00004 -0.00006 -0.00002 -3.14110 D120 -0.00463 0.00000 -0.00008 0.00010 0.00002 -0.00461 D121 3.11506 0.00000 -0.00047 0.00054 0.00007 3.11512 D122 -0.00073 -0.00000 -0.00008 -0.00001 -0.00009 -0.00083 D123 -0.02150 0.00000 -0.00035 0.00038 0.00003 -0.02147 D124 -3.13729 -0.00000 0.00004 -0.00016 -0.00013 -3.13742 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.006164 0.000006 NO RMS Displacement 0.001404 0.000004 NO Predicted change in Energy=-3.513404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892599 8.114570 6.732619 2 9 0 -1.791496 10.948359 2.995764 3 9 0 2.398421 9.333631 -0.053847 4 8 0 1.184658 8.321777 4.472546 5 7 0 1.085817 11.290531 4.953357 6 7 0 2.378098 11.058921 5.304009 7 7 0 2.199773 12.985235 4.103663 8 7 0 -0.465267 7.305639 6.527747 9 7 0 3.546892 3.967213 12.096085 10 6 0 2.993559 12.106571 4.771116 11 6 0 1.005558 12.430480 4.236301 12 6 0 0.042554 10.325332 5.220786 13 6 0 0.056881 9.132950 4.228113 14 6 0 -1.257934 8.305841 4.408243 15 6 0 -1.271218 7.082982 3.492156 16 6 0 -1.414749 7.883252 5.839295 17 6 0 -2.159531 7.386010 8.097763 18 6 0 -0.864069 7.019543 7.816458 19 6 0 2.794396 4.487805 11.368012 20 6 0 0.071174 6.372024 8.737377 21 6 0 -0.239404 6.213181 10.097714 22 6 0 0.646474 5.596018 10.962698 23 6 0 1.877992 5.121535 10.481862 24 6 0 2.201343 5.277203 9.125215 25 6 0 1.305534 5.895251 8.268917 26 6 0 0.175571 9.633412 2.798385 27 6 0 1.248520 9.244671 1.994809 28 6 0 1.351334 9.727162 0.698893 29 6 0 0.421376 10.596983 0.150162 30 6 0 -0.649544 10.997147 0.942439 31 6 0 -0.749957 10.513335 2.236443 32 1 0 4.061040 12.242170 4.879639 33 1 0 0.066833 12.811236 3.856668 34 1 0 1.017602 7.871523 5.320342 35 1 0 -2.098607 8.957009 4.149331 36 1 0 -2.717282 7.255946 9.013943 37 1 0 -1.180812 6.585483 10.489134 38 1 0 0.396956 5.480995 12.011989 39 1 0 3.151813 4.910774 8.752182 40 1 0 1.553604 6.010163 7.219416 41 1 0 1.997264 8.569124 2.388460 42 1 0 0.536688 10.952769 -0.866983 43 1 0 -1.403287 11.681929 0.571109 44 1 0 -0.911831 10.853893 5.178054 45 1 0 0.181161 9.947428 6.236437 46 1 0 -0.410779 6.442825 3.700906 47 1 0 -2.181954 6.498783 3.641263 48 1 0 -1.227926 7.386395 2.442968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817351 0.000000 3 F 8.691209 5.427972 0.000000 4 O 4.666357 4.235246 4.794299 0.000000 5 N 5.392614 3.496881 5.533939 3.009061 0.000000 6 N 6.204061 4.767152 5.628825 3.099611 1.358893 7 N 7.521106 4.615901 5.537018 4.786896 2.198841 8 N 2.566764 5.244348 7.458608 2.824649 4.556745 9 N 9.350636 12.651112 13.331852 9.091795 10.521713 10 C 7.377697 5.233554 5.596754 4.205464 2.082934 11 C 6.328847 3.399872 5.471372 4.119384 1.349109 12 C 3.973440 2.950021 5.861342 2.424561 1.446211 13 C 4.001134 2.868953 4.884492 1.410542 2.497968 14 C 2.848058 3.043466 5.859653 2.443490 3.833887 15 C 3.767446 3.931696 5.577258 2.920121 5.039265 16 C 1.742290 4.197915 7.167496 2.969382 4.318248 17 C 1.712252 6.233472 9.540278 5.020106 5.972007 18 C 2.547297 6.287671 8.828394 4.132172 5.499158 19 C 8.184266 11.526652 12.413609 8.052208 9.504953 20 C 3.979884 7.574860 9.564142 4.819769 6.288086 21 C 4.688133 8.675747 10.943012 6.173868 7.348476 22 C 6.063143 9.902691 11.764495 7.059850 8.290517 23 C 6.765620 10.171464 11.358423 6.843548 8.321564 24 C 6.302651 9.256076 10.037362 5.652469 7.403304 25 C 4.990983 7.932947 9.071122 4.507225 6.336424 26 C 5.215242 2.374320 3.628520 2.354030 2.866791 27 C 6.393186 3.625763 2.350995 2.644805 3.600697 28 C 7.550978 4.079745 1.348286 4.030303 4.540384 29 C 7.776474 3.621839 2.355076 4.943902 4.898282 30 C 6.845928 2.350017 3.612473 4.794117 4.380070 31 C 5.528163 1.360374 4.068097 3.680464 3.369824 32 H 8.296006 6.282923 5.963488 4.879424 3.124581 33 H 6.252040 2.768547 5.729063 4.667342 2.133916 34 H 4.164525 4.770913 5.738147 0.974369 3.439323 35 H 2.830813 2.321747 6.166993 3.359735 4.028937 36 H 2.443852 7.121058 10.616591 6.081564 6.872394 37 H 4.402241 8.692423 11.468115 6.693990 7.610513 38 H 6.754897 10.769109 12.823146 8.095290 9.167853 39 H 7.132872 9.696654 9.883088 5.815491 7.707186 40 H 4.943097 7.308536 8.041113 3.609013 5.765078 41 H 6.556606 4.514895 2.590417 2.250538 3.849089 42 H 8.807345 4.510130 2.597854 5.987700 5.855935 43 H 7.273809 2.562769 4.511990 5.762750 5.054990 44 H 3.720753 2.354809 6.375089 3.362234 2.057119 45 H 3.612972 3.923671 6.697810 2.600203 2.066064 46 H 4.259747 4.764813 5.508769 2.582888 5.225772 47 H 3.559813 4.513075 6.532230 3.917705 5.946491 48 H 4.658592 3.648394 4.814167 3.288569 5.186303 6 7 8 9 10 6 N 0.000000 7 N 2.276690 0.000000 8 N 4.865119 6.725804 0.000000 9 N 9.888918 12.125109 7.632097 0.000000 10 C 1.326777 1.359279 6.172372 10.964055 0.000000 11 C 2.214732 1.323441 5.803279 11.826304 2.084009 12 C 2.449458 3.602311 3.329350 9.998790 3.476126 13 C 3.202338 4.409941 2.983290 10.038427 4.214422 14 C 4.647857 5.826254 2.474069 10.050521 5.714229 15 C 5.692839 6.874469 3.148642 10.341654 6.712713 16 C 4.975651 6.489024 1.307332 8.893855 6.197630 17 C 6.471895 8.142954 2.311264 7.761316 7.739808 18 C 5.756789 7.665603 1.379011 6.862107 7.073419 19 C 8.951257 11.195118 6.480260 1.169340 10.079896 20 C 6.251154 8.350857 2.458022 5.398579 7.560198 21 C 7.301515 9.366907 3.740207 4.834656 8.576523 22 C 8.053731 10.200962 4.881349 3.514257 9.286107 23 C 7.893847 10.130288 5.088831 2.592953 9.091085 24 C 6.932613 9.199443 4.239364 3.514633 8.137939 25 C 6.050171 8.271450 2.855978 4.836138 7.325608 26 C 3.627858 4.127453 4.442673 11.398195 4.236654 27 C 3.939322 4.398178 5.219620 11.626257 4.352414 28 C 4.902543 4.788252 6.568055 12.957372 4.994145 29 C 5.532115 4.949406 7.231367 14.015270 5.499836 30 C 5.309777 4.697281 6.697526 13.835963 5.400166 31 C 4.415014 4.277582 5.365226 12.590757 4.793420 32 H 2.100587 2.149092 6.897323 10.991650 1.081518 33 H 3.241504 2.154232 6.142426 12.578377 3.146187 34 H 3.465649 5.387754 1.994230 8.218981 4.705495 35 H 5.078603 5.891076 3.324407 10.950828 6.019677 36 H 7.361326 9.006278 3.354879 7.717204 8.610682 37 H 7.717707 9.651913 4.089403 5.638157 8.977946 38 H 8.946238 11.050131 5.843772 3.495813 10.152381 39 H 7.091421 9.365470 4.875117 3.496867 8.225170 40 H 5.462465 7.666621 2.496498 5.650553 6.725610 41 H 3.852863 4.741833 4.979372 10.854350 4.379861 42 H 6.440745 5.621752 8.305871 15.029985 6.257446 43 H 6.089939 5.211487 7.450726 14.725699 6.095297 44 H 3.298717 3.921609 3.822459 10.731530 4.121514 45 H 2.632749 4.225138 2.735285 9.023669 3.836489 46 H 5.626378 7.055518 2.956086 9.605772 6.694243 47 H 6.659854 7.841391 3.453957 10.522003 7.714258 48 H 5.888668 6.771562 4.156150 11.299220 6.746945 11 12 13 14 15 11 C 0.000000 12 C 2.515599 0.000000 13 C 3.431292 1.551574 0.000000 14 C 4.708036 2.535712 1.563743 0.000000 15 C 5.859454 3.902178 2.551048 1.527998 0.000000 16 C 5.394883 2.910334 2.514627 1.500361 2.483968 17 C 7.097560 4.665382 4.789413 3.907880 4.700271 18 C 6.752131 4.299735 4.265074 3.664099 4.343890 19 C 10.823462 8.912786 8.947040 8.912753 9.235436 20 C 7.605107 5.291113 5.287380 4.924183 5.460753 21 C 8.634865 6.385430 6.562397 6.147089 6.742002 22 C 9.596000 7.463289 7.629688 7.343758 7.854782 23 C 9.653437 7.624123 7.649659 7.540735 7.913330 24 C 8.746471 6.737102 6.591442 6.587038 6.859364 25 C 7.685128 5.523752 5.326343 5.223707 5.555880 26 C 3.252702 2.522791 1.519432 2.531606 3.013173 27 C 3.902909 3.609586 2.533798 3.603939 3.641981 28 C 4.465506 4.745338 3.805797 4.752654 4.655297 29 C 4.516582 5.092007 4.348096 5.118659 5.136342 30 C 3.955166 4.385726 3.843165 4.430019 4.712560 31 C 3.279742 3.093496 2.554055 3.138118 3.689966 32 H 3.128149 4.465298 5.111266 6.633882 7.548200 33 H 1.081805 2.835688 3.697007 4.728406 5.893738 34 H 4.686083 2.642311 1.925395 2.489703 3.033605 35 H 4.659228 2.757697 2.164091 1.094434 2.151379 36 H 7.966254 5.605877 5.841515 4.944133 5.710618 37 H 8.834145 6.575605 6.871816 6.320033 7.015225 38 H 10.446390 8.349469 8.604717 8.278609 8.828178 39 H 9.030259 7.173262 6.919002 7.059898 7.207605 40 H 7.100690 4.989837 4.576010 4.591032 4.798231 41 H 4.394095 3.863577 2.732637 3.839942 3.756293 42 H 5.333571 6.139933 5.431570 6.168866 6.102939 43 H 4.449326 5.054731 4.690742 5.112993 5.449795 44 H 2.654978 1.091812 2.191446 2.684206 4.146225 45 H 3.293284 1.092506 2.170757 2.847471 4.224398 46 H 6.176138 4.193973 2.780904 2.165370 1.092580 47 H 6.760128 4.699553 3.506509 2.169684 1.092227 48 H 5.800629 4.238837 2.808545 2.169928 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429532 0.000000 18 C 2.226749 1.375374 0.000000 19 C 7.733865 6.605719 5.692768 0.000000 20 C 3.590356 2.532454 1.463576 4.229238 0.000000 21 C 4.722785 3.010352 2.498911 3.714098 1.404353 22 C 5.977402 4.391536 3.769216 2.450711 2.425945 23 C 6.326346 5.207050 4.269158 1.423612 2.805626 24 C 5.537588 4.951762 3.761030 2.450510 2.426246 25 C 4.153932 3.776021 2.485142 3.715105 1.403713 26 C 3.852184 6.211838 5.752758 10.333152 6.776370 27 C 4.870990 7.232945 6.580716 10.624239 7.422969 28 C 6.121680 8.517656 7.930885 11.973446 8.804146 29 C 6.565207 8.951860 8.557017 12.992054 9.576701 30 C 5.853297 8.155921 7.944777 12.764201 9.092429 31 C 4.509970 6.791328 6.584540 11.500218 7.751571 32 H 7.064375 8.522566 7.756124 10.189876 8.078354 33 H 5.514611 7.237173 7.077445 11.538605 8.079901 34 H 2.487124 4.247820 3.239931 7.154080 3.849721 35 H 2.115797 4.249926 4.327317 9.799215 5.695636 36 H 3.488337 1.080457 2.219066 6.601730 2.938247 37 H 4.833211 2.705067 2.726157 4.579843 2.163721 38 H 6.866969 5.048354 4.643253 2.673733 3.409274 39 H 6.178513 5.896223 4.631393 2.673802 3.409664 40 H 3.771513 4.056084 2.687089 4.589989 2.152381 41 H 4.901073 7.160646 6.328632 9.895703 6.988978 42 H 7.629168 10.017886 9.635067 14.020988 10.650993 43 H 6.494911 8.699273 8.632710 13.636315 9.851754 44 H 3.084619 4.701879 4.654642 9.621787 5.807085 45 H 2.639219 3.937543 3.487332 7.935336 4.364667 46 H 2.766856 4.824944 4.180411 8.536965 5.059974 47 H 2.708635 4.544015 4.409111 9.408015 5.573422 48 H 3.437558 5.731021 5.398274 10.209668 6.506627 21 22 23 24 25 21 C 0.000000 22 C 1.383426 0.000000 23 C 2.413011 1.404626 0.000000 24 C 2.789095 2.428086 1.403310 0.000000 25 C 2.415038 2.789329 2.413187 1.384812 0.000000 26 C 8.071579 9.120214 9.071444 7.944123 6.721413 27 C 8.778435 9.700421 9.456562 8.215313 7.112405 28 C 10.159545 11.086428 10.825694 9.567004 8.484746 29 C 10.890737 11.915169 11.783306 10.583947 9.423493 30 C 10.337969 11.456764 11.485288 10.382829 9.139418 31 C 8.975052 10.113236 10.196301 9.142342 7.870355 32 H 9.059296 9.635051 9.319552 8.366251 7.704766 33 H 9.087286 10.143521 10.310431 9.437975 8.296576 34 H 5.210897 6.095231 5.911345 4.754871 3.561271 35 H 6.809441 8.077976 8.403877 7.535912 6.159020 36 H 2.898585 4.227039 5.275134 5.302893 4.311566 37 H 1.085388 2.131262 3.391088 3.874383 3.404071 38 H 2.146043 1.084666 2.159622 3.410397 3.873979 39 H 3.873896 3.410669 2.158433 1.084812 2.147437 40 H 3.397159 3.873830 3.396829 2.142164 1.084526 41 H 8.365748 9.175050 8.797912 7.500817 6.496758 42 H 11.970405 12.986461 12.829601 11.611509 10.470639 43 H 11.046177 12.215766 12.329987 11.277704 10.003980 44 H 6.796427 7.970926 8.292974 7.508089 6.249662 45 H 5.388037 6.441182 6.647715 5.851254 4.670689 46 H 6.403223 7.387049 7.277750 6.132291 4.910427 47 H 6.748395 7.900532 8.073028 7.125959 5.825977 48 H 7.806967 8.905314 8.910675 7.801346 6.525612 26 27 28 29 30 26 C 0.000000 27 C 1.395734 0.000000 28 C 2.408127 1.386639 0.000000 29 C 2.828776 2.432209 1.386549 0.000000 30 C 2.446451 2.789498 2.382371 1.390936 0.000000 31 C 1.395222 2.379455 2.719844 2.394074 1.385137 32 H 5.121924 5.021705 5.580897 6.190456 6.264282 33 H 3.351171 4.193243 4.597064 4.332067 3.506686 34 H 3.189598 3.605278 4.991249 5.874894 5.631601 35 H 2.730286 3.990986 4.939712 5.003317 4.067690 36 H 7.256315 8.303665 9.581263 9.978994 9.133526 37 H 8.383154 9.226402 10.589180 11.205065 10.530167 38 H 10.108516 10.734725 12.121342 12.918083 12.412012 39 H 8.161436 8.250290 9.554831 10.666913 10.605958 40 H 5.879832 6.152368 7.508276 8.502659 8.314103 41 H 2.149259 1.082563 2.147770 3.406702 3.871933 42 H 3.912292 3.407955 2.148890 1.083726 2.164052 43 H 3.413205 3.872883 3.380145 2.164185 1.083947 44 H 2.887013 4.170103 5.143377 5.207989 4.246146 45 H 3.452367 4.429958 5.664116 6.125550 5.460622 46 H 3.367225 3.676192 4.785812 5.527866 5.329915 47 H 4.011766 4.692425 5.618193 5.979996 5.465089 48 H 2.673053 3.128389 3.895327 4.276101 3.952675 31 32 33 34 35 31 C 0.000000 32 H 5.755089 0.000000 33 H 2.927904 4.162211 0.000000 34 H 4.428754 5.344090 5.238995 0.000000 35 H 2.810720 7.019038 4.430559 3.501472 0.000000 36 H 7.772738 9.375530 8.075273 5.288760 5.190455 37 H 9.149894 9.536329 9.181842 5.762234 6.830782 38 H 11.054463 10.488538 10.970446 7.132879 8.951642 39 H 9.437550 8.341023 9.792878 5.009833 8.070017 40 H 7.100349 7.113347 7.731310 2.712644 5.607848 41 H 3.369019 4.894529 4.886483 3.168961 4.475185 42 H 3.388187 6.863474 5.097797 6.928805 6.007599 43 H 2.136771 6.981130 3.772464 6.552489 4.551080 44 H 2.965680 5.171636 2.556372 3.554924 2.462697 45 H 4.145742 4.707463 3.725288 2.418314 3.245656 46 H 4.339210 7.417479 6.388195 2.589213 3.061204 47 H 4.487845 8.572925 6.704513 3.865343 2.511564 48 H 3.169994 7.582156 5.753594 3.681987 2.477214 36 37 38 39 40 36 H 0.000000 37 H 2.233036 0.000000 38 H 4.673030 2.455266 0.000000 39 H 6.325712 4.959163 4.305895 0.000000 40 H 4.797162 4.301055 4.958489 2.472308 0.000000 41 H 8.237014 8.925016 10.232782 7.430577 5.484820 42 H 11.040268 12.287570 13.993847 11.656454 9.531700 43 H 9.622752 11.153048 13.137206 11.555407 9.225622 44 H 5.560478 6.819035 8.791110 8.037926 5.805794 45 H 4.833176 5.589551 7.304286 6.365661 4.283912 46 H 5.848888 6.833253 8.405454 6.368253 4.052889 47 H 5.452116 6.921210 8.817921 7.555948 5.195798 48 H 6.738910 8.086066 9.891256 8.069511 5.696084 41 42 43 44 45 41 H 0.000000 42 H 4.291032 0.000000 43 H 4.955408 2.522555 0.000000 44 H 4.633016 6.216949 4.706497 0.000000 45 H 4.472681 7.183013 6.133099 1.771012 0.000000 46 H 3.470206 6.488675 6.182953 4.678733 4.365954 47 H 4.829253 6.895889 6.074303 4.789772 4.920609 48 H 3.435646 5.175777 4.688946 4.427658 4.789031 46 47 48 46 H 0.000000 47 H 1.773062 0.000000 48 H 1.772134 1.770292 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): 0.2417129 0.0697130 0.0646279 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 3124.9099742572 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.000904 -0.000327 0.000308 Rot= 1.000000 0.000009 0.000006 -0.000024 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3085 757. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959498 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 0.000013065 -0.000000270 -0.000002439 2 9 -0.000015814 0.000001481 0.000013400 3 9 -0.000023948 0.000012397 0.000010146 4 8 0.000001720 -0.000003377 0.000003500 5 7 0.000050595 -0.000057102 0.000065573 6 7 -0.000011970 -0.000002054 -0.000051208 7 7 -0.000020443 -0.000013810 -0.000013237 8 7 0.000001093 -0.000014994 0.000011265 9 7 -0.000002453 0.000003439 -0.000010116 10 6 -0.000002086 0.000015359 0.000032891 11 6 0.000010701 0.000043409 -0.000016848 12 6 -0.000008395 0.000043768 0.000003377 13 6 -0.000022691 -0.000021782 -0.000004894 14 6 0.000030626 0.000017464 0.000012900 15 6 -0.000000833 -0.000005137 0.000000610 16 6 -0.000027677 0.000001243 -0.000002155 17 6 0.000002995 -0.000005479 0.000007783 18 6 0.000007730 0.000003473 -0.000010623 19 6 0.000009902 -0.000009510 0.000011685 20 6 0.000007476 -0.000000955 0.000001122 21 6 0.000006886 -0.000006606 -0.000006147 22 6 0.000003121 0.000002013 -0.000008565 23 6 0.000004026 -0.000000912 -0.000004399 24 6 -0.000005546 0.000000318 0.000004492 25 6 -0.000009221 0.000007034 0.000001326 26 6 -0.000013872 0.000011363 -0.000003313 27 6 0.000006194 -0.000002760 -0.000012288 28 6 0.000026234 -0.000018467 -0.000008104 29 6 -0.000015151 0.000007222 0.000009179 30 6 -0.000001552 0.000005034 -0.000009095 31 6 0.000021692 -0.000018934 -0.000005681 32 1 -0.000000714 0.000001257 -0.000002092 33 1 -0.000009257 -0.000016633 -0.000002861 34 1 0.000003923 0.000002735 0.000003001 35 1 -0.000004933 0.000009274 -0.000005849 36 1 -0.000002939 0.000004468 -0.000000320 37 1 0.000001110 0.000001304 0.000002792 38 1 0.000005413 -0.000001809 0.000001155 39 1 0.000001176 -0.000000797 -0.000001456 40 1 0.000002362 -0.000000336 -0.000000395 41 1 -0.000005763 0.000000592 -0.000002393 42 1 -0.000000685 -0.000001949 -0.000001563 43 1 -0.000003100 0.000000373 0.000001492 44 1 -0.000004993 0.000005277 -0.000010352 45 1 0.000004569 -0.000005727 -0.000002991 46 1 -0.000002212 0.000004585 0.000000036 47 1 -0.000003531 0.000000298 0.000001417 48 1 -0.000002829 0.000004223 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065573 RMS 0.000014310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066887 RMS 0.000009136 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 DE= -2.63D-07 DEPred=-3.51D-07 R= 7.48D-01 Trust test= 7.48D-01 RLast= 6.21D-03 DXMaxT set to 1.05D-01 ITU= 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00198 0.00216 0.00373 0.00650 0.00810 Eigenvalues --- 0.01030 0.01166 0.01256 0.01473 0.01600 Eigenvalues --- 0.01686 0.01813 0.01866 0.02038 0.02047 Eigenvalues --- 0.02121 0.02130 0.02139 0.02159 0.02170 Eigenvalues --- 0.02175 0.02180 0.02206 0.02208 0.02218 Eigenvalues --- 0.02230 0.02235 0.02247 0.02252 0.02260 Eigenvalues --- 0.02348 0.02415 0.02486 0.02670 0.02911 Eigenvalues --- 0.03619 0.04450 0.04860 0.04964 0.05360 Eigenvalues --- 0.05580 0.05627 0.05851 0.06471 0.07041 Eigenvalues --- 0.07276 0.07981 0.08819 0.09620 0.12470 Eigenvalues --- 0.14721 0.15713 0.15918 0.15990 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16018 0.16023 0.16136 0.16371 0.16847 Eigenvalues --- 0.18696 0.19202 0.20587 0.21435 0.22044 Eigenvalues --- 0.22499 0.22924 0.23359 0.23551 0.23734 Eigenvalues --- 0.23864 0.24583 0.24685 0.24860 0.24961 Eigenvalues --- 0.24972 0.25042 0.25233 0.25770 0.26148 Eigenvalues --- 0.29123 0.29635 0.29842 0.30377 0.30752 Eigenvalues --- 0.32615 0.33494 0.33946 0.34460 0.34531 Eigenvalues --- 0.34571 0.34646 0.34747 0.35218 0.35349 Eigenvalues --- 0.35393 0.35425 0.35455 0.35490 0.35529 Eigenvalues --- 0.35785 0.35938 0.36061 0.36644 0.36905 Eigenvalues --- 0.38101 0.38429 0.41437 0.41815 0.42295 Eigenvalues --- 0.42979 0.43661 0.45011 0.45206 0.45746 Eigenvalues --- 0.46631 0.46697 0.46893 0.47178 0.47557 Eigenvalues --- 0.47957 0.48559 0.48916 0.49760 0.51198 Eigenvalues --- 0.52647 0.53134 0.53567 0.55570 0.58339 Eigenvalues --- 0.62688 0.64052 1.22046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-1.94941123D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43926 0.57805 0.06196 -0.11287 0.01471 RFO-DIIS coefs: 0.01889 Iteration 1 RMS(Cart)= 0.00155059 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29245 -0.00001 0.00001 -0.00008 -0.00007 3.29238 R2 3.23569 -0.00000 0.00001 -0.00000 0.00001 3.23570 R3 2.57073 0.00002 -0.00000 0.00005 0.00005 2.57079 R4 2.54789 -0.00003 -0.00002 -0.00004 -0.00006 2.54783 R5 2.66554 0.00001 0.00001 -0.00001 -0.00000 2.66554 R6 1.84129 0.00000 -0.00002 0.00002 0.00000 1.84129 R7 2.56794 -0.00003 0.00003 -0.00008 -0.00005 2.56789 R8 2.54945 0.00002 -0.00002 0.00005 0.00003 2.54948 R9 2.73294 -0.00001 0.00000 -0.00005 -0.00004 2.73290 R10 2.50725 0.00001 -0.00000 0.00002 0.00002 2.50726 R11 2.56867 0.00001 -0.00000 0.00001 0.00001 2.56868 R12 2.50094 -0.00002 0.00003 -0.00007 -0.00004 2.50090 R13 2.47050 0.00001 -0.00000 0.00004 0.00003 2.47053 R14 2.60595 -0.00001 -0.00000 -0.00002 -0.00002 2.60593 R15 2.20973 -0.00001 0.00000 -0.00001 -0.00001 2.20973 R16 2.04377 -0.00000 0.00001 -0.00001 -0.00000 2.04377 R17 2.04431 0.00000 -0.00001 0.00002 0.00001 2.04432 R18 2.93205 0.00001 0.00000 0.00004 0.00005 2.93210 R19 2.06323 0.00001 -0.00001 0.00002 0.00002 2.06324 R20 2.06454 -0.00000 -0.00001 0.00002 0.00001 2.06455 R21 2.95505 -0.00002 0.00002 -0.00009 -0.00007 2.95497 R22 2.87131 0.00001 0.00006 -0.00004 0.00002 2.87133 R23 2.88750 -0.00000 0.00001 -0.00001 0.00000 2.88750 R24 2.83527 0.00000 0.00002 -0.00002 -0.00000 2.83527 R25 2.06818 0.00001 -0.00000 0.00002 0.00002 2.06820 R26 2.06468 -0.00000 0.00000 -0.00001 -0.00001 2.06467 R27 2.06401 0.00000 -0.00002 0.00002 0.00000 2.06401 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59908 0.00000 -0.00000 0.00001 0.00001 2.59909 R30 2.04177 0.00000 0.00000 -0.00000 0.00000 2.04177 R31 2.76576 0.00000 -0.00001 0.00002 0.00001 2.76576 R32 2.69024 0.00001 -0.00003 0.00005 0.00002 2.69026 R33 2.65384 -0.00000 0.00002 -0.00003 -0.00001 2.65383 R34 2.65263 -0.00001 0.00004 -0.00006 -0.00002 2.65261 R35 2.61430 -0.00000 -0.00002 0.00002 -0.00000 2.61429 R36 2.05109 0.00000 -0.00001 0.00002 0.00001 2.05109 R37 2.65436 -0.00001 0.00003 -0.00003 -0.00001 2.65435 R38 2.04972 0.00000 0.00001 -0.00000 0.00000 2.04973 R39 2.65187 -0.00001 0.00002 -0.00003 -0.00001 2.65186 R40 2.61691 0.00000 -0.00002 0.00003 0.00000 2.61692 R41 2.05000 -0.00000 0.00001 -0.00001 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63755 0.00001 0.00001 0.00000 0.00001 2.63757 R44 2.63659 -0.00001 -0.00005 0.00003 -0.00003 2.63656 R45 2.62037 -0.00000 0.00003 -0.00003 -0.00000 2.62036 R46 2.04575 -0.00000 -0.00002 0.00002 -0.00000 2.04574 R47 2.62020 0.00001 0.00001 0.00001 0.00002 2.62022 R48 2.62849 -0.00001 -0.00000 -0.00001 -0.00002 2.62847 R49 2.04795 0.00000 0.00000 -0.00000 0.00000 2.04795 R50 2.61753 0.00000 -0.00000 0.00000 0.00000 2.61753 R51 2.04836 0.00000 -0.00000 0.00000 0.00000 2.04836 A1 1.55994 0.00000 0.00001 0.00001 0.00001 1.55996 A2 1.85401 0.00000 0.00003 0.00002 0.00005 1.85406 A3 1.91531 0.00000 -0.00005 0.00005 -0.00000 1.91531 A4 2.12298 0.00007 -0.00004 0.00037 0.00033 2.12331 A5 2.23864 -0.00007 0.00010 -0.00042 -0.00031 2.23833 A6 1.77513 -0.00000 0.00010 -0.00010 0.00000 1.77513 A7 1.77908 -0.00000 0.00009 -0.00009 -0.00001 1.77907 A8 1.95385 0.00000 -0.00003 0.00003 -0.00000 1.95385 A9 2.02278 0.00000 -0.00012 0.00011 -0.00000 2.02278 A10 2.11362 0.00000 0.00004 -0.00004 0.00001 2.11363 A11 2.14673 -0.00000 0.00008 -0.00008 -0.00000 2.14673 A12 1.93240 0.00000 -0.00002 0.00003 0.00001 1.93241 A13 2.13594 -0.00002 -0.00000 -0.00013 -0.00013 2.13581 A14 2.21468 0.00001 0.00002 0.00011 0.00013 2.21481 A15 1.96918 0.00002 -0.00008 0.00015 0.00007 1.96925 A16 1.87574 -0.00001 0.00002 -0.00017 -0.00015 1.87559 A17 1.88730 -0.00000 0.00003 0.00009 0.00012 1.88742 A18 1.93379 -0.00001 0.00010 -0.00015 -0.00005 1.93374 A19 1.90475 -0.00001 -0.00004 -0.00003 -0.00008 1.90467 A20 1.89098 0.00001 -0.00004 0.00012 0.00008 1.89106 A21 1.91608 -0.00001 -0.00000 -0.00002 -0.00003 1.91605 A22 1.92636 0.00001 -0.00006 0.00013 0.00006 1.92643 A23 1.86504 0.00000 0.00028 -0.00031 -0.00003 1.86502 A24 1.90183 -0.00000 0.00004 -0.00008 -0.00004 1.90179 A25 1.92795 0.00001 -0.00009 0.00016 0.00007 1.92803 A26 1.92654 -0.00002 -0.00017 0.00012 -0.00005 1.92649 A27 1.94073 -0.00001 -0.00008 0.00009 0.00001 1.94073 A28 1.92488 0.00003 -0.00013 0.00019 0.00006 1.92494 A29 1.87958 -0.00001 0.00003 -0.00009 -0.00006 1.87952 A30 1.92359 -0.00001 0.00007 -0.00009 -0.00002 1.92357 A31 1.90462 0.00000 0.00002 -0.00004 -0.00002 1.90460 A32 1.88908 -0.00000 0.00009 -0.00006 0.00003 1.88911 A33 1.92571 -0.00000 -0.00003 0.00001 -0.00002 1.92569 A34 1.93206 0.00000 -0.00001 0.00001 0.00000 1.93207 A35 1.93156 -0.00000 0.00004 -0.00007 -0.00002 1.93153 A36 1.89357 0.00000 -0.00001 0.00003 0.00002 1.89359 A37 1.89109 0.00000 -0.00002 0.00003 0.00001 1.89110 A38 1.88866 0.00000 0.00002 -0.00001 0.00001 1.88867 A39 1.98744 -0.00000 0.00001 -0.00001 0.00000 1.98744 A40 2.14159 -0.00000 0.00014 -0.00006 0.00008 2.14167 A41 2.15414 0.00001 -0.00015 0.00007 -0.00008 2.15406 A42 1.93217 -0.00000 -0.00003 0.00002 -0.00002 1.93216 A43 2.10165 -0.00001 0.00003 -0.00007 -0.00004 2.10161 A44 2.24924 0.00001 0.00000 0.00006 0.00006 2.24930 A45 1.99133 -0.00000 0.00004 -0.00004 0.00000 1.99133 A46 2.08864 0.00000 -0.00004 0.00004 -0.00000 2.08864 A47 2.20318 -0.00000 0.00000 -0.00000 0.00000 2.20319 A48 2.11557 0.00000 -0.00002 0.00003 0.00002 2.11559 A49 2.09693 -0.00000 -0.00002 0.00001 -0.00000 2.09693 A50 2.07068 -0.00000 0.00003 -0.00005 -0.00001 2.07067 A51 2.11121 0.00000 -0.00002 0.00002 0.00001 2.11122 A52 2.09710 0.00000 0.00001 -0.00001 0.00000 2.09711 A53 2.07481 -0.00000 0.00000 -0.00001 -0.00001 2.07481 A54 2.09219 0.00000 -0.00002 0.00004 0.00001 2.09221 A55 2.10001 0.00000 -0.00001 0.00002 0.00001 2.10002 A56 2.09097 -0.00000 0.00003 -0.00006 -0.00002 2.09094 A57 2.09633 0.00000 -0.00003 0.00004 0.00001 2.09634 A58 2.09766 0.00001 -0.00002 0.00004 0.00002 2.09767 A59 2.08920 -0.00001 0.00005 -0.00007 -0.00003 2.08917 A60 2.09237 0.00000 -0.00002 0.00005 0.00002 2.09239 A61 2.09076 -0.00000 0.00002 -0.00004 -0.00002 2.09075 A62 2.10006 -0.00000 0.00000 -0.00001 -0.00000 2.10005 A63 2.11071 0.00000 -0.00002 0.00002 0.00000 2.11071 A64 2.08071 0.00000 0.00001 0.00000 0.00001 2.08072 A65 2.09175 -0.00000 0.00001 -0.00002 -0.00001 2.09174 A66 2.10605 0.00001 0.00017 -0.00017 0.00001 2.10606 A67 2.13518 -0.00001 -0.00015 0.00014 -0.00001 2.13516 A68 2.04172 0.00000 -0.00002 0.00003 0.00001 2.04173 A69 2.09227 -0.00000 0.00001 -0.00002 -0.00001 2.09225 A70 2.08994 0.00000 0.00002 -0.00003 -0.00002 2.08992 A71 2.10098 0.00000 -0.00003 0.00006 0.00003 2.10101 A72 2.06893 0.00001 -0.00000 0.00004 0.00004 2.06897 A73 2.07490 -0.00001 0.00002 -0.00004 -0.00002 2.07488 A74 2.13935 -0.00000 -0.00001 -0.00000 -0.00002 2.13933 A75 2.06173 0.00000 -0.00001 0.00004 0.00003 2.06176 A76 2.10137 -0.00001 0.00000 -0.00004 -0.00004 2.10132 A77 2.12008 0.00000 0.00001 0.00000 0.00001 2.12009 A78 2.07996 -0.00001 0.00000 -0.00003 -0.00003 2.07993 A79 2.12000 0.00000 0.00001 0.00001 0.00002 2.12002 A80 2.08321 0.00000 -0.00001 0.00002 0.00001 2.08322 A81 2.07687 -0.00001 -0.00009 0.00008 -0.00001 2.07686 A82 2.05472 0.00000 0.00006 -0.00006 -0.00000 2.05471 A83 2.15132 0.00001 0.00003 -0.00001 0.00002 2.15134 A84 3.14135 0.00000 -0.00006 0.00016 0.00010 3.14145 A85 3.14170 -0.00000 -0.00028 0.00028 -0.00000 3.14170 D1 0.00036 -0.00000 0.00015 -0.00040 -0.00025 0.00011 D2 3.13701 -0.00000 0.00029 -0.00036 -0.00007 3.13694 D3 0.00462 0.00000 -0.00012 0.00036 0.00023 0.00485 D4 -3.12158 0.00000 0.00005 0.00006 0.00011 -3.12147 D5 1.23500 -0.00001 0.00024 0.00003 0.00026 1.23527 D6 -0.86173 -0.00001 0.00023 0.00005 0.00028 -0.86144 D7 -2.95699 0.00000 0.00030 0.00003 0.00032 -2.95666 D8 0.00999 0.00002 0.00037 0.00002 0.00039 0.01037 D9 3.04099 0.00001 0.00053 -0.00003 0.00050 3.04149 D10 -0.01240 -0.00001 -0.00024 0.00010 -0.00014 -0.01255 D11 -3.13573 -0.00001 0.00005 -0.00040 -0.00035 -3.13608 D12 -3.03404 -0.00001 -0.00039 0.00007 -0.00032 -3.03436 D13 0.12582 -0.00001 -0.00011 -0.00042 -0.00053 0.12529 D14 -1.34176 0.00000 0.00041 0.00004 0.00044 -1.34132 D15 2.80452 0.00001 0.00031 0.00025 0.00056 2.80507 D16 0.76661 0.00000 0.00032 0.00015 0.00048 0.76709 D17 1.66714 -0.00000 0.00058 0.00004 0.00061 1.66776 D18 -0.46977 0.00000 0.00048 0.00025 0.00073 -0.46904 D19 -2.50767 -0.00000 0.00050 0.00015 0.00065 -2.50702 D20 -0.00483 -0.00002 -0.00041 -0.00012 -0.00053 -0.00536 D21 3.12652 -0.00000 -0.00005 -0.00000 -0.00005 3.12647 D22 -0.00220 0.00002 0.00027 0.00018 0.00045 -0.00175 D23 -3.13334 -0.00000 -0.00009 0.00005 -0.00003 -3.13337 D24 0.00863 -0.00000 -0.00001 -0.00016 -0.00017 0.00846 D25 3.13093 -0.00000 -0.00031 0.00036 0.00005 3.13098 D26 -0.00525 0.00000 -0.00013 0.00033 0.00019 -0.00506 D27 3.14132 0.00000 -0.00027 0.00028 0.00001 3.14133 D28 0.00901 -0.00000 0.00003 -0.00004 -0.00001 0.00900 D29 -3.13963 -0.00000 0.00012 -0.00026 -0.00013 -3.13976 D30 1.22715 0.00000 0.00061 0.00025 0.00085 1.22800 D31 -2.94445 0.00002 0.00055 0.00034 0.00089 -2.94356 D32 -0.82524 -0.00000 0.00031 0.00054 0.00086 -0.82439 D33 -2.95201 -0.00000 0.00066 0.00003 0.00068 -2.95133 D34 -0.84042 0.00001 0.00060 0.00012 0.00072 -0.83970 D35 1.27879 -0.00001 0.00036 0.00032 0.00068 1.27947 D36 -0.87125 -0.00000 0.00065 0.00006 0.00070 -0.87054 D37 1.24034 0.00001 0.00059 0.00015 0.00074 1.24108 D38 -2.92364 -0.00001 0.00036 0.00035 0.00071 -2.92293 D39 -0.99590 -0.00000 0.00007 -0.00031 -0.00023 -0.99613 D40 1.14349 -0.00001 0.00002 -0.00023 -0.00021 1.14328 D41 -3.08174 0.00000 0.00007 -0.00025 -0.00018 -3.08192 D42 -3.10118 -0.00000 0.00009 -0.00031 -0.00022 -3.10140 D43 -0.96179 -0.00001 0.00004 -0.00023 -0.00019 -0.96198 D44 1.09617 0.00000 0.00009 -0.00025 -0.00016 1.09600 D45 1.06194 -0.00000 0.00028 -0.00053 -0.00026 1.06168 D46 -3.08186 -0.00001 0.00023 -0.00046 -0.00023 -3.08209 D47 -1.02390 0.00000 0.00028 -0.00048 -0.00020 -1.02410 D48 0.02270 0.00000 -0.00023 0.00028 0.00005 0.02275 D49 -3.09489 -0.00000 -0.00023 0.00011 -0.00013 -3.09501 D50 2.10624 0.00000 -0.00011 0.00016 0.00004 2.10628 D51 -1.01135 -0.00000 -0.00012 -0.00001 -0.00013 -1.01148 D52 -2.07244 -0.00001 -0.00023 0.00025 0.00002 -2.07242 D53 1.09315 -0.00001 -0.00023 0.00007 -0.00016 1.09299 D54 1.02222 0.00001 -0.00002 -0.00018 -0.00021 1.02202 D55 3.11854 0.00001 -0.00006 -0.00013 -0.00019 3.11834 D56 -1.07067 0.00001 -0.00001 -0.00018 -0.00019 -1.07086 D57 -1.11791 -0.00001 0.00015 -0.00042 -0.00028 -1.11818 D58 0.97840 -0.00001 0.00011 -0.00037 -0.00026 0.97814 D59 3.07239 -0.00001 0.00016 -0.00042 -0.00026 3.07213 D60 3.09308 -0.00000 -0.00002 -0.00027 -0.00029 3.09279 D61 -1.09379 -0.00000 -0.00005 -0.00022 -0.00027 -1.09406 D62 1.00019 -0.00000 -0.00000 -0.00027 -0.00027 0.99992 D63 2.28117 -0.00000 -0.00075 -0.00011 -0.00086 2.28031 D64 -0.86584 -0.00001 -0.00060 -0.00006 -0.00066 -0.86650 D65 -1.85260 -0.00000 -0.00089 0.00007 -0.00082 -1.85342 D66 1.28358 -0.00000 -0.00074 0.00012 -0.00062 1.28295 D67 0.22907 -0.00000 -0.00077 -0.00007 -0.00083 0.22823 D68 -2.91794 -0.00001 -0.00062 -0.00002 -0.00063 -2.91857 D69 -0.00862 0.00000 0.00008 -0.00026 -0.00018 -0.00880 D70 3.14056 0.00000 -0.00002 -0.00003 -0.00005 3.14052 D71 3.11592 0.00000 -0.00011 0.00007 -0.00005 3.11587 D72 -0.01808 0.00000 -0.00021 0.00030 0.00009 -0.01800 D73 3.00436 0.00001 -0.00005 0.00049 0.00044 3.00480 D74 -0.13725 0.00000 0.00007 0.00028 0.00035 -0.13689 D75 -0.14521 0.00000 0.00005 0.00025 0.00030 -0.14491 D76 2.99637 0.00000 0.00018 0.00004 0.00021 2.99659 D77 3.13751 -0.00000 0.00015 -0.00025 -0.00010 3.13740 D78 -0.01545 -0.00000 0.00014 -0.00024 -0.00010 -0.01554 D79 -0.00407 -0.00000 0.00003 -0.00004 -0.00002 -0.00409 D80 3.12615 -0.00000 0.00002 -0.00003 -0.00001 3.12615 D81 -3.13889 0.00000 -0.00017 0.00029 0.00012 -3.13877 D82 -0.00340 0.00000 -0.00011 0.00020 0.00009 -0.00331 D83 0.00269 0.00000 -0.00006 0.00009 0.00004 0.00272 D84 3.13818 0.00000 0.00001 -0.00000 0.00001 3.13818 D85 0.00277 -0.00000 0.00002 -0.00004 -0.00002 0.00275 D86 3.13899 0.00000 0.00001 0.00001 0.00002 3.13900 D87 -3.12760 -0.00000 0.00002 -0.00005 -0.00003 -3.12763 D88 0.00862 0.00000 0.00001 0.00000 0.00001 0.00863 D89 3.13963 0.00000 -0.00003 0.00009 0.00006 3.13969 D90 -0.00003 0.00000 -0.00003 0.00007 0.00004 0.00001 D91 0.00339 0.00000 -0.00002 0.00004 0.00002 0.00341 D92 -3.13628 0.00000 -0.00002 0.00002 0.00000 -3.13628 D93 -3.14099 -0.00000 -0.00000 -0.00004 -0.00004 -3.14103 D94 0.00256 -0.00000 -0.00001 -0.00002 -0.00003 0.00252 D95 -0.00133 -0.00000 0.00000 -0.00003 -0.00002 -0.00135 D96 -3.14096 -0.00000 -0.00001 -0.00001 -0.00001 -3.14098 D97 -0.00003 -0.00000 0.00004 -0.00006 -0.00001 -0.00004 D98 -3.13548 0.00000 -0.00002 0.00004 0.00002 -3.13546 D99 3.13960 -0.00000 0.00005 -0.00008 -0.00002 3.13957 D100 0.00415 0.00000 -0.00001 0.00002 0.00001 0.00415 D101 -3.12474 -0.00000 0.00002 -0.00015 -0.00013 -3.12487 D102 0.01462 -0.00000 -0.00004 -0.00005 -0.00009 0.01453 D103 -0.00590 0.00000 0.00002 0.00001 0.00004 -0.00587 D104 3.13346 0.00000 -0.00004 0.00012 0.00008 3.13354 D105 0.00858 -0.00000 0.00014 -0.00005 0.00009 0.00867 D106 3.12422 0.00000 -0.00003 0.00020 0.00016 3.12438 D107 -3.10985 -0.00000 0.00013 -0.00021 -0.00008 -3.10993 D108 0.00579 -0.00000 -0.00004 0.00003 -0.00001 0.00578 D109 -3.14110 -0.00000 -0.00003 -0.00002 -0.00005 -3.14115 D110 0.00129 -0.00000 0.00001 -0.00006 -0.00004 0.00124 D111 0.00274 -0.00000 0.00004 -0.00012 -0.00009 0.00265 D112 -3.13806 -0.00000 0.00008 -0.00016 -0.00009 -3.13814 D113 -3.13699 0.00000 0.00000 0.00002 0.00002 -3.13697 D114 0.00018 0.00000 0.00000 0.00005 0.00005 0.00023 D115 0.00380 -0.00000 -0.00004 0.00005 0.00002 0.00382 D116 3.14097 0.00000 -0.00004 0.00009 0.00005 3.14102 D117 -0.00398 0.00000 0.00002 -0.00001 0.00001 -0.00397 D118 3.13250 0.00000 -0.00003 0.00007 0.00004 3.13255 D119 -3.14110 -0.00000 0.00002 -0.00005 -0.00002 -3.14112 D120 -0.00461 0.00000 -0.00002 0.00003 0.00001 -0.00460 D121 3.11512 0.00000 -0.00015 0.00021 0.00006 3.11518 D122 -0.00083 0.00000 0.00002 -0.00003 -0.00001 -0.00084 D123 -0.02147 0.00000 -0.00011 0.00013 0.00002 -0.02145 D124 -3.13742 -0.00000 0.00006 -0.00011 -0.00005 -3.13747 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008079 0.000006 NO RMS Displacement 0.001550 0.000004 NO Predicted change in Energy=-9.551376D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891694 8.116529 6.733589 2 9 0 -1.791044 10.948058 2.995308 3 9 0 2.399140 9.332374 -0.053418 4 8 0 1.185202 8.322333 4.473347 5 7 0 1.085438 11.291839 4.952607 6 7 0 2.378227 11.061324 5.302004 7 7 0 2.197063 12.987702 4.102168 8 7 0 -0.465043 7.305749 6.528186 9 7 0 3.545707 3.963635 12.095334 10 6 0 2.992205 12.109827 4.769058 11 6 0 1.003507 12.431804 4.235735 12 6 0 0.042942 10.326071 5.220851 13 6 0 0.057404 9.133361 4.228534 14 6 0 -1.257404 8.306346 4.408799 15 6 0 -1.270753 7.083352 3.492889 16 6 0 -1.414307 7.883957 5.839900 17 6 0 -2.158936 7.387277 8.098537 18 6 0 -0.863767 7.019955 7.816977 19 6 0 2.793429 4.484967 11.367570 20 6 0 0.071195 6.371712 8.737679 21 6 0 -0.239390 6.212622 10.097980 22 6 0 0.646172 5.594668 10.962720 23 6 0 1.877374 5.119584 10.481678 24 6 0 2.200731 5.275519 9.125070 25 6 0 1.305249 5.894380 8.269014 26 6 0 0.176205 9.633280 2.798613 27 6 0 1.249212 9.244224 1.995253 28 6 0 1.352021 9.726108 0.699113 29 6 0 0.421967 10.595571 0.149948 30 6 0 -0.649016 10.996018 0.941981 31 6 0 -0.749386 10.512826 2.236221 32 1 0 4.059640 12.246446 4.876740 33 1 0 0.064062 12.811504 3.856815 34 1 0 1.018018 7.872137 5.321149 35 1 0 -2.098020 8.957545 4.149736 36 1 0 -2.716648 7.257600 9.014795 37 1 0 -1.180561 6.585347 10.489579 38 1 0 0.396649 5.479443 12.011989 39 1 0 3.150963 4.908643 8.751868 40 1 0 1.553340 6.009475 7.219538 41 1 0 1.997958 8.568886 2.389253 42 1 0 0.537275 10.950833 -0.867382 43 1 0 -1.402847 11.680508 0.570290 44 1 0 -0.911736 10.854137 5.178330 45 1 0 0.182199 9.948478 6.236535 46 1 0 -0.410217 6.443314 3.701590 47 1 0 -2.181418 6.499102 3.642234 48 1 0 -1.227660 7.386641 2.443658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817025 0.000000 3 F 8.691068 5.427965 0.000000 4 O 4.666061 4.235219 4.794312 0.000000 5 N 5.391852 3.496192 5.534041 3.009586 0.000000 6 N 6.204298 4.766183 5.627633 3.100331 1.358866 7 N 7.519851 4.614140 5.538155 4.788247 2.198843 8 N 2.566747 5.244609 7.458436 2.824733 4.557999 9 N 9.350667 12.652018 13.331547 9.092025 10.524925 10 C 7.377403 5.232147 5.596628 4.206877 2.082920 11 C 6.327200 3.398481 5.472759 4.120342 1.349125 12 C 3.972724 2.950155 5.861486 2.424559 1.446188 13 C 4.000804 2.868925 4.884510 1.410542 2.498031 14 C 2.848084 3.043250 5.859558 2.443511 3.833771 15 C 3.767896 3.931189 5.576963 2.920289 5.039224 16 C 1.742252 4.197898 7.167390 2.969358 4.318526 17 C 1.712257 6.233574 9.540116 5.019919 5.972305 18 C 2.547291 6.287952 8.828192 4.132109 5.500274 19 C 8.184293 11.527521 12.413372 8.052459 9.508023 20 C 3.979883 7.575335 9.563902 4.819799 6.289921 21 C 4.688145 8.676402 10.942833 6.173884 7.350407 22 C 6.063153 9.903457 11.764295 7.059934 8.292899 23 C 6.765638 10.172224 11.358173 6.843737 8.324333 24 C 6.302643 9.256671 10.037036 5.652690 7.406040 25 C 4.990972 7.933389 9.070792 4.507377 6.338725 26 C 5.215034 2.374321 3.628507 2.354016 2.866568 27 C 6.393014 3.625785 2.350991 2.644793 3.600763 28 C 7.550812 4.079771 1.348254 4.030293 4.540352 29 C 7.776267 3.621842 2.355045 4.943877 4.898012 30 C 6.845712 2.350038 3.612449 4.794110 4.379608 31 C 5.527932 1.360401 4.068062 3.680438 3.369302 32 H 8.296093 6.281410 5.962847 4.880961 3.124566 33 H 6.249409 2.766956 5.731218 4.667946 2.133858 34 H 4.164199 4.770918 5.738098 0.974369 3.440164 35 H 2.830816 2.321440 6.166964 3.359727 4.028391 36 H 2.443829 7.121127 10.616424 6.081352 6.872577 37 H 4.402267 8.693103 11.468008 6.693952 7.612087 38 H 6.754919 10.769972 12.822991 8.095367 9.170237 39 H 7.132859 9.697214 9.882697 5.815775 7.710121 40 H 4.943091 7.308805 8.040704 3.609211 5.767259 41 H 6.556415 4.514897 2.590464 2.250513 3.849409 42 H 8.807148 4.510149 2.597785 5.987671 5.855685 43 H 7.273573 2.562789 4.511967 5.762742 5.054437 44 H 3.719349 2.355332 6.375645 3.362170 2.056997 45 H 3.612744 3.924080 6.697606 2.599845 2.066139 46 H 4.260328 4.764267 5.508107 2.582961 5.225919 47 H 3.560483 4.512661 6.531981 3.917787 5.946407 48 H 4.658890 3.647658 4.814035 3.288930 5.186118 6 7 8 9 10 6 N 0.000000 7 N 2.276700 0.000000 8 N 4.867448 6.727330 0.000000 9 N 9.893914 12.130265 7.632102 0.000000 10 C 1.326785 1.359286 6.174647 10.970010 0.000000 11 C 2.214723 1.323420 5.804172 11.829875 2.083992 12 C 2.449640 3.602218 3.330093 10.000424 3.476212 13 C 3.202436 4.410221 2.983541 10.038968 4.214803 14 C 4.648175 5.826016 2.474032 10.050464 5.714493 15 C 5.693173 6.874469 3.148278 10.340840 6.713186 16 C 4.976776 6.489215 1.307350 8.893881 6.198550 17 C 6.473411 8.143123 2.311260 7.761357 7.740940 18 C 5.759191 7.666975 1.379001 6.862134 7.075672 19 C 8.956113 11.199922 6.480285 1.169337 10.085553 20 C 6.254496 8.353359 2.458014 5.398603 7.563611 21 C 7.305013 9.369514 3.740224 4.834700 8.580073 22 C 8.057794 10.204381 4.881361 3.514312 9.290459 23 C 7.898364 10.134478 5.088844 2.592959 9.096173 24 C 6.937066 9.203659 4.239338 3.514608 8.143036 25 C 6.054068 8.274851 2.855937 4.836130 7.329890 26 C 3.627006 4.127381 4.442783 11.398572 4.236247 27 C 3.938417 4.398993 5.219563 11.626270 4.352436 28 C 4.901276 4.788828 6.567949 12.957323 4.993673 29 C 5.530603 4.949071 7.231296 14.015441 5.498661 30 C 5.308320 4.696143 6.697583 13.836451 5.398664 31 C 4.413824 4.276487 5.365366 12.591339 4.792200 32 H 2.100599 2.149097 6.900038 10.998963 1.081517 33 H 3.241459 2.154283 6.142435 12.580931 3.146197 34 H 3.467196 5.389348 1.994292 8.219196 4.707466 35 H 5.078424 5.890006 3.324465 10.950950 6.019205 36 H 7.362804 9.006250 3.354887 7.717320 8.611701 37 H 7.720769 9.653886 4.089447 5.638212 8.980880 38 H 8.950304 11.053539 5.843800 3.495882 10.156720 39 H 7.096067 9.370210 4.875077 3.496803 8.230737 40 H 5.466128 7.669944 2.496430 5.650520 6.729746 41 H 3.852398 4.743381 4.979222 10.854118 4.380669 42 H 6.439149 5.621402 8.305763 15.030090 6.256149 43 H 6.088434 5.209825 7.450806 14.726335 6.093476 44 H 3.298799 3.921079 3.822657 10.732789 4.121288 45 H 2.633308 4.225173 2.736421 9.025356 3.836802 46 H 5.626968 7.056019 2.955748 9.604847 6.695173 47 H 6.660260 7.841210 3.453309 10.520621 7.714683 48 H 5.888621 6.771357 4.155899 11.298533 6.747090 11 12 13 14 15 11 C 0.000000 12 C 2.515402 0.000000 13 C 3.431455 1.551598 0.000000 14 C 4.707554 2.535669 1.563704 0.000000 15 C 5.859182 3.902163 2.551023 1.528000 0.000000 16 C 5.394634 2.910449 2.514646 1.500360 2.483955 17 C 7.097149 4.665388 4.789352 3.907891 4.700343 18 C 6.752786 4.300279 4.265205 3.664073 4.343661 19 C 10.826778 8.914362 8.947584 8.912726 9.234705 20 C 7.606669 5.292054 5.287654 4.924143 5.460318 21 C 8.636488 6.386436 6.562714 6.147098 6.741595 22 C 9.598252 7.464525 7.630089 7.343751 7.854244 23 C 9.656293 7.625546 7.650131 7.540699 7.912664 24 C 8.749363 6.738476 6.591879 6.586943 6.858638 25 C 7.687411 5.524907 5.326687 5.223603 5.555250 26 C 3.252919 2.522886 1.519443 2.531539 3.012946 27 C 3.903946 3.609703 2.533819 3.603879 3.641773 28 C 4.466536 4.745498 3.805810 4.752535 4.654922 29 C 4.517034 5.092185 4.348083 5.118461 5.135781 30 C 3.954887 4.385927 3.843169 4.429818 4.711968 31 C 3.279202 3.093651 2.554044 3.137950 3.689489 32 H 3.128130 4.465436 5.111688 6.634329 7.548886 33 H 1.081808 2.835210 3.696884 4.727304 5.892869 34 H 4.687098 2.642465 1.925428 2.489671 3.033676 35 H 4.658040 2.757511 2.164018 1.094445 2.151376 36 H 7.965635 5.605788 5.841416 4.944134 5.710728 37 H 8.835257 6.576433 6.872090 6.320097 7.014970 38 H 10.448623 8.350717 8.605137 8.278633 8.827673 39 H 9.033547 7.174706 6.919458 7.059769 7.206787 40 H 7.102936 4.990897 4.576308 4.590877 4.797564 41 H 4.395516 3.863642 2.732642 3.839905 3.756234 42 H 5.334084 6.140136 5.431559 6.168652 6.102323 43 H 4.448648 5.054950 4.690739 5.112755 5.449117 44 H 2.654369 1.091821 2.191442 2.683823 4.145893 45 H 3.293122 1.092513 2.170728 2.847749 4.224644 46 H 6.176240 4.193961 2.780773 2.165354 1.092578 47 H 6.759655 4.699521 3.506479 2.169690 1.092228 48 H 5.800285 4.238806 2.808595 2.169913 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429528 0.000000 18 C 2.226753 1.375378 0.000000 19 C 7.733907 6.605748 5.692799 0.000000 20 C 3.590365 2.532461 1.463579 4.229267 0.000000 21 C 4.722821 3.010356 2.498921 3.714114 1.404348 22 C 5.977433 4.391540 3.769225 2.450725 2.425944 23 C 6.326376 5.207072 4.269180 1.423623 2.805645 24 C 5.537580 4.951766 3.761025 2.450525 2.426239 25 C 4.153913 3.776027 2.485133 3.715129 1.403703 26 C 3.852179 6.211812 5.752825 10.333539 6.776530 27 C 4.870931 7.232827 6.580618 10.624287 7.422894 28 C 6.121583 8.517536 7.930762 11.973438 8.804035 29 C 6.565082 8.951775 8.556955 12.992243 9.576698 30 C 5.853221 8.155927 7.944858 12.764683 9.092624 31 C 4.509941 6.791364 6.584684 11.500790 7.751847 32 H 7.065627 8.524212 7.758940 10.196800 8.082515 33 H 5.513521 7.235755 7.077132 11.540889 8.080458 34 H 2.487055 4.247588 3.239828 7.154315 3.849730 35 H 2.115823 4.249997 4.327389 9.799355 5.695721 36 H 3.488320 1.080458 2.219101 6.601818 2.938309 37 H 4.833274 2.705068 2.726177 4.579855 2.163721 38 H 6.867018 5.048361 4.643269 2.673727 3.409277 39 H 6.178490 5.896227 4.631384 2.673805 3.409655 40 H 3.771474 4.056103 2.687082 4.590002 2.152376 41 H 4.900983 7.160439 6.328416 9.895522 6.988741 42 H 7.629025 10.017793 9.634979 14.021117 10.650951 43 H 6.494822 8.699310 8.632835 13.636928 9.852022 44 H 3.084189 4.701301 4.654644 9.622956 5.807517 45 H 2.639772 3.937983 3.488279 7.937002 4.365924 46 H 2.766951 4.825166 4.180268 8.536143 5.059553 47 H 2.708509 4.544007 4.408625 9.406736 5.572616 48 H 3.437531 5.731049 5.398096 10.209069 6.506289 21 22 23 24 25 21 C 0.000000 22 C 1.383424 0.000000 23 C 2.413016 1.404623 0.000000 24 C 2.789069 2.428058 1.403303 0.000000 25 C 2.415017 2.789312 2.413197 1.384814 0.000000 26 C 8.071827 9.120521 9.071765 7.944359 6.721562 27 C 8.778425 9.700432 9.456567 8.215248 7.112290 28 C 10.159522 11.086418 10.825648 9.566860 8.484558 29 C 10.890867 11.915341 11.783433 10.583939 9.423408 30 C 10.338326 11.457194 11.485684 10.383068 9.139544 31 C 8.975472 10.113735 10.196788 9.142692 7.870588 32 H 9.063666 9.640388 9.325759 8.372435 7.709924 33 H 9.087875 10.144726 10.312252 9.439858 8.297870 34 H 5.210871 6.095281 5.911523 4.755108 3.561451 35 H 6.809605 8.078136 8.403998 7.535948 6.159031 36 H 2.898634 4.227093 5.275216 5.302964 4.311637 37 H 1.085392 2.131259 3.391090 3.874360 3.404056 38 H 2.146049 1.084668 2.159606 3.410366 3.873963 39 H 3.873871 3.410641 2.158418 1.084813 2.147437 40 H 3.397143 3.873813 3.396831 2.142162 1.084526 41 H 8.365536 9.174837 8.797703 7.500574 6.496493 42 H 11.970506 12.986596 12.829672 11.611433 10.470493 43 H 11.046641 12.216322 12.330498 11.278028 10.004169 44 H 6.796960 7.971716 8.293958 7.509007 6.250323 45 H 5.389352 6.442651 6.649291 5.852747 4.672036 46 H 6.402828 7.386485 7.277014 6.131471 4.909737 47 H 6.747608 7.899543 8.071857 7.124737 5.824915 48 H 7.806641 8.904877 8.910138 7.800767 6.525124 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.408124 1.386637 0.000000 29 C 2.828750 2.432205 1.386560 0.000000 30 C 2.446451 2.789521 2.382394 1.390927 0.000000 31 C 1.395208 2.379456 2.719842 2.394045 1.385137 32 H 5.121359 5.021435 5.579953 6.188750 6.262375 33 H 3.351637 4.194696 4.598868 4.333511 3.507239 34 H 3.189587 3.605227 4.991191 5.874835 5.631584 35 H 2.730248 3.990983 4.939663 5.003176 4.067515 36 H 7.256265 8.303535 9.581136 9.978901 9.133520 37 H 8.383416 9.226429 10.589220 11.205265 10.530583 38 H 10.108870 10.734777 12.121389 12.918337 12.412537 39 H 8.161656 8.250198 9.554634 10.666846 10.606145 40 H 5.879885 6.152175 7.507985 8.502434 8.314066 41 H 2.149254 1.082561 2.147783 3.406712 3.871955 42 H 3.912267 3.407938 2.148876 1.083728 2.164052 43 H 3.413205 3.872907 3.380173 2.164191 1.083948 44 H 2.887415 4.170551 5.143971 5.208671 4.246858 45 H 3.452347 4.429782 5.664007 6.125583 5.460821 46 H 3.366771 3.675648 4.785091 5.527018 5.329125 47 H 4.011628 4.692277 5.617893 5.979526 5.464601 48 H 2.672867 3.128350 3.895035 4.275465 3.951893 31 32 33 34 35 31 C 0.000000 32 H 5.753653 0.000000 33 H 2.927788 4.162233 0.000000 34 H 4.428739 5.346358 5.239432 0.000000 35 H 2.810561 7.018703 4.428702 3.501430 0.000000 36 H 7.772752 9.377109 8.073596 5.288516 5.190502 37 H 9.150350 9.540006 9.181921 5.762139 6.831007 38 H 11.055043 10.493885 10.971626 7.132911 8.951848 39 H 9.437862 8.347794 9.795188 5.010148 8.070009 40 H 7.100434 7.118290 7.732623 2.712925 5.607783 41 H 3.369009 4.895158 4.888097 3.168873 4.475197 42 H 3.388170 6.861531 5.099418 6.928737 6.007449 43 H 2.136778 6.978866 3.772562 6.552475 4.550849 44 H 2.966287 5.171467 2.555361 3.554809 2.462181 45 H 4.145944 4.707892 3.724774 2.418205 3.245933 46 H 4.338579 7.418689 6.387713 2.589279 3.061188 47 H 4.487489 8.573609 6.703331 3.865278 2.511664 48 H 3.169354 7.582423 5.752799 3.682218 2.477089 36 37 38 39 40 36 H 0.000000 37 H 2.233042 0.000000 38 H 4.673075 2.455269 0.000000 39 H 6.325788 4.959141 4.305862 0.000000 40 H 4.797246 4.301048 4.958473 2.472299 0.000000 41 H 8.236795 8.924835 10.232590 7.430321 5.484517 42 H 11.040172 12.287757 13.994073 11.656303 9.531405 43 H 9.622777 11.153580 13.137879 11.555672 9.225625 44 H 5.559788 6.819398 8.791934 8.038943 5.806366 45 H 4.833515 5.590719 7.305760 6.367134 4.285098 46 H 5.849174 6.833037 8.404928 6.367301 4.052127 47 H 5.452174 6.920642 8.816969 7.554615 5.194734 48 H 6.738960 8.085860 9.890841 8.068849 5.695575 41 42 43 44 45 41 H 0.000000 42 H 4.291030 0.000000 43 H 4.955430 2.522578 0.000000 44 H 4.633319 6.217686 4.707240 0.000000 45 H 4.472341 7.183066 6.133403 1.771076 0.000000 46 H 3.469812 6.487756 6.182116 4.678424 4.366129 47 H 4.829198 6.895348 6.073711 4.789365 4.920903 48 H 3.435880 5.175079 4.688015 4.427388 4.789220 46 47 48 46 H 0.000000 47 H 1.773073 0.000000 48 H 1.772138 1.770301 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): 0.2417312 0.0696933 0.0646250 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 3124.8678486313 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.001684 0.000291 -0.000228 Rot= 1.000000 -0.000007 -0.000015 0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1276 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2779 2664. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959504 A.U. after 7 cycles NFock= 7 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 -0.000002167 -0.000017618 -0.000005469 2 9 -0.000003014 0.000002019 0.000010853 3 9 -0.000006413 0.000002196 -0.000000238 4 8 0.000005055 -0.000006320 0.000009521 5 7 0.000035635 -0.000023648 0.000017602 6 7 -0.000016771 0.000016312 0.000018306 7 7 -0.000009910 0.000011291 0.000020915 8 7 -0.000004069 -0.000012609 0.000002263 9 7 -0.000000505 0.000000578 -0.000002466 10 6 0.000002577 -0.000023719 -0.000030352 11 6 0.000000187 0.000021673 -0.000012797 12 6 -0.000003392 0.000013704 -0.000011459 13 6 -0.000006532 -0.000007933 -0.000006424 14 6 0.000004467 0.000009123 0.000007591 15 6 -0.000001804 -0.000001828 0.000001925 16 6 0.000006728 0.000017257 0.000005627 17 6 0.000005086 0.000011701 0.000008658 18 6 0.000001745 -0.000004415 -0.000007742 19 6 0.000006511 -0.000002742 -0.000004825 20 6 0.000000775 -0.000003245 -0.000001195 21 6 0.000002629 -0.000001716 0.000000149 22 6 0.000002014 -0.000000001 -0.000001918 23 6 0.000001243 -0.000000513 0.000001841 24 6 0.000002945 -0.000001079 -0.000000276 25 6 -0.000001058 0.000001888 0.000000066 26 6 -0.000012186 0.000004942 -0.000000830 27 6 0.000000957 0.000000545 -0.000006548 28 6 0.000003059 -0.000004038 0.000000994 29 6 -0.000007005 0.000003270 0.000002576 30 6 -0.000002707 0.000003393 -0.000003682 31 6 0.000007548 -0.000010420 -0.000000860 32 1 -0.000000865 -0.000000771 -0.000002187 33 1 -0.000001315 -0.000003756 -0.000001595 34 1 0.000000952 -0.000000887 -0.000000883 35 1 -0.000001043 0.000000396 0.000000356 36 1 0.000000590 0.000005547 0.000001654 37 1 0.000003176 -0.000000612 0.000001762 38 1 0.000003127 -0.000000432 0.000000177 39 1 0.000001002 -0.000000381 -0.000002722 40 1 0.000001602 -0.000000280 -0.000000972 41 1 -0.000003176 0.000002459 -0.000004510 42 1 -0.000001719 -0.000000126 -0.000000657 43 1 -0.000001642 0.000000573 0.000001543 44 1 -0.000003989 0.000000192 -0.000004134 45 1 -0.000002268 -0.000002389 -0.000001534 46 1 -0.000001305 0.000000901 0.000000356 47 1 -0.000001738 0.000000150 0.000000798 48 1 -0.000003019 0.000001367 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035635 RMS 0.000007843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022529 RMS 0.000004454 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 DE= -6.66D-08 DEPred=-9.55D-08 R= 6.98D-01 Trust test= 6.98D-01 RLast= 3.83D-03 DXMaxT set to 1.05D-01 ITU= 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00227 0.00369 0.00680 0.00838 Eigenvalues --- 0.01037 0.01127 0.01264 0.01483 0.01598 Eigenvalues --- 0.01681 0.01812 0.01875 0.02029 0.02047 Eigenvalues --- 0.02121 0.02130 0.02141 0.02157 0.02173 Eigenvalues --- 0.02178 0.02198 0.02208 0.02218 0.02229 Eigenvalues --- 0.02231 0.02238 0.02247 0.02256 0.02264 Eigenvalues --- 0.02340 0.02435 0.02531 0.02624 0.03471 Eigenvalues --- 0.04210 0.04441 0.04953 0.05070 0.05440 Eigenvalues --- 0.05581 0.05624 0.05830 0.06495 0.07041 Eigenvalues --- 0.07323 0.08047 0.08821 0.09568 0.12402 Eigenvalues --- 0.14441 0.15629 0.15721 0.15990 0.15991 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16019 0.16028 0.16132 0.16316 0.16522 Eigenvalues --- 0.18666 0.19170 0.19793 0.20788 0.22043 Eigenvalues --- 0.22454 0.22842 0.23314 0.23514 0.23703 Eigenvalues --- 0.23766 0.24484 0.24673 0.24718 0.24962 Eigenvalues --- 0.24969 0.25045 0.25257 0.25552 0.26113 Eigenvalues --- 0.29218 0.29653 0.29856 0.30262 0.30886 Eigenvalues --- 0.32738 0.33534 0.34035 0.34460 0.34532 Eigenvalues --- 0.34568 0.34648 0.34745 0.35218 0.35382 Eigenvalues --- 0.35394 0.35430 0.35469 0.35491 0.35529 Eigenvalues --- 0.35772 0.35944 0.36080 0.36648 0.37174 Eigenvalues --- 0.38052 0.38722 0.41436 0.41810 0.42294 Eigenvalues --- 0.42973 0.43642 0.45138 0.45230 0.45720 Eigenvalues --- 0.46594 0.46680 0.46893 0.47179 0.47513 Eigenvalues --- 0.47967 0.48927 0.49051 0.49867 0.51278 Eigenvalues --- 0.52545 0.53124 0.53585 0.55429 0.58156 Eigenvalues --- 0.62670 0.63460 1.22006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-5.57416540D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93065 0.12687 -0.05042 -0.04211 0.02842 RFO-DIIS coefs: -0.00817 0.01477 Iteration 1 RMS(Cart)= 0.00020917 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29238 -0.00000 -0.00001 -0.00002 -0.00003 3.29235 R2 3.23570 -0.00000 0.00000 -0.00001 -0.00001 3.23569 R3 2.57079 0.00001 0.00000 0.00002 0.00002 2.57080 R4 2.54783 -0.00000 -0.00001 -0.00001 -0.00002 2.54781 R5 2.66554 0.00001 -0.00001 0.00003 0.00002 2.66555 R6 1.84129 -0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56789 -0.00002 -0.00001 -0.00003 -0.00004 2.56785 R8 2.54948 0.00002 0.00000 0.00002 0.00003 2.54950 R9 2.73290 0.00000 -0.00001 -0.00000 -0.00001 2.73289 R10 2.50726 -0.00000 -0.00000 0.00000 0.00000 2.50726 R11 2.56868 0.00000 0.00000 0.00001 0.00001 2.56869 R12 2.50090 -0.00001 -0.00001 -0.00001 -0.00002 2.50088 R13 2.47053 0.00000 0.00000 0.00001 0.00001 2.47054 R14 2.60593 -0.00000 -0.00000 -0.00001 -0.00001 2.60592 R15 2.20973 -0.00000 -0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04433 R18 2.93210 0.00000 -0.00001 0.00003 0.00002 2.93211 R19 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 0.00000 2.06455 R21 2.95497 -0.00001 0.00001 -0.00005 -0.00004 2.95493 R22 2.87133 0.00000 -0.00001 0.00002 0.00002 2.87135 R23 2.88750 0.00000 -0.00001 0.00001 0.00000 2.88750 R24 2.83527 -0.00000 -0.00001 -0.00000 -0.00001 2.83526 R25 2.06820 0.00000 -0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00001 0.00001 2.59909 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76576 -0.00000 0.00000 -0.00000 0.00000 2.76576 R32 2.69026 -0.00000 0.00000 -0.00001 -0.00000 2.69026 R33 2.65383 0.00000 -0.00000 0.00000 0.00000 2.65383 R34 2.65261 -0.00000 -0.00000 -0.00000 -0.00001 2.65261 R35 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 0.00000 -0.00000 0.00000 2.05109 R37 2.65435 -0.00000 -0.00000 0.00000 -0.00000 2.65435 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65186 -0.00000 -0.00000 0.00000 -0.00000 2.65186 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63757 0.00001 -0.00000 0.00002 0.00001 2.63758 R44 2.63656 -0.00001 0.00000 -0.00002 -0.00001 2.63655 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00001 2.62036 R46 2.04574 -0.00000 0.00000 -0.00001 -0.00001 2.04574 R47 2.62022 0.00000 0.00000 0.00001 0.00001 2.62023 R48 2.62847 -0.00000 -0.00000 -0.00001 -0.00001 2.62846 R49 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R50 2.61753 0.00000 0.00000 0.00001 0.00001 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00001 0.00001 1.55996 A2 1.85406 0.00000 0.00002 0.00001 0.00003 1.85408 A3 1.91531 0.00000 0.00001 0.00001 0.00002 1.91533 A4 2.12331 0.00001 0.00002 0.00010 0.00012 2.12343 A5 2.23833 -0.00001 -0.00002 -0.00011 -0.00013 2.23820 A6 1.77513 -0.00000 -0.00001 -0.00000 -0.00001 1.77511 A7 1.77907 -0.00000 -0.00001 0.00000 -0.00001 1.77906 A8 1.95385 -0.00000 0.00000 -0.00001 -0.00001 1.95384 A9 2.02278 0.00000 0.00001 -0.00000 0.00001 2.02279 A10 2.11363 -0.00000 -0.00001 0.00000 -0.00001 2.11362 A11 2.14673 -0.00000 -0.00001 -0.00000 -0.00001 2.14672 A12 1.93241 -0.00000 0.00000 -0.00001 -0.00001 1.93240 A13 2.13581 -0.00000 -0.00000 -0.00004 -0.00005 2.13576 A14 2.21481 0.00001 0.00000 0.00005 0.00006 2.21486 A15 1.96925 0.00002 0.00000 0.00005 0.00006 1.96931 A16 1.87559 -0.00000 -0.00001 -0.00002 -0.00002 1.87557 A17 1.88742 -0.00001 -0.00000 0.00003 0.00002 1.88744 A18 1.93374 -0.00001 -0.00001 -0.00002 -0.00003 1.93371 A19 1.90467 -0.00001 0.00001 -0.00006 -0.00004 1.90463 A20 1.89106 0.00000 0.00001 0.00001 0.00002 1.89108 A21 1.91605 0.00000 -0.00000 -0.00000 -0.00000 1.91605 A22 1.92643 -0.00000 0.00000 -0.00000 -0.00000 1.92643 A23 1.86502 0.00001 -0.00003 0.00008 0.00005 1.86507 A24 1.90179 -0.00000 0.00001 -0.00006 -0.00005 1.90174 A25 1.92803 -0.00000 0.00000 0.00001 0.00001 1.92803 A26 1.92649 -0.00000 0.00002 -0.00002 0.00000 1.92649 A27 1.94073 0.00000 -0.00001 0.00000 -0.00000 1.94073 A28 1.92494 0.00000 -0.00001 0.00002 0.00001 1.92494 A29 1.87952 -0.00000 0.00001 -0.00001 -0.00000 1.87952 A30 1.92357 -0.00000 -0.00000 0.00000 -0.00000 1.92357 A31 1.90460 0.00000 0.00001 -0.00002 -0.00001 1.90459 A32 1.88911 -0.00000 0.00001 0.00000 0.00001 1.88912 A33 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93207 0.00000 -0.00000 0.00000 0.00000 1.93207 A35 1.93153 -0.00000 -0.00000 -0.00001 -0.00001 1.93152 A36 1.89359 0.00000 0.00000 0.00001 0.00001 1.89360 A37 1.89110 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0.00000 2.10002 A56 2.09094 0.00000 -0.00001 0.00000 -0.00000 2.09094 A57 2.09634 0.00000 0.00000 -0.00000 0.00000 2.09634 A58 2.09767 -0.00000 0.00000 -0.00000 0.00000 2.09768 A59 2.08917 -0.00000 -0.00001 0.00000 -0.00000 2.08916 A60 2.09239 -0.00000 0.00000 -0.00000 0.00000 2.09239 A61 2.09075 0.00000 -0.00001 0.00001 0.00000 2.09075 A62 2.10005 -0.00000 0.00000 -0.00001 -0.00001 2.10005 A63 2.11071 0.00000 0.00000 0.00000 0.00000 2.11071 A64 2.08072 0.00000 -0.00000 0.00001 0.00000 2.08072 A65 2.09174 -0.00000 0.00000 -0.00001 -0.00001 2.09173 A66 2.10606 0.00002 -0.00002 0.00005 0.00003 2.10608 A67 2.13516 -0.00002 0.00002 -0.00004 -0.00002 2.13515 A68 2.04173 -0.00000 0.00000 -0.00001 -0.00001 2.04173 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 -0.00001 -0.00001 2.10100 A72 2.06897 0.00000 0.00000 0.00001 0.00001 2.06898 A73 2.07488 -0.00000 -0.00000 -0.00001 -0.00001 2.07487 A74 2.13933 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-0.00001 -0.00000 3.14102 D117 -0.00397 -0.00000 0.00000 -0.00002 -0.00001 -0.00398 D118 3.13255 -0.00000 0.00001 -0.00003 -0.00002 3.13252 D119 -3.14112 0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D120 -0.00460 -0.00000 0.00000 -0.00002 -0.00002 -0.00462 D121 3.11518 -0.00000 0.00001 -0.00009 -0.00007 3.11511 D122 -0.00084 0.00000 -0.00000 0.00001 0.00001 -0.00083 D123 -0.02145 -0.00000 0.00001 -0.00007 -0.00006 -0.02151 D124 -3.13747 0.00000 -0.00001 0.00003 0.00002 -3.13745 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001511 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-2.767211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891565 8.116720 6.733576 2 9 0 -1.790997 10.948067 2.995291 3 9 0 2.399025 9.332333 -0.053615 4 8 0 1.185259 8.322381 4.473356 5 7 0 1.085425 11.291808 4.952757 6 7 0 2.378143 11.061379 5.302391 7 7 0 2.197033 12.987853 4.102669 8 7 0 -0.465042 7.305585 6.528102 9 7 0 3.545577 3.963398 12.095292 10 6 0 2.992156 12.109858 4.769435 11 6 0 1.003508 12.431846 4.235975 12 6 0 0.042827 10.326082 5.220733 13 6 0 0.057420 9.133338 4.228446 14 6 0 -1.257334 8.306282 4.408744 15 6 0 -1.270615 7.083235 3.492903 16 6 0 -1.414239 7.883967 5.839860 17 6 0 -2.158744 7.387741 8.098632 18 6 0 -0.863700 7.020046 7.816965 19 6 0 2.793387 4.484837 11.367517 20 6 0 0.071228 6.371747 8.737662 21 6 0 -0.239336 6.212692 10.097973 22 6 0 0.646202 5.594689 10.962700 23 6 0 1.877362 5.119518 10.481640 24 6 0 2.200703 5.275429 9.125026 25 6 0 1.305244 5.894343 8.268982 26 6 0 0.176193 9.633220 2.798501 27 6 0 1.249178 9.244165 1.995100 28 6 0 1.351936 9.726040 0.698956 29 6 0 0.421851 10.595496 0.149821 30 6 0 -0.649097 10.995953 0.941886 31 6 0 -0.749410 10.512758 2.236133 32 1 0 4.059568 12.246532 4.877275 33 1 0 0.064070 12.811443 3.856929 34 1 0 1.018034 7.872123 5.321118 35 1 0 -2.097975 8.957428 4.149624 36 1 0 -2.716391 7.258400 9.014978 37 1 0 -1.180471 6.585482 10.489597 38 1 0 0.396694 5.479491 12.011976 39 1 0 3.150906 4.908499 8.751805 40 1 0 1.553338 6.009429 7.219506 41 1 0 1.997937 8.568826 2.389065 42 1 0 0.537133 10.950743 -0.867517 43 1 0 -1.402934 11.680453 0.570227 44 1 0 -0.911809 10.854205 5.177953 45 1 0 0.181798 9.948458 6.236446 46 1 0 -0.409996 6.443303 3.701578 47 1 0 -2.181211 6.498899 3.642334 48 1 0 -1.227629 7.386488 2.443656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816903 0.000000 3 F 8.691031 5.427956 0.000000 4 O 4.665982 4.235210 4.794445 0.000000 5 N 5.391562 3.496232 5.534334 3.009533 0.000000 6 N 6.203961 4.766265 5.628218 3.100384 1.358845 7 N 7.519537 4.614260 5.538802 4.788291 2.198839 8 N 2.566744 5.244673 7.458524 2.824774 4.558029 9 N 9.350662 12.652062 13.331767 9.092071 10.524911 10 C 7.377071 5.232199 5.597166 4.206843 2.082892 11 C 6.326920 3.398552 5.473119 4.120326 1.349139 12 C 3.972484 2.949978 5.861566 2.424570 1.446184 13 C 4.000712 2.868896 4.884543 1.410550 2.498082 14 C 2.848068 3.043300 5.859555 2.443500 3.833775 15 C 3.767961 3.931328 5.576961 2.920289 5.039264 16 C 1.742238 4.197884 7.167412 2.969332 4.318408 17 C 1.712254 6.233399 9.540117 5.019814 5.971842 18 C 2.547285 6.287907 8.828255 4.132073 5.500065 19 C 8.184294 11.527537 12.413541 8.052470 9.507951 20 C 3.979878 7.575316 9.564009 4.819786 6.289761 21 C 4.688156 8.676377 10.942936 6.173862 7.350214 22 C 6.063161 9.903444 11.764420 7.059920 8.292737 23 C 6.765639 10.172231 11.358325 6.843743 8.324234 24 C 6.302631 9.256681 10.037194 5.652705 7.405976 25 C 4.990956 7.933389 9.070930 4.507388 6.338635 26 C 5.214952 2.374318 3.628510 2.354072 2.866781 27 C 6.392968 3.625787 2.350991 2.644905 3.601026 28 C 7.550752 4.079771 1.348245 4.030402 4.540648 29 C 7.776174 3.621837 2.355033 4.943965 4.898303 30 C 6.845606 2.350042 3.612437 4.794177 4.379861 31 C 5.527823 1.360411 4.068045 3.680471 3.369509 32 H 8.295749 6.281479 5.963525 4.880959 3.124536 33 H 6.249104 2.766923 5.731367 4.667839 2.133845 34 H 4.164112 4.770908 5.738214 0.974370 3.440126 35 H 2.830792 2.321501 6.166911 3.359719 4.028447 36 H 2.443807 7.120859 10.616406 6.081222 6.871959 37 H 4.402297 8.693073 11.468099 6.693926 7.611858 38 H 6.754933 10.769955 12.823113 8.095347 9.170057 39 H 7.132839 9.697229 9.882867 5.815796 7.710098 40 H 4.943072 7.308811 8.040844 3.609233 5.767201 41 H 6.556402 4.514900 2.590463 2.250656 3.849653 42 H 8.807059 4.510154 2.597754 5.987761 5.855984 43 H 7.273451 2.562795 4.511955 5.762795 5.054656 44 H 3.719304 2.354951 6.375502 3.362185 2.056977 45 H 3.612196 3.923803 6.697804 2.599913 2.066153 46 H 4.260460 4.764337 5.508046 2.582908 5.225871 47 H 3.560579 4.512874 6.531995 3.917755 5.946435 48 H 4.658899 3.647813 4.814073 3.289013 5.186264 6 7 8 9 10 6 N 0.000000 7 N 2.276716 0.000000 8 N 4.867449 6.727373 0.000000 9 N 9.893824 12.130185 7.632096 0.000000 10 C 1.326787 1.359292 6.174639 10.969926 0.000000 11 C 2.214733 1.323410 5.804226 11.829860 2.083981 12 C 2.449700 3.602179 3.330247 10.000628 3.476215 13 C 3.202570 4.410335 2.983632 10.039063 4.214857 14 C 4.648210 5.826100 2.474025 10.050454 5.714495 15 C 5.693269 6.874657 3.148145 10.340706 6.713248 16 C 4.976643 6.489127 1.307356 8.893879 6.198410 17 C 6.472861 8.142590 2.311264 7.761359 7.740395 18 C 5.758906 7.666733 1.378996 6.862136 7.075398 19 C 8.955953 11.199774 6.480272 1.169335 10.085393 20 C 6.254246 8.353147 2.458006 5.398605 7.563370 21 C 7.304695 9.369224 3.740232 4.834685 8.579768 22 C 8.057507 10.204116 4.881361 3.514293 9.290180 23 C 7.898172 10.134306 5.088832 2.592958 9.095983 24 C 6.936948 9.203563 4.239309 3.514626 8.142911 25 C 6.053928 8.274741 2.855903 4.836144 7.329743 26 C 3.627353 4.127737 4.442858 11.398683 4.236504 27 C 3.938909 4.399486 5.219650 11.626428 4.352827 28 C 4.901821 4.789455 6.568025 12.957492 4.994168 29 C 5.531103 4.949712 7.231359 14.015586 5.499145 30 C 5.308716 4.696666 6.697649 13.836567 5.399041 31 C 4.414127 4.276866 5.365429 12.591428 4.792460 32 H 2.100595 2.149095 6.900020 10.998831 1.081516 33 H 3.241452 2.154307 6.142442 12.580915 3.146200 34 H 3.467217 5.389373 1.994315 8.219249 4.707431 35 H 5.078495 5.890130 3.324487 10.950966 6.019254 36 H 7.362080 9.005507 3.354900 7.717358 8.610969 37 H 7.720395 9.653535 4.089478 5.638184 8.980524 38 H 8.949980 11.053228 5.843807 3.495847 10.156406 39 H 7.096024 9.370182 4.875034 3.496840 8.230677 40 H 5.466062 7.669903 2.496380 5.650536 6.729657 41 H 3.852901 4.743826 4.979324 10.854308 4.381044 42 H 6.439668 5.622085 8.305824 15.030242 6.256670 43 H 6.088774 5.210298 7.450865 14.726433 6.093813 44 H 3.298816 3.920917 3.822985 10.733178 4.121225 45 H 2.633435 4.225175 2.736466 9.025632 3.836911 46 H 5.626984 7.056104 2.955638 9.604734 6.695133 47 H 6.660309 7.841393 3.453061 10.520331 7.714723 48 H 5.888869 6.771701 4.155813 11.298457 6.747301 11 12 13 14 15 11 C 0.000000 12 C 2.515333 0.000000 13 C 3.431515 1.551607 0.000000 14 C 4.707604 2.535614 1.563683 0.000000 15 C 5.859303 3.902125 2.551004 1.528000 0.000000 16 C 5.394548 2.910375 2.514629 1.500354 2.483950 17 C 7.096687 4.665090 4.789241 3.907881 4.700451 18 C 6.752595 4.300242 4.265200 3.664058 4.343626 19 C 10.826704 8.914520 8.947648 8.912705 9.234573 20 C 7.606519 5.292103 5.287683 4.924127 5.460243 21 C 8.636293 6.386474 6.562741 6.147094 6.741538 22 C 9.598084 7.464604 7.630129 7.343740 7.854160 23 C 9.656195 7.625678 7.650187 7.540680 7.912547 24 C 8.749309 6.738622 6.591935 6.586912 6.858500 25 C 7.687336 5.525018 5.326733 5.223571 5.555129 26 C 3.253166 2.522905 1.519452 2.531530 3.012950 27 C 3.904252 3.609783 2.533852 3.603873 3.641756 28 C 4.466911 4.745554 3.805834 4.752528 4.654925 29 C 4.517428 5.092189 4.348091 5.118455 5.135816 30 C 3.955239 4.385889 3.843173 4.429829 4.712041 31 C 3.279481 3.093595 2.554034 3.137955 3.689546 32 H 3.128115 4.465456 5.111765 6.634345 7.548971 33 H 1.081810 2.835037 3.696826 4.727270 5.892899 34 H 4.687090 2.642540 1.925454 2.489622 3.033584 35 H 4.658137 2.757449 2.163998 1.094446 2.151373 36 H 7.964990 5.605377 5.841259 4.944118 5.710890 37 H 8.835017 6.576433 6.872114 6.320113 7.014956 38 H 10.448428 8.350787 8.605175 8.278629 8.827600 39 H 9.033537 7.174875 6.919515 7.059723 7.206621 40 H 7.102901 4.991014 4.576353 4.590837 4.797431 41 H 4.395781 3.863774 2.732692 3.839899 3.756178 42 H 5.334492 6.140141 5.431568 6.168648 6.102363 43 H 4.448962 5.054875 4.690736 5.112773 5.449216 44 H 2.654188 1.091822 2.191427 2.683837 4.145883 45 H 3.293070 1.092514 2.170704 2.847515 4.224457 46 H 6.176263 4.193906 2.780711 2.165353 1.092577 47 H 6.759786 4.699470 3.506460 2.169692 1.092228 48 H 5.800519 4.238801 2.808614 2.169902 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429523 0.000000 18 C 2.226746 1.375382 0.000000 19 C 7.733900 6.605760 5.692802 0.000000 20 C 3.590359 2.532465 1.463579 4.229269 0.000000 21 C 4.722826 3.010354 2.498929 3.714113 1.404348 22 C 5.977433 4.391542 3.769230 2.450725 2.425945 23 C 6.326369 5.207083 4.269183 1.423622 2.805648 24 C 5.537562 4.951780 3.761021 2.450526 2.426237 25 C 4.153894 3.776039 2.485125 3.715130 1.403699 26 C 3.852171 6.211723 5.752829 10.333615 6.776567 27 C 4.870945 7.232797 6.580659 10.624405 7.422970 28 C 6.121589 8.517495 7.930794 11.973562 8.804106 29 C 6.565071 8.951690 8.556960 12.992345 9.576742 30 C 5.853208 8.155810 7.944847 12.764761 9.092649 31 C 4.509921 6.791234 6.584663 11.500845 7.751858 32 H 7.065487 8.523638 7.758640 10.196586 8.082236 33 H 5.513386 7.235295 7.076928 11.540818 8.080302 34 H 2.487004 4.247486 3.239786 7.154337 3.849720 35 H 2.115824 4.249974 4.327386 9.799361 5.695724 36 H 3.488310 1.080458 2.219124 6.601874 2.938345 37 H 4.833297 2.705060 2.726197 4.579847 2.163726 38 H 6.867023 5.048360 4.643277 2.673725 3.409279 39 H 6.178462 5.896241 4.631374 2.673810 3.409650 40 H 3.771449 4.056126 2.687076 4.590000 2.152376 41 H 4.901017 7.160455 6.328490 9.895672 6.988852 42 H 7.629016 10.017713 9.634986 14.021223 10.650997 43 H 6.494803 8.699168 8.632808 13.636989 9.852031 44 H 3.084294 4.701233 4.654833 9.623307 5.807781 45 H 2.639458 3.937404 3.488080 7.937219 4.365910 46 H 2.766996 4.825367 4.180298 8.536034 5.059529 47 H 2.708464 4.544132 4.408511 9.406462 5.572433 48 H 3.437515 5.731120 5.398072 10.208989 6.506246 21 22 23 24 25 21 C 0.000000 22 C 1.383423 0.000000 23 C 2.413015 1.404622 0.000000 24 C 2.789064 2.428053 1.403302 0.000000 25 C 2.415011 2.789308 2.413198 1.384815 0.000000 26 C 8.071862 9.120569 9.071830 7.944426 6.721616 27 C 8.778499 9.700520 9.456674 8.215358 7.112387 28 C 10.159590 11.086503 10.825757 9.566975 8.484656 29 C 10.890907 11.915399 11.783519 10.584032 9.423481 30 C 10.338346 11.457232 11.485747 10.383137 9.139596 31 C 8.975482 10.113758 10.196831 9.142737 7.870619 32 H 9.063304 9.640045 9.325517 8.372279 7.709753 33 H 9.087695 10.144574 10.312155 9.439785 8.297771 34 H 5.210857 6.095278 5.911537 4.755128 3.561462 35 H 6.809623 8.078151 8.404004 7.535939 6.159018 36 H 2.898652 4.227125 5.275271 5.303027 4.311694 37 H 1.085392 2.131251 3.391085 3.874355 3.404054 38 H 2.146049 1.084668 2.159604 3.410362 3.873960 39 H 3.873865 3.410638 2.158418 1.084813 2.147434 40 H 3.397141 3.873810 3.396830 2.142159 1.084526 41 H 8.365645 9.174960 8.797843 7.500717 6.496623 42 H 11.970547 12.986656 12.829761 11.611528 10.470569 43 H 11.046643 12.216341 12.330544 11.278082 10.004206 44 H 6.797239 7.972027 8.294288 7.509318 6.250602 45 H 5.389312 6.442705 6.649456 5.852954 4.672171 46 H 6.402825 7.386446 7.276926 6.131351 4.909642 47 H 6.747448 7.899342 8.071605 7.124462 5.824666 48 H 7.806605 8.904824 8.910068 7.800688 6.525057 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408127 1.386634 0.000000 29 C 2.828750 2.432205 1.386563 0.000000 30 C 2.446459 2.789529 2.382399 1.390922 0.000000 31 C 1.395201 2.379450 2.719833 2.394033 1.385140 32 H 5.121650 5.021895 5.580547 6.189323 6.262808 33 H 3.351707 4.194801 4.599032 4.333713 3.507433 34 H 3.189632 3.605318 4.991280 5.874904 5.631635 35 H 2.730214 3.990943 4.939611 5.003120 4.067482 36 H 7.256128 8.303474 9.581062 9.978766 9.133336 37 H 8.383448 9.226498 10.589279 11.205293 10.530593 38 H 10.108917 10.734864 12.121472 12.918392 12.412571 39 H 8.161724 8.250311 9.554757 10.666949 10.606222 40 H 5.879938 6.152271 7.508084 8.502512 8.314123 41 H 2.149262 1.082557 2.147774 3.406706 3.871959 42 H 3.912267 3.407932 2.148869 1.083729 2.164054 43 H 3.413211 3.872914 3.380178 2.164189 1.083947 44 H 2.887273 4.170449 5.143803 5.208424 4.246571 45 H 3.452372 4.429937 5.664141 6.125625 5.460769 46 H 3.366710 3.675562 4.785029 5.526993 5.329136 47 H 4.011655 4.692274 5.617921 5.979605 5.464731 48 H 2.672908 3.128377 3.895078 4.275534 3.951993 31 32 33 34 35 31 C 0.000000 32 H 5.753944 0.000000 33 H 2.927914 4.162238 0.000000 34 H 4.428763 5.346342 5.239348 0.000000 35 H 2.810539 7.018762 4.428718 3.501400 0.000000 36 H 7.772555 9.376335 8.072962 5.288402 5.190453 37 H 9.150354 9.539584 9.181708 5.762122 6.831046 38 H 11.055064 10.493496 10.971460 7.132905 8.951871 39 H 9.437912 8.347717 9.795146 5.010172 8.069985 40 H 7.100467 7.118194 7.732543 2.712942 5.607759 41 H 3.369003 4.895614 4.888176 3.168997 4.475163 42 H 3.388166 6.862161 5.099645 6.928807 6.007396 43 H 2.136784 6.979257 3.772751 6.552513 4.550828 44 H 2.966018 5.171419 2.555039 3.554941 2.462156 45 H 4.145852 4.708034 3.724600 2.418322 3.245664 46 H 4.338571 7.418674 6.387650 2.589152 3.061183 47 H 4.487596 8.573662 6.703398 3.865130 2.511699 48 H 3.169436 7.582676 5.752909 3.682205 2.477031 36 37 38 39 40 36 H 0.000000 37 H 2.233017 0.000000 38 H 4.673094 2.455260 0.000000 39 H 6.325857 4.959135 4.305860 0.000000 40 H 4.797315 4.301051 4.958471 2.472289 0.000000 41 H 8.236798 8.924940 10.232712 7.430464 5.484646 42 H 11.040042 12.287787 13.994130 11.656410 9.531485 43 H 9.622554 11.153570 13.137892 11.555736 9.225669 44 H 5.559595 6.819658 8.792247 8.039247 5.806612 45 H 4.832820 5.590588 7.305791 6.367403 4.285263 46 H 5.849450 6.833084 8.404903 6.367137 4.052004 47 H 5.452390 6.920547 8.816784 7.554306 5.194477 48 H 6.739073 8.085852 9.890794 8.068751 5.695508 41 42 43 44 45 41 H 0.000000 42 H 4.291014 0.000000 43 H 4.955433 2.522587 0.000000 44 H 4.633301 6.217432 4.706913 0.000000 45 H 4.472593 7.183115 6.133288 1.771091 0.000000 46 H 3.469680 6.487735 6.182154 4.678414 4.365992 47 H 4.829136 6.895439 6.073883 4.789383 4.920639 48 H 3.435867 5.175149 4.688135 4.427323 4.789096 46 47 48 46 H 0.000000 47 H 1.773077 0.000000 48 H 1.772143 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): 0.2417277 0.0696922 0.0646259 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 3124.8587838095 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000154 0.000078 -0.000092 Rot= 1.000000 -0.000003 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2057 1015. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959506 A.U. after 6 cycles NFock= 6 Conv=0.49D-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 0.000002420 0.000006162 0.000003006 2 9 -0.000004625 -0.000002595 0.000002102 3 9 -0.000001953 -0.000001005 -0.000002255 4 8 0.000003607 0.000000173 -0.000001206 5 7 0.000006150 -0.000004391 0.000010001 6 7 -0.000007144 -0.000005175 -0.000015949 7 7 0.000002703 -0.000009135 -0.000008146 8 7 -0.000003019 0.000003510 0.000002190 9 7 0.000003686 0.000001555 -0.000001393 10 6 0.000001752 0.000007379 0.000012228 11 6 -0.000003480 0.000010550 -0.000001186 12 6 0.000000963 0.000003501 -0.000005603 13 6 0.000002681 0.000001191 0.000000773 14 6 -0.000005692 -0.000000370 0.000001050 15 6 -0.000002704 0.000000068 -0.000000819 16 6 0.000003802 -0.000005414 0.000000054 17 6 0.000000007 -0.000004836 0.000000856 18 6 0.000002152 0.000001972 0.000001364 19 6 0.000000337 -0.000005797 -0.000004750 20 6 0.000000394 0.000000283 -0.000000153 21 6 0.000001607 -0.000001132 0.000000722 22 6 0.000002048 0.000000357 -0.000000182 23 6 0.000004056 0.000001156 0.000000147 24 6 0.000002724 -0.000000861 -0.000001386 25 6 0.000002164 -0.000000518 -0.000000638 26 6 -0.000001646 0.000001433 0.000004530 27 6 -0.000004021 -0.000001033 -0.000001967 28 6 -0.000002930 0.000000581 0.000001830 29 6 -0.000003717 0.000001272 -0.000000823 30 6 -0.000002662 0.000001011 -0.000000312 31 6 0.000002231 0.000001453 0.000003381 32 1 0.000000505 -0.000000741 -0.000002015 33 1 0.000001579 0.000001027 0.000000433 34 1 -0.000000654 0.000000645 -0.000001327 35 1 -0.000000864 0.000000249 0.000001596 36 1 0.000001432 0.000000715 0.000001111 37 1 0.000002785 -0.000001538 0.000000999 38 1 0.000002894 -0.000000324 -0.000000296 39 1 0.000001362 -0.000000547 -0.000002438 40 1 0.000000804 -0.000000731 -0.000000719 41 1 -0.000000992 0.000000261 -0.000001067 42 1 -0.000002520 0.000000442 0.000000063 43 1 -0.000002040 0.000000648 0.000001813 44 1 -0.000000235 -0.000002345 0.000002413 45 1 -0.000001078 0.000000358 0.000000526 46 1 -0.000001560 0.000000243 0.000000367 47 1 -0.000001171 0.000000433 0.000000773 48 1 -0.000002137 -0.000000144 0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015949 RMS 0.000003326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010006 RMS 0.000001963 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 DE= -2.09D-08 DEPred=-2.77D-08 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.49D-03 DXMaxT set to 1.05D-01 ITU= 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00204 0.00227 0.00374 0.00651 0.00848 Eigenvalues --- 0.01034 0.01044 0.01263 0.01480 0.01598 Eigenvalues --- 0.01694 0.01816 0.01874 0.02038 0.02048 Eigenvalues --- 0.02121 0.02130 0.02135 0.02153 0.02174 Eigenvalues --- 0.02180 0.02202 0.02208 0.02218 0.02230 Eigenvalues --- 0.02235 0.02245 0.02254 0.02262 0.02270 Eigenvalues --- 0.02349 0.02434 0.02546 0.02690 0.03558 Eigenvalues --- 0.04428 0.04936 0.05020 0.05403 0.05576 Eigenvalues --- 0.05621 0.05740 0.06035 0.06539 0.07089 Eigenvalues --- 0.07264 0.07983 0.08785 0.09527 0.12501 Eigenvalues --- 0.14449 0.15649 0.15716 0.15985 0.15991 Eigenvalues --- 0.15998 0.16001 0.16002 0.16003 0.16007 Eigenvalues --- 0.16018 0.16024 0.16131 0.16371 0.16713 Eigenvalues --- 0.18657 0.19224 0.20477 0.21120 0.22044 Eigenvalues --- 0.22561 0.22912 0.23334 0.23458 0.23745 Eigenvalues --- 0.23851 0.24426 0.24646 0.24716 0.24962 Eigenvalues --- 0.24969 0.25055 0.25277 0.25526 0.26105 Eigenvalues --- 0.29194 0.29657 0.29802 0.30161 0.31047 Eigenvalues --- 0.32752 0.33553 0.34052 0.34456 0.34529 Eigenvalues --- 0.34560 0.34663 0.34736 0.35219 0.35370 Eigenvalues --- 0.35394 0.35426 0.35465 0.35492 0.35529 Eigenvalues --- 0.35769 0.35944 0.36090 0.36640 0.36944 Eigenvalues --- 0.38051 0.38718 0.41440 0.41831 0.42294 Eigenvalues --- 0.42995 0.43600 0.45122 0.45218 0.45723 Eigenvalues --- 0.46673 0.46720 0.46895 0.47174 0.47425 Eigenvalues --- 0.47964 0.48764 0.48950 0.49784 0.50672 Eigenvalues --- 0.52462 0.53134 0.53560 0.55394 0.57945 Eigenvalues --- 0.62609 0.63453 1.21987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.03649648D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.06649 -0.10745 0.14294 -0.11350 0.01152 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026534 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29235 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 0.00000 -0.00000 0.00000 -0.00000 3.23569 R3 2.57080 0.00000 0.00000 -0.00000 0.00000 2.57080 R4 2.54781 0.00000 -0.00000 0.00001 0.00000 2.54782 R5 2.66555 0.00000 -0.00001 0.00001 0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56785 -0.00001 -0.00001 -0.00001 -0.00001 2.56783 R8 2.54950 0.00001 0.00000 0.00001 0.00001 2.54952 R9 2.73289 0.00000 -0.00000 0.00001 0.00000 2.73289 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 0.00000 2.56869 R12 2.50088 0.00000 -0.00001 0.00001 0.00000 2.50088 R13 2.47054 -0.00000 0.00000 -0.00001 -0.00000 2.47054 R14 2.60592 0.00000 0.00000 0.00000 0.00000 2.60592 R15 2.20972 -0.00000 -0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R17 2.04433 -0.00000 0.00000 -0.00000 0.00000 2.04433 R18 2.93211 -0.00000 0.00000 -0.00001 -0.00001 2.93210 R19 2.06324 -0.00000 -0.00000 0.00000 -0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 0.00000 2.06455 R21 2.95493 0.00001 0.00000 0.00001 0.00001 2.95494 R22 2.87135 -0.00001 -0.00000 -0.00001 -0.00001 2.87133 R23 2.88750 0.00000 -0.00000 0.00001 0.00000 2.88751 R24 2.83526 0.00000 -0.00000 0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R27 2.06401 -0.00000 0.00000 -0.00000 0.00000 2.06401 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 0.00000 0.00000 2.59910 R30 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.76576 0.00000 0.00000 -0.00000 0.00000 2.76577 R32 2.69026 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65383 0.00000 -0.00000 0.00000 0.00000 2.65383 R34 2.65261 0.00000 -0.00000 0.00000 0.00000 2.65261 R35 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 0.00000 -0.00000 0.00000 -0.00000 2.65435 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R40 2.61692 -0.00000 0.00000 -0.00000 0.00000 2.61692 R41 2.05000 0.00000 -0.00000 0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R43 2.63758 -0.00000 -0.00000 0.00000 0.00000 2.63758 R44 2.63655 -0.00000 0.00001 -0.00001 0.00000 2.63655 R45 2.62036 -0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04574 0.00000 0.00000 -0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 -0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 -0.00000 0.00000 0.00000 1.55997 A2 1.85408 -0.00000 -0.00000 0.00000 -0.00000 1.85408 A3 1.91533 -0.00000 0.00001 -0.00001 -0.00000 1.91533 A4 2.12343 -0.00001 0.00001 -0.00003 -0.00002 2.12341 A5 2.23820 0.00001 -0.00001 0.00003 0.00002 2.23822 A6 1.77511 0.00000 -0.00001 0.00002 0.00001 1.77512 A7 1.77906 0.00000 -0.00001 0.00002 0.00001 1.77907 A8 1.95384 0.00000 0.00000 0.00000 0.00000 1.95384 A9 2.02279 -0.00000 0.00002 -0.00002 -0.00001 2.02279 A10 2.11362 0.00000 -0.00001 0.00001 0.00001 2.11363 A11 2.14672 0.00000 -0.00001 0.00001 0.00000 2.14672 A12 1.93240 -0.00000 0.00000 -0.00001 -0.00001 1.93239 A13 2.13576 0.00000 -0.00000 0.00001 0.00001 2.13577 A14 2.21486 0.00000 0.00000 -0.00000 0.00000 2.21486 A15 1.96931 -0.00000 0.00000 -0.00001 -0.00001 1.96930 A16 1.87557 0.00000 0.00000 0.00003 0.00004 1.87561 A17 1.88744 -0.00000 -0.00000 -0.00002 -0.00002 1.88743 A18 1.93371 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3.13118 -0.00000 0.00008 -0.00008 0.00000 3.13118 D26 -0.00528 0.00000 0.00001 0.00004 0.00005 -0.00522 D27 3.14121 0.00000 0.00000 0.00007 0.00007 3.14129 D28 0.00900 0.00000 -0.00001 0.00001 -0.00000 0.00900 D29 -3.13969 -0.00000 -0.00001 -0.00002 -0.00002 -3.13971 D30 1.22779 -0.00000 -0.00016 -0.00014 -0.00030 1.22749 D31 -2.94380 -0.00000 -0.00015 -0.00013 -0.00027 -2.94407 D32 -0.82465 -0.00000 -0.00009 -0.00019 -0.00028 -0.82494 D33 -2.95155 -0.00000 -0.00016 -0.00010 -0.00026 -2.95182 D34 -0.83996 0.00000 -0.00016 -0.00008 -0.00024 -0.84020 D35 1.27919 -0.00000 -0.00010 -0.00014 -0.00025 1.27894 D36 -0.87079 -0.00000 -0.00016 -0.00011 -0.00028 -0.87106 D37 1.24080 0.00000 -0.00016 -0.00009 -0.00025 1.24055 D38 -2.92323 -0.00000 -0.00010 -0.00016 -0.00026 -2.92349 D39 -0.99616 -0.00000 0.00003 -0.00009 -0.00006 -0.99622 D40 1.14325 0.00000 0.00004 -0.00009 -0.00004 1.14321 D41 -3.08193 0.00000 0.00003 -0.00008 -0.00005 -3.08198 D42 -3.10139 -0.00000 0.00002 -0.00010 -0.00008 -3.10147 D43 -0.96197 -0.00000 0.00004 -0.00010 -0.00007 -0.96204 D44 1.09602 -0.00000 0.00002 -0.00009 -0.00007 1.09595 D45 1.06171 0.00000 -0.00001 -0.00003 -0.00005 1.06167 D46 -3.08206 0.00000 0.00000 -0.00003 -0.00003 -3.08209 D47 -1.02406 0.00000 -0.00001 -0.00002 -0.00004 -1.02410 D48 0.02282 0.00000 0.00005 -0.00010 -0.00005 0.02277 D49 -3.09493 -0.00000 0.00008 -0.00012 -0.00005 -3.09497 D50 2.10638 -0.00000 0.00002 -0.00008 -0.00006 2.10632 D51 -1.01137 -0.00000 0.00005 -0.00010 -0.00006 -1.01142 D52 -2.07238 -0.00000 0.00005 -0.00012 -0.00007 -2.07245 D53 1.09305 -0.00000 0.00008 -0.00015 -0.00007 1.09299 D54 1.02192 0.00000 -0.00001 0.00002 0.00002 1.02193 D55 3.11825 0.00000 0.00000 0.00002 0.00002 3.11827 D56 -1.07096 0.00000 -0.00001 0.00002 0.00001 -1.07094 D57 -1.11829 -0.00000 -0.00003 0.00002 -0.00001 -1.11830 D58 0.97805 -0.00000 -0.00002 0.00001 -0.00001 0.97804 D59 3.07202 -0.00000 -0.00003 0.00002 -0.00001 3.07201 D60 3.09268 0.00000 -0.00000 0.00002 0.00001 3.09269 D61 -1.09417 0.00000 0.00000 0.00001 0.00001 -1.09415 D62 0.99981 0.00000 -0.00000 0.00001 0.00001 0.99982 D63 2.28016 -0.00000 0.00006 0.00002 0.00007 2.28023 D64 -0.86676 0.00000 0.00006 -0.00002 0.00005 -0.86671 D65 -1.85358 0.00000 0.00007 0.00001 0.00009 -1.85349 D66 1.28270 0.00000 0.00008 -0.00002 0.00006 1.28276 D67 0.22808 -0.00000 0.00006 0.00001 0.00007 0.22815 D68 -2.91884 0.00000 0.00007 -0.00002 0.00004 -2.91879 D69 -0.00859 -0.00000 0.00000 -0.00005 -0.00005 -0.00863 D70 3.14065 -0.00000 0.00000 -0.00003 -0.00003 3.14062 D71 3.11597 0.00000 0.00002 -0.00000 0.00002 3.11598 D72 -0.01798 0.00000 0.00002 0.00002 0.00004 -0.01794 D73 3.00499 0.00000 0.00002 0.00009 0.00010 3.00509 D74 -0.13668 0.00000 0.00001 0.00010 0.00010 -0.13658 D75 -0.14463 0.00000 0.00002 0.00006 0.00008 -0.14455 D76 2.99688 0.00000 0.00001 0.00007 0.00008 2.99696 D77 3.13741 0.00000 -0.00001 0.00002 0.00001 3.13742 D78 -0.01554 0.00000 -0.00001 0.00003 0.00001 -0.01552 D79 -0.00410 0.00000 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-0.00000 0.00001 0.00000 -0.00005 D98 -3.13548 -0.00000 0.00000 -0.00000 -0.00000 -3.13548 D99 3.13957 0.00000 -0.00000 0.00001 0.00000 3.13958 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.12486 0.00000 0.00001 0.00001 0.00002 -3.12484 D102 0.01456 -0.00000 0.00002 -0.00001 0.00001 0.01457 D103 -0.00587 0.00000 -0.00001 0.00003 0.00002 -0.00585 D104 3.13355 0.00000 -0.00000 0.00001 0.00001 3.13355 D105 0.00873 -0.00000 -0.00003 -0.00005 -0.00008 0.00865 D106 3.12437 0.00000 -0.00001 -0.00001 -0.00002 3.12435 D107 -3.10985 -0.00000 -0.00000 -0.00008 -0.00008 -3.10992 D108 0.00579 -0.00000 0.00001 -0.00003 -0.00002 0.00577 D109 -3.14116 0.00000 0.00000 -0.00000 0.00000 -3.14116 D110 0.00125 -0.00000 0.00000 -0.00001 -0.00001 0.00124 D111 0.00262 0.00000 -0.00001 0.00002 0.00002 0.00264 D112 -3.13816 0.00000 -0.00001 0.00002 0.00001 -3.13815 D113 -3.13695 -0.00000 0.00001 -0.00003 -0.00002 -3.13697 D114 0.00025 -0.00000 0.00000 -0.00001 -0.00001 0.00024 D115 0.00383 -0.00000 0.00001 -0.00002 -0.00001 0.00382 D116 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D117 -0.00398 0.00000 -0.00001 0.00002 0.00001 -0.00397 D118 3.13252 0.00000 -0.00000 0.00002 0.00002 3.13255 D119 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14112 D120 -0.00462 0.00000 0.00000 0.00001 0.00001 -0.00461 D121 3.11511 0.00000 0.00001 0.00005 0.00006 3.11517 D122 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D123 -0.02151 0.00000 0.00001 0.00004 0.00005 -0.02145 D124 -3.13745 -0.00000 -0.00001 0.00000 -0.00001 -3.13746 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001314 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-5.478723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891605 8.116625 6.733573 2 9 0 -1.791292 10.947853 2.995163 3 9 0 2.398965 9.332506 -0.053633 4 8 0 1.185225 8.322515 4.473330 5 7 0 1.085518 11.291768 4.952786 6 7 0 2.378105 11.061179 5.302775 7 7 0 2.197626 12.987494 4.102711 8 7 0 -0.465019 7.305676 6.528142 9 7 0 3.545680 3.963582 12.095334 10 6 0 2.992423 12.109507 4.769878 11 6 0 1.003969 12.431723 4.235814 12 6 0 0.042723 10.326214 5.220619 13 6 0 0.057344 9.133411 4.228410 14 6 0 -1.257384 8.306317 4.408765 15 6 0 -1.270680 7.083273 3.492917 16 6 0 -1.414243 7.883991 5.839883 17 6 0 -2.158797 7.387587 8.098603 18 6 0 -0.863703 7.020036 7.816975 19 6 0 2.793474 4.484950 11.367525 20 6 0 0.071244 6.371765 8.737673 21 6 0 -0.239406 6.212499 10.097940 22 6 0 0.646158 5.594530 10.962666 23 6 0 1.877429 5.119602 10.481650 24 6 0 2.200855 5.275722 9.125081 25 6 0 1.305371 5.894601 8.269039 26 6 0 0.176076 9.633255 2.798455 27 6 0 1.249103 9.244276 1.995072 28 6 0 1.351835 9.726140 0.698923 29 6 0 0.421681 10.595505 0.149761 30 6 0 -0.649322 10.995869 0.941800 31 6 0 -0.749608 10.512688 2.236056 32 1 0 4.059830 12.246021 4.877970 33 1 0 0.064699 12.811402 3.856434 34 1 0 1.018053 7.872312 5.321131 35 1 0 -2.098055 8.957438 4.149681 36 1 0 -2.716470 7.258163 9.014920 37 1 0 -1.180633 6.585087 10.489534 38 1 0 0.396579 5.479168 12.011907 39 1 0 3.151143 4.908980 8.751891 40 1 0 1.553534 6.009850 7.219597 41 1 0 1.997923 8.569015 2.389056 42 1 0 0.536949 10.950744 -0.867582 43 1 0 -1.403225 11.680279 0.570114 44 1 0 -0.911844 10.854445 5.177636 45 1 0 0.181458 9.948639 6.236383 46 1 0 -0.410044 6.443353 3.701558 47 1 0 -2.181261 6.498920 3.642375 48 1 0 -1.227739 7.386529 2.443669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816871 0.000000 3 F 8.691067 5.427960 0.000000 4 O 4.666008 4.235214 4.794438 0.000000 5 N 5.391684 3.496656 5.534264 3.009366 0.000000 6 N 6.203824 4.766737 5.628486 3.100197 1.358839 7 N 7.519779 4.615005 5.538472 4.787937 2.198840 8 N 2.566741 5.244654 7.458565 2.824804 4.557944 9 N 9.350663 12.652131 13.331830 9.092139 10.524767 10 C 7.377059 5.232876 5.597337 4.206568 2.082892 11 C 6.327272 3.399201 5.472707 4.120056 1.349146 12 C 3.972606 2.950034 5.861490 2.424575 1.446185 13 C 4.000749 2.868894 4.884539 1.410551 2.498073 14 C 2.848050 3.043196 5.859603 2.443516 3.833806 15 C 3.767899 3.931129 5.577038 2.920343 5.039278 16 C 1.742240 4.197838 7.167445 2.969344 4.318413 17 C 1.712253 6.233430 9.540170 5.019878 5.971966 18 C 2.547284 6.287928 8.828306 4.132133 5.500067 19 C 8.184296 11.527603 12.413592 8.052533 9.507827 20 C 3.979878 7.575358 9.564064 4.819855 6.289718 21 C 4.688158 8.676484 10.943028 6.173976 7.350307 22 C 6.063164 9.903551 11.764507 7.060027 8.292781 23 C 6.765642 10.172291 11.358378 6.843808 8.324128 24 C 6.302634 9.256685 10.037208 5.652720 7.405730 25 C 4.990957 7.933375 9.070943 4.507395 6.338397 26 C 5.214977 2.374321 3.628511 2.354066 2.866861 27 C 6.393000 3.625791 2.350990 2.644898 3.600980 28 C 7.550783 4.079773 1.348247 4.030393 4.540646 29 C 7.776200 3.621838 2.355034 4.943959 4.898419 30 C 6.845620 2.350042 3.612439 4.794172 4.380095 31 C 5.527832 1.360411 4.068048 3.680466 3.369758 32 H 8.295639 6.282183 5.963870 4.880674 3.124536 33 H 6.249688 2.767545 5.730631 4.667574 2.133857 34 H 4.164145 4.770901 5.738220 0.974369 3.439900 35 H 2.830757 2.321371 6.166985 3.359733 4.028549 36 H 2.443804 7.120902 10.616460 6.081292 6.872119 37 H 4.402304 8.693229 11.468225 6.694076 7.612087 38 H 6.754935 10.770096 12.823222 8.095476 9.170178 39 H 7.132839 9.697194 9.882843 5.815766 7.709733 40 H 4.943074 7.308733 8.040812 3.609162 5.766813 41 H 6.556445 4.514907 2.590460 2.250653 3.849490 42 H 8.807086 4.510157 2.597752 5.987754 5.856100 43 H 7.273454 2.562793 4.511956 5.762791 5.054958 44 H 3.719685 2.354855 6.375259 3.362204 2.057004 45 H 3.612090 3.923733 6.697854 2.600035 2.066141 46 H 4.260411 4.764175 5.508102 2.582976 5.225841 47 H 3.560485 4.512645 6.532086 3.917807 5.946463 48 H 4.658837 3.647570 4.814179 3.289071 5.186301 6 7 8 9 10 6 N 0.000000 7 N 2.276711 0.000000 8 N 4.867103 6.727217 0.000000 9 N 9.893330 12.129726 7.632099 0.000000 10 C 1.326785 1.359292 6.174318 10.969253 0.000000 11 C 2.214733 1.323411 5.804227 11.829698 2.083986 12 C 2.449680 3.602185 3.330326 10.000776 3.476210 13 C 3.202574 4.410279 2.983663 10.039129 4.214858 14 C 4.648150 5.826164 2.474041 10.050478 5.714501 15 C 5.693238 6.874651 3.148197 10.340763 6.713249 16 C 4.976435 6.489153 1.307354 8.893880 6.198274 17 C 6.472666 8.142759 2.311264 7.761361 7.740285 18 C 5.758590 7.666684 1.378996 6.862137 7.075113 19 C 8.955474 11.199366 6.480270 1.169335 10.084761 20 C 6.253858 8.352978 2.458007 5.398605 7.562960 21 C 7.304428 9.369229 3.740240 4.834675 8.579491 22 C 8.057187 10.204016 4.881366 3.514279 9.289807 23 C 7.897706 10.133958 5.088832 2.592956 9.095402 24 C 6.936351 9.203024 4.239304 3.514636 8.142174 25 C 6.053347 8.274269 2.855895 4.836151 7.329074 26 C 3.627604 4.127792 4.442881 11.398744 4.236760 27 C 3.939122 4.399263 5.219685 11.626491 4.352960 28 C 4.902143 4.789318 6.568059 12.957554 4.994461 29 C 5.531545 4.949889 7.231387 14.015651 5.499672 30 C 5.309206 4.697131 6.697664 13.836633 5.399692 31 C 4.414543 4.277295 5.365437 12.591491 4.793003 32 H 2.100597 2.149095 6.899590 10.997886 1.081516 33 H 3.241455 2.154307 6.142609 12.580963 3.146205 34 H 3.466836 5.388972 1.994356 8.219301 4.706999 35 H 5.078519 5.890367 3.324485 10.950970 6.019398 36 H 7.361905 9.005741 3.354900 7.717366 8.610888 37 H 7.720264 9.653753 4.089496 5.638166 8.980428 38 H 8.949735 11.053240 5.843815 3.495826 10.156121 39 H 7.095318 9.369442 4.875022 3.496863 8.229776 40 H 5.465350 7.669247 2.496364 5.650546 6.728845 41 H 3.852944 4.743358 4.979372 10.854372 4.380916 42 H 6.440136 5.622278 8.305853 15.030306 6.257239 43 H 6.089320 5.210968 7.450871 14.726500 6.094586 44 H 3.298812 3.920990 3.823256 10.733502 4.121256 45 H 2.633367 4.225177 2.736479 9.025864 3.836862 46 H 5.626899 7.055966 2.955706 9.604816 6.695028 47 H 6.660252 7.841438 3.453113 10.520376 7.714724 48 H 5.888943 6.771732 4.155863 11.298528 6.747410 11 12 13 14 15 11 C 0.000000 12 C 2.515353 0.000000 13 C 3.431474 1.551602 0.000000 14 C 4.707717 2.535620 1.563689 0.000000 15 C 5.859338 3.902134 2.551013 1.528003 0.000000 16 C 5.394687 2.910445 2.514649 1.500354 2.483951 17 C 7.097008 4.665298 4.789318 3.907878 4.700394 18 C 6.752722 4.300405 4.265264 3.664068 4.343629 19 C 10.826579 8.914676 8.947712 8.912723 9.234614 20 C 7.606563 5.292273 5.287753 4.924143 5.460263 21 C 8.636506 6.386745 6.562863 6.147118 6.741521 22 C 9.598217 7.464856 7.630241 7.343764 7.854156 23 C 9.656113 7.625838 7.650254 7.540699 7.912584 24 C 8.749047 6.738682 6.591949 6.586924 6.858577 25 C 7.687113 5.525065 5.326738 5.223581 5.555207 26 C 3.253126 2.522866 1.519445 2.531536 3.012937 27 C 3.903951 3.609723 2.533847 3.603909 3.641810 28 C 4.466631 4.745482 3.805826 4.752563 4.654968 29 C 4.517365 5.092124 4.348085 5.118472 5.135810 30 C 3.955449 4.385846 3.843166 4.429817 4.711973 31 C 3.279750 3.093570 2.554026 3.137925 3.689458 32 H 3.128120 4.465446 5.111767 6.634319 7.548952 33 H 1.081810 2.835073 3.696760 4.727448 5.892948 34 H 4.686826 2.642538 1.925453 2.489655 3.033686 35 H 4.658393 2.757424 2.164003 1.094445 2.151368 36 H 7.965378 5.605605 5.841342 4.944110 5.710816 37 H 8.835420 6.576785 6.872278 6.320148 7.014909 38 H 10.448663 8.351088 8.605312 8.278655 8.827577 39 H 9.033104 7.174858 6.919486 7.059727 7.206725 40 H 7.102495 4.990939 4.576289 4.590838 4.797559 41 H 4.395335 3.863716 2.732694 3.839956 3.756289 42 H 5.334422 6.140072 5.431561 6.168668 6.102361 43 H 4.449338 5.054845 4.690728 5.112743 5.449111 44 H 2.654274 1.091821 2.191418 2.683937 4.145936 45 H 3.293099 1.092514 2.170703 2.847398 4.224410 46 H 6.176200 4.193943 2.780727 2.165356 1.092577 47 H 6.759882 4.699483 3.506470 2.169697 1.092229 48 H 5.800541 4.238782 2.808618 2.169906 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226748 1.375382 0.000000 19 C 7.733899 6.605766 5.692803 0.000000 20 C 3.590360 2.532467 1.463580 4.229270 0.000000 21 C 4.722836 3.010356 2.498933 3.714113 1.404349 22 C 5.977440 4.391546 3.769233 2.450724 2.425946 23 C 6.326369 5.207090 4.269186 1.423621 2.805650 24 C 5.537556 4.951787 3.761022 2.450524 2.426240 25 C 4.153886 3.776044 2.485125 3.715129 1.403699 26 C 3.852184 6.211781 5.752877 10.333671 6.776622 27 C 4.870971 7.232853 6.580710 10.624459 7.423028 28 C 6.121615 8.517548 7.930843 11.973615 8.804161 29 C 6.565090 8.951742 8.557006 12.992402 9.576796 30 C 5.853213 8.155859 7.944887 12.764820 9.092699 31 C 4.509917 6.791283 6.584701 11.500903 7.751907 32 H 7.065270 8.523389 7.758211 10.195695 8.081646 33 H 5.513684 7.235862 7.077269 11.540906 8.080561 34 H 2.487026 4.247550 3.239848 7.154385 3.849786 35 H 2.115815 4.249954 4.327378 9.799361 5.695721 36 H 3.488312 1.080457 2.219127 6.601890 2.938353 37 H 4.833320 2.705062 2.726205 4.579844 2.163728 38 H 6.867032 5.048362 4.643279 2.673725 3.409279 39 H 6.178449 5.896248 4.631372 2.673812 3.409651 40 H 3.771434 4.056133 2.687075 4.589998 2.152376 41 H 4.901055 7.160518 6.328550 9.895726 6.988915 42 H 7.629037 10.017764 9.635031 14.021278 10.651050 43 H 6.494797 8.699209 8.632841 13.637050 9.852076 44 H 3.084570 4.701707 4.655225 9.623647 5.808162 45 H 2.639364 3.937467 3.488173 7.937452 4.366077 46 H 2.767000 4.825321 4.180315 8.536095 5.059568 47 H 2.708465 4.544029 4.408493 9.406488 5.572433 48 H 3.437517 5.731069 5.398079 10.209041 6.506274 21 22 23 24 25 21 C 0.000000 22 C 1.383423 0.000000 23 C 2.413016 1.404621 0.000000 24 C 2.789064 2.428052 1.403302 0.000000 25 C 2.415010 2.789306 2.413198 1.384815 0.000000 26 C 8.071968 9.120669 9.071888 7.944433 6.721616 27 C 8.778599 9.700615 9.456730 8.215369 7.112394 28 C 10.159687 11.086595 10.825811 9.566985 8.484663 29 C 10.891007 11.915496 11.783575 10.584041 9.423485 30 C 10.338450 11.457333 11.485805 10.383144 9.139594 31 C 8.975586 10.113859 10.196888 9.142741 7.870612 32 H 9.062830 9.639451 9.324696 8.371309 7.708886 33 H 9.088146 10.144943 10.312287 9.439719 8.297740 34 H 5.210959 6.095368 5.911590 4.755139 3.561468 35 H 6.809630 8.078157 8.404005 7.535932 6.159009 36 H 2.898654 4.227133 5.275286 5.303046 4.311710 37 H 1.085392 2.131248 3.391084 3.874355 3.404054 38 H 2.146048 1.084669 2.159604 3.410361 3.873958 39 H 3.873865 3.410638 2.158420 1.084812 2.147433 40 H 3.397140 3.873808 3.396828 2.142158 1.084526 41 H 8.365746 9.175054 8.797900 7.500733 6.496639 42 H 11.970646 12.986752 12.829816 11.611537 10.470573 43 H 11.046745 12.216442 12.330601 11.278086 10.004200 44 H 6.797737 7.972493 8.294639 7.509552 6.250829 45 H 5.389573 6.442978 6.649678 5.853093 4.672269 46 H 6.402821 7.386457 7.276984 6.131457 4.909752 47 H 6.747382 7.899296 8.071627 7.124551 5.824759 48 H 7.806601 8.904833 8.910116 7.800772 6.525138 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408126 1.386632 0.000000 29 C 2.828750 2.432205 1.386564 0.000000 30 C 2.446460 2.789530 2.382400 1.390922 0.000000 31 C 1.395201 2.379451 2.719834 2.394035 1.385142 32 H 5.121959 5.022127 5.580992 6.190015 6.263579 33 H 3.351468 4.194266 4.598416 4.333250 3.507288 34 H 3.189629 3.605321 4.991282 5.874904 5.631632 35 H 2.730240 3.991000 4.939673 5.003168 4.067496 36 H 7.256192 8.303535 9.581118 9.978822 9.133390 37 H 8.383596 9.226635 10.589413 11.205434 10.530741 38 H 10.109043 10.734981 12.121588 12.918516 12.412702 39 H 8.161690 8.250282 9.554728 10.666919 10.606190 40 H 5.879876 6.152223 7.508041 8.502464 8.314066 41 H 2.149265 1.082558 2.147771 3.406705 3.871960 42 H 3.912268 3.407930 2.148868 1.083729 2.164056 43 H 3.413211 3.872914 3.380179 2.164189 1.083946 44 H 2.887105 4.170258 5.143557 5.208153 4.246318 45 H 3.452367 4.429979 5.664163 6.125610 5.460722 46 H 3.366691 3.675600 4.785052 5.526970 5.329063 47 H 4.011645 4.692333 5.617973 5.979604 5.464658 48 H 2.672891 3.128451 3.895140 4.275526 3.951899 31 32 33 34 35 31 C 0.000000 32 H 5.754549 0.000000 33 H 2.927935 4.162242 0.000000 34 H 4.428757 5.345851 5.239163 0.000000 35 H 2.810528 7.018883 4.429055 3.501417 0.000000 36 H 7.772611 9.376104 8.073620 5.288471 5.190427 37 H 9.150504 9.539301 9.182367 5.762253 6.831065 38 H 11.055195 10.492986 10.971944 7.133012 8.951881 39 H 9.437876 8.346564 9.794892 5.010142 8.069971 40 H 7.100401 7.117202 7.732310 2.712873 5.607742 41 H 3.369005 4.895561 4.887576 3.169007 4.475232 42 H 3.388169 6.862930 5.099156 6.928807 6.007449 43 H 2.136785 6.980162 3.772816 6.552508 4.550819 44 H 2.965807 5.171443 2.555169 3.555026 2.462199 45 H 4.145799 4.707973 3.724674 2.418411 3.245456 46 H 4.338489 7.418536 6.387599 2.589286 3.061180 47 H 4.487504 8.573627 6.703550 3.865234 2.511691 48 H 3.169319 7.582800 5.752872 3.682303 2.477031 36 37 38 39 40 36 H 0.000000 37 H 2.233005 0.000000 38 H 4.673097 2.455255 0.000000 39 H 6.325878 4.959135 4.305861 0.000000 40 H 4.797334 4.301053 4.958468 2.472285 0.000000 41 H 8.236863 8.925073 10.232826 7.430440 5.484609 42 H 11.040097 12.287926 13.994252 11.656380 9.531440 43 H 9.622603 11.153718 13.138026 11.555702 9.225607 44 H 5.560097 6.820259 8.792772 8.039385 5.806703 45 H 4.832900 5.590892 7.306103 6.367494 4.285250 46 H 5.849388 6.833046 8.404892 6.367277 4.052180 47 H 5.452260 6.920424 8.816701 7.554442 5.194651 48 H 6.739002 8.085819 9.890785 8.068861 5.695631 41 42 43 44 45 41 H 0.000000 42 H 4.291011 0.000000 43 H 4.955434 2.522591 0.000000 44 H 4.633154 6.217149 4.706667 0.000000 45 H 4.472676 7.183098 6.133221 1.771084 0.000000 46 H 3.469785 6.487712 6.182051 4.678499 4.366034 47 H 4.829253 6.895442 6.073764 4.789472 4.920557 48 H 3.436008 5.175146 4.687995 4.427280 4.789042 46 47 48 46 H 0.000000 47 H 1.773077 0.000000 48 H 1.772143 1.770297 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): 0.2417238 0.0696935 0.0646249 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 3124.8504698056 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000066 -0.000030 0.000038 Rot= 1.000000 0.000001 -0.000002 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2261 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 1276 226. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 6 cycles NFock= 6 Conv=0.49D-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 -0.000000263 0.000001342 0.000001601 2 9 -0.000001456 0.000001385 0.000001075 3 9 -0.000002839 -0.000000247 -0.000001348 4 8 -0.000000960 -0.000000894 0.000000758 5 7 0.000001293 -0.000003921 0.000003523 6 7 -0.000004727 0.000000156 -0.000004095 7 7 -0.000001301 -0.000000679 0.000003210 8 7 -0.000001526 0.000000864 -0.000000498 9 7 0.000004294 -0.000000786 -0.000002106 10 6 0.000002967 0.000000105 -0.000002863 11 6 0.000000887 0.000001995 -0.000005601 12 6 0.000001443 0.000000798 -0.000000575 13 6 0.000001045 0.000000574 0.000000892 14 6 -0.000002257 0.000001616 0.000001410 15 6 -0.000002052 0.000000271 -0.000000141 16 6 0.000003256 -0.000001816 0.000001674 17 6 0.000001765 -0.000000194 0.000002034 18 6 0.000000986 0.000000148 0.000000775 19 6 0.000000147 -0.000001850 -0.000001938 20 6 0.000000716 0.000000358 -0.000000406 21 6 0.000001839 -0.000000989 0.000000766 22 6 0.000001802 0.000000118 -0.000000021 23 6 0.000004089 -0.000000562 -0.000001729 24 6 0.000001608 -0.000000518 -0.000001789 25 6 0.000002822 -0.000000480 -0.000000818 26 6 -0.000002091 0.000000665 0.000001038 27 6 -0.000002263 0.000000386 -0.000000647 28 6 -0.000002435 0.000000245 -0.000000384 29 6 -0.000003408 0.000001306 -0.000000214 30 6 -0.000001705 0.000000654 0.000000502 31 6 -0.000001014 -0.000000836 0.000000975 32 1 0.000000196 -0.000000508 -0.000001528 33 1 0.000000670 0.000000597 0.000001223 34 1 -0.000000433 0.000000546 -0.000001882 35 1 -0.000000394 0.000000039 0.000001463 36 1 0.000001720 0.000000861 0.000001644 37 1 0.000002705 -0.000001144 0.000000952 38 1 0.000002974 -0.000000460 -0.000000298 39 1 0.000001443 -0.000000705 -0.000002387 40 1 0.000000740 -0.000000783 -0.000000564 41 1 -0.000001532 0.000000335 -0.000000922 42 1 -0.000002879 0.000000564 0.000000156 43 1 -0.000002313 0.000000773 0.000001645 44 1 0.000000763 -0.000000678 0.000002211 45 1 -0.000000377 0.000000342 0.000001011 46 1 -0.000001019 0.000000132 0.000000394 47 1 -0.000000946 0.000000713 0.000001250 48 1 -0.000001981 0.000000161 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005601 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003808 RMS 0.000000746 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 DE= -5.20D-09 DEPred=-5.48D-09 R= 9.49D-01 Trust test= 9.49D-01 RLast= 9.59D-04 DXMaxT set to 1.05D-01 ITU= 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00208 0.00264 0.00377 0.00624 0.00808 Eigenvalues --- 0.00960 0.01038 0.01263 0.01489 0.01595 Eigenvalues --- 0.01695 0.01815 0.01874 0.02038 0.02046 Eigenvalues --- 0.02120 0.02121 0.02130 0.02148 0.02174 Eigenvalues --- 0.02178 0.02199 0.02208 0.02218 0.02230 Eigenvalues --- 0.02235 0.02242 0.02251 0.02258 0.02268 Eigenvalues --- 0.02349 0.02443 0.02646 0.02828 0.03685 Eigenvalues --- 0.04434 0.04937 0.05045 0.05364 0.05573 Eigenvalues --- 0.05625 0.05779 0.06157 0.06384 0.07060 Eigenvalues --- 0.07263 0.08175 0.08864 0.09569 0.12525 Eigenvalues --- 0.14597 0.15673 0.15714 0.15969 0.15991 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16017 0.16023 0.16134 0.16388 0.16723 Eigenvalues --- 0.18642 0.19278 0.20546 0.21160 0.22041 Eigenvalues --- 0.22530 0.22903 0.23375 0.23482 0.23722 Eigenvalues --- 0.23964 0.24346 0.24640 0.24732 0.24964 Eigenvalues --- 0.24966 0.25043 0.25328 0.25525 0.26130 Eigenvalues --- 0.29239 0.29639 0.29913 0.30400 0.31199 Eigenvalues --- 0.32864 0.33550 0.33950 0.34451 0.34520 Eigenvalues --- 0.34552 0.34631 0.34739 0.35217 0.35375 Eigenvalues --- 0.35395 0.35441 0.35483 0.35506 0.35531 Eigenvalues --- 0.35779 0.35947 0.36089 0.36638 0.37135 Eigenvalues --- 0.38108 0.38740 0.41438 0.41819 0.42296 Eigenvalues --- 0.43001 0.43658 0.45130 0.45234 0.45759 Eigenvalues --- 0.46566 0.46690 0.46892 0.47193 0.47331 Eigenvalues --- 0.47974 0.48494 0.48985 0.49930 0.50085 Eigenvalues --- 0.52461 0.53187 0.53581 0.55424 0.57712 Eigenvalues --- 0.62576 0.63550 1.22015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.18663484D-10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.92761 0.07239 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012424 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23569 0.00000 0.00000 0.00000 0.00000 3.23569 R3 2.57080 0.00000 -0.00000 0.00000 0.00000 2.57081 R4 2.54782 0.00000 -0.00000 0.00000 0.00000 2.54782 R5 2.66556 -0.00000 -0.00000 0.00000 0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56783 -0.00000 0.00000 -0.00001 -0.00001 2.56782 R8 2.54952 0.00000 -0.00000 0.00001 0.00001 2.54953 R9 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 -0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 -0.00000 -0.00000 -0.00000 -0.00000 2.50088 R13 2.47054 -0.00000 0.00000 -0.00000 -0.00000 2.47054 R14 2.60592 0.00000 -0.00000 0.00000 0.00000 2.60593 R15 2.20972 0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R17 2.04433 -0.00000 -0.00000 -0.00000 -0.00000 2.04432 R18 2.93210 -0.00000 0.00000 -0.00000 0.00000 2.93210 R19 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 0.00000 -0.00000 0.00000 0.00000 2.06455 R21 2.95494 0.00000 -0.00000 0.00000 0.00000 2.95495 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 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 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 2.76577 0.00000 -0.00000 0.00000 0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65383 0.00000 -0.00000 0.00000 0.00000 2.65384 R34 2.65261 0.00000 -0.00000 0.00000 0.00000 2.65261 R35 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R38 2.04973 0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R40 2.61692 -0.00000 -0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63758 0.00000 -0.00000 0.00000 0.00000 2.63759 R44 2.63655 0.00000 -0.00000 -0.00000 -0.00000 2.63655 R45 2.62035 0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04574 -0.00000 -0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 -0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 -0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 -0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 -0.00000 0.00000 0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55997 -0.00000 -0.00000 0.00000 0.00000 1.55997 A2 1.85408 -0.00000 0.00000 -0.00001 -0.00001 1.85407 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12341 -0.00000 0.00000 -0.00001 -0.00000 2.12340 A5 2.23822 0.00000 -0.00000 0.00000 0.00000 2.23823 A6 1.77512 0.00000 -0.00000 0.00001 0.00001 1.77513 A7 1.77907 0.00000 -0.00000 0.00001 0.00000 1.77907 A8 1.95384 0.00000 -0.00000 0.00000 0.00000 1.95384 A9 2.02279 -0.00000 0.00000 -0.00001 -0.00001 2.02278 A10 2.11363 0.00000 -0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 -0.00000 0.00000 0.00000 2.14672 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13577 0.00000 -0.00000 0.00000 -0.00000 2.13577 A14 2.21486 -0.00000 -0.00000 0.00000 0.00000 2.21487 A15 1.96930 -0.00000 0.00000 -0.00001 -0.00000 1.96929 A16 1.87561 0.00000 -0.00000 0.00001 0.00001 1.87561 A17 1.88743 0.00000 0.00000 0.00001 0.00001 1.88744 A18 1.93370 0.00000 0.00000 0.00000 0.00000 1.93371 A19 1.90463 0.00000 -0.00000 -0.00000 -0.00000 1.90463 A20 1.89107 -0.00000 0.00000 -0.00001 -0.00001 1.89106 A21 1.91606 -0.00000 -0.00000 0.00000 0.00000 1.91606 A22 1.92644 -0.00000 -0.00000 -0.00001 -0.00001 1.92643 A23 1.86506 0.00000 0.00000 0.00000 0.00000 1.86507 A24 1.90175 0.00000 -0.00000 0.00001 0.00001 1.90176 A25 1.92800 -0.00000 0.00000 -0.00001 -0.00001 1.92799 A26 1.92650 0.00000 -0.00000 0.00000 0.00000 1.92650 A27 1.94073 -0.00000 -0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 -0.00000 -0.00000 0.00000 0.00000 1.92496 A29 1.87952 0.00000 -0.00000 0.00000 0.00000 1.87952 A30 1.92357 0.00000 0.00000 0.00000 0.00000 1.92357 A31 1.90458 -0.00000 0.00000 -0.00000 -0.00000 1.90458 A32 1.88911 -0.00000 0.00000 -0.00000 -0.00000 1.88911 A33 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A34 1.93207 0.00000 -0.00000 0.00000 0.00000 1.93207 A35 1.93152 0.00000 -0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88866 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.14165 -0.00000 0.00000 -0.00001 -0.00001 2.14164 A41 2.15408 0.00000 -0.00000 0.00001 0.00001 2.15409 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10158 -0.00000 0.00000 -0.00001 -0.00000 2.10157 A44 2.24934 0.00000 -0.00000 0.00001 0.00001 2.24935 A45 1.99134 -0.00000 0.00000 -0.00000 -0.00000 1.99134 A46 2.08863 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 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A50 2.07066 -0.00000 0.00000 -0.00000 -0.00000 2.07066 A51 2.11122 0.00000 -0.00000 0.00000 0.00000 2.11122 A52 2.09712 0.00000 -0.00000 0.00000 0.00000 2.09712 A53 2.07479 -0.00000 0.00000 -0.00001 -0.00001 2.07479 A54 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A55 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A56 2.09094 0.00000 -0.00000 0.00000 0.00000 2.09094 A57 2.09634 -0.00000 -0.00000 -0.00000 -0.00000 2.09634 A58 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A59 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A60 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A61 2.09075 0.00000 -0.00000 0.00000 0.00000 2.09075 A62 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A64 2.08072 0.00000 -0.00000 0.00000 0.00000 2.08072 A65 2.09173 -0.00000 0.00000 -0.00000 -0.00000 2.09173 A66 2.10608 -0.00000 -0.00000 0.00000 0.00000 2.10609 A67 2.13514 0.00000 0.00000 -0.00000 0.00000 2.13514 A68 2.04173 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 A69 2.09225 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08993 -0.00000 -0.00000 0.00000 0.00000 2.08993 A71 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A73 2.07487 0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13933 -0.00000 -0.00000 -0.00000 -0.00000 2.13933 A75 2.06177 -0.00000 0.00000 -0.00000 -0.00000 2.06177 A76 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A77 2.12011 0.00000 -0.00000 0.00000 0.00000 2.12011 A78 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 A79 2.12002 0.00000 -0.00000 0.00000 0.00000 2.12003 A80 2.08323 -0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 0.00000 -0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14137 0.00000 0.00000 0.00000 0.00001 3.14138 A85 3.14173 -0.00000 0.00000 -0.00003 -0.00003 3.14170 D1 0.00033 -0.00000 0.00000 -0.00002 -0.00001 0.00031 D2 3.13704 0.00000 0.00001 -0.00001 -0.00001 3.13703 D3 0.00464 0.00000 -0.00000 0.00001 0.00001 0.00465 D4 -3.12163 -0.00000 -0.00000 -0.00002 -0.00002 -3.12165 D5 1.23534 0.00000 0.00000 -0.00001 -0.00001 1.23534 D6 -0.86133 0.00000 0.00000 -0.00002 -0.00002 -0.86134 D7 -2.95659 -0.00000 0.00000 -0.00002 -0.00002 -2.95661 D8 0.01021 0.00000 -0.00000 0.00004 0.00004 0.01025 D9 3.04140 0.00000 -0.00000 0.00000 -0.00000 3.04140 D10 -0.01249 -0.00000 -0.00000 -0.00006 -0.00006 -0.01256 D11 -3.13613 0.00000 0.00000 -0.00002 -0.00001 -3.13615 D12 -3.03440 -0.00000 -0.00000 -0.00002 -0.00002 -3.03443 D13 0.12514 0.00000 0.00000 0.00003 0.00003 0.12517 D14 -1.34137 0.00000 0.00001 0.00013 0.00013 -1.34124 D15 2.80503 0.00000 0.00001 0.00012 0.00012 2.80515 D16 0.76702 0.00000 0.00001 0.00013 0.00013 0.76716 D17 1.66780 0.00000 0.00001 0.00008 0.00008 1.66789 D18 -0.46898 0.00000 0.00001 0.00007 0.00008 -0.46891 D19 -2.50699 0.00000 0.00001 0.00008 0.00008 -2.50690 D20 -0.00513 0.00000 0.00001 -0.00001 -0.00000 -0.00513 D21 3.12649 -0.00000 -0.00000 -0.00003 -0.00003 3.12646 D22 -0.00196 -0.00000 -0.00001 -0.00002 -0.00003 -0.00199 D23 -3.13336 -0.00000 0.00000 -0.00001 -0.00001 -3.13337 D24 0.00854 0.00000 0.00001 0.00005 0.00006 0.00860 D25 3.13118 -0.00000 -0.00000 0.00000 0.00000 3.13118 D26 -0.00522 0.00000 -0.00000 0.00001 0.00001 -0.00521 D27 3.14129 -0.00000 -0.00001 0.00001 0.00001 3.14129 D28 0.00900 0.00000 0.00000 -0.00000 -0.00000 0.00900 D29 -3.13971 0.00000 0.00000 0.00001 0.00001 -3.13970 D30 1.22749 0.00000 0.00002 0.00001 0.00003 1.22752 D31 -2.94407 -0.00000 0.00002 0.00001 0.00003 -2.94405 D32 -0.82494 0.00000 0.00002 0.00001 0.00003 -0.82491 D33 -2.95182 0.00000 0.00002 0.00002 0.00004 -2.95178 D34 -0.84020 -0.00000 0.00002 0.00002 0.00003 -0.84016 D35 1.27894 0.00000 0.00002 0.00002 0.00004 1.27898 D36 -0.87106 0.00000 0.00002 0.00000 0.00002 -0.87104 D37 1.24055 -0.00000 0.00002 0.00000 0.00002 1.24057 D38 -2.92349 0.00000 0.00002 0.00000 0.00002 -2.92347 D39 -0.99622 0.00000 0.00000 0.00002 0.00002 -0.99619 D40 1.14321 0.00000 0.00000 0.00002 0.00002 1.14323 D41 -3.08198 0.00000 0.00000 0.00002 0.00003 -3.08196 D42 -3.10147 0.00000 0.00001 0.00001 0.00002 -3.10145 D43 -0.96204 0.00000 0.00000 0.00001 0.00002 -0.96202 D44 1.09595 0.00000 0.00001 0.00002 0.00002 1.09597 D45 1.06167 0.00000 0.00000 0.00002 0.00002 1.06169 D46 -3.08209 0.00000 0.00000 0.00002 0.00002 -3.08207 D47 -1.02410 0.00000 0.00000 0.00002 0.00003 -1.02407 D48 0.02277 -0.00000 0.00000 -0.00002 -0.00001 0.02276 D49 -3.09497 -0.00000 0.00000 -0.00000 -0.00000 -3.09497 D50 2.10632 -0.00000 0.00000 -0.00002 -0.00001 2.10631 D51 -1.01142 -0.00000 0.00000 -0.00000 0.00000 -1.01142 D52 -2.07245 0.00000 0.00001 -0.00001 -0.00001 -2.07246 D53 1.09299 0.00000 0.00000 -0.00000 0.00000 1.09299 D54 1.02193 -0.00000 -0.00000 -0.00000 -0.00000 1.02193 D55 3.11827 -0.00000 -0.00000 -0.00000 -0.00000 3.11827 D56 -1.07094 -0.00000 -0.00000 -0.00000 -0.00000 -1.07095 D57 -1.11830 0.00000 0.00000 -0.00000 -0.00000 -1.11830 D58 0.97804 -0.00000 0.00000 -0.00000 -0.00000 0.97804 D59 3.07201 0.00000 0.00000 -0.00000 -0.00000 3.07201 D60 3.09269 0.00000 -0.00000 -0.00000 -0.00000 3.09269 D61 -1.09415 -0.00000 -0.00000 -0.00000 -0.00000 -1.09415 D62 0.99982 0.00000 -0.00000 -0.00000 -0.00000 0.99982 D63 2.28023 0.00000 -0.00001 0.00003 0.00003 2.28026 D64 -0.86671 0.00000 -0.00000 0.00004 0.00003 -0.86668 D65 -1.85349 -0.00000 -0.00001 0.00003 0.00002 -1.85346 D66 1.28276 0.00000 -0.00000 0.00003 0.00003 1.28279 D67 0.22815 0.00000 -0.00001 0.00003 0.00002 0.22817 D68 -2.91879 0.00000 -0.00000 0.00003 0.00003 -2.91877 D69 -0.00863 -0.00000 0.00000 -0.00001 -0.00001 -0.00864 D70 3.14062 -0.00000 0.00000 -0.00002 -0.00002 3.14060 D71 3.11598 0.00000 -0.00000 0.00003 0.00003 3.11601 D72 -0.01794 0.00000 -0.00000 0.00002 0.00001 -0.01793 D73 3.00509 0.00000 -0.00001 0.00014 0.00013 3.00522 D74 -0.13658 0.00000 -0.00001 0.00014 0.00013 -0.13644 D75 -0.14455 0.00000 -0.00001 0.00015 0.00014 -0.14441 D76 2.99696 0.00000 -0.00001 0.00015 0.00015 2.99711 D77 3.13742 0.00000 -0.00000 0.00002 0.00002 3.13743 D78 -0.01552 0.00000 -0.00000 0.00003 0.00003 -0.01550 D79 -0.00410 0.00000 -0.00000 0.00001 0.00001 -0.00409 D80 3.12615 0.00000 -0.00000 0.00002 0.00002 3.12617 D81 -3.13878 -0.00000 0.00000 -0.00002 -0.00002 -3.13880 D82 -0.00331 -0.00000 0.00000 -0.00001 -0.00001 -0.00332 D83 0.00274 -0.00000 0.00000 -0.00001 -0.00001 0.00272 D84 3.13821 -0.00000 0.00000 -0.00001 -0.00001 3.13820 D85 0.00275 -0.00000 0.00000 -0.00001 -0.00000 0.00274 D86 3.13901 -0.00000 -0.00000 -0.00000 -0.00000 3.13901 D87 -3.12764 -0.00000 0.00000 -0.00002 -0.00001 -3.12765 D88 0.00862 -0.00000 0.00000 -0.00001 -0.00001 0.00861 D89 3.13971 0.00000 -0.00000 0.00000 0.00000 3.13971 D90 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D91 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D92 -3.13627 -0.00000 0.00000 -0.00001 -0.00001 -3.13628 D93 -3.14105 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D94 0.00250 -0.00000 0.00000 -0.00000 -0.00000 0.00250 D95 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00135 D96 -3.14099 0.00000 -0.00000 0.00000 0.00000 -3.14099 D97 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 D98 -3.13548 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13958 0.00000 -0.00000 0.00001 0.00001 3.13958 D100 0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.12484 0.00000 -0.00000 0.00002 0.00002 -3.12482 D102 0.01457 0.00000 -0.00000 0.00000 0.00000 0.01457 D103 -0.00585 0.00000 -0.00000 0.00001 0.00000 -0.00585 D104 3.13355 -0.00000 -0.00000 -0.00001 -0.00001 3.13354 D105 0.00865 -0.00000 0.00001 -0.00002 -0.00002 0.00863 D106 3.12435 -0.00000 0.00000 -0.00002 -0.00002 3.12433 D107 -3.10992 0.00000 0.00001 -0.00001 -0.00001 -3.10993 D108 0.00577 -0.00000 0.00000 -0.00001 -0.00001 0.00576 D109 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00264 0.00000 -0.00000 0.00002 0.00002 0.00265 D112 -3.13815 0.00000 -0.00000 0.00002 0.00002 -3.13813 D113 -3.13697 -0.00000 0.00000 -0.00001 -0.00001 -3.13697 D114 0.00024 -0.00000 0.00000 -0.00001 -0.00001 0.00023 D115 0.00382 -0.00000 0.00000 -0.00001 -0.00001 0.00381 D116 3.14102 -0.00000 -0.00000 -0.00001 -0.00001 3.14101 D117 -0.00397 0.00000 -0.00000 0.00000 0.00000 -0.00397 D118 3.13255 -0.00000 -0.00000 0.00000 0.00000 3.13255 D119 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 -0.00000 0.00000 0.00000 -0.00461 D121 3.11517 -0.00000 -0.00000 0.00001 0.00000 3.11517 D122 -0.00083 0.00000 -0.00000 0.00001 0.00001 -0.00083 D123 -0.02145 -0.00000 -0.00000 0.00001 0.00000 -0.02145 D124 -3.13746 0.00000 0.00000 0.00001 0.00001 -3.13745 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000124 0.000004 NO Predicted change in Energy=-1.040354D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891622 8.116598 6.733551 2 9 0 -1.791274 10.947878 2.995228 3 9 0 2.398912 9.332549 -0.053676 4 8 0 1.185214 8.322436 4.473277 5 7 0 1.085578 11.291701 4.952758 6 7 0 2.378195 11.061023 5.302553 7 7 0 2.197651 12.987470 4.102721 8 7 0 -0.465030 7.305663 6.528145 9 7 0 3.545704 3.963747 12.095420 10 6 0 2.992497 12.109380 4.769693 11 6 0 1.003992 12.431716 4.235876 12 6 0 0.042783 10.326157 5.220624 13 6 0 0.057351 9.133370 4.228396 14 6 0 -1.257393 8.306299 4.408758 15 6 0 -1.270713 7.083259 3.492900 16 6 0 -1.414249 7.883969 5.839875 17 6 0 -2.158827 7.387554 8.098586 18 6 0 -0.863726 7.020016 7.816973 19 6 0 2.793477 4.485061 11.367594 20 6 0 0.071221 6.371764 8.737687 21 6 0 -0.239510 6.212355 10.097919 22 6 0 0.646063 5.594424 10.962662 23 6 0 1.877424 5.119674 10.481700 24 6 0 2.200929 5.275927 9.125165 25 6 0 1.305435 5.894768 8.269106 26 6 0 0.176068 9.633247 2.798453 27 6 0 1.249075 9.244273 1.995040 28 6 0 1.351803 9.726184 0.698909 29 6 0 0.421666 10.595596 0.149792 30 6 0 -0.649320 10.995951 0.941858 31 6 0 -0.749603 10.512718 2.236096 32 1 0 4.059919 12.245847 4.877685 33 1 0 0.064694 12.811466 3.856640 34 1 0 1.018044 7.872233 5.321076 35 1 0 -2.098056 8.957432 4.149681 36 1 0 -2.716509 7.258144 9.014900 37 1 0 -1.180812 6.584791 10.489475 38 1 0 0.396419 5.478953 12.011876 39 1 0 3.151285 4.909322 8.752013 40 1 0 1.553663 6.010119 7.219691 41 1 0 1.997891 8.568988 2.388992 42 1 0 0.536936 10.950873 -0.867538 43 1 0 -1.403211 11.680395 0.570210 44 1 0 -0.911780 10.854396 5.177699 45 1 0 0.181550 9.948561 6.236377 46 1 0 -0.410084 6.443326 3.701531 47 1 0 -2.181301 6.498918 3.642361 48 1 0 -1.227776 7.386519 2.443652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816842 0.000000 3 F 8.691072 5.427962 0.000000 4 O 4.666026 4.235216 4.794444 0.000000 5 N 5.391718 3.496630 5.534212 3.009379 0.000000 6 N 6.203899 4.766658 5.628253 3.100123 1.358832 7 N 7.519798 4.614976 5.538464 4.787994 2.198841 8 N 2.566740 5.244631 7.458606 2.824821 4.557930 9 N 9.350667 12.652072 13.331905 9.092148 10.524673 10 C 7.377120 5.232808 5.597144 4.206552 2.082895 11 C 6.327277 3.399192 5.472741 4.120120 1.349152 12 C 3.972636 2.950033 5.861471 2.424577 1.446184 13 C 4.000758 2.868895 4.884539 1.410552 2.498068 14 C 2.848044 3.043195 5.859614 2.443513 3.833807 15 C 3.767884 3.931149 5.577065 2.920321 5.039273 16 C 1.742241 4.197821 7.167463 2.969352 4.318419 17 C 1.712254 6.233399 9.540198 5.019909 5.971998 18 C 2.547285 6.287899 8.828349 4.132161 5.500073 19 C 8.184300 11.527552 12.413671 8.052550 9.507753 20 C 3.979880 7.575324 9.564123 4.819885 6.289704 21 C 4.688157 8.676484 10.943115 6.174049 7.350394 22 C 6.063164 9.903539 11.764598 7.060089 8.292833 23 C 6.765647 10.172246 11.358451 6.843829 8.324069 24 C 6.302642 9.256611 10.037256 5.652695 7.405573 25 C 4.990966 7.933304 9.070983 4.507365 6.338247 26 C 5.214972 2.374323 3.628512 2.354068 2.866829 27 C 6.393005 3.625792 2.350990 2.644904 3.600943 28 C 7.550783 4.079774 1.348247 4.030399 4.540590 29 C 7.776194 3.621838 2.355035 4.943965 4.898350 30 C 6.845604 2.350042 3.612439 4.794175 4.380029 31 C 5.527815 1.360413 4.068047 3.680466 3.369712 32 H 8.295713 6.282104 5.963604 4.880638 3.124537 33 H 6.249657 2.767601 5.730795 4.667676 2.133862 34 H 4.164167 4.770894 5.738230 0.974367 3.439909 35 H 2.830748 2.321368 6.166980 3.359731 4.028557 36 H 2.443801 7.120860 10.616486 6.081324 6.872150 37 H 4.402303 8.693270 11.468332 6.694187 7.612277 38 H 6.754931 10.770101 12.823328 8.095559 9.170284 39 H 7.132848 9.697093 9.882872 5.815700 7.709490 40 H 4.943090 7.308635 8.040824 3.609065 5.766557 41 H 6.556461 4.514910 2.590458 2.250661 3.849464 42 H 8.807081 4.510159 2.597749 5.987758 5.856024 43 H 7.273430 2.562788 4.511957 5.762791 5.054887 44 H 3.719675 2.354874 6.375264 3.362204 2.057006 45 H 3.612154 3.923738 6.697830 2.600028 2.066148 46 H 4.260400 4.764193 5.508145 2.582948 5.225831 47 H 3.560463 4.512665 6.532114 3.917788 5.946462 48 H 4.658823 3.647608 4.814203 3.289048 5.186296 6 7 8 9 10 6 N 0.000000 7 N 2.276706 0.000000 8 N 4.867107 6.727219 0.000000 9 N 9.893303 12.129635 7.632100 0.000000 10 C 1.326785 1.359291 6.174329 10.969214 0.000000 11 C 2.214731 1.323410 5.804218 11.829591 2.083989 12 C 2.449671 3.602187 3.330295 10.000677 3.476209 13 C 3.202495 4.410302 2.983662 10.039107 4.214821 14 C 4.648104 5.826178 2.474048 10.050486 5.714479 15 C 5.693152 6.874674 3.148222 10.340821 6.713200 16 C 4.976446 6.489164 1.307352 8.893881 6.198290 17 C 6.472769 8.142782 2.311264 7.761367 7.740369 18 C 5.758654 7.666694 1.378997 6.862139 7.075167 19 C 8.955471 11.199301 6.480272 1.169335 10.084748 20 C 6.253912 8.352974 2.458009 5.398606 7.563006 21 C 7.304621 9.369329 3.740250 4.834676 8.579671 22 C 8.057346 10.204084 4.881374 3.514281 9.289955 23 C 7.897719 10.133910 5.088835 2.592955 9.095405 24 C 6.936218 9.202871 4.239302 3.514634 8.142039 25 C 6.053217 8.274130 2.855891 4.836148 7.328947 26 C 3.627454 4.127799 4.442888 11.398739 4.236661 27 C 3.938925 4.399277 5.219713 11.626527 4.352821 28 C 4.901919 4.789299 6.568089 12.957598 4.994275 29 C 5.531327 4.949832 7.231409 14.015672 5.499473 30 C 5.309024 4.697068 6.697670 13.836620 5.399525 31 C 4.414398 4.277265 5.365433 12.591464 4.792886 32 H 2.100599 2.149096 6.899608 10.997877 1.081515 33 H 3.241450 2.154307 6.142590 12.580821 3.146207 34 H 3.466804 5.389017 1.994374 8.219311 4.707005 35 H 5.078487 5.890374 3.324486 10.950967 6.019378 36 H 7.362025 9.005756 3.354902 7.717381 8.610982 37 H 7.720579 9.653960 4.089516 5.638163 8.980729 38 H 8.949970 11.053370 5.843823 3.495831 10.156348 39 H 7.095059 9.369194 4.875015 3.496862 8.229515 40 H 5.465061 7.669005 2.496355 5.650540 6.728574 41 H 3.852753 4.743390 4.979413 10.854433 4.380793 42 H 6.439906 5.622204 8.305879 15.030333 6.257019 43 H 6.089147 5.210882 7.450868 14.726468 6.094418 44 H 3.298821 3.920988 3.823191 10.733362 4.121266 45 H 2.633410 4.225177 2.736439 9.025736 3.836890 46 H 5.626802 7.055994 2.955738 9.604891 6.694975 47 H 6.660183 7.841458 3.453140 10.520451 7.714684 48 H 5.888829 6.771758 4.155887 11.298588 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515359 0.000000 13 C 3.431512 1.551603 0.000000 14 C 4.707741 2.535629 1.563691 0.000000 15 C 5.859376 3.902139 2.551012 1.528005 0.000000 16 C 5.394693 2.910446 2.514652 1.500354 2.483955 17 C 7.097008 4.665312 4.789331 3.907878 4.700392 18 C 6.752713 4.300390 4.265271 3.664073 4.343645 19 C 10.826494 8.914592 8.947698 8.912733 9.234668 20 C 7.606535 5.292236 5.287756 4.924151 5.460293 21 C 8.636568 6.386788 6.562908 6.147133 6.741524 22 C 9.598246 7.464867 7.630272 7.343778 7.854172 23 C 9.656043 7.625765 7.650244 7.540709 7.912634 24 C 8.748893 6.738535 6.591900 6.586930 6.858656 25 C 7.686970 5.524920 5.326687 5.223586 5.555285 26 C 3.253164 2.522856 1.519443 2.531538 3.012950 27 C 3.903999 3.609710 2.533848 3.603916 3.641826 28 C 4.466656 4.745462 3.805827 4.752574 4.655000 29 C 4.517359 5.092101 4.348085 5.118487 5.135857 30 C 3.955429 4.385826 3.843165 4.429827 4.712016 31 C 3.279752 3.093556 2.554024 3.137929 3.689485 32 H 3.128123 4.465444 5.111716 6.634285 7.548880 33 H 1.081809 2.835083 3.696843 4.727503 5.893044 34 H 4.686869 2.642530 1.925447 2.489649 3.033664 35 H 4.658410 2.757448 2.164007 1.094445 2.151367 36 H 7.965366 5.605616 5.841352 4.944107 5.710814 37 H 8.835576 6.576914 6.872366 6.320173 7.014886 38 H 10.448743 8.351140 8.605364 8.278671 8.827576 39 H 9.032871 7.174649 6.919401 7.059728 7.206826 40 H 7.102267 4.990712 4.576187 4.590841 4.797677 41 H 4.395393 3.863707 2.732696 3.839965 3.756298 42 H 5.334405 6.140047 5.431562 6.168686 6.102414 43 H 4.449294 5.054820 4.690725 5.112752 5.449158 44 H 2.654271 1.091820 2.191420 2.683937 4.145944 45 H 3.293095 1.092515 2.170702 2.847415 4.224415 46 H 6.176241 4.193937 2.780723 2.165357 1.092577 47 H 6.759915 4.699492 3.506471 2.169699 1.092228 48 H 5.800592 4.238793 2.808620 2.169910 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226748 1.375383 0.000000 19 C 7.733900 6.605770 5.692805 0.000000 20 C 3.590362 2.532468 1.463581 4.229271 0.000000 21 C 4.722843 3.010350 2.498935 3.714112 1.404350 22 C 5.977445 4.391544 3.769235 2.450723 2.425946 23 C 6.326372 5.207095 4.269189 1.423620 2.805652 24 C 5.537556 4.951798 3.761026 2.450524 2.426242 25 C 4.153885 3.776056 2.485129 3.715128 1.403701 26 C 3.852185 6.211785 5.752885 10.333674 6.776633 27 C 4.870983 7.232875 6.580741 10.624502 7.423067 28 C 6.121629 8.517566 7.930874 11.973664 8.804202 29 C 6.565101 8.951749 8.557025 12.992429 9.576821 30 C 5.853214 8.155850 7.944887 12.764815 9.092701 31 C 4.509911 6.791270 6.584693 11.500884 7.751899 32 H 7.065288 8.523498 7.758286 10.195714 8.081718 33 H 5.513685 7.235812 7.077224 11.540784 8.080496 34 H 2.487034 4.247586 3.239882 7.154403 3.849819 35 H 2.115815 4.249949 4.327377 9.799361 5.695721 36 H 3.488312 1.080457 2.219130 6.601901 2.938360 37 H 4.833336 2.705050 2.726212 4.579839 2.163731 38 H 6.867038 5.048354 4.643280 2.673726 3.409279 39 H 6.178444 5.896261 4.631375 2.673815 3.409653 40 H 3.771433 4.056152 2.687081 4.589994 2.152378 41 H 4.901076 7.160555 6.328598 9.895793 6.988975 42 H 7.629051 10.017772 9.635052 14.021311 10.651079 43 H 6.494793 8.699188 8.632830 13.637027 9.852065 44 H 3.084540 4.701670 4.655163 9.623521 5.808080 45 H 2.639380 3.937505 3.488160 7.937341 4.366028 46 H 2.767005 4.825325 4.180338 8.536166 5.059608 47 H 2.708469 4.544020 4.408507 9.406554 5.572465 48 H 3.437522 5.731067 5.398096 10.209097 6.506304 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413017 1.404622 0.000000 24 C 2.789066 2.428053 1.403302 0.000000 25 C 2.415010 2.789305 2.413197 1.384815 0.000000 26 C 8.072014 9.120706 9.071893 7.944406 6.721587 27 C 8.778671 9.700684 9.456772 8.215381 7.112402 28 C 10.159757 11.086665 10.825859 9.567006 8.484679 29 C 10.891060 11.915546 11.783602 10.584044 9.423486 30 C 10.338481 11.457356 11.485802 10.383116 9.139567 31 C 8.975611 10.113874 10.196872 9.142696 7.870569 32 H 9.063054 9.639646 9.324731 8.371184 7.708769 33 H 9.088144 10.144911 10.312181 9.439555 8.297590 34 H 5.211033 6.095431 5.911612 4.755115 3.561438 35 H 6.809639 8.078163 8.404005 7.535927 6.159003 36 H 2.898643 4.227130 5.275299 5.303069 4.311732 37 H 1.085391 2.131244 3.391082 3.874356 3.404056 38 H 2.146046 1.084669 2.159606 3.410363 3.873957 39 H 3.873867 3.410641 2.158422 1.084813 2.147432 40 H 3.397141 3.873806 3.396825 2.142154 1.084525 41 H 8.365838 9.175145 8.797966 7.500767 6.496667 42 H 11.970701 12.986805 12.829848 11.611546 10.470580 43 H 11.046759 12.216448 12.330582 11.278044 10.004161 44 H 6.797724 7.972451 8.294524 7.509378 6.250659 45 H 5.389623 6.442985 6.649580 5.852905 4.672081 46 H 6.402829 7.386481 7.277049 6.131559 4.909853 47 H 6.747363 7.899298 8.071687 7.124660 5.824868 48 H 7.806608 8.904853 8.910167 7.800848 6.525211 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828753 2.432205 1.386565 0.000000 30 C 2.446461 2.789529 2.382399 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394035 1.385143 32 H 5.121834 5.021945 5.580750 6.189765 6.263378 33 H 3.351603 4.194422 4.598574 4.333386 3.507401 34 H 3.189626 3.605327 4.991288 5.874909 5.631630 35 H 2.730234 3.990995 4.939669 5.003168 4.067495 36 H 7.256192 8.303554 9.581132 9.978821 9.133371 37 H 8.383676 9.226734 10.589508 11.205514 10.530803 38 H 10.109098 10.735067 12.121673 12.918580 12.412740 39 H 8.161633 8.250266 9.554725 10.666899 10.606138 40 H 5.879809 6.152194 7.508028 8.502440 8.314014 41 H 2.149266 1.082558 2.147769 3.406705 3.871959 42 H 3.912270 3.407929 2.148867 1.083729 2.164059 43 H 3.413210 3.872913 3.380179 2.164190 1.083946 44 H 2.887114 4.170265 5.143563 5.208158 4.246324 45 H 3.452357 4.429963 5.664141 6.125588 5.460704 46 H 3.366708 3.675626 4.785096 5.527025 5.329111 47 H 4.011656 4.692347 5.618005 5.979652 5.464704 48 H 2.672910 3.128465 3.895175 4.275585 3.951961 31 32 33 34 35 31 C 0.000000 32 H 5.754409 0.000000 33 H 2.928051 4.162244 0.000000 34 H 4.428751 5.345848 5.239224 0.000000 35 H 2.810524 7.018854 4.429101 3.501414 0.000000 36 H 7.772590 9.376231 8.073545 5.288509 5.190417 37 H 9.150564 9.539654 9.182444 5.762363 6.831088 38 H 11.055227 10.493272 10.971949 7.133093 8.951890 39 H 9.437804 8.346294 9.794672 5.010079 8.069959 40 H 7.100327 7.116924 7.732105 2.712765 5.607732 41 H 3.369004 4.895390 4.887725 3.169019 4.475231 42 H 3.388172 6.862649 5.099282 6.928812 6.007451 43 H 2.136784 6.979962 3.772889 6.552503 4.550817 44 H 2.965818 5.171454 2.555156 3.555006 2.462223 45 H 4.145789 4.708005 3.724651 2.418395 3.245495 46 H 4.338517 7.418458 6.387698 2.589257 3.061179 47 H 4.487531 8.573567 6.703631 3.865215 2.511692 48 H 3.169361 7.582697 5.753005 3.682281 2.477032 36 37 38 39 40 36 H 0.000000 37 H 2.232967 0.000000 38 H 4.673083 2.455247 0.000000 39 H 6.325905 4.959136 4.305865 0.000000 40 H 4.797365 4.301057 4.958467 2.472279 0.000000 41 H 8.236901 8.925190 10.232934 7.430445 5.484596 42 H 11.040097 12.288006 13.994319 11.656368 9.531424 43 H 9.622569 11.153764 13.138046 11.555637 9.225547 44 H 5.560052 6.820328 8.792766 8.039161 5.806475 45 H 4.832937 5.591048 7.306159 6.367234 4.284964 46 H 5.849394 6.833024 8.404897 6.367408 4.052335 47 H 5.452252 6.920356 8.816675 7.554590 5.194821 48 H 6.738999 8.085805 9.890790 8.068958 5.695737 41 42 43 44 45 41 H 0.000000 42 H 4.291008 0.000000 43 H 4.955433 2.522597 0.000000 44 H 4.633159 6.217152 4.706669 0.000000 45 H 4.472660 7.183073 6.133201 1.771075 0.000000 46 H 3.469805 6.487775 6.182100 4.678494 4.366022 47 H 4.829262 6.895499 6.073816 4.789482 4.920571 48 H 3.436007 5.175211 4.688063 4.427306 4.789051 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770296 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): 0.2417264 0.0696938 0.0646245 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 3124.8529279529 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000028 -0.000039 0.000056 Rot= 1.000000 0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2727. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3086 757. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 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 -0.000000521 0.000000313 0.000001859 2 9 -0.000000134 0.000000923 0.000001033 3 9 -0.000002791 0.000000022 -0.000001185 4 8 -0.000001529 -0.000000562 -0.000000277 5 7 0.000000034 -0.000001464 -0.000004750 6 7 -0.000000187 0.000000294 0.000001408 7 7 -0.000000483 -0.000002606 -0.000003481 8 7 -0.000000582 0.000000063 -0.000001056 9 7 0.000003414 -0.000001452 -0.000002386 10 6 0.000000043 0.000000683 -0.000000368 11 6 0.000000158 0.000002067 0.000003423 12 6 0.000001712 -0.000002007 0.000000592 13 6 -0.000000707 -0.000000050 0.000000635 14 6 -0.000000437 0.000001055 0.000000794 15 6 -0.000001620 0.000000422 0.000000584 16 6 0.000001807 -0.000000334 0.000001637 17 6 0.000001921 0.000000894 0.000001361 18 6 0.000001022 -0.000000488 0.000001225 19 6 0.000002335 -0.000000781 -0.000001063 20 6 0.000001331 0.000000121 -0.000000615 21 6 0.000002213 -0.000000707 -0.000000017 22 6 0.000002291 -0.000000236 -0.000000396 23 6 0.000002758 -0.000001097 -0.000001754 24 6 0.000001195 -0.000000549 -0.000001664 25 6 0.000001555 0.000000157 -0.000000572 26 6 -0.000001313 0.000000059 -0.000000268 27 6 -0.000001665 0.000000505 -0.000000211 28 6 -0.000003109 0.000000509 -0.000000581 29 6 -0.000002655 0.000000480 -0.000000125 30 6 -0.000001618 0.000000399 0.000001014 31 6 -0.000002758 0.000000642 0.000000615 32 1 0.000000298 -0.000000842 -0.000001913 33 1 -0.000000005 0.000001099 0.000001034 34 1 0.000000037 0.000000019 -0.000000617 35 1 -0.000000574 0.000000564 0.000001651 36 1 0.000001773 0.000000586 0.000001699 37 1 0.000002667 -0.000000725 0.000000945 38 1 0.000003228 -0.000000649 -0.000000282 39 1 0.000001296 -0.000000836 -0.000002113 40 1 0.000000713 -0.000000628 -0.000000717 41 1 -0.000001813 -0.000000007 -0.000000763 42 1 -0.000003281 0.000000649 0.000000222 43 1 -0.000002435 0.000000841 0.000001414 44 1 0.000000293 0.000000670 0.000000865 45 1 0.000000651 0.000000553 0.000000684 46 1 -0.000001295 0.000000245 0.000000246 47 1 -0.000001353 0.000000681 0.000001397 48 1 -0.000001878 0.000000505 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000001407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002072 RMS 0.000000382 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 DE= -1.15D-09 DEPred=-1.04D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.30D-04 DXMaxT set to 1.05D-01 ITU= 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00206 0.00256 0.00367 0.00446 0.00706 Eigenvalues --- 0.00885 0.01045 0.01262 0.01485 0.01615 Eigenvalues --- 0.01706 0.01816 0.01873 0.02025 0.02046 Eigenvalues --- 0.02112 0.02121 0.02130 0.02154 0.02174 Eigenvalues --- 0.02179 0.02195 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02247 0.02251 0.02262 0.02342 Eigenvalues --- 0.02434 0.02443 0.02637 0.03626 0.04167 Eigenvalues --- 0.04444 0.04962 0.05141 0.05389 0.05570 Eigenvalues --- 0.05625 0.05763 0.06086 0.06597 0.07175 Eigenvalues --- 0.07338 0.08198 0.08853 0.09649 0.12507 Eigenvalues --- 0.14677 0.15645 0.15711 0.15954 0.15992 Eigenvalues --- 0.15997 0.15998 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16061 0.16132 0.16384 0.16639 Eigenvalues --- 0.18552 0.19323 0.20456 0.21019 0.22040 Eigenvalues --- 0.22518 0.22898 0.23314 0.23497 0.23713 Eigenvalues --- 0.24019 0.24355 0.24680 0.24774 0.24965 Eigenvalues --- 0.24983 0.25060 0.25351 0.25532 0.26121 Eigenvalues --- 0.29237 0.29709 0.29893 0.30355 0.31365 Eigenvalues --- 0.32794 0.33571 0.34087 0.34462 0.34526 Eigenvalues --- 0.34560 0.34631 0.34759 0.35215 0.35374 Eigenvalues --- 0.35395 0.35437 0.35482 0.35502 0.35530 Eigenvalues --- 0.35778 0.35947 0.36105 0.36687 0.37270 Eigenvalues --- 0.38039 0.38776 0.41434 0.41897 0.42302 Eigenvalues --- 0.42997 0.43700 0.45162 0.45241 0.45751 Eigenvalues --- 0.46548 0.46689 0.46889 0.47181 0.47441 Eigenvalues --- 0.47971 0.48774 0.49019 0.49944 0.50226 Eigenvalues --- 0.52521 0.53153 0.53598 0.55420 0.57565 Eigenvalues --- 0.62547 0.63578 1.22005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.88455577D-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= 2.06481378D-03 Quartic linear search produced a step of 0.04321. Iteration 1 RMS(Cart)= 0.00012062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 0.00000 0.00000 0.00000 0.00000 3.23569 R3 2.57081 -0.00000 0.00000 0.00000 0.00000 2.57081 R4 2.54782 0.00000 0.00000 -0.00000 -0.00000 2.54782 R5 2.66556 -0.00000 0.00000 0.00000 0.00000 2.66556 R6 1.84129 -0.00000 -0.00000 -0.00000 -0.00000 1.84128 R7 2.56782 -0.00000 -0.00000 -0.00001 -0.00001 2.56781 R8 2.54953 0.00000 0.00000 0.00001 0.00001 2.54954 R9 2.73289 -0.00000 -0.00000 -0.00000 -0.00000 2.73289 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 -0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 -0.00000 -0.00000 -0.00000 -0.00000 2.50088 R13 2.47054 -0.00000 -0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20972 0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 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 2.06324 0.00000 -0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R21 2.95495 -0.00000 0.00000 -0.00000 -0.00000 2.95495 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 2.83526 -0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 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 2.76577 0.00000 0.00000 0.00000 0.00000 2.76577 R32 2.69025 0.00000 -0.00000 0.00000 -0.00000 2.69025 R33 2.65384 0.00000 0.00000 0.00000 0.00000 2.65384 R34 2.65261 0.00000 0.00000 0.00000 0.00000 2.65261 R35 2.61429 -0.00000 -0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 -0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R40 2.61692 -0.00000 -0.00000 -0.00000 -0.00000 2.61692 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -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 2.63654 R45 2.62035 0.00000 -0.00000 -0.00000 -0.00000 2.62035 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 -0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 -0.00000 -0.00000 -0.00000 2.04836 A1 1.55997 -0.00000 0.00000 -0.00000 -0.00000 1.55997 A2 1.85407 0.00000 -0.00000 -0.00000 -0.00000 1.85407 A3 1.91533 0.00000 -0.00000 0.00000 0.00000 1.91533 A4 2.12340 -0.00000 -0.00000 0.00000 0.00000 2.12340 A5 2.23823 0.00000 0.00000 0.00000 0.00000 2.23823 A6 1.77513 -0.00000 0.00000 0.00000 0.00000 1.77513 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95384 0.00000 0.00000 0.00000 0.00000 1.95384 A9 2.02278 -0.00000 -0.00000 -0.00000 -0.00000 2.02278 A10 2.11363 -0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14672 0.00000 0.00000 0.00000 0.00000 2.14673 A12 1.93239 -0.00000 -0.00000 -0.00000 -0.00000 1.93238 A13 2.13577 0.00000 -0.00000 0.00000 0.00000 2.13577 A14 2.21487 -0.00000 0.00000 0.00000 0.00000 2.21487 A15 1.96929 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A17 1.88744 -0.00000 0.00000 0.00001 0.00001 1.88744 A18 1.93371 -0.00000 0.00000 -0.00000 -0.00000 1.93371 A19 1.90463 0.00000 -0.00000 0.00000 0.00000 1.90463 A20 1.89106 -0.00000 -0.00000 -0.00001 -0.00001 1.89105 A21 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A22 1.92643 -0.00000 -0.00000 -0.00000 -0.00000 1.92643 A23 1.86507 -0.00000 0.00000 0.00000 0.00000 1.86507 A24 1.90176 -0.00000 0.00000 0.00000 0.00000 1.90176 A25 1.92799 -0.00000 -0.00000 -0.00001 -0.00001 1.92798 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94073 0.00000 -0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A29 1.87952 0.00000 0.00000 0.00000 0.00000 1.87953 A30 1.92357 0.00000 0.00000 -0.00000 -0.00000 1.92357 A31 1.90458 0.00000 -0.00000 -0.00000 -0.00000 1.90458 A32 1.88911 0.00000 -0.00000 -0.00000 -0.00000 1.88910 A33 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A34 1.93207 -0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 0.00000 -0.00000 -0.00000 -0.00000 1.89360 A37 1.89111 -0.00000 -0.00000 -0.00000 -0.00000 1.89111 A38 1.88866 0.00000 -0.00000 0.00000 0.00000 1.88866 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.14164 0.00000 -0.00000 -0.00001 -0.00001 2.14163 A41 2.15409 -0.00000 0.00000 0.00001 0.00001 2.15410 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10157 -0.00000 -0.00000 -0.00001 -0.00001 2.10156 A44 2.24935 0.00000 0.00000 0.00001 0.00001 2.24935 A45 1.99134 -0.00000 -0.00000 -0.00000 -0.00000 1.99134 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 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A50 2.07066 -0.00000 -0.00000 -0.00000 -0.00000 2.07066 A51 2.11122 0.00000 0.00000 0.00000 0.00000 2.11123 A52 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 A53 2.07479 -0.00000 -0.00000 -0.00001 -0.00001 2.07478 A54 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A55 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09634 -0.00000 -0.00000 -0.00000 -0.00000 2.09634 A58 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A59 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 0.00000 -0.00000 -0.00000 -0.00000 2.09239 A61 2.09075 0.00000 0.00000 0.00000 0.00000 2.09076 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08072 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09173 -0.00000 -0.00000 -0.00001 -0.00001 2.09172 A66 2.10609 -0.00000 0.00000 0.00000 0.00000 2.10609 A67 2.13514 0.00000 0.00000 -0.00000 -0.00000 2.13514 A68 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A71 2.10099 0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A73 2.07487 0.00000 -0.00000 -0.00000 -0.00000 2.07487 A74 2.13933 0.00000 -0.00000 0.00000 0.00000 2.13933 A75 2.06177 -0.00000 -0.00000 -0.00000 -0.00000 2.06176 A76 2.10130 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D121 3.11517 -0.00000 0.00000 -0.00001 -0.00001 3.11516 D122 -0.00083 0.00000 0.00000 0.00000 0.00001 -0.00082 D123 -0.02145 -0.00000 0.00000 -0.00001 -0.00001 -0.02146 D124 -3.13745 0.00000 0.00000 0.00001 0.00001 -3.13744 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000708 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-5.781445D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891646 8.116571 6.733533 2 9 0 -1.791239 10.947915 2.995287 3 9 0 2.398861 9.332558 -0.053720 4 8 0 1.185198 8.322353 4.473232 5 7 0 1.085639 11.291636 4.952736 6 7 0 2.378269 11.060911 5.302428 7 7 0 2.197693 12.987414 4.102694 8 7 0 -0.465050 7.305647 6.528144 9 7 0 3.545746 3.963907 12.095482 10 6 0 2.992562 12.109278 4.769577 11 6 0 1.004024 12.431710 4.235941 12 6 0 0.042840 10.326104 5.220624 13 6 0 0.057356 9.133327 4.228382 14 6 0 -1.257408 8.306290 4.408753 15 6 0 -1.270767 7.083256 3.492884 16 6 0 -1.414264 7.883952 5.839869 17 6 0 -2.158854 7.387540 8.098577 18 6 0 -0.863751 7.020000 7.816971 19 6 0 2.793494 4.485167 11.367643 20 6 0 0.071200 6.371766 8.737695 21 6 0 -0.239613 6.212193 10.097891 22 6 0 0.645972 5.594299 10.962645 23 6 0 1.877430 5.119742 10.481735 24 6 0 2.201013 5.276151 9.125237 25 6 0 1.305506 5.894957 8.269165 26 6 0 0.176060 9.633228 2.798447 27 6 0 1.249047 9.244251 1.995007 28 6 0 1.351772 9.726198 0.698889 29 6 0 0.421653 10.595656 0.149811 30 6 0 -0.649310 10.996016 0.941905 31 6 0 -0.749593 10.512741 2.236127 32 1 0 4.059997 12.245705 4.877490 33 1 0 0.064706 12.811514 3.856810 34 1 0 1.018032 7.872153 5.321032 35 1 0 -2.098057 8.957444 4.149688 36 1 0 -2.716538 7.258158 9.014893 37 1 0 -1.180995 6.584461 10.489412 38 1 0 0.396261 5.478702 12.011830 39 1 0 3.151442 4.909697 8.752120 40 1 0 1.553803 6.010427 7.219780 41 1 0 1.997853 8.568940 2.388932 42 1 0 0.536926 10.950966 -0.867507 43 1 0 -1.403186 11.680496 0.570292 44 1 0 -0.911716 10.854360 5.177733 45 1 0 0.181621 9.948497 6.236371 46 1 0 -0.410146 6.443305 3.701499 47 1 0 -2.181362 6.498930 3.642356 48 1 0 -1.227839 7.386521 2.443638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816833 0.000000 3 F 8.691081 5.427961 0.000000 4 O 4.666043 4.235218 4.794454 0.000000 5 N 5.391760 3.496595 5.534180 3.009398 0.000000 6 N 6.203967 4.766598 5.628139 3.100111 1.358827 7 N 7.519827 4.614920 5.538432 4.788032 2.198841 8 N 2.566739 5.244613 7.458639 2.824831 4.557922 9 N 9.350676 12.652009 13.331950 9.092136 10.524569 10 C 7.377177 5.232745 5.597039 4.206565 2.082892 11 C 6.327293 3.399171 5.472796 4.120188 1.349157 12 C 3.972674 2.950020 5.861457 2.424582 1.446183 13 C 4.000773 2.868894 4.884541 1.410552 2.498070 14 C 2.848039 3.043196 5.859625 2.443509 3.833807 15 C 3.767863 3.931168 5.577090 2.920309 5.039273 16 C 1.742241 4.197811 7.167480 2.969359 4.318428 17 C 1.712254 6.233376 9.540221 5.019928 5.972019 18 C 2.547286 6.287876 8.828383 4.132179 5.500076 19 C 8.184307 11.527498 12.413721 8.052547 9.507671 20 C 3.979883 7.575293 9.564166 4.819899 6.289683 21 C 4.688159 8.676495 10.943191 6.174111 7.350486 22 C 6.063167 9.903534 11.764672 7.060137 8.292886 23 C 6.765655 10.172198 11.358500 6.843830 8.324003 24 C 6.302651 9.256525 10.037272 5.652643 7.405395 25 C 4.990975 7.933221 9.070995 4.507309 6.338074 26 C 5.214976 2.374324 3.628513 2.354072 2.866812 27 C 6.393014 3.625792 2.350990 2.644914 3.600923 28 C 7.550789 4.079774 1.348247 4.030408 4.540555 29 C 7.776195 3.621838 2.355036 4.943973 4.898301 30 C 6.845599 2.350042 3.612438 4.794180 4.379978 31 C 5.527810 1.360414 4.068046 3.680469 3.369676 32 H 8.295781 6.282030 5.963441 4.880634 3.124534 33 H 6.249644 2.767626 5.730939 4.667767 2.133867 34 H 4.164190 4.770891 5.738243 0.974366 3.439923 35 H 2.830743 2.321369 6.166979 3.359730 4.028556 36 H 2.443797 7.120825 10.616506 6.081344 6.872162 37 H 4.402308 8.693333 11.468437 6.694294 7.612484 38 H 6.754932 10.770120 12.823420 8.095630 9.170400 39 H 7.132857 9.696973 9.882859 5.815601 7.709215 40 H 4.943106 7.308517 8.040801 3.608933 5.766267 41 H 6.556478 4.514910 2.590457 2.250671 3.849455 42 H 8.807083 4.510160 2.597748 5.987767 5.855969 43 H 7.273418 2.562784 4.511958 5.762794 5.054827 44 H 3.719694 2.354864 6.375257 3.362206 2.057003 45 H 3.612215 3.923728 6.697820 2.600033 2.066153 46 H 4.260386 4.764206 5.508174 2.582927 5.225828 47 H 3.560426 4.512688 6.532142 3.917773 5.946463 48 H 4.658800 3.647638 4.814231 3.289039 5.186297 6 7 8 9 10 6 N 0.000000 7 N 2.276704 0.000000 8 N 4.867119 6.727220 0.000000 9 N 9.893233 12.129534 7.632101 0.000000 10 C 1.326785 1.359291 6.174343 10.969137 0.000000 11 C 2.214731 1.323408 5.804214 11.829473 2.083990 12 C 2.449665 3.602184 3.330274 10.000579 3.476207 13 C 3.202467 4.410310 2.983660 10.039075 4.214809 14 C 4.648090 5.826176 2.474052 10.050492 5.714469 15 C 5.693123 6.874676 3.148243 10.340881 6.713182 16 C 4.976466 6.489170 1.307351 8.893883 6.198307 17 C 6.472835 8.142799 2.311263 7.761377 7.740422 18 C 5.758696 7.666702 1.378997 6.862144 7.075204 19 C 8.955426 11.199226 6.480275 1.169335 10.084700 20 C 6.253935 8.352964 2.458010 5.398610 7.563026 21 C 7.304781 9.369443 3.740261 4.834678 8.579830 22 C 8.057466 10.204162 4.881381 3.514283 9.290077 23 C 7.897692 10.133853 5.088838 2.592955 9.095376 24 C 6.936046 9.202691 4.239297 3.514634 8.141863 25 C 6.053052 8.273961 2.855884 4.836148 7.328783 26 C 3.627385 4.127787 4.442893 11.398721 4.236609 27 C 3.938836 4.399267 5.219736 11.626541 4.352753 28 C 4.901808 4.789259 6.568114 12.957618 4.994172 29 C 5.531208 4.949758 7.231427 14.015674 5.499350 30 C 5.308918 4.696987 6.697675 13.836594 5.399413 31 C 4.414318 4.277215 5.365429 12.591428 4.792809 32 H 2.100599 2.149096 6.899629 10.997820 1.081515 33 H 3.241450 2.154306 6.142576 12.580680 3.146207 34 H 3.466809 5.389048 1.994387 8.219301 4.707026 35 H 5.078472 5.890360 3.324485 10.950962 6.019363 36 H 7.362091 9.005762 3.354903 7.717403 8.611033 37 H 7.720866 9.654197 4.089540 5.638160 8.981019 38 H 8.950167 11.053521 5.843834 3.495835 10.156552 39 H 7.094759 9.368901 4.875003 3.496866 8.229207 40 H 5.464739 7.668714 2.496342 5.650536 6.728262 41 H 3.852674 4.743399 4.979446 10.854466 4.380743 42 H 6.439777 5.622114 8.305899 15.030339 6.256880 43 H 6.089039 5.210780 7.450866 14.726428 6.094296 44 H 3.298819 3.920976 3.823151 10.733245 4.121261 45 H 2.633434 4.225179 2.736416 9.025621 3.836906 46 H 5.626768 7.056001 2.955769 9.604970 6.694958 47 H 6.660161 7.841458 3.453156 10.520525 7.714669 48 H 5.888789 6.771761 4.155908 11.298650 6.747312 11 12 13 14 15 11 C 0.000000 12 C 2.515363 0.000000 13 C 3.431555 1.551604 0.000000 14 C 4.707763 2.535632 1.563690 0.000000 15 C 5.859417 3.902142 2.551011 1.528007 0.000000 16 C 5.394701 2.910450 2.514655 1.500355 2.483957 17 C 7.097000 4.665322 4.789338 3.907877 4.700392 18 C 6.752701 4.300378 4.265274 3.664077 4.343661 19 C 10.826399 8.914510 8.947675 8.912740 9.234723 20 C 7.606502 5.292200 5.287751 4.924156 5.460323 21 C 8.636636 6.386843 6.562952 6.147148 6.741523 22 C 9.598278 7.464888 7.630301 7.343790 7.854184 23 C 9.655964 7.625694 7.650225 7.540716 7.912683 24 C 8.748715 6.738378 6.591832 6.586929 6.858737 25 C 7.686802 5.524762 5.326617 5.223585 5.555367 26 C 3.253216 2.522849 1.519443 2.531537 3.012957 27 C 3.904063 3.609702 2.533850 3.603922 3.641840 28 C 4.466705 4.745448 3.805829 4.752584 4.655026 29 C 4.517377 5.092082 4.348087 5.118499 5.135891 30 C 3.955427 4.385806 3.843165 4.429836 4.712048 31 C 3.279766 3.093543 2.554022 3.137931 3.689503 32 H 3.128122 4.465440 5.111690 6.634267 7.548844 33 H 1.081809 2.835089 3.696915 4.727544 5.893121 34 H 4.686915 2.642528 1.925446 2.489649 3.033658 35 H 4.658420 2.757459 2.164009 1.094444 2.151367 36 H 7.965338 5.605617 5.841355 4.944105 5.710817 37 H 8.835753 6.577066 6.872462 6.320202 7.014860 38 H 10.448834 8.351209 8.605416 8.278686 8.827571 39 H 9.032605 7.174422 6.919293 7.059719 7.206930 40 H 7.102002 4.990461 4.576059 4.590835 4.797802 41 H 4.395467 3.863701 2.732699 3.839973 3.756307 42 H 5.334413 6.140026 5.431564 6.168701 6.102454 43 H 4.449265 5.054795 4.690722 5.112759 5.449192 44 H 2.654254 1.091819 2.191420 2.683933 4.145945 45 H 3.293086 1.092515 2.170706 2.847427 4.224424 46 H 6.176285 4.193933 2.780716 2.165357 1.092577 47 H 6.759948 4.699496 3.506469 2.169701 1.092228 48 H 5.800646 4.238800 2.808624 2.169914 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429527 0.000000 18 C 2.226749 1.375383 0.000000 19 C 7.733903 6.605779 5.692810 0.000000 20 C 3.590363 2.532471 1.463582 4.229275 0.000000 21 C 4.722852 3.010346 2.498938 3.714112 1.404351 22 C 5.977451 4.391543 3.769238 2.450723 2.425948 23 C 6.326375 5.207104 4.269193 1.423620 2.805656 24 C 5.537553 4.951811 3.761030 2.450526 2.426245 25 C 4.153882 3.776069 2.485131 3.715128 1.403702 26 C 3.852187 6.211788 5.752891 10.333664 6.776636 27 C 4.870996 7.232892 6.580765 10.624523 7.423094 28 C 6.121642 8.517581 7.930898 11.973691 8.804230 29 C 6.565111 8.951754 8.557039 12.992438 9.576837 30 C 5.853217 8.155843 7.944887 12.764798 9.092698 31 C 4.509909 6.791260 6.584687 11.500856 7.751888 32 H 7.065308 8.523572 7.758340 10.195689 8.081760 33 H 5.513687 7.235766 7.077185 11.540665 8.080436 34 H 2.487045 4.247612 3.239905 7.154401 3.849836 35 H 2.115814 4.249943 4.327374 9.799358 5.695719 36 H 3.488311 1.080457 2.219134 6.601920 2.938369 37 H 4.833357 2.705040 2.726221 4.579835 2.163734 38 H 6.867046 5.048349 4.643282 2.673726 3.409280 39 H 6.178435 5.896275 4.631377 2.673821 3.409654 40 H 3.771428 4.056173 2.687088 4.589991 2.152380 41 H 4.901094 7.160584 6.328634 9.895833 6.989017 42 H 7.629063 10.017779 9.635069 14.021325 10.651097 43 H 6.494791 8.699171 8.632820 13.636996 9.852050 44 H 3.084525 4.701651 4.655125 9.623418 5.808020 45 H 2.639395 3.937529 3.488151 7.937242 4.365984 46 H 2.767010 4.825334 4.180364 8.536239 5.059652 47 H 2.708466 4.544011 4.408517 9.406620 5.572493 48 H 3.437525 5.731066 5.398111 10.209155 6.506334 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789066 2.428053 1.403302 0.000000 25 C 2.415009 2.789304 2.413196 1.384814 0.000000 26 C 8.072059 9.120740 9.071886 7.944358 6.721538 27 C 8.778736 9.700741 9.456795 8.215365 7.112385 28 C 10.159821 11.086723 10.825886 9.566998 8.484670 29 C 10.891111 11.915589 11.783614 10.584022 9.423464 30 C 10.338515 11.457379 11.485789 10.383069 9.139522 31 C 8.975640 10.113891 10.196849 9.142635 7.870509 32 H 9.063249 9.639808 9.324725 8.371013 7.708611 33 H 9.088165 10.144899 10.312078 9.439376 8.297423 34 H 5.211095 6.095478 5.911614 4.755065 3.561381 35 H 6.809650 8.078170 8.404003 7.535915 6.158991 36 H 2.898634 4.227131 5.275318 5.303097 4.311759 37 H 1.085391 2.131239 3.391080 3.874356 3.404057 38 H 2.146045 1.084669 2.159607 3.410363 3.873956 39 H 3.873867 3.410642 2.158424 1.084813 2.147431 40 H 3.397141 3.873804 3.396822 2.142150 1.084525 41 H 8.365916 9.175219 8.798007 7.500769 6.496667 42 H 11.970753 12.986850 12.829863 11.611530 10.470565 43 H 11.046781 12.216458 12.330556 11.277986 10.004106 44 H 6.797748 7.972442 8.294432 7.509213 6.250496 45 H 5.389688 6.443006 6.649492 5.852718 4.671890 46 H 6.402837 7.386504 7.277116 6.131666 4.909962 47 H 6.747335 7.899292 8.071744 7.124772 5.824981 48 H 7.806614 8.904870 8.910218 7.800926 6.525287 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408129 1.386632 0.000000 29 C 2.828755 2.432206 1.386566 0.000000 30 C 2.446462 2.789528 2.382399 1.390921 0.000000 31 C 1.395199 2.379447 2.719832 2.394035 1.385143 32 H 5.121759 5.021839 5.580600 6.189600 6.263236 33 H 3.351721 4.194561 4.598715 4.333506 3.507496 34 H 3.189629 3.605338 4.991299 5.874918 5.631634 35 H 2.730228 3.990992 4.939668 5.003168 4.067495 36 H 7.256190 8.303567 9.581143 9.978819 9.133354 37 H 8.383766 9.226836 10.589606 11.205602 10.530879 38 H 10.109154 10.735145 12.121751 12.918643 12.412784 39 H 8.161548 8.250214 9.554685 10.666845 10.606057 40 H 5.879715 6.152133 7.507982 8.502385 8.313935 41 H 2.149265 1.082558 2.147769 3.406706 3.871958 42 H 3.912272 3.407929 2.148866 1.083729 2.164060 43 H 3.413210 3.872912 3.380179 2.164190 1.083946 44 H 2.887113 4.170263 5.143556 5.208147 4.246312 45 H 3.452354 4.429958 5.664131 6.125573 5.460689 46 H 3.366712 3.675641 4.785124 5.527060 5.329140 47 H 4.011663 4.692361 5.618033 5.979692 5.464741 48 H 2.672923 3.128482 3.895206 4.275631 3.952006 31 32 33 34 35 31 C 0.000000 32 H 5.754312 0.000000 33 H 2.928148 4.162244 0.000000 34 H 4.428752 5.345861 5.239281 0.000000 35 H 2.810520 7.018831 4.429129 3.501416 0.000000 36 H 7.772571 9.376308 8.073470 5.288536 5.190406 37 H 9.150640 9.539987 9.182559 5.762467 6.831117 38 H 11.055265 10.493526 10.971983 7.133161 8.951901 39 H 9.437708 8.345972 9.794422 5.009985 8.069936 40 H 7.100230 7.116602 7.731867 2.712622 5.607714 41 H 3.369002 4.895300 4.887859 3.169034 4.475230 42 H 3.388173 6.862460 5.099392 6.928821 6.007455 43 H 2.136783 6.979812 3.772944 6.552503 4.550817 44 H 2.965811 5.171451 2.555131 3.554998 2.462230 45 H 4.145779 4.708027 3.724627 2.418395 3.245515 46 H 4.338531 7.418422 6.387777 2.589245 3.061178 47 H 4.487552 8.573537 6.703695 3.865206 2.511695 48 H 3.169390 7.582646 5.753111 3.682278 2.477031 36 37 38 39 40 36 H 0.000000 37 H 2.232927 0.000000 38 H 4.673072 2.455238 0.000000 39 H 6.325939 4.959136 4.305868 0.000000 40 H 4.797403 4.301061 4.958465 2.472270 0.000000 41 H 8.236929 8.925302 10.233027 7.430409 5.484548 42 H 11.040095 12.288093 13.994383 11.656322 9.531378 43 H 9.622539 11.153828 13.138076 11.555546 9.225462 44 H 5.560022 6.820446 8.792802 8.038936 5.806240 45 H 4.832953 5.591227 7.306234 6.366972 4.284667 46 H 5.849409 6.833001 8.404900 6.367545 4.052503 47 H 5.452247 6.920277 8.816637 7.554743 5.195003 48 H 6.738998 8.085789 9.890792 8.069058 5.695849 41 42 43 44 45 41 H 0.000000 42 H 4.291008 0.000000 43 H 4.955431 2.522601 0.000000 44 H 4.633158 6.217140 4.706650 0.000000 45 H 4.472658 7.183054 6.133179 1.771069 0.000000 46 H 3.469815 6.487817 6.182132 4.678487 4.366021 47 H 4.829271 6.895548 6.073859 4.789483 4.920581 48 H 3.436015 5.175263 4.688112 4.427315 4.789063 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770296 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): 0.2417275 0.0696943 0.0646243 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 3124.8542786691 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000036 -0.000042 0.000058 Rot= 1.000000 0.000002 -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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1457. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2959 2780. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 5 cycles NFock= 5 Conv=0.67D-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 0.000000183 0.000001013 0.000002723 2 9 0.000000147 0.000000320 0.000000482 3 9 -0.000002625 0.000000011 -0.000001265 4 8 -0.000001474 0.000000325 -0.000001537 5 7 -0.000003864 0.000004356 -0.000003393 6 7 0.000003039 -0.000000566 0.000001139 7 7 0.000000068 0.000002174 0.000002143 8 7 0.000000688 0.000000530 -0.000000941 9 7 0.000002665 -0.000002254 -0.000002602 10 6 0.000000511 -0.000001370 -0.000003443 11 6 0.000000576 -0.000005827 -0.000000388 12 6 0.000000626 -0.000002317 0.000002704 13 6 -0.000001009 0.000000532 0.000000814 14 6 -0.000000189 -0.000000405 0.000000196 15 6 -0.000001189 0.000000755 0.000001092 16 6 0.000000517 -0.000000050 0.000000806 17 6 0.000001433 0.000000513 0.000000465 18 6 0.000000937 -0.000000482 0.000001789 19 6 0.000003418 0.000001060 -0.000001182 20 6 0.000001785 -0.000000031 -0.000000546 21 6 0.000002526 -0.000000450 -0.000000331 22 6 0.000003142 -0.000000821 -0.000000673 23 6 0.000001896 -0.000001757 -0.000001424 24 6 0.000001080 -0.000000787 -0.000001118 25 6 0.000000807 0.000000255 -0.000000436 26 6 -0.000000248 -0.000000254 -0.000000637 27 6 -0.000001748 0.000000268 0.000000275 28 6 -0.000003592 0.000000973 -0.000000535 29 6 -0.000001855 -0.000000204 -0.000000053 30 6 -0.000002022 0.000000187 0.000001492 31 6 -0.000003468 0.000002014 0.000000929 32 1 0.000000518 -0.000000690 -0.000001837 33 1 -0.000000284 0.000000733 0.000000362 34 1 -0.000000204 -0.000000017 0.000000010 35 1 -0.000000658 0.000000809 0.000001744 36 1 0.000001808 0.000000077 0.000001645 37 1 0.000002542 -0.000000300 0.000000840 38 1 0.000003346 -0.000000740 -0.000000407 39 1 0.000001094 -0.000000896 -0.000001912 40 1 0.000000627 -0.000000443 -0.000000923 41 1 -0.000001848 -0.000000332 -0.000000698 42 1 -0.000003564 0.000000679 0.000000219 43 1 -0.000002408 0.000000861 0.000001193 44 1 0.000000086 0.000000717 0.000000465 45 1 0.000001210 0.000000183 0.000000201 46 1 -0.000001538 0.000000305 0.000000165 47 1 -0.000001642 0.000000657 0.000001418 48 1 -0.000001842 0.000000687 0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003387 RMS 0.000000516 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 DE= -3.88D-10 DEPred=-5.78D-10 R= 6.72D-01 Trust test= 6.72D-01 RLast= 4.20D-04 DXMaxT set to 1.05D-01 ITU= 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00207 0.00260 0.00329 0.00384 0.00681 Eigenvalues --- 0.00869 0.01046 0.01267 0.01528 0.01614 Eigenvalues --- 0.01718 0.01817 0.01876 0.02026 0.02048 Eigenvalues --- 0.02118 0.02121 0.02130 0.02154 0.02174 Eigenvalues --- 0.02183 0.02207 0.02208 0.02216 0.02230 Eigenvalues --- 0.02235 0.02248 0.02254 0.02268 0.02347 Eigenvalues --- 0.02437 0.02466 0.02622 0.03608 0.04434 Eigenvalues --- 0.04903 0.05039 0.05090 0.05433 0.05575 Eigenvalues --- 0.05625 0.05839 0.06250 0.06840 0.07192 Eigenvalues --- 0.07334 0.08222 0.08815 0.09633 0.12524 Eigenvalues --- 0.14744 0.15634 0.15710 0.15956 0.15992 Eigenvalues --- 0.15995 0.15998 0.16002 0.16004 0.16010 Eigenvalues --- 0.16015 0.16051 0.16137 0.16399 0.16775 Eigenvalues --- 0.18678 0.19264 0.20406 0.20988 0.22040 Eigenvalues --- 0.22495 0.22890 0.23368 0.23550 0.23712 Eigenvalues --- 0.24175 0.24437 0.24697 0.24819 0.24966 Eigenvalues --- 0.24977 0.25144 0.25377 0.25529 0.26104 Eigenvalues --- 0.29229 0.29808 0.29930 0.30394 0.31797 Eigenvalues --- 0.32800 0.33624 0.34121 0.34465 0.34534 Eigenvalues --- 0.34586 0.34686 0.34810 0.35214 0.35378 Eigenvalues --- 0.35396 0.35432 0.35478 0.35514 0.35529 Eigenvalues --- 0.35785 0.35949 0.36139 0.36707 0.37298 Eigenvalues --- 0.37997 0.38814 0.41432 0.41904 0.42309 Eigenvalues --- 0.42997 0.43669 0.45168 0.45236 0.45764 Eigenvalues --- 0.46666 0.46746 0.46890 0.47168 0.47563 Eigenvalues --- 0.47973 0.48953 0.49051 0.49889 0.51764 Eigenvalues --- 0.52979 0.53139 0.53692 0.55467 0.58288 Eigenvalues --- 0.62581 0.63891 1.22005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.43384619D-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= 2.06604539D-03 Quartic linear search produced a step of -0.24190. Iteration 1 RMS(Cart)= 0.00003924 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 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 -0.00000 0.00000 -0.00000 3.23569 R3 2.57081 -0.00000 -0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 -0.00000 -0.00000 -0.00000 -0.00000 2.66556 R6 1.84128 0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56781 0.00000 0.00000 0.00000 0.00000 2.56781 R8 2.54954 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.50726 0.00000 -0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 0.00000 2.56869 R12 2.50088 0.00000 0.00000 -0.00000 0.00000 2.50088 R13 2.47053 -0.00000 0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 0.00000 -0.00000 0.00000 0.00000 2.60593 R15 2.20972 0.00000 -0.00000 0.00000 0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R17 2.04432 0.00000 0.00000 0.00000 0.00000 2.04432 R18 2.93211 -0.00000 -0.00000 -0.00000 -0.00000 2.93210 R19 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R21 2.95495 -0.00000 0.00000 -0.00000 -0.00000 2.95494 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 2.83526 -0.00000 -0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 -0.00000 0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 -0.00000 -0.00000 0.00000 -0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 -0.00000 0.00000 0.00000 2.65384 R34 2.65261 -0.00000 -0.00000 -0.00000 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1.85407 -0.00000 0.00000 -0.00000 -0.00000 1.85407 A3 1.91533 -0.00000 -0.00000 0.00000 -0.00000 1.91533 A4 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12340 A5 2.23823 0.00000 -0.00000 0.00000 0.00000 2.23823 A6 1.77513 -0.00000 -0.00000 0.00000 0.00000 1.77513 A7 1.77907 0.00000 -0.00000 0.00000 0.00000 1.77907 A8 1.95384 -0.00000 -0.00000 0.00000 0.00000 1.95384 A9 2.02278 -0.00000 0.00000 -0.00000 -0.00000 2.02278 A10 2.11363 0.00000 -0.00000 0.00000 0.00000 2.11363 A11 2.14673 0.00000 -0.00000 0.00000 0.00000 2.14673 A12 1.93238 0.00000 0.00000 -0.00000 0.00000 1.93238 A13 2.13577 0.00000 -0.00000 0.00000 0.00000 2.13577 A14 2.21487 -0.00000 -0.00000 -0.00000 -0.00000 2.21487 A15 1.96930 -0.00000 -0.00000 -0.00000 -0.00000 1.96930 A16 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A17 1.88744 -0.00000 -0.00000 0.00000 -0.00000 1.88744 A18 1.93371 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A19 1.90463 0.00000 -0.00000 0.00001 0.00001 1.90464 A20 1.89105 0.00000 0.00000 0.00000 0.00000 1.89106 A21 1.91606 0.00000 -0.00000 0.00000 0.00000 1.91606 A22 1.92643 0.00000 0.00000 0.00000 0.00000 1.92643 A23 1.86507 -0.00000 -0.00000 -0.00000 -0.00000 1.86507 A24 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A25 1.92798 0.00000 0.00000 -0.00000 -0.00000 1.92798 A26 1.92650 0.00000 -0.00000 0.00000 0.00000 1.92650 A27 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A28 1.92496 -0.00000 -0.00000 0.00000 -0.00000 1.92496 A29 1.87953 -0.00000 -0.00000 0.00000 -0.00000 1.87953 A30 1.92357 0.00000 0.00000 -0.00000 -0.00000 1.92357 A31 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A32 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A33 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A34 1.93207 -0.00000 -0.00000 -0.00000 -0.00000 1.93207 A35 1.93152 -0.00000 -0.00000 0.00000 -0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89111 -0.00000 0.00000 -0.00000 0.00000 1.89111 A38 1.88866 0.00000 -0.00000 0.00000 0.00000 1.88867 A39 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D118 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D119 -3.14112 -0.00000 -0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D121 3.11516 -0.00000 0.00000 -0.00000 -0.00000 3.11516 D122 -0.00082 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D123 -0.02146 -0.00000 0.00000 -0.00000 -0.00000 -0.02146 D124 -3.13744 -0.00000 -0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.118188D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891652 8.116586 6.733555 2 9 0 -1.791246 10.947908 2.995261 3 9 0 2.398884 9.332534 -0.053696 4 8 0 1.185183 8.322356 4.473242 5 7 0 1.085643 11.291641 4.952719 6 7 0 2.378266 11.060924 5.302446 7 7 0 2.197712 12.987412 4.102685 8 7 0 -0.465055 7.305668 6.528156 9 7 0 3.545763 3.963879 12.095449 10 6 0 2.992571 12.109281 4.769587 11 6 0 1.004044 12.431698 4.235899 12 6 0 0.042837 10.326119 5.220619 13 6 0 0.057345 9.133334 4.228388 14 6 0 -1.257423 8.306308 4.408768 15 6 0 -1.270803 7.083275 3.492899 16 6 0 -1.414272 7.883972 5.839885 17 6 0 -2.158859 7.387537 8.098588 18 6 0 -0.863753 7.020008 7.816981 19 6 0 2.793511 4.485159 11.367624 20 6 0 0.071202 6.371770 8.737697 21 6 0 -0.239630 6.212134 10.097882 22 6 0 0.645960 5.594235 10.962628 23 6 0 1.877441 5.119737 10.481722 24 6 0 2.201043 5.276208 9.125236 25 6 0 1.305532 5.895018 8.269173 26 6 0 0.176056 9.633223 2.798448 27 6 0 1.249052 9.244242 1.995022 28 6 0 1.351786 9.726177 0.698900 29 6 0 0.421668 10.595626 0.149806 30 6 0 -0.649302 10.995990 0.941887 31 6 0 -0.749594 10.512730 2.236113 32 1 0 4.060003 12.245711 4.877521 33 1 0 0.064733 12.811500 3.856745 34 1 0 1.018019 7.872171 5.321051 35 1 0 -2.098069 8.957471 4.149711 36 1 0 -2.716543 7.258145 9.014904 37 1 0 -1.181032 6.584351 10.489402 38 1 0 0.396233 5.478589 12.011804 39 1 0 3.151489 4.909797 8.752121 40 1 0 1.553845 6.010535 7.219797 41 1 0 1.997855 8.568936 2.388960 42 1 0 0.536947 10.950926 -0.867515 43 1 0 -1.403178 11.680465 0.570261 44 1 0 -0.911715 10.854382 5.177717 45 1 0 0.181616 9.948526 6.236372 46 1 0 -0.410187 6.443315 3.701506 47 1 0 -2.181403 6.498959 3.642380 48 1 0 -1.227881 7.386540 2.443653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816858 0.000000 3 F 8.691092 5.427961 0.000000 4 O 4.666041 4.235219 4.794445 0.000000 5 N 5.391774 3.496611 5.534157 3.009395 0.000000 6 N 6.203970 4.766625 5.628144 3.100126 1.358828 7 N 7.519844 4.614949 5.538421 4.788035 2.198840 8 N 2.566740 5.244620 7.458626 2.824819 4.557920 9 N 9.350679 12.652025 13.331898 9.092123 10.524584 10 C 7.377185 5.232774 5.597038 4.206575 2.082894 11 C 6.327315 3.399186 5.472753 4.120174 1.349156 12 C 3.972687 2.950034 5.861447 2.424581 1.446183 13 C 4.000778 2.868897 4.884540 1.410552 2.498068 14 C 2.848040 3.043192 5.859633 2.443509 3.833804 15 C 3.767855 3.931144 5.577105 2.920318 5.039271 16 C 1.742242 4.197821 7.167481 2.969353 4.318430 17 C 1.712254 6.233404 9.540219 5.019924 5.972044 18 C 2.547287 6.287895 8.828371 4.132171 5.500090 19 C 8.184310 11.527514 12.413675 8.052533 9.507681 20 C 3.979884 7.575310 9.564143 4.819887 6.289696 21 C 4.688161 8.676537 10.943179 6.174115 7.350539 22 C 6.063169 9.903572 11.764652 7.060137 8.292934 23 C 6.765657 10.172215 11.358460 6.843817 8.324015 24 C 6.302653 9.256520 10.037217 5.652613 7.405366 25 C 4.990976 7.933214 9.070947 4.507276 6.338040 26 C 5.214987 2.374323 3.628512 2.354070 2.866807 27 C 6.393022 3.625792 2.350990 2.644906 3.600905 28 C 7.550802 4.079773 1.348247 4.030401 4.540538 29 C 7.776212 3.621838 2.355036 4.943967 4.898294 30 C 6.845621 2.350041 3.612438 4.794177 4.379980 31 C 5.527829 1.360413 4.068046 3.680468 3.369681 32 H 8.295785 6.282063 5.963457 4.880651 3.124536 33 H 6.249677 2.767633 5.730882 4.667750 2.133867 34 H 4.164185 4.770894 5.738236 0.974366 3.439915 35 H 2.830744 2.321365 6.167000 3.359730 4.028547 36 H 2.443796 7.120858 10.616505 6.081340 6.872194 37 H 4.402312 8.693396 11.468445 6.694312 7.612572 38 H 6.754934 10.770170 12.823408 8.095638 9.170470 39 H 7.132858 9.696951 9.882785 5.815559 7.709157 40 H 4.943109 7.308488 8.040738 3.608877 5.766189 41 H 6.556478 4.514909 2.590458 2.250660 3.849431 42 H 8.807102 4.510159 2.597749 5.987761 5.855961 43 H 7.273443 2.562784 4.511959 5.762792 5.054835 44 H 3.719719 2.354875 6.375246 3.362205 2.057002 45 H 3.612225 3.923742 6.697811 2.600039 2.066152 46 H 4.260379 4.764186 5.508177 2.582939 5.225831 47 H 3.560412 4.512663 6.532163 3.917781 5.946459 48 H 4.658794 3.647601 4.814257 3.289052 5.186292 6 7 8 9 10 6 N 0.000000 7 N 2.276704 0.000000 8 N 4.867113 6.727216 0.000000 9 N 9.893230 12.129537 7.632101 0.000000 10 C 1.326785 1.359291 6.174336 10.969131 0.000000 11 C 2.214730 1.323408 5.804211 11.829489 2.083990 12 C 2.449666 3.602186 3.330275 10.000594 3.476208 13 C 3.202481 4.410317 2.983654 10.039072 4.214820 14 C 4.648097 5.826180 2.474052 10.050490 5.714476 15 C 5.693141 6.874683 3.148249 10.340880 6.713197 16 C 4.976466 6.489175 1.307350 8.893883 6.198309 17 C 6.472843 8.142822 2.311263 7.761381 7.740435 18 C 5.758696 7.666712 1.378997 6.862146 7.075206 19 C 8.955417 11.199224 6.480276 1.169336 10.084689 20 C 6.253932 8.352970 2.458010 5.398612 7.563024 21 C 7.304817 9.369493 3.740264 4.834679 8.579871 22 C 8.057496 10.204206 4.881384 3.514285 9.290111 23 C 7.897686 10.133854 5.088838 2.592955 9.095369 24 C 6.935999 9.202646 4.239294 3.514632 8.141811 25 C 6.053000 8.273914 2.855880 4.836147 7.328728 26 C 3.627405 4.127798 4.442887 11.398711 4.236627 27 C 3.938846 4.399264 5.219725 11.626510 4.352759 28 C 4.901820 4.789258 6.568104 12.957582 4.994181 29 C 5.531227 4.949771 7.231420 14.015649 5.499370 30 C 5.308942 4.697010 6.697673 13.836586 5.399439 31 C 4.414343 4.277237 5.365429 12.591427 4.792834 32 H 2.100600 2.149097 6.899620 10.997803 1.081515 33 H 3.241450 2.154305 6.142580 12.580707 3.146208 34 H 3.466809 5.389043 1.994376 8.219288 4.707023 35 H 5.078473 5.890362 3.324483 10.950961 6.019365 36 H 7.362103 9.005792 3.354903 7.717410 8.611052 37 H 7.720935 9.654287 4.089547 5.638160 8.981097 38 H 8.950218 11.053592 5.843837 3.495838 10.156611 39 H 7.094681 9.368821 4.874998 3.496863 8.229119 40 H 5.464645 7.668622 2.496336 5.650533 6.728162 41 H 3.852677 4.743388 4.979429 10.854423 4.380740 42 H 6.439796 5.622126 8.305893 15.030310 6.256899 43 H 6.089066 5.210810 7.450867 14.726427 6.094327 44 H 3.298817 3.920975 3.823161 10.733273 4.121260 45 H 2.633424 4.225174 2.736424 9.025645 3.836898 46 H 5.626793 7.056011 2.955776 9.604968 6.694977 47 H 6.660175 7.841463 3.453163 10.520525 7.714681 48 H 5.888811 6.771768 4.155912 11.298648 6.747330 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431545 1.551603 0.000000 14 C 4.707755 2.535629 1.563689 0.000000 15 C 5.859403 3.902141 2.551011 1.528007 0.000000 16 C 5.394704 2.910453 2.514654 1.500355 2.483957 17 C 7.097033 4.665344 4.789344 3.907877 4.700382 18 C 6.752718 4.300392 4.265275 3.664077 4.343659 19 C 10.826411 8.914521 8.947671 8.912739 9.234725 20 C 7.606518 5.292213 5.287750 4.924156 5.460322 21 C 8.636697 6.386889 6.562969 6.147153 6.741513 22 C 9.598334 7.464929 7.630313 7.343793 7.854175 23 C 9.655978 7.625707 7.650222 7.540716 7.912684 24 C 8.748684 6.738360 6.591812 6.586924 6.858748 25 C 7.686766 5.524738 5.326594 5.223580 5.555380 26 C 3.253198 2.522849 1.519444 2.531540 3.012955 27 C 3.904028 3.609693 2.533848 3.603929 3.641851 28 C 4.466669 4.745442 3.805828 4.752590 4.655033 29 C 4.517353 5.092082 4.348087 5.118504 5.135887 30 C 3.955418 4.385811 3.843167 4.429838 4.712034 31 C 3.279760 3.093549 2.554025 3.137931 3.689489 32 H 3.128124 4.465442 5.111706 6.634278 7.548868 33 H 1.081809 2.835092 3.696902 4.727534 5.893098 34 H 4.686901 2.642523 1.925445 2.489653 3.033678 35 H 4.658410 2.757448 2.164007 1.094444 2.151367 36 H 7.965381 5.605644 5.841363 4.944104 5.710803 37 H 8.835854 6.577139 6.872495 6.320212 7.014844 38 H 10.448916 8.351265 8.605438 8.278691 8.827557 39 H 9.032540 7.174383 6.919259 7.059710 7.206947 40 H 7.101920 4.990403 4.576015 4.590826 4.797830 41 H 4.395427 3.863688 2.732695 3.839978 3.756327 42 H 5.334389 6.140025 5.431564 6.168706 6.102450 43 H 4.449266 5.054804 4.690724 5.112759 5.449173 44 H 2.654256 1.091820 2.191417 2.683929 4.145938 45 H 3.293087 1.092515 2.170710 2.847428 4.224431 46 H 6.176274 4.193937 2.780718 2.165357 1.092577 47 H 6.759935 4.699493 3.506469 2.169701 1.092228 48 H 5.800626 4.238796 2.808625 2.169913 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226750 1.375383 0.000000 19 C 7.733903 6.605782 5.692811 0.000000 20 C 3.590363 2.532472 1.463582 4.229276 0.000000 21 C 4.722855 3.010347 2.498939 3.714112 1.404351 22 C 5.977454 4.391545 3.769239 2.450723 2.425949 23 C 6.326375 5.207107 4.269195 1.423620 2.805657 24 C 5.537551 4.951814 3.761030 2.450526 2.426245 25 C 4.153879 3.776072 2.485131 3.715129 1.403702 26 C 3.852189 6.211797 5.752892 10.333654 6.776632 27 C 4.870995 7.232892 6.580757 10.624495 7.423078 28 C 6.121643 8.517585 7.930892 11.973659 8.804215 29 C 6.565116 8.951765 8.557040 12.992416 9.576830 30 C 5.853223 8.155861 7.944895 12.764791 9.092701 31 C 4.509915 6.791279 6.584696 11.500856 7.751893 32 H 7.065309 8.523578 7.758336 10.195666 8.081750 33 H 5.513695 7.235812 7.077212 11.540688 8.080461 34 H 2.487040 4.247604 3.239894 7.154388 3.849823 35 H 2.115813 4.249943 4.327374 9.799356 5.695718 36 H 3.488311 1.080457 2.219134 6.601926 2.938371 37 H 4.833366 2.705040 2.726224 4.579833 2.163735 38 H 6.867050 5.048350 4.643283 2.673726 3.409280 39 H 6.178431 5.896278 4.631376 2.673821 3.409654 40 H 3.771424 4.056178 2.687089 4.589990 2.152381 41 H 4.901089 7.160575 6.328617 9.895792 6.988991 42 H 7.629068 10.017790 9.635069 14.021300 10.651089 43 H 6.494799 8.699195 8.632832 13.636996 9.852058 44 H 3.084536 4.701688 4.655152 9.623442 5.808046 45 H 2.639401 3.937555 3.488171 7.937262 4.366005 46 H 2.767010 4.825323 4.180363 8.536241 5.059652 47 H 2.708465 4.543993 4.408514 9.406623 5.572492 48 H 3.437524 5.731057 5.398110 10.209156 6.506333 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789064 2.428052 1.403302 0.000000 25 C 2.415008 2.789303 2.413196 1.384814 0.000000 26 C 8.072073 9.120749 9.071878 7.944331 6.721511 27 C 8.778735 9.700734 9.456770 8.215323 7.112345 28 C 10.159821 11.086715 10.825859 9.566954 8.484630 29 C 10.891121 11.915593 11.783596 10.583985 9.423431 30 C 10.338537 11.457396 11.485785 10.383043 9.139498 31 C 8.975666 10.113913 10.196850 9.142617 7.870490 32 H 9.063281 9.639832 9.324707 8.370950 7.708548 33 H 9.088237 10.144965 10.312102 9.439356 8.297398 34 H 5.211095 6.095475 5.911601 4.755039 3.561351 35 H 6.809655 8.078174 8.404002 7.535908 6.158984 36 H 2.898634 4.227133 5.275323 5.303103 4.311765 37 H 1.085391 2.131238 3.391079 3.874354 3.404056 38 H 2.146045 1.084669 2.159607 3.410362 3.873955 39 H 3.873866 3.410641 2.158423 1.084813 2.147430 40 H 3.397141 3.873803 3.396821 2.142149 1.084524 41 H 8.365903 9.175198 8.797970 7.500717 6.496618 42 H 11.970762 12.986852 12.829843 11.611491 10.470530 43 H 11.046811 12.216483 12.330559 11.277966 10.004086 44 H 6.797807 7.972496 8.294457 7.509207 6.250486 45 H 5.389743 6.443056 6.649514 5.852707 4.671873 46 H 6.402824 7.386493 7.277117 6.131681 4.909980 47 H 6.747315 7.899275 8.071746 7.124793 5.825004 48 H 7.806605 8.904863 8.910218 7.800934 6.525297 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432206 1.386566 0.000000 30 C 2.446461 2.789527 2.382398 1.390921 0.000000 31 C 1.395200 2.379448 2.719832 2.394036 1.385143 32 H 5.121785 5.021859 5.580624 6.189633 6.263272 33 H 3.351691 4.194514 4.598664 4.333463 3.507467 34 H 3.189629 3.605333 4.991294 5.874914 5.631633 35 H 2.730237 3.991007 4.939686 5.003186 4.067508 36 H 7.256200 8.303569 9.581148 9.978833 9.133377 37 H 8.383798 9.226853 10.589625 11.205633 10.530923 38 H 10.109173 10.735146 12.121752 12.918657 12.412813 39 H 8.161505 8.250156 9.554623 10.666789 10.606014 40 H 5.879668 6.152075 7.507924 8.502332 8.313891 41 H 2.149265 1.082558 2.147770 3.406706 3.871958 42 H 3.912272 3.407929 2.148867 1.083729 2.164059 43 H 3.413209 3.872912 3.380179 2.164191 1.083946 44 H 2.887109 4.170253 5.143547 5.208143 4.246313 45 H 3.452356 4.429953 5.664126 6.125573 5.460694 46 H 3.366705 3.675643 4.785120 5.527047 5.329121 47 H 4.011663 4.692375 5.618045 5.979693 5.464731 48 H 2.672920 3.128502 3.895221 4.275626 3.951985 31 32 33 34 35 31 C 0.000000 32 H 5.754345 0.000000 33 H 2.928126 4.162244 0.000000 34 H 4.428753 5.345862 5.239267 0.000000 35 H 2.810528 7.018837 4.429118 3.501417 0.000000 36 H 7.772593 9.376317 8.073528 5.288528 5.190406 37 H 9.150687 9.540055 9.182671 5.762478 6.831130 38 H 11.055298 10.493576 10.972076 7.133164 8.951908 39 H 9.437672 8.345871 9.794369 5.009949 8.069925 40 H 7.100190 7.116496 7.731798 2.712570 5.607703 41 H 3.369002 4.895311 4.887812 3.169025 4.475243 42 H 3.388173 6.862494 5.099349 6.928818 6.007473 43 H 2.136783 6.979852 3.772928 6.552503 4.550828 44 H 2.965812 5.171449 2.555138 3.554996 2.462215 45 H 4.145786 4.708017 3.724635 2.418395 3.245505 46 H 4.338515 7.418451 6.387756 2.589272 3.061178 47 H 4.487540 8.573557 6.703675 3.865223 2.511695 48 H 3.169368 7.582676 5.753075 3.682299 2.477032 36 37 38 39 40 36 H 0.000000 37 H 2.232921 0.000000 38 H 4.673072 2.455236 0.000000 39 H 6.325946 4.959134 4.305867 0.000000 40 H 4.797411 4.301062 4.958464 2.472268 0.000000 41 H 8.236920 8.925305 10.233013 7.430342 5.484482 42 H 11.040110 12.288124 13.994396 11.656263 9.531325 43 H 9.622569 11.153882 13.138114 11.555508 9.225422 44 H 5.560065 6.820535 8.792873 8.038910 5.806197 45 H 4.832982 5.591310 7.306299 6.366940 4.284613 46 H 5.849395 6.832980 8.404883 6.367568 4.052541 47 H 5.452225 6.920242 8.816611 7.554775 5.195050 48 H 6.738986 8.085776 9.890780 8.069071 5.695870 41 42 43 44 45 41 H 0.000000 42 H 4.291009 0.000000 43 H 4.955432 2.522600 0.000000 44 H 4.633144 6.217135 4.706655 0.000000 45 H 4.472647 7.183055 6.133188 1.771072 0.000000 46 H 3.469828 6.487802 6.182108 4.678487 4.366037 47 H 4.829292 6.895548 6.073841 4.789476 4.920586 48 H 3.436048 5.175259 4.688082 4.427301 4.789068 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770296 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): 0.2417265 0.0696944 0.0646242 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 3124.8539698982 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000034 -0.000005 0.000009 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2408 617. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 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 0.000000260 -0.000000024 0.000002192 2 9 -0.000000150 0.000000550 0.000000901 3 9 -0.000002699 0.000000009 -0.000001317 4 8 -0.000001239 -0.000000031 -0.000000938 5 7 -0.000002461 0.000003010 -0.000002476 6 7 0.000002486 -0.000001473 -0.000000021 7 7 0.000000652 0.000000326 -0.000001313 8 7 0.000000444 -0.000000038 -0.000000478 9 7 0.000002804 -0.000001487 -0.000002348 10 6 -0.000000401 0.000000086 -0.000001202 11 6 0.000000153 -0.000002841 0.000001981 12 6 0.000000250 -0.000001115 0.000001271 13 6 -0.000000614 0.000000546 0.000000465 14 6 -0.000000425 -0.000000194 0.000000444 15 6 -0.000001281 0.000000778 0.000001225 16 6 0.000000496 0.000000731 0.000000888 17 6 0.000001643 0.000001062 0.000000918 18 6 0.000000733 -0.000000662 0.000001473 19 6 0.000003196 -0.000000504 -0.000001730 20 6 0.000001573 -0.000000121 -0.000000325 21 6 0.000002388 -0.000000426 -0.000000191 22 6 0.000002829 -0.000000639 -0.000000594 23 6 0.000002079 -0.000001058 -0.000001130 24 6 0.000001416 -0.000000694 -0.000001305 25 6 0.000001001 -0.000000164 -0.000000598 26 6 -0.000000741 0.000000020 -0.000000464 27 6 -0.000001960 0.000000114 0.000000147 28 6 -0.000003232 0.000000713 -0.000000481 29 6 -0.000002008 0.000000104 -0.000000047 30 6 -0.000002324 0.000000363 0.000001440 31 6 -0.000002734 0.000001192 0.000000947 32 1 0.000000413 -0.000000646 -0.000001785 33 1 -0.000000065 0.000000432 0.000000388 34 1 -0.000000216 -0.000000096 -0.000000348 35 1 -0.000000663 0.000000652 0.000001532 36 1 0.000001898 0.000000262 0.000001686 37 1 0.000002543 -0.000000222 0.000000773 38 1 0.000003303 -0.000000681 -0.000000343 39 1 0.000001179 -0.000000868 -0.000001940 40 1 0.000000605 -0.000000427 -0.000000950 41 1 -0.000001841 -0.000000086 -0.000000993 42 1 -0.000003452 0.000000637 0.000000119 43 1 -0.000002299 0.000000821 0.000001189 44 1 0.000000247 0.000000412 0.000000818 45 1 0.000001110 0.000000091 0.000000061 46 1 -0.000001452 0.000000295 0.000000223 47 1 -0.000001539 0.000000625 0.000001326 48 1 -0.000001908 0.000000664 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003452 RMS 0.000001329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002386 RMS 0.000000292 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.30D-10 DEPred=-2.12D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.38D-04 DXMaxT set to 1.05D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00213 0.00259 0.00315 0.00381 0.00649 Eigenvalues --- 0.00854 0.01068 0.01266 0.01551 0.01638 Eigenvalues --- 0.01722 0.01817 0.01879 0.02026 0.02048 Eigenvalues --- 0.02120 0.02122 0.02130 0.02150 0.02174 Eigenvalues --- 0.02180 0.02202 0.02208 0.02215 0.02230 Eigenvalues --- 0.02235 0.02247 0.02253 0.02267 0.02342 Eigenvalues --- 0.02430 0.02587 0.02904 0.03616 0.04433 Eigenvalues --- 0.04882 0.05043 0.05251 0.05404 0.05577 Eigenvalues --- 0.05627 0.05867 0.06396 0.06903 0.07241 Eigenvalues --- 0.07297 0.08246 0.08933 0.09609 0.12502 Eigenvalues --- 0.14408 0.15639 0.15697 0.15961 0.15979 Eigenvalues --- 0.15995 0.15999 0.16002 0.16005 0.16009 Eigenvalues --- 0.16014 0.16042 0.16138 0.16395 0.16730 Eigenvalues --- 0.18629 0.19237 0.20150 0.21018 0.22041 Eigenvalues --- 0.22512 0.22891 0.23370 0.23544 0.23706 Eigenvalues --- 0.24293 0.24431 0.24609 0.24697 0.24964 Eigenvalues --- 0.24985 0.25076 0.25450 0.25503 0.26122 Eigenvalues --- 0.29256 0.29662 0.29954 0.30323 0.32158 Eigenvalues --- 0.33075 0.33558 0.34054 0.34454 0.34533 Eigenvalues --- 0.34570 0.34657 0.34734 0.35214 0.35376 Eigenvalues --- 0.35397 0.35431 0.35477 0.35519 0.35531 Eigenvalues --- 0.35793 0.35951 0.36161 0.36595 0.37010 Eigenvalues --- 0.38043 0.38848 0.41428 0.41919 0.42306 Eigenvalues --- 0.43007 0.43639 0.45178 0.45247 0.45781 Eigenvalues --- 0.46618 0.46701 0.46897 0.47024 0.47299 Eigenvalues --- 0.47979 0.48267 0.49077 0.49749 0.50612 Eigenvalues --- 0.52473 0.53149 0.53561 0.55427 0.57863 Eigenvalues --- 0.62658 0.63504 1.22014 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.39861245D-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= 2.12574629D-03 Quartic linear search produced a step of 0.26017. Iteration 1 RMS(Cart)= 0.00003831 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 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 -0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 -0.00000 -0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 -0.00000 -0.00000 -0.00000 -0.00000 2.66556 R6 1.84129 0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56781 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54953 -0.00000 -0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 0.00000 0.00000 0.00000 2.50088 R13 2.47053 -0.00000 -0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 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 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 -0.00000 -0.00000 -0.00000 -0.00000 2.95494 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 2.83526 -0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 0.00000 -0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 -0.00000 -0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 0.00000 -0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 0.00000 0.00000 0.00000 2.65384 R34 2.65261 -0.00000 -0.00000 -0.00000 -0.00000 2.65261 R35 2.61429 0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 0.00000 -0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 -0.00000 -0.00000 -0.00000 -0.00000 2.65435 R38 2.04973 -0.00000 -0.00000 0.00000 -0.00000 2.04973 R39 2.65186 -0.00000 -0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 0.00000 -0.00000 -0.00000 -0.00000 2.61692 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 2.63758 R44 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62035 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 -0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 -0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 -0.00000 -0.00000 -0.00000 1.55996 A2 1.85407 -0.00000 -0.00000 -0.00000 -0.00000 1.85407 A3 1.91533 0.00000 -0.00000 -0.00000 -0.00000 1.91533 A4 2.12340 -0.00000 -0.00000 -0.00000 -0.00000 2.12340 A5 2.23823 0.00000 0.00000 0.00000 0.00001 2.23824 A6 1.77513 -0.00000 0.00000 -0.00000 -0.00000 1.77513 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95384 -0.00000 0.00000 0.00000 0.00000 1.95385 A9 2.02278 0.00000 -0.00000 0.00000 -0.00000 2.02278 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14673 -0.00000 0.00000 0.00000 0.00000 2.14673 A12 1.93238 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13577 -0.00000 0.00000 0.00000 0.00000 2.13578 A14 2.21487 -0.00000 -0.00000 -0.00000 -0.00000 2.21486 A15 1.96930 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 -0.00000 -0.00000 -0.00000 -0.00000 1.87561 A17 1.88744 -0.00000 -0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 -0.00000 -0.00000 -0.00000 -0.00000 1.93370 A19 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A20 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A21 1.91606 0.00000 0.00000 -0.00000 -0.00000 1.91606 A22 1.92643 -0.00000 0.00000 -0.00000 -0.00000 1.92643 A23 1.86507 -0.00000 -0.00000 -0.00000 -0.00000 1.86507 A24 1.90176 -0.00000 -0.00000 -0.00000 -0.00000 1.90176 A25 1.92798 0.00000 -0.00000 0.00000 0.00000 1.92798 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92651 A27 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A28 1.92496 -0.00000 -0.00000 -0.00000 -0.00000 1.92496 A29 1.87953 -0.00000 -0.00000 -0.00000 -0.00000 1.87953 A30 1.92357 0.00000 -0.00000 -0.00000 -0.00000 1.92357 A31 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A32 1.88910 0.00000 -0.00000 -0.00000 -0.00000 1.88910 A33 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93207 -0.00000 -0.00000 0.00000 -0.00000 1.93207 A35 1.93152 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89111 0.00000 0.00000 -0.00000 -0.00000 1.89111 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98745 0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.14163 0.00000 0.00000 0.00000 0.00000 2.14163 A41 2.15410 -0.00000 -0.00000 -0.00000 -0.00000 2.15410 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A44 2.24935 -0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.99133 -0.00000 -0.00000 -0.00000 -0.00000 1.99133 A46 2.08863 -0.00000 -0.00000 0.00000 -0.00000 2.08863 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.09692 0.00000 0.00000 0.00000 0.00000 2.09693 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 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A53 2.07478 -0.00000 -0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A55 2.10002 0.00000 -0.00000 -0.00000 -0.00000 2.10002 A56 2.09094 -0.00000 -0.00000 -0.00000 -0.00000 2.09094 A57 2.09634 0.00000 0.00000 0.00000 0.00000 2.09634 A58 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A59 2.08916 -0.00000 -0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A61 2.09076 -0.00000 -0.00000 -0.00000 -0.00000 2.09076 A62 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 -0.00000 -0.00000 -0.00000 2.09172 A66 2.10609 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A67 2.13514 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09226 0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A71 2.10099 -0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06898 -0.00000 -0.00000 -0.00000 -0.00000 2.06898 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A75 2.06176 -0.00000 -0.00000 -0.00000 -0.00000 2.06176 A76 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A77 2.12011 -0.00000 -0.00000 -0.00000 -0.00000 2.12011 A78 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 A79 2.12003 -0.00000 -0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 0.00000 -0.00000 -0.00000 -0.00000 2.08322 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 -0.00000 -0.00000 -0.00000 -0.00000 2.15135 A84 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 A85 3.14169 0.00000 0.00001 0.00001 0.00001 3.14171 D1 0.00031 0.00000 -0.00000 0.00002 0.00001 0.00033 D2 3.13703 0.00000 -0.00000 0.00001 0.00001 3.13703 D3 0.00465 -0.00000 0.00000 -0.00002 -0.00001 0.00464 D4 -3.12168 -0.00000 0.00000 -0.00001 -0.00001 -3.12169 D5 1.23532 -0.00000 -0.00000 -0.00000 -0.00001 1.23531 D6 -0.86136 0.00000 -0.00000 -0.00000 -0.00000 -0.86137 D7 -2.95663 0.00000 -0.00000 -0.00000 -0.00000 -2.95664 D8 0.01022 0.00000 -0.00000 0.00001 0.00001 0.01023 D9 3.04141 0.00000 0.00000 0.00002 0.00002 3.04143 D10 -0.01252 0.00000 -0.00000 -0.00000 -0.00000 -0.01252 D11 -3.13612 -0.00000 0.00000 0.00000 0.00000 -3.13611 D12 -3.03443 0.00000 -0.00001 -0.00001 -0.00002 -3.03444 D13 0.12516 -0.00000 -0.00000 -0.00001 -0.00001 0.12515 D14 -1.34122 -0.00000 -0.00001 -0.00001 -0.00002 -1.34124 D15 2.80518 -0.00000 -0.00001 -0.00001 -0.00002 2.80516 D16 0.76719 -0.00000 -0.00001 -0.00001 -0.00002 0.76717 D17 1.66795 -0.00000 -0.00000 -0.00000 -0.00001 1.66795 D18 -0.46883 -0.00000 -0.00000 -0.00000 -0.00000 -0.46884 D19 -2.50682 0.00000 -0.00000 -0.00000 -0.00000 -2.50682 D20 -0.00512 -0.00000 0.00000 -0.00001 -0.00001 -0.00513 D21 3.12648 -0.00000 -0.00000 -0.00000 -0.00000 3.12647 D22 -0.00198 0.00000 -0.00001 0.00001 0.00000 -0.00198 D23 -3.13336 0.00000 -0.00000 0.00000 -0.00000 -3.13337 D24 0.00857 -0.00000 0.00001 -0.00001 0.00000 0.00857 D25 3.13116 -0.00000 -0.00000 -0.00001 -0.00001 3.13115 D26 -0.00521 -0.00000 0.00000 -0.00001 -0.00001 -0.00522 D27 3.14130 -0.00000 0.00000 -0.00001 -0.00000 3.14130 D28 0.00899 -0.00000 -0.00000 -0.00000 -0.00000 0.00899 D29 -3.13969 0.00000 -0.00000 0.00001 0.00001 -3.13968 D30 1.22754 0.00000 -0.00000 0.00001 0.00001 1.22755 D31 -2.94403 -0.00000 0.00000 0.00000 0.00000 -2.94402 D32 -0.82489 0.00000 0.00000 0.00001 0.00001 -0.82488 D33 -2.95177 0.00000 -0.00000 0.00001 0.00000 -2.95176 D34 -0.84015 -0.00000 -0.00000 0.00000 0.00000 -0.84015 D35 1.27899 0.00000 -0.00000 0.00001 0.00001 1.27900 D36 -0.87104 0.00000 -0.00000 0.00001 0.00001 -0.87103 D37 1.24058 -0.00000 -0.00000 0.00000 0.00000 1.24058 D38 -2.92346 0.00000 0.00000 0.00001 0.00001 -2.92345 D39 -0.99620 0.00000 -0.00000 0.00001 0.00001 -0.99619 D40 1.14323 0.00000 -0.00000 0.00001 0.00001 1.14324 D41 -3.08196 0.00000 -0.00000 0.00001 0.00000 -3.08195 D42 -3.10146 0.00000 -0.00000 0.00001 0.00001 -3.10145 D43 -0.96203 0.00000 -0.00000 0.00001 0.00001 -0.96202 D44 1.09597 0.00000 -0.00000 0.00001 0.00001 1.09598 D45 1.06169 -0.00000 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0.00000 2.28031 D64 -0.86663 -0.00000 0.00000 -0.00000 -0.00000 -0.86664 D65 -1.85341 0.00000 0.00000 0.00000 0.00000 -1.85341 D66 1.28283 -0.00000 0.00000 -0.00000 -0.00000 1.28283 D67 0.22821 0.00000 0.00000 0.00000 0.00001 0.22822 D68 -2.91873 0.00000 0.00000 -0.00000 -0.00000 -2.91873 D69 -0.00864 0.00000 -0.00000 0.00002 0.00001 -0.00863 D70 3.14059 0.00000 -0.00000 0.00000 0.00000 3.14059 D71 3.11604 0.00000 0.00000 0.00001 0.00001 3.11605 D72 -0.01791 -0.00000 0.00000 -0.00000 -0.00000 -0.01791 D73 3.00542 0.00000 0.00001 0.00005 0.00007 3.00549 D74 -0.13624 0.00000 0.00001 0.00006 0.00007 -0.13617 D75 -0.14419 0.00000 0.00001 0.00007 0.00008 -0.14412 D76 2.99733 0.00000 0.00001 0.00007 0.00008 2.99741 D77 3.13745 -0.00000 -0.00000 0.00000 0.00000 3.13745 D78 -0.01546 -0.00000 0.00000 0.00001 0.00001 -0.01546 D79 -0.00407 0.00000 0.00000 0.00000 0.00000 -0.00407 D80 3.12620 0.00000 0.00000 0.00001 0.00001 3.12620 D81 -3.13881 0.00000 0.00000 -0.00000 -0.00000 -3.13881 D82 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0.00414 0.00000 0.00000 0.00000 0.00000 0.00414 D101 -3.12480 -0.00000 0.00000 -0.00000 -0.00000 -3.12481 D102 0.01458 -0.00000 0.00000 0.00000 0.00000 0.01458 D103 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00586 D104 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13353 D105 0.00863 0.00000 -0.00000 0.00001 0.00001 0.00863 D106 3.12431 0.00000 0.00000 0.00000 0.00000 3.12431 D107 -3.10992 0.00000 0.00000 0.00001 0.00001 -3.10991 D108 0.00576 0.00000 0.00000 0.00000 0.00000 0.00577 D109 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D110 0.00125 -0.00000 -0.00000 -0.00000 -0.00000 0.00125 D111 0.00266 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D112 -3.13813 -0.00000 -0.00000 -0.00000 -0.00000 -3.13813 D113 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 D117 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D118 3.13254 -0.00000 -0.00000 -0.00000 -0.00000 3.13254 D119 -3.14112 -0.00000 0.00000 -0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 -0.00000 -0.00000 -0.00001 -0.00001 3.11516 D122 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D123 -0.02146 -0.00000 -0.00000 -0.00000 -0.00001 -0.02146 D124 -3.13745 -0.00000 -0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.761111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891657 8.116601 6.733563 2 9 0 -1.791239 10.947928 2.995251 3 9 0 2.398881 9.332511 -0.053697 4 8 0 1.185166 8.322338 4.473224 5 7 0 1.085652 11.291623 4.952719 6 7 0 2.378274 11.060903 5.302456 7 7 0 2.197729 12.987401 4.102710 8 7 0 -0.465065 7.305669 6.528151 9 7 0 3.545779 3.963894 12.095437 10 6 0 2.992582 12.109267 4.769614 11 6 0 1.004060 12.431683 4.235906 12 6 0 0.042843 10.326105 5.220620 13 6 0 0.057335 9.133326 4.228381 14 6 0 -1.257437 8.306311 4.408767 15 6 0 -1.270831 7.083276 3.492902 16 6 0 -1.414281 7.883980 5.839886 17 6 0 -2.158855 7.387564 8.098597 18 6 0 -0.863757 7.020017 7.816982 19 6 0 2.793527 4.485181 11.367618 20 6 0 0.071202 6.371779 8.737695 21 6 0 -0.239653 6.212080 10.097867 22 6 0 0.645941 5.594185 10.962611 23 6 0 1.877452 5.119752 10.481717 24 6 0 2.201076 5.276284 9.125244 25 6 0 1.305561 5.895091 8.269183 26 6 0 0.176048 9.633218 2.798441 27 6 0 1.249042 9.244230 1.995018 28 6 0 1.351783 9.726162 0.698896 29 6 0 0.421673 10.595616 0.149798 30 6 0 -0.649296 10.995990 0.941878 31 6 0 -0.749594 10.512734 2.236105 32 1 0 4.060013 12.245698 4.877561 33 1 0 0.064755 12.811492 3.856748 34 1 0 1.018004 7.872154 5.321034 35 1 0 -2.098079 8.957480 4.149714 36 1 0 -2.716532 7.258190 9.014920 37 1 0 -1.181081 6.584239 10.489381 38 1 0 0.396194 5.478490 12.011776 39 1 0 3.151544 4.909923 8.752136 40 1 0 1.553895 6.010653 7.219817 41 1 0 1.997839 8.568916 2.388958 42 1 0 0.536954 10.950914 -0.867523 43 1 0 -1.403165 11.680471 0.570249 44 1 0 -0.911706 10.854373 5.177729 45 1 0 0.181631 9.948506 6.236369 46 1 0 -0.410220 6.443309 3.701508 47 1 0 -2.181436 6.498968 3.642388 48 1 0 -1.227910 7.386537 2.443655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816877 0.000000 3 F 8.691094 5.427961 0.000000 4 O 4.666042 4.235223 4.794431 0.000000 5 N 5.391767 3.496614 5.534157 3.009398 0.000000 6 N 6.203963 4.766633 5.628156 3.100141 1.358830 7 N 7.519835 4.614952 5.538448 4.788046 2.198839 8 N 2.566740 5.244633 7.458619 2.824819 4.557909 9 N 9.350683 12.652031 13.331875 9.092121 10.524555 10 C 7.377177 5.232783 5.597070 4.206594 2.082895 11 C 6.327308 3.399184 5.472759 4.120174 1.349153 12 C 3.972681 2.950049 5.861447 2.424579 1.446183 13 C 4.000777 2.868904 4.884537 1.410551 2.498069 14 C 2.848042 3.043207 5.859636 2.443506 3.833802 15 C 3.767853 3.931160 5.577115 2.920313 5.039272 16 C 1.742243 4.197836 7.167480 2.969352 4.318421 17 C 1.712254 6.233416 9.540214 5.019922 5.972022 18 C 2.547288 6.287909 8.828365 4.132172 5.500074 19 C 8.184314 11.527519 12.413653 8.052531 9.507650 20 C 3.979885 7.575321 9.564131 4.819886 6.289675 21 C 4.688162 8.676568 10.943181 6.174132 7.350560 22 C 6.063171 9.903597 11.764648 7.060151 8.292946 23 C 6.765661 10.172222 11.358441 6.843815 8.323987 24 C 6.302656 9.256508 10.037184 5.652593 7.405298 25 C 4.990980 7.933201 9.070917 4.507252 6.337969 26 C 5.214990 2.374324 3.628512 2.354066 2.866811 27 C 6.393023 3.625791 2.350991 2.644895 3.600904 28 C 7.550806 4.079773 1.348247 4.030390 4.540540 29 C 7.776222 3.621837 2.355036 4.943959 4.898300 30 C 6.845632 2.350040 3.612438 4.794171 4.379988 31 C 5.527840 1.360412 4.068048 3.680467 3.369687 32 H 8.295776 6.282074 5.963500 4.880675 3.124537 33 H 6.249674 2.767627 5.730884 4.667748 2.133866 34 H 4.164185 4.770901 5.738223 0.974366 3.439913 35 H 2.830745 2.321383 6.167006 3.359727 4.028546 36 H 2.443794 7.120867 10.616500 6.081337 6.872165 37 H 4.402314 8.693449 11.468462 6.694345 7.612632 38 H 6.754934 10.770206 12.823412 8.095660 9.170505 39 H 7.132861 9.696924 9.882737 5.815522 7.709058 40 H 4.943116 7.308458 8.040693 3.608825 5.766076 41 H 6.556474 4.514908 2.590459 2.250645 3.849427 42 H 8.807111 4.510157 2.597751 5.987752 5.855969 43 H 7.273459 2.562782 4.511959 5.762788 5.054844 44 H 3.719707 2.354897 6.375254 3.362202 2.057002 45 H 3.612226 3.923762 6.697804 2.600036 2.066150 46 H 4.260375 4.764200 5.508185 2.582935 5.225832 47 H 3.560409 4.512680 6.532175 3.917777 5.946459 48 H 4.658793 3.647615 4.814270 3.289044 5.186296 6 7 8 9 10 6 N 0.000000 7 N 2.276703 0.000000 8 N 4.867103 6.727207 0.000000 9 N 9.893190 12.129493 7.632104 0.000000 10 C 1.326786 1.359291 6.174328 10.969085 0.000000 11 C 2.214729 1.323408 5.804199 11.829455 2.083990 12 C 2.449666 3.602187 3.330261 10.000570 3.476209 13 C 3.202491 4.410326 2.983652 10.039066 4.214835 14 C 4.648102 5.826186 2.474051 10.050492 5.714486 15 C 5.693151 6.874698 3.148246 10.340884 6.713216 16 C 4.976459 6.489168 1.307350 8.893885 6.198304 17 C 6.472818 8.142795 2.311262 7.761385 7.740408 18 C 5.758678 7.666693 1.378999 6.862148 7.075187 19 C 8.955375 11.199178 6.480278 1.169335 10.084640 20 C 6.253905 8.352943 2.458011 5.398614 7.562995 21 C 7.304834 9.369510 3.740269 4.834680 8.579886 22 C 8.057503 10.204212 4.881388 3.514286 9.290115 23 C 7.897648 10.133815 5.088841 2.592955 9.095326 24 C 6.935916 9.202564 4.239293 3.514633 8.141723 25 C 6.052916 8.273833 2.855878 4.836148 7.328642 26 C 3.627420 4.127815 4.442887 11.398705 4.236651 27 C 3.938859 4.399284 5.219720 11.626496 4.352787 28 C 4.901834 4.789285 6.568101 12.957566 4.994213 29 C 5.531244 4.949801 7.231421 14.015637 5.499401 30 C 5.308958 4.697034 6.697676 13.836579 5.399465 31 C 4.414358 4.277254 5.365434 12.591425 4.792856 32 H 2.100600 2.149097 6.899613 10.997748 1.081515 33 H 3.241450 2.154303 6.142572 12.580681 3.146207 34 H 3.466814 5.389046 1.994375 8.219288 4.707032 35 H 5.078477 5.890368 3.324481 10.950961 6.019374 36 H 7.362069 9.005755 3.354903 7.717416 8.611013 37 H 7.720992 9.654346 4.089557 5.638159 8.981154 38 H 8.950250 11.053624 5.843842 3.495838 10.156641 39 H 7.094561 9.368702 4.874994 3.496864 8.228991 40 H 5.464513 7.668500 2.496331 5.650531 6.728031 41 H 3.852687 4.743407 4.979418 10.854404 4.380767 42 H 6.439813 5.622159 8.305893 15.030297 6.256933 43 H 6.089082 5.210833 7.450873 14.726424 6.094352 44 H 3.298815 3.920977 3.823144 10.733246 4.121260 45 H 2.633413 4.225167 2.736409 9.025617 3.836887 46 H 5.626803 7.056026 2.955772 9.604972 6.694998 47 H 6.660182 7.841476 3.453162 10.520534 7.714697 48 H 5.888826 6.771790 4.155909 11.298650 6.747356 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431545 1.551602 0.000000 14 C 4.707753 2.535626 1.563688 0.000000 15 C 5.859407 3.902139 2.551012 1.528006 0.000000 16 C 5.394695 2.910443 2.514651 1.500355 2.483956 17 C 7.097010 4.665324 4.789338 3.907877 4.700384 18 C 6.752701 4.300376 4.265272 3.664079 4.343660 19 C 10.826374 8.914495 8.947665 8.912741 9.234730 20 C 7.606494 5.292193 5.287745 4.924156 5.460323 21 C 8.636716 6.386904 6.562983 6.147158 6.741503 22 C 9.598343 7.464935 7.630324 7.343797 7.854168 23 C 9.655946 7.625683 7.650217 7.540717 7.912689 24 C 8.748611 6.738304 6.591788 6.586922 6.858763 25 C 7.686693 5.524678 5.326567 5.223577 5.555397 26 C 3.253201 2.522853 1.519445 2.531543 3.012962 27 C 3.904030 3.609692 2.533846 3.603930 3.641860 28 C 4.466676 4.745445 3.805826 4.752594 4.655043 29 C 4.517366 5.092090 4.348088 5.118510 5.135898 30 C 3.955430 4.385823 3.843169 4.429845 4.712045 31 C 3.279767 3.093561 2.554029 3.137940 3.689500 32 H 3.128124 4.465443 5.111724 6.634291 7.548893 33 H 1.081809 2.835097 3.696900 4.727533 5.893101 34 H 4.686896 2.642517 1.925443 2.489649 3.033671 35 H 4.658409 2.757448 2.164005 1.094444 2.151368 36 H 7.965350 5.605619 5.841355 4.944104 5.710807 37 H 8.835914 6.577187 6.872528 6.320224 7.014827 38 H 10.448950 8.351289 8.605458 8.278697 8.827543 39 H 9.032435 7.174305 6.919222 7.059704 7.206969 40 H 7.101807 4.990309 4.575967 4.590821 4.797863 41 H 4.395427 3.863681 2.732689 3.839975 3.756331 42 H 5.334403 6.140034 5.431565 6.168711 6.102461 43 H 4.449280 5.054819 4.690728 5.112769 5.449185 44 H 2.654260 1.091820 2.191416 2.683925 4.145936 45 H 3.293085 1.092515 2.170710 2.847429 4.224429 46 H 6.176277 4.193933 2.780719 2.165357 1.092577 47 H 6.759937 4.699490 3.506469 2.169700 1.092228 48 H 5.800633 4.238798 2.808625 2.169912 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733906 6.605786 5.692813 0.000000 20 C 3.590363 2.532473 1.463582 4.229279 0.000000 21 C 4.722859 3.010345 2.498940 3.714112 1.404351 22 C 5.977457 4.391545 3.769239 2.450723 2.425949 23 C 6.326378 5.207111 4.269197 1.423620 2.805659 24 C 5.537550 4.951819 3.761031 2.450527 2.426246 25 C 4.153878 3.776077 2.485132 3.715130 1.403702 26 C 3.852190 6.211795 5.752892 10.333647 6.776630 27 C 4.870994 7.232887 6.580753 10.624481 7.423070 28 C 6.121644 8.517582 7.930889 11.973643 8.804207 29 C 6.565120 8.951767 8.557041 12.992405 9.576826 30 C 5.853230 8.155866 7.944899 12.764784 9.092701 31 C 4.509922 6.791283 6.584702 11.500853 7.751896 32 H 7.065306 8.523547 7.758315 10.195609 8.081718 33 H 5.513689 7.235794 7.077201 11.540659 8.080445 34 H 2.487038 4.247601 3.239895 7.154386 3.849822 35 H 2.115812 4.249942 4.327374 9.799357 5.695717 36 H 3.488310 1.080457 2.219134 6.601933 2.938373 37 H 4.833374 2.705035 2.726226 4.579831 2.163736 38 H 6.867054 5.048347 4.643283 2.673725 3.409281 39 H 6.178428 5.896284 4.631376 2.673822 3.409654 40 H 3.771423 4.056187 2.687092 4.589989 2.152381 41 H 4.901082 7.160564 6.328607 9.895774 6.988977 42 H 7.629072 10.017793 9.635070 14.021287 10.651085 43 H 6.494808 8.699203 8.632840 13.636993 9.852062 44 H 3.084521 4.701661 4.655131 9.623413 5.808021 45 H 2.639394 3.937536 3.488154 7.937230 4.365982 46 H 2.767008 4.825323 4.180361 8.536246 5.059651 47 H 2.708464 4.543998 4.408515 9.406634 5.572496 48 H 3.437523 5.731059 5.398110 10.209159 6.506333 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403301 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072088 9.120760 9.071873 7.944309 6.721488 27 C 8.778741 9.700736 9.456758 8.215295 7.112318 28 C 10.159828 11.086718 10.825846 9.566925 8.484603 29 C 10.891134 11.915601 11.783587 10.583960 9.423407 30 C 10.338556 11.457410 11.485781 10.383022 9.139477 31 C 8.975687 10.113929 10.196850 9.142598 7.870471 32 H 9.063293 9.639832 9.324658 8.370854 7.708457 33 H 9.088260 10.144979 10.312078 9.439294 8.297336 34 H 5.211111 6.095488 5.911601 4.755020 3.561327 35 H 6.809661 8.078178 8.404003 7.535903 6.158978 36 H 2.898629 4.227132 5.275329 5.303112 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410360 3.873953 39 H 3.873864 3.410639 2.158423 1.084813 2.147430 40 H 3.397140 3.873801 3.396820 2.142147 1.084524 41 H 8.365902 9.175194 8.797953 7.500685 6.496586 42 H 11.970775 12.986859 12.829834 11.611465 10.470506 43 H 11.046834 12.216501 12.330558 11.277947 10.004068 44 H 6.797816 7.972497 8.294430 7.509152 6.250427 45 H 5.389761 6.443063 6.649485 5.852642 4.671800 46 H 6.402809 7.386482 7.277120 6.131699 4.910000 47 H 6.747298 7.899264 8.071755 7.124822 5.825036 48 H 7.806597 8.904856 8.910221 7.800945 6.525309 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379448 2.719833 2.394037 1.385143 32 H 5.121814 5.021894 5.580664 6.189671 6.263303 33 H 3.351690 4.194512 4.598666 4.333471 3.507475 34 H 3.189625 3.605323 4.991284 5.874907 5.631629 35 H 2.730241 3.991010 4.939693 5.003196 4.067519 36 H 7.256196 8.303562 9.581144 9.978834 9.133380 37 H 8.383831 9.226876 10.589650 11.205665 10.530962 38 H 10.109193 10.735157 12.121763 12.918675 12.412837 39 H 8.161469 8.250113 9.554579 10.666748 10.605976 40 H 5.879626 6.152030 7.507881 8.502293 8.313854 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912272 3.407930 2.148867 1.083729 2.164059 43 H 3.413209 3.872911 3.380179 2.164191 1.083946 44 H 2.887116 4.170257 5.143558 5.208161 4.246334 45 H 3.452360 4.429947 5.664124 6.125579 5.460705 46 H 3.366714 3.675652 4.785130 5.527056 5.329130 47 H 4.011670 4.692384 5.618057 5.979706 5.464743 48 H 2.672928 3.128512 3.895234 4.275639 3.951997 31 32 33 34 35 31 C 0.000000 32 H 5.754370 0.000000 33 H 2.928128 4.162243 0.000000 34 H 4.428753 5.345875 5.239263 0.000000 35 H 2.810539 7.018848 4.429118 3.501413 0.000000 36 H 7.772595 9.376275 8.073503 5.288525 5.190404 37 H 9.150728 9.540111 9.182734 5.762509 6.831144 38 H 11.055324 10.493603 10.972113 7.133184 8.951915 39 H 9.437639 8.345732 9.794278 5.009917 8.069916 40 H 7.100154 7.116360 7.731700 2.712516 5.607694 41 H 3.369002 4.895348 4.887808 3.169010 4.475241 42 H 3.388173 6.862536 5.099359 6.928810 6.007483 43 H 2.136782 6.979880 3.772939 6.552502 4.550841 44 H 2.965830 5.171448 2.555148 3.554989 2.462214 45 H 4.145799 4.708004 3.724640 2.418386 3.245510 46 H 4.338526 7.418477 6.387758 2.589264 3.061179 47 H 4.487552 8.573578 6.703676 3.865217 2.511694 48 H 3.169380 7.582709 5.753081 3.682290 2.477033 36 37 38 39 40 36 H 0.000000 37 H 2.232902 0.000000 38 H 4.673066 2.455233 0.000000 39 H 6.325957 4.959133 4.305865 0.000000 40 H 4.797425 4.301063 4.958462 2.472264 0.000000 41 H 8.236908 8.925319 10.233017 7.430296 5.484432 42 H 11.040112 12.288155 13.994413 11.656221 9.531286 43 H 9.622575 11.153926 13.138143 11.555473 9.225388 44 H 5.560033 6.820576 8.792891 8.038835 5.806112 45 H 4.832959 5.591367 7.306327 6.366850 4.284503 46 H 5.849397 6.832957 8.404864 6.367596 4.052584 47 H 5.452232 6.920209 8.816587 7.554818 5.195108 48 H 6.738990 8.085764 9.890769 8.069087 5.695895 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522599 0.000000 44 H 4.633142 6.217154 4.706680 0.000000 45 H 4.472633 7.183061 6.133204 1.771073 0.000000 46 H 3.469833 6.487811 6.182118 4.678483 4.366030 47 H 4.829297 6.895562 6.073854 4.789471 4.920582 48 H 3.436054 5.175271 4.688094 4.427305 4.789067 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417256 0.0696946 0.0646243 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 3124.8539184745 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000036 -0.000006 0.000012 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2020 90. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 Conv=0.74D-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 0.000000798 0.000001002 0.000002283 2 9 -0.000000746 0.000000243 0.000001862 3 9 -0.000002968 0.000000115 -0.000001147 4 8 -0.000000614 -0.000000648 0.000000109 5 7 -0.000000422 0.000000927 -0.000001353 6 7 0.000001745 -0.000000486 0.000000328 7 7 0.000000836 0.000000304 -0.000001239 8 7 0.000000563 0.000000094 0.000000329 9 7 0.000003013 -0.000000990 -0.000002165 10 6 -0.000000692 -0.000001017 -0.000001627 11 6 -0.000000504 -0.000000407 0.000001258 12 6 -0.000000161 -0.000000099 0.000000024 13 6 -0.000000224 0.000000553 0.000000036 14 6 -0.000001007 -0.000000082 0.000000603 15 6 -0.000001234 0.000000745 0.000001020 16 6 -0.000000005 -0.000000173 0.000000982 17 6 0.000000959 -0.000000018 0.000000885 18 6 0.000001363 0.000000271 0.000000630 19 6 0.000002747 -0.000001504 -0.000002195 20 6 0.000001612 -0.000000216 -0.000000055 21 6 0.000002264 -0.000000381 0.000000178 22 6 0.000002764 -0.000000560 -0.000000463 23 6 0.000002182 -0.000000528 -0.000000942 24 6 0.000001644 -0.000000719 -0.000001377 25 6 0.000001047 -0.000000488 -0.000000892 26 6 -0.000001410 0.000000502 0.000000363 27 6 -0.000001771 -0.000000107 -0.000000683 28 6 -0.000002931 0.000000442 -0.000000535 29 6 -0.000002399 0.000000299 0.000000200 30 6 -0.000002192 0.000000593 0.000000741 31 6 -0.000001802 0.000000795 0.000000951 32 1 0.000000319 -0.000000665 -0.000001840 33 1 -0.000000207 0.000000139 0.000000383 34 1 0.000000063 -0.000000177 -0.000000415 35 1 -0.000000855 0.000000767 0.000001298 36 1 0.000001779 0.000000136 0.000001678 37 1 0.000002581 -0.000000182 0.000000699 38 1 0.000003257 -0.000000616 -0.000000355 39 1 0.000001261 -0.000000831 -0.000001991 40 1 0.000000547 -0.000000367 -0.000000943 41 1 -0.000001822 0.000000071 -0.000001188 42 1 -0.000003355 0.000000569 0.000000138 43 1 -0.000002211 0.000000776 0.000001262 44 1 0.000000225 0.000000362 0.000000851 45 1 0.000000885 -0.000000015 0.000000106 46 1 -0.000001489 0.000000278 0.000000226 47 1 -0.000001470 0.000000678 0.000001241 48 1 -0.000001963 0.000000617 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003355 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001520 RMS 0.000000232 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 13 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -8.05D-11 DEPred=-7.76D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.61D-04 DXMaxT set to 1.05D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 0 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00203 0.00241 0.00266 0.00377 0.00629 Eigenvalues --- 0.00832 0.01066 0.01271 0.01547 0.01637 Eigenvalues --- 0.01720 0.01817 0.01893 0.02028 0.02048 Eigenvalues --- 0.02120 0.02121 0.02130 0.02151 0.02173 Eigenvalues --- 0.02178 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02235 0.02249 0.02252 0.02267 0.02346 Eigenvalues --- 0.02469 0.02679 0.03495 0.03818 0.04463 Eigenvalues --- 0.04948 0.05052 0.05307 0.05438 0.05578 Eigenvalues --- 0.05627 0.05858 0.06599 0.06748 0.07221 Eigenvalues --- 0.07308 0.08229 0.08880 0.09563 0.12481 Eigenvalues --- 0.14252 0.15645 0.15673 0.15966 0.15972 Eigenvalues --- 0.15996 0.15999 0.16000 0.16005 0.16009 Eigenvalues --- 0.16014 0.16050 0.16138 0.16430 0.16791 Eigenvalues --- 0.18630 0.19252 0.20100 0.21042 0.22041 Eigenvalues --- 0.22516 0.22888 0.23345 0.23540 0.23721 Eigenvalues --- 0.24096 0.24408 0.24552 0.24689 0.24962 Eigenvalues --- 0.24983 0.25056 0.25499 0.25620 0.26111 Eigenvalues --- 0.29255 0.29563 0.29968 0.30323 0.31724 Eigenvalues --- 0.33134 0.33812 0.34031 0.34461 0.34517 Eigenvalues --- 0.34566 0.34636 0.34825 0.35214 0.35388 Eigenvalues --- 0.35407 0.35440 0.35487 0.35530 0.35553 Eigenvalues --- 0.35792 0.35954 0.36098 0.36649 0.37948 Eigenvalues --- 0.38766 0.39170 0.41424 0.41917 0.42303 Eigenvalues --- 0.42990 0.43654 0.45192 0.45500 0.45749 Eigenvalues --- 0.46520 0.46682 0.46876 0.46960 0.47254 Eigenvalues --- 0.47971 0.48577 0.49185 0.49608 0.51782 Eigenvalues --- 0.52602 0.53187 0.53749 0.55591 0.57863 Eigenvalues --- 0.62678 0.63452 1.22032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.63046843D-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= 2.03058642D-03 Quartic linear search produced a step of -0.18593. Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 -0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 -0.00000 0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 -0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 0.00000 -0.00000 0.00000 2.66556 R6 1.84129 0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 0.00000 -0.00000 0.00000 0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R10 2.50726 -0.00000 -0.00000 0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 -0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 -0.00000 -0.00000 0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 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 2.06324 0.00000 -0.00000 0.00000 0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 0.00000 -0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 -0.00000 -0.00000 -0.00000 -0.00000 2.06401 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 2.76577 0.00000 0.00000 0.00000 0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 0.00000 -0.00000 0.00000 0.00000 2.65384 R34 2.65261 -0.00000 0.00000 0.00000 0.00000 2.65261 R35 2.61429 0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 -0.00000 0.00000 -0.00000 0.00000 2.65435 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65186 0.00000 0.00000 -0.00000 0.00000 2.65186 R40 2.61692 0.00000 0.00000 -0.00000 -0.00000 2.61692 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 2.63758 0.00000 0.00000 -0.00000 0.00000 2.63758 R44 2.63655 -0.00000 -0.00000 -0.00000 -0.00000 2.63655 R45 2.62035 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 0.00000 -0.00000 0.00000 0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 -0.00000 0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85407 0.00000 0.00000 0.00000 0.00000 1.85407 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12340 -0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 -0.00000 -0.00000 0.00000 0.00000 2.23824 A6 1.77513 -0.00000 0.00000 -0.00000 -0.00000 1.77513 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95385 -0.00000 -0.00000 0.00000 -0.00000 1.95385 A9 2.02278 0.00000 0.00000 0.00000 0.00000 2.02278 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14673 -0.00000 -0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 0.00000 -0.00000 0.00000 0.00000 1.93239 A13 2.13578 -0.00000 -0.00000 0.00000 0.00000 2.13578 A14 2.21486 -0.00000 0.00000 -0.00000 -0.00000 2.21486 A15 1.96930 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A17 1.88744 -0.00000 0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A19 1.90464 -0.00000 -0.00000 0.00000 0.00000 1.90464 A20 1.89106 0.00000 -0.00000 0.00000 0.00000 1.89106 A21 1.91606 0.00000 0.00000 0.00000 0.00000 1.91607 A22 1.92643 -0.00000 0.00000 -0.00000 -0.00000 1.92643 A23 1.86507 0.00000 0.00000 0.00000 0.00000 1.86507 A24 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A25 1.92798 -0.00000 -0.00000 -0.00000 -0.00000 1.92798 A26 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92651 A27 1.94073 -0.00000 -0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 0.00000 0.00000 -0.00000 -0.00000 1.92496 A29 1.87953 -0.00000 0.00000 -0.00000 -0.00000 1.87952 A30 1.92357 0.00000 0.00000 0.00000 0.00000 1.92357 A31 1.90458 -0.00000 -0.00000 0.00000 0.00000 1.90458 A32 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A33 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A34 1.93207 -0.00000 0.00000 -0.00000 -0.00000 1.93207 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 -0.00000 0.00000 -0.00000 1.89360 A37 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A38 1.88867 -0.00000 -0.00000 0.00000 0.00000 1.88867 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.14163 0.00000 -0.00000 0.00000 0.00000 2.14164 A41 2.15410 -0.00000 0.00000 -0.00000 -0.00000 2.15409 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A44 2.24935 -0.00000 -0.00000 0.00000 0.00000 2.24935 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20319 0.00000 -0.00000 0.00000 0.00000 2.20319 A48 2.11561 0.00000 -0.00000 0.00000 0.00000 2.11561 A49 2.09693 -0.00000 -0.00000 0.00000 -0.00000 2.09693 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 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A53 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A55 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A56 2.09094 0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09634 0.00000 -0.00000 0.00000 0.00000 2.09634 A58 2.09768 -0.00000 -0.00000 0.00000 0.00000 2.09768 A59 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 -0.00000 -0.00000 0.00000 0.00000 2.09239 A61 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A64 2.08073 -0.00000 -0.00000 0.00000 0.00000 2.08073 A65 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A67 2.13515 -0.00000 -0.00000 -0.00000 -0.00000 2.13515 A68 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 A69 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A73 2.07487 0.00000 -0.00000 0.00000 0.00000 2.07487 A74 2.13933 0.00000 0.00000 -0.00000 -0.00000 2.13933 A75 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 A76 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.07992 -0.00000 -0.00000 0.00000 0.00000 2.07992 A79 2.12003 -0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08322 0.00000 0.00000 0.00000 0.00000 2.08322 A81 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 A85 3.14171 -0.00000 -0.00000 -0.00000 -0.00001 3.14170 D1 0.00033 -0.00000 -0.00000 -0.00001 -0.00001 0.00031 D2 3.13703 -0.00000 -0.00000 0.00000 -0.00000 3.13703 D3 0.00464 0.00000 0.00000 0.00001 0.00001 0.00465 D4 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12169 D5 1.23531 0.00000 0.00000 -0.00000 0.00000 1.23531 D6 -0.86137 -0.00000 0.00000 -0.00000 0.00000 -0.86137 D7 -2.95664 0.00000 0.00000 0.00000 0.00000 -2.95663 D8 0.01023 -0.00000 -0.00000 -0.00001 -0.00001 0.01021 D9 3.04143 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 3.13254 D119 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 0.00000 0.00000 0.00000 0.00000 3.11516 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 -3.13745 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.696986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891636 8.116654 6.733579 2 9 0 -1.791224 10.947926 2.995264 3 9 0 2.398869 9.332492 -0.053710 4 8 0 1.185178 8.322336 4.473231 5 7 0 1.085649 11.291636 4.952707 6 7 0 2.378277 11.060931 5.302436 7 7 0 2.197701 12.987426 4.102689 8 7 0 -0.465063 7.305667 6.528155 9 7 0 3.545759 3.963856 12.095435 10 6 0 2.992569 12.109298 4.769582 11 6 0 1.004039 12.431697 4.235900 12 6 0 0.042853 10.326107 5.220620 13 6 0 0.057348 9.133326 4.228384 14 6 0 -1.257426 8.306312 4.408769 15 6 0 -1.270817 7.083273 3.492911 16 6 0 -1.414273 7.883989 5.839891 17 6 0 -2.158844 7.387599 8.098609 18 6 0 -0.863753 7.020028 7.816990 19 6 0 2.793510 4.485148 11.367615 20 6 0 0.071200 6.371778 8.737700 21 6 0 -0.239669 6.212049 10.097865 22 6 0 0.645921 5.594144 10.962607 23 6 0 1.877440 5.119730 10.481717 24 6 0 2.201077 5.276289 9.125250 25 6 0 1.305567 5.895107 8.269192 26 6 0 0.176058 9.633215 2.798443 27 6 0 1.249046 9.244220 1.995014 28 6 0 1.351778 9.726149 0.698889 29 6 0 0.421666 10.595603 0.149796 30 6 0 -0.649296 10.995982 0.941882 31 6 0 -0.749586 10.512730 2.236111 32 1 0 4.060000 12.245739 4.877518 33 1 0 0.064727 12.811497 3.856750 34 1 0 1.018015 7.872153 5.321041 35 1 0 -2.098066 8.957481 4.149711 36 1 0 -2.716520 7.258240 9.014934 37 1 0 -1.181105 6.584191 10.489377 38 1 0 0.396162 5.478426 12.011767 39 1 0 3.151552 4.909943 8.752145 40 1 0 1.553912 6.010690 7.219831 41 1 0 1.997843 8.568905 2.388949 42 1 0 0.536940 10.950898 -0.867528 43 1 0 -1.403167 11.680462 0.570256 44 1 0 -0.911702 10.854367 5.177734 45 1 0 0.181654 9.948514 6.236369 46 1 0 -0.410210 6.443303 3.701527 47 1 0 -2.181425 6.498970 3.642391 48 1 0 -1.227885 7.386530 2.443663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816845 0.000000 3 F 8.691087 5.427961 0.000000 4 O 4.666036 4.235219 4.794441 0.000000 5 N 5.391736 3.496587 5.534167 3.009410 0.000000 6 N 6.203944 4.766608 5.628163 3.100156 1.358831 7 N 7.519798 4.614920 5.538472 4.788066 2.198839 8 N 2.566740 5.244623 7.458624 2.824823 4.557927 9 N 9.350684 12.652024 13.331891 9.092122 10.524593 10 C 7.377151 5.232750 5.597078 4.206610 2.082894 11 C 6.327265 3.399154 5.472785 4.120192 1.349152 12 C 3.972651 2.950035 5.861454 2.424581 1.446183 13 C 4.000766 2.868898 4.884539 1.410551 2.498069 14 C 2.848043 3.043199 5.859630 2.443507 3.833801 15 C 3.767872 3.931160 5.577105 2.920310 5.039271 16 C 1.742243 4.197821 7.167479 2.969352 4.318422 17 C 1.712254 6.233393 9.540213 5.019918 5.972013 18 C 2.547288 6.287894 8.828370 4.132172 5.500084 19 C 8.184315 11.527512 12.413668 8.052532 9.507687 20 C 3.979886 7.575309 9.564140 4.819888 6.289697 21 C 4.688163 8.676565 10.943196 6.174140 7.350601 22 C 6.063172 9.903596 11.764664 7.060158 8.292990 23 C 6.765663 10.172214 11.358455 6.843816 8.324021 24 C 6.302658 9.256493 10.037192 5.652587 7.405315 25 C 4.990981 7.933184 9.070922 4.507244 6.337978 26 C 5.214978 2.374322 3.628512 2.354068 2.866805 27 C 6.393016 3.625790 2.350991 2.644903 3.600911 28 C 7.550796 4.079772 1.348247 4.030397 4.540544 29 C 7.776204 3.621838 2.355036 4.943965 4.898295 30 C 6.845610 2.350041 3.612439 4.794174 4.379973 31 C 5.527818 1.360411 4.068048 3.680468 3.369669 32 H 8.295755 6.282040 5.963504 4.880691 3.124537 33 H 6.249622 2.767600 5.730915 4.667765 2.133865 34 H 4.164182 4.770895 5.738231 0.974366 3.439929 35 H 2.830745 2.321372 6.166993 3.359727 4.028539 36 H 2.443793 7.120841 10.616498 6.081333 6.872151 37 H 4.402316 8.693454 11.468481 6.694360 7.612682 38 H 6.754935 10.770209 12.823432 8.095671 9.170558 39 H 7.132863 9.696904 9.882741 5.815510 7.709066 40 H 4.943119 7.308433 8.040692 3.608806 5.766066 41 H 6.556473 4.514907 2.590458 2.250656 3.849443 42 H 8.807093 4.510157 2.597752 5.987759 5.855964 43 H 7.273432 2.562784 4.511959 5.762790 5.054826 44 H 3.719659 2.354886 6.375264 3.362203 2.057001 45 H 3.612208 3.923752 6.697807 2.600033 2.066149 46 H 4.260389 4.764203 5.508189 2.582935 5.225837 47 H 3.560441 4.512675 6.532160 3.917777 5.946457 48 H 4.658812 3.647623 4.814248 3.289035 5.186289 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867132 6.727227 0.000000 9 N 9.893246 12.129553 7.632103 0.000000 10 C 1.326786 1.359291 6.174356 10.969154 0.000000 11 C 2.214730 1.323409 5.804212 11.829495 2.083989 12 C 2.449666 3.602188 3.330268 10.000583 3.476209 13 C 3.202493 4.410329 2.983655 10.039069 4.214834 14 C 4.648107 5.826184 2.474050 10.050489 5.714486 15 C 5.693156 6.874698 3.148238 10.340869 6.713216 16 C 4.976470 6.489168 1.307350 8.893885 6.198311 17 C 6.472821 8.142784 2.311262 7.761387 7.740408 18 C 5.758701 7.666705 1.378999 6.862148 7.075209 19 C 8.955431 11.199235 6.480278 1.169336 10.084707 20 C 6.253942 8.352971 2.458010 5.398614 7.563034 21 C 7.304891 9.369559 3.740272 4.834679 8.579948 22 C 8.057565 10.204270 4.881390 3.514285 9.290185 23 C 7.897700 10.133865 5.088841 2.592955 9.095387 24 C 6.935949 9.202595 4.239290 3.514633 8.141763 25 C 6.052940 8.273853 2.855874 4.836148 7.328670 26 C 3.627412 4.127812 4.442889 11.398708 4.236639 27 C 3.938863 4.399299 5.219725 11.626506 4.352789 28 C 4.901835 4.789298 6.568104 12.957578 4.994210 29 C 5.531235 4.949797 7.231420 14.015645 5.499386 30 C 5.308941 4.697015 6.697672 13.836583 5.399440 31 C 4.414340 4.277235 5.365431 12.591426 4.792831 32 H 2.100599 2.149097 6.899646 10.997833 1.081515 33 H 3.241451 2.154303 6.142577 12.580710 3.146206 34 H 3.466838 5.389069 1.994380 8.219288 4.707055 35 H 5.078477 5.890356 3.324483 10.950963 6.019365 36 H 7.362069 9.005737 3.354903 7.717421 8.611009 37 H 7.721060 9.654405 4.089563 5.638158 8.981226 38 H 8.950322 11.053693 5.843845 3.495838 10.156723 39 H 7.094583 9.368725 4.874990 3.496865 8.229021 40 H 5.464514 7.668500 2.496325 5.650531 6.728036 41 H 3.852704 4.743435 4.979427 10.854417 4.380785 42 H 6.439804 5.622156 8.305892 15.030307 6.256918 43 H 6.089061 5.210805 7.450868 14.726426 6.094320 44 H 3.298815 3.920976 3.823139 10.733250 4.121258 45 H 2.633411 4.225165 2.736425 9.025629 3.836886 46 H 5.626816 7.056039 2.955758 9.604948 6.695009 47 H 6.660189 7.841472 3.453157 10.520522 7.714697 48 H 5.888821 6.771783 4.155901 11.298631 6.747345 11 12 13 14 15 11 C 0.000000 12 C 2.515365 0.000000 13 C 3.431550 1.551602 0.000000 14 C 4.707750 2.535627 1.563688 0.000000 15 C 5.859406 3.902138 2.551011 1.528005 0.000000 16 C 5.394689 2.910439 2.514650 1.500356 2.483957 17 C 7.096990 4.665310 4.789333 3.907877 4.700389 18 C 6.752704 4.300376 4.265272 3.664078 4.343657 19 C 10.826413 8.914509 8.947667 8.912739 9.234715 20 C 7.606511 5.292199 5.287746 4.924155 5.460315 21 C 8.636751 6.386925 6.562993 6.147160 6.741492 22 C 9.598384 7.464957 7.630333 7.343798 7.854155 23 C 9.655979 7.625695 7.650220 7.540715 7.912676 24 C 8.748629 6.738303 6.591783 6.586917 6.858752 25 C 7.686701 5.524672 5.326559 5.223572 5.555389 26 C 3.253204 2.522852 1.519445 2.531541 3.012961 27 C 3.904050 3.609697 2.533848 3.603927 3.641853 28 C 4.466694 4.745449 3.805828 4.752588 4.655035 29 C 4.517372 5.092091 4.348088 5.118502 5.135891 30 C 3.955420 4.385819 3.843167 4.429837 4.712041 31 C 3.279754 3.093555 2.554027 3.137934 3.689499 32 H 3.128123 4.465442 5.111723 6.634292 7.548894 33 H 1.081809 2.835098 3.696905 4.727526 5.893098 34 H 4.686915 2.642521 1.925444 2.489651 3.033667 35 H 4.658397 2.757448 2.164006 1.094444 2.151368 36 H 7.965324 5.605602 5.841348 4.944104 5.710815 37 H 8.835958 6.577219 6.872546 6.320231 7.014818 38 H 10.449000 8.351318 8.605471 8.278700 8.827529 39 H 9.032446 7.174295 6.919210 7.059697 7.206958 40 H 7.101798 4.990287 4.575949 4.590813 4.797859 41 H 4.395456 3.863690 2.732693 3.839974 3.756324 42 H 5.334409 6.140035 5.431565 6.168703 6.102453 43 H 4.449263 5.054813 4.690726 5.112760 5.449181 44 H 2.654258 1.091821 2.191416 2.683918 4.145930 45 H 3.293082 1.092515 2.170711 2.847438 4.224434 46 H 6.176286 4.193933 2.780721 2.165356 1.092577 47 H 6.759932 4.699489 3.506469 2.169699 1.092228 48 H 5.800630 4.238795 2.808621 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605788 5.692814 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722862 3.010345 2.498941 3.714112 1.404351 22 C 5.977459 4.391546 3.769240 2.450723 2.425950 23 C 6.326378 5.207114 4.269198 1.423619 2.805660 24 C 5.537549 4.951822 3.761031 2.450527 2.426246 25 C 4.153876 3.776080 2.485132 3.715129 1.403702 26 C 3.852188 6.211788 5.752891 10.333651 6.776631 27 C 4.870993 7.232885 6.580756 10.624490 7.423076 28 C 6.121642 8.517578 7.930890 11.973654 8.804213 29 C 6.565113 8.951757 8.557038 12.992412 9.576827 30 C 5.853220 8.155851 7.944892 12.764787 9.092698 31 C 4.509913 6.791269 6.584695 11.500854 7.751892 32 H 7.065316 8.523554 7.758343 10.195691 8.081766 33 H 5.513676 7.235765 7.077195 11.540687 8.080451 34 H 2.487041 4.247600 3.239896 7.154387 3.849824 35 H 2.115814 4.249943 4.327377 9.799358 5.695719 36 H 3.488310 1.080457 2.219135 6.601937 2.938376 37 H 4.833380 2.705034 2.726228 4.579830 2.163737 38 H 6.867056 5.048347 4.643284 2.673726 3.409281 39 H 6.178425 5.896287 4.631377 2.673823 3.409654 40 H 3.771420 4.056191 2.687092 4.589989 2.152382 41 H 4.901086 7.160568 6.328615 9.895787 6.988988 42 H 7.629065 10.017782 9.635067 14.021296 10.651086 43 H 6.494796 8.699185 8.632830 13.636994 9.852056 44 H 3.084505 4.701632 4.655117 9.623417 5.808016 45 H 2.639402 3.937532 3.488161 7.937244 4.365993 46 H 2.767005 4.825323 4.180352 8.536223 5.059635 47 H 2.708469 4.544012 4.408518 9.406622 5.572492 48 H 3.437524 5.731065 5.398107 10.209141 6.506323 21 22 23 24 25 21 C 0.000000 22 C 1.383421 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403301 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072098 9.120769 9.071877 7.944305 6.721482 27 C 8.778755 9.700750 9.456767 8.215297 7.112317 28 C 10.159840 11.086731 10.825855 9.566929 8.484604 29 C 10.891143 11.915611 11.783593 10.583959 9.423403 30 C 10.338561 11.457416 11.485783 10.383017 9.139469 31 C 8.975692 10.113934 10.196850 9.142591 7.870461 32 H 9.063365 9.639915 9.324732 8.370905 7.708494 33 H 9.088283 10.145008 10.312100 9.439303 8.297336 34 H 5.211119 6.095494 5.911601 4.755014 3.561319 35 H 6.809668 8.078184 8.404005 7.535901 6.158975 36 H 2.898628 4.227133 5.275334 5.303118 4.311779 37 H 1.085390 2.131235 3.391077 3.874352 3.404056 38 H 2.146044 1.084669 2.159606 3.410360 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147429 40 H 3.397140 3.873801 3.396820 2.142146 1.084524 41 H 8.365920 9.175212 8.797966 7.500691 6.496591 42 H 11.970783 12.986869 12.829841 11.611466 10.470504 43 H 11.046837 12.216505 12.330558 11.277940 10.004058 44 H 6.797825 7.972508 8.294432 7.509142 6.250411 45 H 5.389790 6.443090 6.649499 5.852640 4.671794 46 H 6.402789 7.386458 7.277099 6.131681 4.909986 47 H 6.747287 7.899251 8.071746 7.124817 5.825036 48 H 7.806586 8.904842 8.910205 7.800930 6.525297 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379448 2.719833 2.394037 1.385143 32 H 5.121800 5.021893 5.580658 6.189652 6.263274 33 H 3.351699 4.194536 4.598691 4.333486 3.507475 34 H 3.189628 3.605329 4.991291 5.874912 5.631631 35 H 2.730235 3.991002 4.939681 5.003180 4.067504 36 H 7.256188 8.303560 9.581139 9.978822 9.133362 37 H 8.383847 9.226895 10.589667 11.205679 10.530973 38 H 10.109206 10.735174 12.121780 12.918689 12.412847 39 H 8.161460 8.250110 9.554578 10.666744 10.605967 40 H 5.879611 6.152022 7.507874 8.502282 8.313838 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380179 2.164190 1.083946 44 H 2.887120 4.170265 5.143566 5.208166 4.246335 45 H 3.452358 4.429949 5.664126 6.125578 5.460702 46 H 3.366720 3.675657 4.785135 5.527061 5.329136 47 H 4.011666 4.692375 5.618044 5.979691 5.464731 48 H 2.672923 3.128495 3.895217 4.275628 3.951994 31 32 33 34 35 31 C 0.000000 32 H 5.754343 0.000000 33 H 2.928122 4.162242 0.000000 34 H 4.428753 5.345900 5.239277 0.000000 35 H 2.810527 7.018841 4.429101 3.501415 0.000000 36 H 7.772579 9.376277 8.073467 5.288524 5.190405 37 H 9.150739 9.540192 9.182766 5.762523 6.831156 38 H 11.055334 10.493700 10.972151 7.133193 8.951923 39 H 9.437627 8.345772 9.794281 5.009905 8.069911 40 H 7.100136 7.116372 7.731686 2.712496 5.607687 41 H 3.369003 4.895363 4.887838 3.169020 4.475236 42 H 3.388173 6.862516 5.099374 6.928815 6.007466 43 H 2.136782 6.979845 3.772929 6.552503 4.550825 44 H 2.965829 5.171447 2.555146 3.554988 2.462208 45 H 4.145794 4.708002 3.724638 2.418388 3.245522 46 H 4.338532 7.418490 6.387766 2.589259 3.061179 47 H 4.487545 8.573580 6.703666 3.865218 2.511692 48 H 3.169381 7.582697 5.753080 3.682281 2.477035 36 37 38 39 40 36 H 0.000000 37 H 2.232895 0.000000 38 H 4.673065 2.455231 0.000000 39 H 6.325964 4.959133 4.305866 0.000000 40 H 4.797433 4.301064 4.958462 2.472263 0.000000 41 H 8.236912 8.925342 10.233038 7.430297 5.484428 42 H 11.040098 12.288169 13.994427 11.656219 9.531277 43 H 9.622553 11.153934 13.138151 11.555462 9.225371 44 H 5.560000 6.820596 8.792909 8.038819 5.806084 45 H 4.832951 5.591410 7.306362 6.366838 4.284478 46 H 5.849400 6.832937 8.404839 6.367581 4.052578 47 H 5.452250 6.920196 8.816571 7.554816 5.195116 48 H 6.738998 8.085756 9.890754 8.069070 5.695885 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522598 0.000000 44 H 4.633152 6.217159 4.706679 0.000000 45 H 4.472639 7.183060 6.133199 1.771074 0.000000 46 H 3.469836 6.487816 6.182124 4.678478 4.366031 47 H 4.829289 6.895545 6.073842 4.789463 4.920591 48 H 3.436033 5.175259 4.688094 4.427303 4.789069 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417264 0.0696943 0.0646243 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 3124.8542288644 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000061 0.000004 0.000005 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 976. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3496 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1276 226. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 Conv=0.54D-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 0.000000649 0.000000013 0.000001729 2 9 -0.000001209 0.000000708 0.000001599 3 9 -0.000003028 0.000000126 -0.000001160 4 8 -0.000000434 -0.000000037 -0.000000393 5 7 -0.000000095 0.000000731 0.000000480 6 7 0.000001057 -0.000000920 -0.000001575 7 7 0.000000771 -0.000000286 -0.000001233 8 7 0.000000279 -0.000000167 0.000000405 9 7 0.000002965 -0.000001175 -0.000002231 10 6 -0.000000215 -0.000000130 -0.000000544 11 6 -0.000000355 -0.000000317 0.000000239 12 6 -0.000000070 0.000000176 0.000000056 13 6 -0.000000699 0.000000565 -0.000000178 14 6 -0.000000834 0.000000254 0.000000966 15 6 -0.000001273 0.000000566 0.000001015 16 6 0.000000284 0.000000733 0.000000998 17 6 0.000001304 0.000000503 0.000001379 18 6 0.000001211 -0.000000116 0.000000410 19 6 0.000002980 -0.000001237 -0.000001917 20 6 0.000001546 -0.000000382 -0.000000034 21 6 0.000002295 -0.000000231 0.000000012 22 6 0.000002729 -0.000000612 -0.000000483 23 6 0.000002117 -0.000000644 -0.000001106 24 6 0.000001621 -0.000000714 -0.000001400 25 6 0.000000914 -0.000000456 -0.000000835 26 6 -0.000001200 0.000000003 0.000000415 27 6 -0.000001981 0.000000070 -0.000000486 28 6 -0.000002774 0.000000355 -0.000000413 29 6 -0.000002581 0.000000359 0.000000176 30 6 -0.000002313 0.000000706 0.000000806 31 6 -0.000001320 0.000000500 0.000000649 32 1 0.000000386 -0.000000630 -0.000001847 33 1 -0.000000216 0.000000134 0.000000475 34 1 -0.000000187 -0.000000156 -0.000000468 35 1 -0.000000726 0.000000525 0.000001499 36 1 0.000001869 0.000000300 0.000001671 37 1 0.000002591 -0.000000128 0.000000690 38 1 0.000003289 -0.000000630 -0.000000309 39 1 0.000001248 -0.000000837 -0.000001958 40 1 0.000000533 -0.000000361 -0.000000951 41 1 -0.000001726 -0.000000027 -0.000000985 42 1 -0.000003285 0.000000560 0.000000126 43 1 -0.000002209 0.000000793 0.000001268 44 1 0.000000318 0.000000199 0.000001023 45 1 0.000000783 -0.000000144 0.000000194 46 1 -0.000001504 0.000000273 0.000000197 47 1 -0.000001502 0.000000609 0.000001232 48 1 -0.000002001 0.000000576 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000099 Search for a local minimum. Step number 34 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 34 DE= 1.27D-11 DEPred=-3.70D-11 R=-3.44D-01 Trust test=-3.44D-01 RLast= 1.15D-04 DXMaxT set to 5.24D-02 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 -1 ITU= 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00257 0.00289 0.00376 0.00635 Eigenvalues --- 0.00836 0.01061 0.01248 0.01529 0.01647 Eigenvalues --- 0.01740 0.01818 0.01887 0.02027 0.02048 Eigenvalues --- 0.02120 0.02121 0.02130 0.02150 0.02173 Eigenvalues --- 0.02178 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02235 0.02249 0.02252 0.02267 0.02348 Eigenvalues --- 0.02470 0.02681 0.03542 0.03946 0.04465 Eigenvalues --- 0.04936 0.05068 0.05306 0.05418 0.05578 Eigenvalues --- 0.05627 0.05861 0.06547 0.06908 0.07142 Eigenvalues --- 0.07326 0.08242 0.08881 0.09554 0.12488 Eigenvalues --- 0.14193 0.15634 0.15655 0.15962 0.15978 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16055 0.16140 0.16416 0.16765 Eigenvalues --- 0.18627 0.19274 0.20051 0.21052 0.22041 Eigenvalues --- 0.22502 0.22885 0.23232 0.23537 0.23711 Eigenvalues --- 0.23969 0.24407 0.24574 0.24708 0.24958 Eigenvalues --- 0.24982 0.25049 0.25502 0.25574 0.26114 Eigenvalues --- 0.29241 0.29476 0.29929 0.30386 0.31079 Eigenvalues --- 0.33015 0.33799 0.34037 0.34461 0.34511 Eigenvalues --- 0.34570 0.34634 0.34803 0.35214 0.35387 Eigenvalues --- 0.35406 0.35437 0.35487 0.35528 0.35532 Eigenvalues --- 0.35801 0.35950 0.36069 0.36656 0.37886 Eigenvalues --- 0.38399 0.38918 0.41436 0.41930 0.42304 Eigenvalues --- 0.42973 0.43643 0.45167 0.45236 0.45733 Eigenvalues --- 0.46442 0.46680 0.46870 0.46953 0.47239 Eigenvalues --- 0.47962 0.48462 0.49140 0.49468 0.51097 Eigenvalues --- 0.52490 0.53166 0.53632 0.55489 0.57630 Eigenvalues --- 0.62689 0.63428 1.22037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.62782374D-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= 1.99643245D-03 Quartic linear search produced a step of -0.67259. Iteration 1 RMS(Cart)= 0.00004663 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 3.29236 -0.00000 -0.00000 0.00000 -0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 0.00000 3.23569 R3 2.57081 0.00000 0.00000 -0.00000 0.00000 2.57081 R4 2.54782 0.00000 -0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 -0.00000 0.00000 0.00000 2.66556 R6 1.84129 0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56782 0.00000 -0.00000 0.00000 0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 0.00000 -0.00000 0.00000 0.00000 2.73289 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50088 0.00000 -0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 -0.00000 -0.00000 -0.00000 -0.00000 2.60593 R15 2.20972 -0.00000 -0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 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 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 0.00000 0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 0.00000 -0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 -0.00000 0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 -0.00000 -0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 0.00000 0.00000 0.00000 0.00000 2.69025 R33 2.65384 -0.00000 -0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 1.85407 A3 1.91533 0.00000 -0.00000 0.00000 -0.00000 1.91533 A4 2.12340 -0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 0.00000 -0.00000 -0.00000 -0.00000 2.23824 A6 1.77513 -0.00000 0.00000 -0.00000 -0.00000 1.77513 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95385 0.00000 0.00000 -0.00000 -0.00000 1.95384 A9 2.02278 0.00000 -0.00000 0.00000 0.00000 2.02278 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 -0.00000 -0.00000 0.00000 0.00000 1.93239 A13 2.13578 -0.00000 -0.00000 -0.00000 -0.00000 2.13578 A14 2.21486 0.00000 0.00000 -0.00000 0.00000 2.21486 A15 1.96930 0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 0.00000 0.00000 -0.00000 0.00000 1.87561 A17 1.88744 -0.00000 0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 -0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 0.00000 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.592965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891659 8.116579 6.733554 2 9 0 -1.791235 10.947923 2.995259 3 9 0 2.398876 9.332507 -0.053700 4 8 0 1.185177 8.322352 4.473239 5 7 0 1.085642 11.291642 4.952726 6 7 0 2.378263 11.060933 5.302482 7 7 0 2.197723 12.987407 4.102696 8 7 0 -0.465056 7.305677 6.528154 9 7 0 3.545768 3.963879 12.095440 10 6 0 2.992571 12.109286 4.769622 11 6 0 1.004054 12.431689 4.235895 12 6 0 0.042838 10.326117 5.220623 13 6 0 0.057343 9.133336 4.228388 14 6 0 -1.257428 8.306315 4.408767 15 6 0 -1.270815 7.083284 3.492898 16 6 0 -1.414275 7.883977 5.839884 17 6 0 -2.158861 7.387535 8.098586 18 6 0 -0.863753 7.020011 7.816980 19 6 0 2.793519 4.485165 11.367617 20 6 0 0.071205 6.371776 8.737694 21 6 0 -0.239630 6.212126 10.097876 22 6 0 0.645961 5.594227 10.962621 23 6 0 1.877448 5.119742 10.481717 24 6 0 2.201053 5.276226 9.125233 25 6 0 1.305540 5.895037 8.269171 26 6 0 0.176056 9.633223 2.798447 27 6 0 1.249047 9.244232 1.995021 28 6 0 1.351781 9.726160 0.698896 29 6 0 0.421666 10.595609 0.149798 30 6 0 -0.649300 10.995983 0.941880 31 6 0 -0.749592 10.512733 2.236110 32 1 0 4.060001 12.245723 4.877576 33 1 0 0.064751 12.811487 3.856719 34 1 0 1.018014 7.872171 5.321051 35 1 0 -2.098070 8.957483 4.149714 36 1 0 -2.716544 7.258137 9.014901 37 1 0 -1.181037 6.584331 10.489396 38 1 0 0.396231 5.478570 12.011794 39 1 0 3.151502 4.909825 8.752118 40 1 0 1.553857 6.010563 7.219797 41 1 0 1.997847 8.568922 2.388959 42 1 0 0.536942 10.950902 -0.867525 43 1 0 -1.403173 11.680459 0.570251 44 1 0 -0.911714 10.854381 5.177724 45 1 0 0.181622 9.948523 6.236374 46 1 0 -0.410203 6.443318 3.701504 47 1 0 -2.181419 6.498974 3.642378 48 1 0 -1.227891 7.386550 2.443652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816875 0.000000 3 F 8.691091 5.427961 0.000000 4 O 4.666043 4.235218 4.794441 0.000000 5 N 5.391780 3.496605 5.534176 3.009401 0.000000 6 N 6.203971 4.766630 5.628194 3.100149 1.358832 7 N 7.519853 4.614943 5.538446 4.788037 2.198840 8 N 2.566740 5.244621 7.458616 2.824813 4.557911 9 N 9.350680 12.652026 13.331884 9.092119 10.524576 10 C 7.377188 5.232775 5.597090 4.206589 2.082894 11 C 6.327325 3.399173 5.472759 4.120168 1.349152 12 C 3.972693 2.950035 5.861456 2.424582 1.446184 13 C 4.000783 2.868898 4.884539 1.410552 2.498070 14 C 2.848042 3.043197 5.859628 2.443508 3.833803 15 C 3.767849 3.931147 5.577096 2.920317 5.039272 16 C 1.742243 4.197827 7.167475 2.969350 4.318427 17 C 1.712254 6.233414 9.540212 5.019921 5.972042 18 C 2.547288 6.287901 8.828363 4.132167 5.500083 19 C 8.184312 11.527514 12.413660 8.052528 9.507670 20 C 3.979884 7.575313 9.564131 4.819881 6.289686 21 C 4.688162 8.676544 10.943171 6.174112 7.350537 22 C 6.063170 9.903577 11.764641 7.060134 8.292930 23 C 6.765659 10.172216 11.358445 6.843811 8.324004 24 C 6.302654 9.256516 10.037199 5.652604 7.405348 25 C 4.990977 7.933210 9.070930 4.507265 6.338020 26 C 5.214993 2.374322 3.628512 2.354068 2.866814 27 C 6.393023 3.625791 2.350991 2.644903 3.600918 28 C 7.550803 4.079772 1.348248 4.030397 4.540555 29 C 7.776217 3.621838 2.355036 4.943965 4.898310 30 C 6.845628 2.350041 3.612439 4.794174 4.379992 31 C 5.527839 1.360412 4.068048 3.680468 3.369686 32 H 8.295786 6.282067 5.963526 4.880670 3.124537 33 H 6.249696 2.767611 5.730866 4.667739 2.133865 34 H 4.164186 4.770895 5.738232 0.974367 3.439915 35 H 2.830747 2.321371 6.166998 3.359728 4.028542 36 H 2.443795 7.120871 10.616500 6.081338 6.872193 37 H 4.402313 8.693409 11.468441 6.694313 7.612576 38 H 6.754934 10.770178 12.823400 8.095637 9.170471 39 H 7.132859 9.696943 9.882763 5.815546 7.709134 40 H 4.943111 7.308480 8.040717 3.608860 5.766163 41 H 6.556476 4.514907 2.590458 2.250656 3.849445 42 H 8.807105 4.510157 2.597752 5.987758 5.855980 43 H 7.273454 2.562785 4.511959 5.762791 5.054846 44 H 3.719724 2.354880 6.375257 3.362204 2.057001 45 H 3.612238 3.923747 6.697814 2.600038 2.066149 46 H 4.260370 4.764189 5.508167 2.582941 5.225836 47 H 3.560401 4.512666 6.532152 3.917781 5.946459 48 H 4.658790 3.647602 4.814245 3.289049 5.186292 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867101 6.727206 0.000000 9 N 9.893206 12.129520 7.632103 0.000000 10 C 1.326786 1.359291 6.174324 10.969107 0.000000 11 C 2.214730 1.323409 5.804199 11.829479 2.083989 12 C 2.449666 3.602188 3.330263 10.000586 3.476208 13 C 3.202496 4.410317 2.983649 10.039069 4.214829 14 C 4.648106 5.826180 2.474051 10.050492 5.714482 15 C 5.693158 6.874684 3.148251 10.340884 6.713210 16 C 4.976464 6.489172 1.307350 8.893885 6.198306 17 C 6.472831 8.142821 2.311262 7.761382 7.740426 18 C 5.758681 7.666704 1.378998 6.862146 7.075192 19 C 8.955390 11.199204 6.480277 1.169335 10.084660 20 C 6.253910 8.352956 2.458010 5.398613 7.563002 21 C 7.304799 9.369488 3.740265 4.834679 8.579855 22 C 8.057476 10.204198 4.881385 3.514284 9.290092 23 C 7.897660 10.133836 5.088840 2.592955 9.095342 24 C 6.935968 9.202619 4.239295 3.514633 8.141778 25 C 6.052970 8.273888 2.855881 4.836148 7.328697 26 C 3.627432 4.127803 4.442883 11.398707 4.236648 27 C 3.938886 4.399277 5.219716 11.626501 4.352795 28 C 4.901866 4.789281 6.568096 12.957573 4.994227 29 C 5.531270 4.949796 7.231414 14.015642 5.499413 30 C 5.308974 4.697027 6.697668 13.836582 5.399471 31 C 4.414366 4.277244 5.365427 12.591426 4.792854 32 H 2.100599 2.149096 6.899608 10.997770 1.081515 33 H 3.241451 2.154303 6.142573 12.580707 3.146206 34 H 3.466817 5.389039 1.994370 8.219285 4.707026 35 H 5.078477 5.890360 3.324481 10.950962 6.019367 36 H 7.362089 9.005793 3.354903 7.717409 8.611041 37 H 7.720923 9.654291 4.089549 5.638159 8.981088 38 H 8.950201 11.053590 5.843838 3.495836 10.156596 39 H 7.094647 9.368786 4.874999 3.496865 8.229081 40 H 5.464611 7.668588 2.496337 5.650533 6.728126 41 H 3.852720 4.743402 4.979418 10.854412 4.380778 42 H 6.439841 5.622157 8.305885 15.030303 6.256948 43 H 6.089095 5.210828 7.450865 14.726426 6.094356 44 H 3.298815 3.920981 3.823148 10.733265 4.121260 45 H 2.633408 4.225170 2.736414 9.025636 3.836886 46 H 5.626814 7.056015 2.955777 9.604972 6.694995 47 H 6.660189 7.841463 3.453169 10.520535 7.714692 48 H 5.888831 6.771769 4.155913 11.298651 6.747346 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431538 1.551602 0.000000 14 C 4.707748 2.535626 1.563688 0.000000 15 C 5.859395 3.902139 2.551011 1.528005 0.000000 16 C 5.394699 2.910449 2.514653 1.500356 2.483955 17 C 7.097034 4.665342 4.789344 3.907877 4.700378 18 C 6.752712 4.300385 4.265273 3.664078 4.343660 19 C 10.826397 8.914511 8.947667 8.912740 9.234729 20 C 7.606507 5.292203 5.287745 4.924156 5.460324 21 C 8.636696 6.386886 6.562968 6.147154 6.741512 22 C 9.598331 7.464924 7.630312 7.343794 7.854176 23 C 9.655966 7.625697 7.650218 7.540717 7.912688 24 C 8.748661 6.738343 6.591804 6.586924 6.858754 25 C 7.686743 5.524720 5.326585 5.223580 5.555386 26 C 3.253191 2.522853 1.519444 2.531539 3.012953 27 C 3.904026 3.609699 2.533848 3.603925 3.641846 28 C 4.466673 4.745450 3.805827 4.752586 4.655025 29 C 4.517361 5.092092 4.348087 5.118500 5.135877 30 C 3.955422 4.385820 3.843167 4.429835 4.712026 31 C 3.279757 3.093556 2.554026 3.137932 3.689487 32 H 3.128123 4.465442 5.111719 6.634287 7.548888 33 H 1.081809 2.835097 3.696889 4.727524 5.893082 34 H 4.686892 2.642519 1.925445 2.489654 3.033682 35 H 4.658402 2.757443 2.164006 1.094444 2.151367 36 H 7.965386 5.605643 5.841364 4.944104 5.710799 37 H 8.835864 6.577142 6.872499 6.320215 7.014841 38 H 10.448919 8.351264 8.605439 8.278693 8.827556 39 H 9.032510 7.174362 6.919249 7.059710 7.206955 40 H 7.101888 4.990380 4.576002 4.590826 4.797840 41 H 4.395426 3.863692 2.732694 3.839974 3.756321 42 H 5.334400 6.140036 5.431564 6.168700 6.102438 43 H 4.449273 5.054814 4.690726 5.112758 5.449166 44 H 2.654263 1.091820 2.191417 2.683924 4.145933 45 H 3.293087 1.092515 2.170710 2.847430 4.224432 46 H 6.176268 4.193936 2.780720 2.165356 1.092577 47 H 6.759927 4.699490 3.506469 2.169699 1.092228 48 H 5.800615 4.238794 2.808623 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226750 1.375383 0.000000 19 C 7.733905 6.605783 5.692812 0.000000 20 C 3.590363 2.532473 1.463582 4.229277 0.000000 21 C 4.722856 3.010347 2.498939 3.714112 1.404351 22 C 5.977455 4.391546 3.769239 2.450723 2.425949 23 C 6.326377 5.207109 4.269195 1.423620 2.805658 24 C 5.537551 4.951815 3.761030 2.450526 2.426245 25 C 4.153879 3.776072 2.485132 3.715129 1.403701 26 C 3.852189 6.211797 5.752891 10.333648 6.776628 27 C 4.870991 7.232888 6.580751 10.624484 7.423069 28 C 6.121639 8.517581 7.930886 11.973648 8.804206 29 C 6.565113 8.951764 8.557036 12.992407 9.576823 30 C 5.853223 8.155864 7.944894 12.764785 9.092697 31 C 4.509917 6.791283 6.584698 11.500853 7.751892 32 H 7.065307 8.523564 7.758319 10.195629 8.081724 33 H 5.513693 7.235823 7.077215 11.540684 8.080460 34 H 2.487039 4.247600 3.239890 7.154382 3.849816 35 H 2.115813 4.249944 4.327375 9.799357 5.695718 36 H 3.488311 1.080457 2.219133 6.601926 2.938371 37 H 4.833367 2.705041 2.726224 4.579833 2.163735 38 H 6.867051 5.048350 4.643282 2.673726 3.409280 39 H 6.178431 5.896279 4.631376 2.673821 3.409654 40 H 3.771425 4.056180 2.687090 4.589990 2.152381 41 H 4.901082 7.160568 6.328608 9.895779 6.988979 42 H 7.629064 10.017789 9.635065 14.021291 10.651082 43 H 6.494801 8.699201 8.632834 13.636993 9.852057 44 H 3.084529 4.701684 4.655143 9.623432 5.808034 45 H 2.639402 3.937557 3.488166 7.937250 4.365995 46 H 2.767007 4.825316 4.180361 8.536245 5.059652 47 H 2.708464 4.543990 4.408517 9.406634 5.572499 48 H 3.437523 5.731054 5.398110 10.209158 6.506333 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428051 1.403302 0.000000 25 C 2.415007 2.789302 2.413197 1.384814 0.000000 26 C 8.072073 9.120748 9.071873 7.944322 6.721502 27 C 8.778729 9.700727 9.456760 8.215309 7.112331 28 C 10.159815 11.086709 10.825848 9.566939 8.484616 29 C 10.891119 11.915589 11.783588 10.583972 9.423418 30 C 10.338538 11.457396 11.485780 10.383034 9.139488 31 C 8.975669 10.113914 10.196848 9.142610 7.870483 32 H 9.063258 9.639805 9.324674 8.370912 7.708513 33 H 9.088248 10.144974 10.312100 9.439342 8.297383 34 H 5.211092 6.095471 5.911596 4.755030 3.561340 35 H 6.809656 8.078175 8.404003 7.535907 6.158983 36 H 2.898633 4.227132 5.275323 5.303102 4.311765 37 H 1.085391 2.131237 3.391078 3.874353 3.404056 38 H 2.146045 1.084669 2.159606 3.410361 3.873954 39 H 3.873865 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142148 1.084524 41 H 8.365894 9.175188 8.797958 7.500701 6.496602 42 H 11.970759 12.986848 12.829835 11.611478 10.470517 43 H 11.046816 12.216486 12.330557 11.277959 10.004079 44 H 6.797803 7.972491 8.294447 7.509191 6.250468 45 H 5.389741 6.443052 6.649503 5.852688 4.671852 46 H 6.402821 7.386491 7.277120 6.131687 4.909986 47 H 6.747317 7.899279 8.071756 7.124807 5.825019 48 H 7.806604 8.904862 8.910220 7.800938 6.525301 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394036 1.385143 32 H 5.121813 5.021905 5.580683 6.189688 6.263311 33 H 3.351670 4.194495 4.598645 4.333447 3.507450 34 H 3.189628 3.605330 4.991291 5.874912 5.631632 35 H 2.730238 3.991005 4.939685 5.003184 4.067507 36 H 7.256202 8.303566 9.581145 9.978834 9.133382 37 H 8.383803 9.226852 10.589625 11.205636 10.530930 38 H 10.109174 10.735141 12.121748 12.918656 12.412815 39 H 8.161493 8.250139 9.554605 10.666773 10.606000 40 H 5.879655 6.152058 7.507906 8.502316 8.313877 41 H 2.149265 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887114 4.170260 5.143558 5.208157 4.246326 45 H 3.452360 4.429954 5.664131 6.125581 5.460702 46 H 3.366706 3.675639 4.785112 5.527038 5.329114 47 H 4.011661 4.692369 5.618035 5.979681 5.464721 48 H 2.672917 3.128494 3.895209 4.275613 3.951974 31 32 33 34 35 31 C 0.000000 32 H 5.754370 0.000000 33 H 2.928105 4.162242 0.000000 34 H 4.428753 5.345868 5.239257 0.000000 35 H 2.810530 7.018842 4.429107 3.501416 0.000000 36 H 7.772600 9.376301 8.073545 5.288525 5.190408 37 H 9.150695 9.540040 9.182693 5.762478 6.831132 38 H 11.055302 10.493552 10.972092 7.133161 8.951909 39 H 9.437662 8.345828 9.794347 5.009939 8.069924 40 H 7.100179 7.116458 7.731772 2.712554 5.607702 41 H 3.369003 4.895361 4.887795 3.169021 4.475240 42 H 3.388172 6.862557 5.099335 6.928816 6.007470 43 H 2.136783 6.979888 3.772916 6.552504 4.550828 44 H 2.965821 5.171448 2.555152 3.554992 2.462207 45 H 4.145793 4.708002 3.724645 2.418388 3.245505 46 H 4.338514 7.418475 6.387742 2.589278 3.061179 47 H 4.487536 8.573574 6.703659 3.865229 2.511694 48 H 3.169363 7.582700 5.753053 3.682301 2.477032 36 37 38 39 40 36 H 0.000000 37 H 2.232919 0.000000 38 H 4.673071 2.455235 0.000000 39 H 6.325945 4.959133 4.305866 0.000000 40 H 4.797412 4.301062 4.958463 2.472267 0.000000 41 H 8.236913 8.925300 10.233006 7.430323 5.484462 42 H 11.040110 12.288127 13.994395 11.656246 9.531309 43 H 9.622577 11.153892 13.138120 11.555497 9.225411 44 H 5.560064 6.820537 8.792871 8.038891 5.806176 45 H 4.832986 5.591317 7.306300 6.366917 4.284586 46 H 5.849386 6.832975 8.404879 6.367578 4.052554 47 H 5.452219 6.920239 8.816612 7.554793 5.195071 48 H 6.738983 8.085774 9.890778 8.069076 5.695877 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633150 6.217150 4.706670 0.000000 45 H 4.472647 7.183063 6.133199 1.771074 0.000000 46 H 3.469823 6.487791 6.182102 4.678484 4.366037 47 H 4.829286 6.895533 6.073831 4.789468 4.920586 48 H 3.436041 5.175243 4.688071 4.427297 4.789067 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417256 0.0696945 0.0646243 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 3124.8536379360 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.000029 0.000004 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= 0.000090 0.000001 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2769 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2392 621. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 Conv=0.84D-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 0.000000570 0.000000323 0.000001821 2 9 -0.000001157 0.000000759 0.000001451 3 9 -0.000003195 0.000000182 -0.000001042 4 8 -0.000000668 0.000000099 -0.000000511 5 7 0.000000050 0.000000011 -0.000000227 6 7 0.000000609 -0.000000607 -0.000001227 7 7 0.000000051 -0.000000363 -0.000000762 8 7 0.000000169 -0.000000166 0.000000206 9 7 0.000002991 -0.000001211 -0.000002340 10 6 0.000000245 -0.000000214 -0.000000952 11 6 -0.000000039 -0.000000018 0.000000080 12 6 0.000000119 0.000000155 0.000000349 13 6 -0.000000540 0.000000178 0.000000290 14 6 -0.000000755 0.000000482 0.000000964 15 6 -0.000001386 0.000000451 0.000000838 16 6 0.000000395 0.000000487 0.000000945 17 6 0.000001494 0.000000497 0.000001473 18 6 0.000001054 -0.000000177 0.000000605 19 6 0.000002798 -0.000001063 -0.000001757 20 6 0.000001491 -0.000000272 -0.000000112 21 6 0.000002247 -0.000000408 0.000000023 22 6 0.000002616 -0.000000543 -0.000000467 23 6 0.000002353 -0.000000797 -0.000001201 24 6 0.000001528 -0.000000678 -0.000001427 25 6 0.000001130 -0.000000296 -0.000000786 26 6 -0.000001211 0.000000249 0.000000277 27 6 -0.000001979 0.000000151 -0.000000386 28 6 -0.000002436 0.000000242 -0.000000628 29 6 -0.000002747 0.000000447 0.000000180 30 6 -0.000002198 0.000000641 0.000000793 31 6 -0.000001361 0.000000509 0.000000715 32 1 0.000000405 -0.000000651 -0.000001830 33 1 -0.000000140 0.000000159 0.000000518 34 1 -0.000000218 -0.000000061 -0.000000556 35 1 -0.000000728 0.000000464 0.000001477 36 1 0.000001843 0.000000317 0.000001670 37 1 0.000002574 -0.000000231 0.000000722 38 1 0.000003265 -0.000000637 -0.000000298 39 1 0.000001270 -0.000000835 -0.000002002 40 1 0.000000582 -0.000000408 -0.000000928 41 1 -0.000001761 -0.000000030 -0.000000947 42 1 -0.000003257 0.000000556 0.000000119 43 1 -0.000002264 0.000000789 0.000001310 44 1 0.000000263 0.000000137 0.000001044 45 1 0.000000783 -0.000000080 0.000000216 46 1 -0.000001433 0.000000294 0.000000240 47 1 -0.000001451 0.000000620 0.000001241 48 1 -0.000001971 0.000000546 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000070 Search for a local minimum. Step number 35 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 35 DE= 2.41D-11 DEPred=-3.59D-12 R=-6.71D+00 Trust test=-6.71D+00 RLast= 2.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 -1 ITU= -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00202 0.00264 0.00316 0.00380 0.00632 Eigenvalues --- 0.00848 0.01057 0.01248 0.01526 0.01649 Eigenvalues --- 0.01739 0.01818 0.01890 0.02027 0.02048 Eigenvalues --- 0.02120 0.02122 0.02130 0.02145 0.02173 Eigenvalues --- 0.02178 0.02199 0.02208 0.02217 0.02230 Eigenvalues --- 0.02235 0.02249 0.02252 0.02267 0.02349 Eigenvalues --- 0.02469 0.02660 0.03464 0.03914 0.04468 Eigenvalues --- 0.04923 0.05092 0.05345 0.05436 0.05578 Eigenvalues --- 0.05627 0.05861 0.06469 0.06957 0.07089 Eigenvalues --- 0.07333 0.08251 0.08848 0.09576 0.12493 Eigenvalues --- 0.14181 0.15637 0.15643 0.15960 0.15974 Eigenvalues --- 0.15995 0.15998 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16056 0.16133 0.16420 0.16793 Eigenvalues --- 0.18608 0.19293 0.19990 0.21052 0.22041 Eigenvalues --- 0.22503 0.22889 0.23257 0.23557 0.23714 Eigenvalues --- 0.23983 0.24422 0.24595 0.24715 0.24953 Eigenvalues --- 0.24982 0.25056 0.25511 0.25593 0.26105 Eigenvalues --- 0.29226 0.29511 0.29928 0.30349 0.30975 Eigenvalues --- 0.32953 0.33784 0.34026 0.34454 0.34504 Eigenvalues --- 0.34571 0.34628 0.34786 0.35215 0.35386 Eigenvalues --- 0.35405 0.35436 0.35486 0.35528 0.35530 Eigenvalues --- 0.35804 0.35952 0.36063 0.36667 0.37659 Eigenvalues --- 0.38121 0.38932 0.41440 0.41920 0.42304 Eigenvalues --- 0.42962 0.43609 0.45109 0.45213 0.45741 Eigenvalues --- 0.46126 0.46678 0.46864 0.46916 0.47218 Eigenvalues --- 0.47963 0.48243 0.48999 0.49458 0.50501 Eigenvalues --- 0.52503 0.53153 0.53622 0.55444 0.57566 Eigenvalues --- 0.62645 0.63426 1.22036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-8.47688692D-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= 2.02195494D-03 Quartic linear search produced a step of -0.66605. Iteration 1 RMS(Cart)= 0.00003140 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 3.29236 0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23569 -0.00000 -0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 0.00000 -0.00000 0.00000 0.00000 2.57081 R4 2.54782 -0.00000 -0.00000 -0.00000 -0.00000 2.54782 R5 2.66556 -0.00000 -0.00000 -0.00000 -0.00000 2.66556 R6 1.84129 -0.00000 -0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 0.00000 -0.00000 0.00000 0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R10 2.50726 0.00000 0.00000 -0.00000 0.00000 2.50726 R11 2.56869 0.00000 -0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 -0.00000 0.00000 0.00000 2.50088 R13 2.47053 -0.00000 -0.00000 0.00000 -0.00000 2.47053 R14 2.60593 0.00000 0.00000 -0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 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 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R21 2.95494 0.00000 -0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 -0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 -0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 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 2.76577 -0.00000 0.00000 -0.00000 0.00000 2.76577 R32 2.69025 0.00000 -0.00000 0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 0.00000 -0.00000 0.00000 2.65384 R34 2.65261 -0.00000 0.00000 -0.00000 0.00000 2.65261 R35 2.61429 0.00000 -0.00000 0.00000 -0.00000 2.61429 R36 2.05109 0.00000 -0.00000 0.00000 -0.00000 2.05109 R37 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65186 0.00000 -0.00000 0.00000 -0.00000 2.65186 R40 2.61692 0.00000 -0.00000 0.00000 -0.00000 2.61692 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 2.63758 -0.00000 -0.00000 -0.00000 -0.00000 2.63758 R44 2.63655 0.00000 -0.00000 0.00000 0.00000 2.63655 R45 2.62035 0.00000 0.00000 -0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 -0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 -0.00000 0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 0.00000 2.04836 A1 1.55996 0.00000 -0.00000 0.00000 -0.00000 1.55996 A2 1.85407 -0.00000 -0.00000 0.00000 0.00000 1.85407 A3 1.91533 0.00000 0.00000 -0.00000 0.00000 1.91533 A4 2.12340 0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 -0.00000 0.00000 -0.00000 0.00000 2.23824 A6 1.77513 -0.00000 0.00000 -0.00000 0.00000 1.77513 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95384 0.00000 0.00000 -0.00000 0.00000 1.95384 A9 2.02278 -0.00000 -0.00000 0.00000 -0.00000 2.02278 A10 2.11363 0.00000 0.00000 -0.00000 0.00000 2.11363 A11 2.14673 0.00000 0.00000 0.00000 0.00000 2.14673 A12 1.93239 -0.00000 -0.00000 -0.00000 -0.00000 1.93239 A13 2.13578 -0.00000 0.00000 0.00000 0.00000 2.13578 A14 2.21486 0.00000 -0.00000 0.00000 -0.00000 2.21486 A15 1.96930 -0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 0.00000 -0.00000 0.00000 0.00000 1.87561 A17 1.88744 0.00000 0.00000 -0.00000 0.00000 1.88744 A18 1.93370 0.00000 -0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 -0.00000 -0.00000 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0.00000 0.00000 2.09634 A58 2.09768 0.00000 0.00000 -0.00000 0.00000 2.09768 A59 2.08916 -0.00000 -0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A61 2.09076 -0.00000 0.00000 -0.00000 0.00000 2.09076 A62 2.10004 -0.00000 -0.00000 0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 -0.00000 0.00000 2.08073 A65 2.09172 -0.00000 -0.00000 0.00000 -0.00000 2.09172 A66 2.10608 -0.00000 -0.00000 -0.00000 -0.00000 2.10608 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 A69 2.09226 0.00000 0.00000 -0.00000 0.00000 2.09226 A70 2.08993 -0.00000 -0.00000 0.00000 -0.00000 2.08993 A71 2.10099 -0.00000 0.00000 -0.00000 0.00000 2.10099 A72 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13933 -0.00000 -0.00000 0.00000 -0.00000 2.13933 A75 2.06176 0.00000 -0.00000 0.00000 0.00000 2.06176 A76 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-0.00000 0.00000 -0.00000 -0.00000 -3.12481 D102 0.01458 -0.00000 0.00000 -0.00000 -0.00000 0.01458 D103 -0.00585 -0.00000 -0.00000 -0.00000 -0.00000 -0.00585 D104 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D105 0.00863 0.00000 0.00000 0.00000 0.00000 0.00864 D106 3.12431 0.00000 -0.00000 0.00000 0.00000 3.12432 D107 -3.10992 0.00000 0.00000 -0.00000 0.00000 -3.10992 D108 0.00576 0.00000 0.00000 -0.00000 0.00000 0.00576 D109 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00265 -0.00000 -0.00000 -0.00000 -0.00000 0.00265 D112 -3.13813 -0.00000 -0.00000 0.00000 -0.00000 -3.13813 D113 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D114 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D115 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D116 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14101 D117 -0.00397 -0.00000 -0.00000 -0.00000 -0.00000 -0.00397 D118 3.13254 -0.00000 -0.00000 -0.00000 -0.00000 3.13254 D119 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D120 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D121 3.11516 0.00000 -0.00000 0.00000 0.00000 3.11516 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 -3.13745 -0.00000 -0.00000 0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.665713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891633 8.116653 6.733577 2 9 0 -1.791227 10.947926 2.995254 3 9 0 2.398878 9.332488 -0.053702 4 8 0 1.185181 8.322352 4.473240 5 7 0 1.085634 11.291648 4.952717 6 7 0 2.378261 11.060943 5.302451 7 7 0 2.197689 12.987435 4.102698 8 7 0 -0.465062 7.305662 6.528151 9 7 0 3.545756 3.963838 12.095426 10 6 0 2.992554 12.109311 4.769601 11 6 0 1.004026 12.431705 4.235905 12 6 0 0.042839 10.326115 5.220621 13 6 0 0.057346 9.133333 4.228386 14 6 0 -1.257424 8.306310 4.408767 15 6 0 -1.270803 7.083270 3.492910 16 6 0 -1.414271 7.883987 5.839889 17 6 0 -2.158838 7.387606 8.098610 18 6 0 -0.863749 7.020029 7.816988 19 6 0 2.793509 4.485133 11.367606 20 6 0 0.071203 6.371777 8.737697 21 6 0 -0.239647 6.212087 10.097871 22 6 0 0.645942 5.594178 10.962612 23 6 0 1.877440 5.119720 10.481711 24 6 0 2.201059 5.276242 9.125234 25 6 0 1.305549 5.895063 8.269177 26 6 0 0.176060 9.633218 2.798445 27 6 0 1.249050 9.244222 1.995020 28 6 0 1.351784 9.726145 0.698893 29 6 0 0.421672 10.595595 0.149793 30 6 0 -0.649293 10.995976 0.941875 31 6 0 -0.749585 10.512730 2.236106 32 1 0 4.059984 12.245754 4.877542 33 1 0 0.064715 12.811501 3.856745 34 1 0 1.018016 7.872165 5.321047 35 1 0 -2.098068 8.957473 4.149706 36 1 0 -2.716511 7.258249 9.014937 37 1 0 -1.181065 6.584266 10.489390 38 1 0 0.396199 5.478490 12.011779 39 1 0 3.151517 4.909862 8.752122 40 1 0 1.553878 6.010618 7.219810 41 1 0 1.997847 8.568911 2.388960 42 1 0 0.536948 10.950885 -0.867531 43 1 0 -1.403163 11.680453 0.570244 44 1 0 -0.911718 10.854370 5.177730 45 1 0 0.181634 9.948521 6.236371 46 1 0 -0.410194 6.443305 3.701531 47 1 0 -2.181409 6.498963 3.642386 48 1 0 -1.227867 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816851 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235219 4.794438 0.000000 5 N 5.391726 3.496589 5.534180 3.009406 0.000000 6 N 6.203931 4.766609 5.628175 3.100147 1.358832 7 N 7.519791 4.614920 5.538482 4.788055 2.198839 8 N 2.566740 5.244632 7.458617 2.824822 4.557931 9 N 9.350683 12.652035 13.331880 9.092122 10.524604 10 C 7.377139 5.232751 5.597093 4.206601 2.082895 11 C 6.327259 3.399155 5.472795 4.120185 1.349152 12 C 3.972642 2.950035 5.861459 2.424580 1.446184 13 C 4.000762 2.868899 4.884538 1.410551 2.498070 14 C 2.848044 3.043206 5.859626 2.443508 3.833802 15 C 3.767877 3.931166 5.577096 2.920312 5.039273 16 C 1.742243 4.197828 7.167473 2.969351 4.318420 17 C 1.712254 6.233398 9.540206 5.019912 5.972000 18 C 2.547288 6.287901 8.828361 4.132168 5.500079 19 C 8.184314 11.527522 12.413656 8.052531 9.507696 20 C 3.979885 7.575317 9.564129 4.819884 6.289696 21 C 4.688163 8.676562 10.943178 6.174125 7.350572 22 C 6.063172 9.903595 11.764646 7.060146 8.292969 23 C 6.765661 10.172223 11.358443 6.843814 8.324027 24 C 6.302656 9.256511 10.037187 5.652597 7.405348 25 C 4.990979 7.933203 9.070919 4.507256 6.338012 26 C 5.214977 2.374323 3.628512 2.354067 2.866810 27 C 6.393012 3.625791 2.350990 2.644900 3.600920 28 C 7.550793 4.079773 1.348247 4.030395 4.540556 29 C 7.776205 3.621838 2.355036 4.943963 4.898307 30 C 6.845613 2.350041 3.612439 4.794173 4.379982 31 C 5.527821 1.360412 4.068048 3.680467 3.369676 32 H 8.295742 6.282041 5.963519 4.880680 3.124537 33 H 6.249621 2.767599 5.730920 4.667758 2.133865 34 H 4.164177 4.770897 5.738227 0.974366 3.439928 35 H 2.830745 2.321381 6.166992 3.359728 4.028542 36 H 2.443794 7.120846 10.616491 6.081326 6.872135 37 H 4.402316 8.693440 11.468457 6.694336 7.612629 38 H 6.754935 10.770203 12.823409 8.095654 9.170522 39 H 7.132861 9.696930 9.882743 5.815531 7.709121 40 H 4.943114 7.308461 8.040697 3.608836 5.766129 41 H 6.556467 4.514908 2.590458 2.250653 3.849452 42 H 8.807093 4.510157 2.597752 5.987757 5.855977 43 H 7.273438 2.562785 4.511959 5.762790 5.054834 44 H 3.719654 2.354886 6.375269 3.362202 2.057001 45 H 3.612192 3.923752 6.697812 2.600031 2.066149 46 H 4.260392 4.764209 5.508179 2.582939 5.225839 47 H 3.560450 4.512681 6.532149 3.917779 5.946458 48 H 4.658817 3.647629 4.814237 3.289036 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727229 0.000000 9 N 9.893253 12.129563 7.632103 0.000000 10 C 1.326786 1.359291 6.174355 10.969160 0.000000 11 C 2.214730 1.323409 5.804217 11.829507 2.083990 12 C 2.449666 3.602188 3.330276 10.000597 3.476209 13 C 3.202490 4.410325 2.983657 10.039073 4.214832 14 C 4.648105 5.826184 2.474049 10.050488 5.714484 15 C 5.693153 6.874696 3.148232 10.340859 6.713214 16 C 4.976464 6.489166 1.307350 8.893884 6.198305 17 C 6.472803 8.142772 2.311262 7.761386 7.740390 18 C 5.758691 7.666700 1.378999 6.862148 7.075199 19 C 8.955435 11.199242 6.480277 1.169335 10.084710 20 C 6.253936 8.352969 2.458010 5.398614 7.563027 21 C 7.304854 9.369527 3.740270 4.834679 8.579909 22 C 8.057535 10.204244 4.881388 3.514285 9.290152 23 C 7.897701 10.133869 5.088840 2.592955 9.095387 24 C 6.935982 9.202629 4.239291 3.514634 8.141796 25 C 6.052974 8.273887 2.855875 4.836149 7.328704 26 C 3.627414 4.127812 4.442889 11.398709 4.236642 27 C 3.938870 4.399303 5.219720 11.626501 4.352797 28 C 4.901845 4.789306 6.568099 12.957571 4.994224 29 C 5.531245 4.949807 7.231418 14.015642 5.499400 30 C 5.308948 4.697022 6.697675 13.836586 5.399449 31 C 4.414343 4.277237 5.365435 12.591430 4.792836 32 H 2.100599 2.149097 6.899642 10.997837 1.081515 33 H 3.241452 2.154303 6.142584 12.580725 3.146206 34 H 3.466832 5.389063 1.994378 8.219288 4.707048 35 H 5.078477 5.890359 3.324483 10.950963 6.019367 36 H 7.362047 9.005722 3.354903 7.717418 8.610988 37 H 7.720996 9.654346 4.089558 5.638158 8.981159 38 H 8.950275 11.053650 5.843842 3.495837 10.156672 39 H 7.094643 9.368784 4.874992 3.496865 8.229083 40 H 5.464582 7.668563 2.496327 5.650532 6.728103 41 H 3.852710 4.743437 4.979420 10.854409 4.380791 42 H 6.439816 5.622169 8.305889 15.030303 6.256934 43 H 6.089068 5.210813 7.450872 14.726431 6.094329 44 H 3.298816 3.920978 3.823149 10.733267 4.121260 45 H 2.633412 4.225167 2.736431 9.025645 3.836886 46 H 5.626812 7.056035 2.955749 9.604934 6.695006 47 H 6.660186 7.841471 3.453151 10.520511 7.714695 48 H 5.888818 6.771781 4.155895 11.298620 6.747344 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431547 1.551602 0.000000 14 C 4.707751 2.535627 1.563689 0.000000 15 C 5.859406 3.902138 2.551012 1.528005 0.000000 16 C 5.394689 2.910438 2.514650 1.500355 2.483956 17 C 7.096981 4.665301 4.789328 3.907877 4.700393 18 C 6.752702 4.300375 4.265270 3.664077 4.343655 19 C 10.826422 8.914521 8.947671 8.912737 9.234705 20 C 7.606512 5.292203 5.287747 4.924154 5.460310 21 C 8.636725 6.386907 6.562982 6.147157 6.741494 22 C 9.598364 7.464946 7.630325 7.343796 7.854154 23 C 9.655986 7.625705 7.650222 7.540714 7.912666 24 C 8.748662 6.738333 6.591796 6.586917 6.858735 25 C 7.686735 5.524704 5.326574 5.223572 5.555371 26 C 3.253206 2.522854 1.519444 2.531541 3.012960 27 C 3.904055 3.609701 2.533847 3.603924 3.641847 28 C 4.466703 4.745453 3.805827 4.752585 4.655028 29 C 4.517382 5.092095 4.348087 5.118501 5.135886 30 C 3.955428 4.385822 3.843167 4.429839 4.712041 31 C 3.279758 3.093557 2.554027 3.137937 3.689501 32 H 3.128123 4.465442 5.111720 6.634289 7.548889 33 H 1.081809 2.835098 3.696903 4.727529 5.893099 34 H 4.686911 2.642523 1.925445 2.489650 3.033666 35 H 4.658402 2.757448 2.164007 1.094444 2.151368 36 H 7.965312 5.605591 5.841343 4.944104 5.710820 37 H 8.835907 6.577180 6.872523 6.320225 7.014826 38 H 10.448965 8.351296 8.605457 8.278696 8.827532 39 H 9.032500 7.174341 6.919233 7.059698 7.206935 40 H 7.101858 4.990342 4.575978 4.590814 4.797831 41 H 4.395460 3.863694 2.732692 3.839970 3.756316 42 H 5.334421 6.140039 5.431564 6.168701 6.102447 43 H 4.449271 5.054816 4.690726 5.112763 5.449183 44 H 2.654260 1.091820 2.191416 2.683920 4.145932 45 H 3.293083 1.092515 2.170710 2.847434 4.224430 46 H 6.176286 4.193935 2.780724 2.165357 1.092577 47 H 6.759933 4.699490 3.506470 2.169699 1.092228 48 H 5.800630 4.238795 2.808621 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722860 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391547 3.769240 2.450723 2.425950 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537548 4.951820 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403701 26 C 3.852187 6.211785 5.752889 10.333651 6.776630 27 C 4.870989 7.232879 6.580750 10.624484 7.423070 28 C 6.121638 8.517573 7.930884 11.973647 8.804206 29 C 6.565112 8.951755 8.557035 12.992408 9.576824 30 C 5.853222 8.155852 7.944893 12.764789 9.092699 31 C 4.509916 6.791270 6.584697 11.500858 7.751894 32 H 7.065309 8.523534 7.758331 10.195692 8.081756 33 H 5.513679 7.235761 7.077197 11.540700 8.080457 34 H 2.487038 4.247594 3.239891 7.154386 3.849820 35 H 2.115814 4.249943 4.327376 9.799358 5.695719 36 H 3.488310 1.080457 2.219134 6.601935 2.938374 37 H 4.833376 2.705037 2.726227 4.579832 2.163736 38 H 6.867055 5.048349 4.643283 2.673726 3.409281 39 H 6.178426 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056187 2.687090 4.589990 2.152381 41 H 4.901080 7.160560 6.328606 9.895777 6.988978 42 H 7.629063 10.017779 9.635064 14.021291 10.651083 43 H 6.494801 8.699188 8.632834 13.636998 9.852060 44 H 3.084508 4.701628 4.655122 9.623433 5.808024 45 H 2.639396 3.937516 3.488158 7.937258 4.365997 46 H 2.767004 4.825325 4.180347 8.536208 5.059627 47 H 2.708470 4.544021 4.408518 9.406612 5.572488 48 H 3.437524 5.731068 5.398104 10.209129 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072086 9.120760 9.071876 7.944314 6.721493 27 C 8.778739 9.700735 9.456760 8.215300 7.112321 28 C 10.159825 11.086717 10.825848 9.566929 8.484606 29 C 10.891131 11.915599 11.783589 10.583963 9.423409 30 C 10.338553 11.457409 11.485784 10.383027 9.139479 31 C 8.975684 10.113928 10.196853 9.142603 7.870475 32 H 9.063322 9.639877 9.324729 8.370938 7.708526 33 H 9.088264 10.144994 10.312111 9.439336 8.297369 34 H 5.211105 6.095483 5.911600 4.755024 3.561331 35 H 6.809665 8.078182 8.404005 7.535903 6.158978 36 H 2.898630 4.227134 5.275331 5.303113 4.311775 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396820 2.142147 1.084524 41 H 8.365901 9.175194 8.797956 7.500690 6.496591 42 H 11.970771 12.986858 12.829836 11.611469 10.470507 43 H 11.046831 12.216501 12.330562 11.277952 10.004071 44 H 6.797813 7.972502 8.294446 7.509174 6.250444 45 H 5.389768 6.443077 6.649510 5.852675 4.671831 46 H 6.402789 7.386456 7.277086 6.131658 4.909963 47 H 6.747297 7.899256 8.071736 7.124795 5.825013 48 H 7.806587 8.904840 8.910195 7.800913 6.525281 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379448 2.719833 2.394036 1.385143 32 H 5.121802 5.021900 5.580670 6.189664 6.263283 33 H 3.351698 4.194538 4.598695 4.333492 3.507479 34 H 3.189627 3.605326 4.991288 5.874910 5.631631 35 H 2.730237 3.991001 4.939681 5.003182 4.067508 36 H 7.256185 8.303553 9.581134 9.978820 9.133364 37 H 8.383826 9.226871 10.589644 11.205659 10.530955 38 H 10.109191 10.735155 12.121761 12.918673 12.412835 39 H 8.161477 8.250120 9.554586 10.666755 10.605984 40 H 5.879633 6.152036 7.507885 8.502296 8.313857 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164058 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887121 4.170268 5.143570 5.208170 4.246338 45 H 3.452359 4.429952 5.664129 6.125582 5.460704 46 H 3.366721 3.675651 4.785128 5.527057 5.329136 47 H 4.011665 4.692368 5.618035 5.979685 5.464730 48 H 2.672921 3.128487 3.895207 4.275621 3.951992 31 32 33 34 35 31 C 0.000000 32 H 5.754347 0.000000 33 H 2.928123 4.162243 0.000000 34 H 4.428753 5.345891 5.239275 0.000000 35 H 2.810533 7.018842 4.429107 3.501415 0.000000 36 H 7.772580 9.376254 8.073461 5.288516 5.190405 37 H 9.150721 9.540120 9.182723 5.762500 6.831149 38 H 11.055323 10.493641 10.972123 7.133177 8.951920 39 H 9.437647 8.345837 9.794333 5.009924 8.069915 40 H 7.100159 7.116439 7.731741 2.712528 5.607691 41 H 3.369003 4.895368 4.887839 3.169016 4.475235 42 H 3.388172 6.862531 5.099381 6.928813 6.007468 43 H 2.136783 6.979854 3.772934 6.552503 4.550831 44 H 2.965831 5.171449 2.555148 3.554991 2.462210 45 H 4.145795 4.708003 3.724640 2.418389 3.245518 46 H 4.338534 7.418485 6.387766 2.589258 3.061179 47 H 4.487546 8.573576 6.703668 3.865218 2.511691 48 H 3.169382 7.582693 5.753080 3.682279 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232904 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236904 8.925316 10.233016 7.430304 5.484440 42 H 11.040097 12.288149 13.994411 11.656228 9.531289 43 H 9.622558 11.153920 13.138142 11.555481 9.225392 44 H 5.559994 6.820563 8.792892 8.038864 5.806134 45 H 4.832933 5.591363 7.306336 6.366890 4.284541 46 H 5.849403 6.832945 8.404841 6.367550 4.052540 47 H 5.452261 6.920219 8.816584 7.554783 5.195076 48 H 6.739003 8.085762 9.890756 8.069048 5.695860 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633156 6.217164 4.706682 0.000000 45 H 4.472642 7.183064 6.133202 1.771074 0.000000 46 H 3.469828 6.487811 6.182125 4.678481 4.366030 47 H 4.829280 6.895537 6.073843 4.789465 4.920588 48 H 3.436024 5.175251 4.688095 4.427304 4.789066 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417262 0.0696943 0.0646244 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 3124.8540802578 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000043 0.000011 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000072 0.000006 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2417 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3108 1683. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 Conv=0.53D-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 0.000000758 0.000000630 0.000001916 2 9 -0.000000980 0.000000542 0.000001563 3 9 -0.000003031 0.000000102 -0.000001188 4 8 -0.000000572 -0.000000217 -0.000000326 5 7 0.000000288 0.000000009 -0.000000060 6 7 0.000000417 -0.000000387 -0.000000766 7 7 0.000000218 -0.000000032 -0.000000742 8 7 0.000000441 0.000000144 0.000000491 9 7 0.000003019 -0.000001209 -0.000002301 10 6 -0.000000005 -0.000000574 -0.000001407 11 6 0.000000017 -0.000000092 0.000000014 12 6 0.000000148 0.000000116 0.000000201 13 6 -0.000000668 0.000000283 0.000000044 14 6 -0.000000639 0.000000356 0.000000870 15 6 -0.000001373 0.000000543 0.000000826 16 6 0.000000017 0.000000145 0.000000898 17 6 0.000001282 0.000000074 0.000001282 18 6 0.000001139 0.000000046 0.000000541 19 6 0.000002755 -0.000001081 -0.000001835 20 6 0.000001514 -0.000000245 -0.000000025 21 6 0.000002302 -0.000000323 0.000000091 22 6 0.000002680 -0.000000581 -0.000000478 23 6 0.000002267 -0.000000718 -0.000001219 24 6 0.000001563 -0.000000718 -0.000001383 25 6 0.000001123 -0.000000468 -0.000000811 26 6 -0.000001432 0.000000326 0.000000222 27 6 -0.000001905 0.000000099 -0.000000502 28 6 -0.000002574 0.000000268 -0.000000410 29 6 -0.000002690 0.000000496 0.000000113 30 6 -0.000002277 0.000000622 0.000000882 31 6 -0.000001434 0.000000489 0.000000857 32 1 0.000000337 -0.000000618 -0.000001816 33 1 -0.000000127 0.000000172 0.000000567 34 1 -0.000000202 -0.000000126 -0.000000482 35 1 -0.000000703 0.000000638 0.000001429 36 1 0.000001839 0.000000240 0.000001648 37 1 0.000002576 -0.000000189 0.000000703 38 1 0.000003272 -0.000000629 -0.000000324 39 1 0.000001246 -0.000000833 -0.000001983 40 1 0.000000565 -0.000000392 -0.000000956 41 1 -0.000001804 0.000000024 -0.000001039 42 1 -0.000003248 0.000000563 0.000000086 43 1 -0.000002255 0.000000787 0.000001305 44 1 0.000000283 0.000000276 0.000000975 45 1 0.000000731 -0.000000081 0.000000208 46 1 -0.000001430 0.000000301 0.000000240 47 1 -0.000001463 0.000000642 0.000001278 48 1 -0.000001985 0.000000580 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000058 Search for a local minimum. Step number 36 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 32 36 DE= -5.78D-11 DEPred=-3.67D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 1 ITU= -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00262 0.00297 0.00373 0.00629 Eigenvalues --- 0.00839 0.01054 0.01233 0.01507 0.01653 Eigenvalues --- 0.01747 0.01818 0.01890 0.02026 0.02049 Eigenvalues --- 0.02121 0.02122 0.02130 0.02150 0.02173 Eigenvalues --- 0.02179 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02250 0.02252 0.02268 0.02349 Eigenvalues --- 0.02479 0.02658 0.03557 0.03984 0.04473 Eigenvalues --- 0.04944 0.05126 0.05316 0.05434 0.05577 Eigenvalues --- 0.05627 0.05861 0.06492 0.06913 0.07065 Eigenvalues --- 0.07342 0.08264 0.08818 0.09575 0.12555 Eigenvalues --- 0.14295 0.15600 0.15642 0.15956 0.15982 Eigenvalues --- 0.15995 0.15998 0.16003 0.16005 0.16009 Eigenvalues --- 0.16016 0.16059 0.16129 0.16431 0.16808 Eigenvalues --- 0.18600 0.19345 0.20055 0.21069 0.22042 Eigenvalues --- 0.22503 0.22876 0.23210 0.23547 0.23711 Eigenvalues --- 0.23975 0.24433 0.24581 0.24705 0.24953 Eigenvalues --- 0.24985 0.25052 0.25521 0.25617 0.26101 Eigenvalues --- 0.29160 0.29317 0.29935 0.30434 0.30765 Eigenvalues --- 0.32807 0.33835 0.34029 0.34467 0.34511 Eigenvalues --- 0.34574 0.34622 0.34827 0.35215 0.35387 Eigenvalues --- 0.35405 0.35439 0.35490 0.35530 0.35533 Eigenvalues --- 0.35802 0.35952 0.36035 0.36658 0.37786 Eigenvalues --- 0.38366 0.38947 0.41437 0.41898 0.42306 Eigenvalues --- 0.42932 0.43653 0.45021 0.45207 0.45710 Eigenvalues --- 0.46613 0.46676 0.46874 0.47021 0.47236 Eigenvalues --- 0.47960 0.48421 0.49103 0.49433 0.51602 Eigenvalues --- 0.52477 0.53174 0.53665 0.55454 0.57457 Eigenvalues --- 0.62638 0.63429 1.22045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.97826759D-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= 1.99527954D-03 Quartic linear search produced a step of -0.06929. Iteration 1 RMS(Cart)= 0.00000295 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 3.29236 -0.00000 0.00000 -0.00000 0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 0.00000 -0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 0.00000 0.00000 0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 -0.00000 -0.00000 0.00000 0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 0.00000 0.00000 -0.00000 0.00000 2.73289 R10 2.50726 0.00000 -0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 -0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 -0.00000 -0.00000 0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 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 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 -0.00000 -0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 -0.00000 -0.00000 -0.00000 -0.00000 2.95494 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 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 0.00000 -0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 0.00000 0.00000 0.00000 0.00000 2.69025 R33 2.65384 -0.00000 -0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 0.00000 -0.00000 0.00000 0.00000 2.65261 R35 2.61429 0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 0.00000 0.00000 -0.00000 0.00000 2.05109 R37 2.65435 -0.00000 -0.00000 0.00000 0.00000 2.65435 R38 2.04973 -0.00000 -0.00000 0.00000 0.00000 2.04973 R39 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 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 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63655 -0.00000 -0.00000 -0.00000 -0.00000 2.63655 R45 2.62036 0.00000 -0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 -0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 -0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85407 0.00000 -0.00000 -0.00000 -0.00000 1.85407 A3 1.91533 0.00000 -0.00000 0.00000 0.00000 1.91533 A4 2.12340 0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 -0.00000 -0.00000 0.00000 -0.00000 2.23824 A6 1.77513 -0.00000 -0.00000 -0.00000 -0.00000 1.77513 A7 1.77907 -0.00000 -0.00000 -0.00000 -0.00000 1.77907 A8 1.95384 0.00000 -0.00000 0.00000 0.00000 1.95384 A9 2.02278 0.00000 0.00000 0.00000 0.00000 2.02278 A10 2.11363 -0.00000 -0.00000 -0.00000 -0.00000 2.11363 A11 2.14673 -0.00000 -0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13578 -0.00000 -0.00000 -0.00000 -0.00000 2.13578 A14 2.21486 -0.00000 0.00000 -0.00000 -0.00000 2.21486 A15 1.96930 -0.00000 -0.00000 0.00000 0.00000 1.96930 A16 1.87561 -0.00000 -0.00000 0.00000 0.00000 1.87561 A17 1.88744 0.00000 -0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 0.00000 -0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A21 1.91606 -0.00000 0.00000 0.00000 0.00000 1.91606 A22 1.92643 -0.00000 0.00000 -0.00000 -0.00000 1.92643 A23 1.86507 0.00000 0.00000 0.00000 0.00000 1.86507 A24 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A25 1.92799 -0.00000 -0.00000 0.00000 -0.00000 1.92799 A26 1.92651 -0.00000 -0.00000 -0.00000 -0.00000 1.92650 A27 1.94073 -0.00000 -0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 0.00000 0.00000 -0.00000 0.00000 1.92496 A29 1.87953 -0.00000 -0.00000 -0.00000 -0.00000 1.87952 A30 1.92357 0.00000 -0.00000 0.00000 0.00000 1.92357 A31 1.90458 0.00000 -0.00000 0.00000 -0.00000 1.90458 A32 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88910 A33 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A34 1.93207 -0.00000 0.00000 -0.00000 -0.00000 1.93207 A35 1.93152 -0.00000 -0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A38 1.88867 -0.00000 -0.00000 -0.00000 -0.00000 1.88867 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.14164 -0.00000 -0.00000 0.00000 -0.00000 2.14164 A41 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A42 1.93215 0.00000 -0.00000 0.00000 0.00000 1.93215 A43 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A44 2.24935 0.00000 -0.00000 0.00000 0.00000 2.24935 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20319 -0.00000 -0.00000 0.00000 -0.00000 2.20319 A48 2.11561 -0.00000 -0.00000 -0.00000 -0.00000 2.11561 A49 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 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 2.09713 -0.00000 -0.00000 0.00000 0.00000 2.09713 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 0.00000 -0.00000 0.00000 0.00000 2.09221 A55 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A56 2.09094 -0.00000 0.00000 0.00000 0.00000 2.09094 A57 2.09634 0.00000 -0.00000 0.00000 0.00000 2.09634 A58 2.09768 -0.00000 -0.00000 0.00000 -0.00000 2.09768 A59 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 -0.00000 -0.00000 0.00000 -0.00000 2.09239 A61 2.09076 -0.00000 -0.00000 0.00000 0.00000 2.09076 A62 2.10004 0.00000 0.00000 -0.00000 0.00000 2.10004 A63 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A64 2.08073 -0.00000 -0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A67 2.13515 -0.00000 -0.00000 -0.00000 -0.00000 2.13515 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10099 -0.00000 -0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A73 2.07487 -0.00000 -0.00000 0.00000 0.00000 2.07487 A74 2.13933 -0.00000 0.00000 -0.00000 -0.00000 2.13933 A75 2.06176 -0.00000 -0.00000 0.00000 0.00000 2.06176 A76 2.10130 0.00000 -0.00000 0.00000 0.00000 2.10130 A77 2.12011 0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.07992 -0.00000 -0.00000 -0.00000 -0.00000 2.07992 A79 2.12003 0.00000 -0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 0.00000 0.00000 0.00000 0.00000 2.15135 A84 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 A85 3.14170 -0.00000 -0.00000 -0.00000 -0.00000 3.14170 D1 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D2 3.13704 -0.00000 -0.00000 -0.00000 -0.00000 3.13704 D3 0.00464 0.00000 0.00000 0.00000 0.00000 0.00464 D4 -3.12169 0.00000 0.00000 0.00000 0.00000 -3.12168 D5 1.23532 0.00000 -0.00000 0.00000 -0.00000 1.23532 D6 -0.86136 -0.00000 -0.00000 0.00000 0.00000 -0.86136 D7 -2.95663 0.00000 -0.00000 0.00000 0.00000 -2.95663 D8 0.01022 -0.00000 -0.00000 -0.00000 -0.00000 0.01022 D9 3.04143 -0.00000 -0.00000 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-0.00397 D118 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D119 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D120 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 0.00000 -0.00000 0.00000 0.00000 3.11516 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 -3.13745 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.605181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891631 8.116656 6.733577 2 9 0 -1.791228 10.947923 2.995258 3 9 0 2.398874 9.332491 -0.053706 4 8 0 1.185182 8.322352 4.473239 5 7 0 1.085635 11.291648 4.952717 6 7 0 2.378262 11.060945 5.302454 7 7 0 2.197692 12.987433 4.102694 8 7 0 -0.465061 7.305662 6.528152 9 7 0 3.545753 3.963838 12.095429 10 6 0 2.992555 12.109311 4.769601 11 6 0 1.004029 12.431703 4.235901 12 6 0 0.042841 10.326115 5.220621 13 6 0 0.057348 9.133333 4.228386 14 6 0 -1.257422 8.306309 4.408767 15 6 0 -1.270800 7.083270 3.492910 16 6 0 -1.414270 7.883987 5.839888 17 6 0 -2.158838 7.387606 8.098609 18 6 0 -0.863749 7.020029 7.816988 19 6 0 2.793506 4.485133 11.367609 20 6 0 0.071202 6.371777 8.737697 21 6 0 -0.239649 6.212086 10.097871 22 6 0 0.645939 5.594177 10.962612 23 6 0 1.877439 5.119720 10.481713 24 6 0 2.201059 5.276243 9.125237 25 6 0 1.305550 5.895064 8.269179 26 6 0 0.176060 9.633219 2.798444 27 6 0 1.249049 9.244224 1.995017 28 6 0 1.351781 9.726148 0.698891 29 6 0 0.421667 10.595597 0.149793 30 6 0 -0.649297 10.995977 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059985 12.245754 4.877543 33 1 0 0.064718 12.811497 3.856739 34 1 0 1.018017 7.872164 5.321046 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716512 7.258248 9.014935 37 1 0 -1.181068 6.584263 10.489389 38 1 0 0.396195 5.478488 12.011779 39 1 0 3.151518 4.909864 8.752125 40 1 0 1.553880 6.010619 7.219812 41 1 0 1.997848 8.568912 2.388955 42 1 0 0.536941 10.950888 -0.867531 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911716 10.854370 5.177730 45 1 0 0.181636 9.948520 6.236371 46 1 0 -0.410192 6.443304 3.701532 47 1 0 -2.181407 6.498963 3.642385 48 1 0 -1.227863 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816845 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666031 4.235218 4.794441 0.000000 5 N 5.391724 3.496589 5.534181 3.009407 0.000000 6 N 6.203928 4.766610 5.628182 3.100150 1.358832 7 N 7.519789 4.614921 5.538478 4.788054 2.198840 8 N 2.566740 5.244628 7.458620 2.824823 4.557930 9 N 9.350683 12.652033 13.331889 9.092124 10.524605 10 C 7.377137 5.232752 5.597095 4.206600 2.082894 11 C 6.327257 3.399155 5.472791 4.120184 1.349152 12 C 3.972640 2.950033 5.861460 2.424581 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848044 3.043202 5.859626 2.443507 3.833802 15 C 3.767878 3.931164 5.577095 2.920312 5.039273 16 C 1.742243 4.197824 7.167474 2.969351 4.318420 17 C 1.712253 6.233393 9.540208 5.019913 5.972000 18 C 2.547288 6.287897 8.828364 4.132169 5.500079 19 C 8.184314 11.527520 12.413664 8.052533 9.507697 20 C 3.979885 7.575314 9.564134 4.819886 6.289696 21 C 4.688163 8.676558 10.943183 6.174127 7.350574 22 C 6.063171 9.903591 11.764653 7.060148 8.292970 23 C 6.765661 10.172221 11.358450 6.843816 8.324028 24 C 6.302656 9.256509 10.037195 5.652598 7.405349 25 C 4.990979 7.933200 9.070925 4.507258 6.338012 26 C 5.214975 2.374322 3.628512 2.354068 2.866811 27 C 6.393011 3.625791 2.350991 2.644903 3.600922 28 C 7.550792 4.079772 1.348247 4.030398 4.540557 29 C 7.776201 3.621838 2.355036 4.943965 4.898307 30 C 6.845608 2.350041 3.612439 4.794174 4.379983 31 C 5.527817 1.360412 4.068048 3.680468 3.369676 32 H 8.295739 6.282042 5.963523 4.880680 3.124537 33 H 6.249619 2.767597 5.730911 4.667755 2.133865 34 H 4.164177 4.770895 5.738230 0.974366 3.439928 35 H 2.830745 2.321377 6.166990 3.359728 4.028542 36 H 2.443793 7.120840 10.616493 6.081327 6.872136 37 H 4.402315 8.693436 11.468461 6.694337 7.612631 38 H 6.754935 10.770199 12.823416 8.095656 9.170524 39 H 7.132861 9.696928 9.882751 5.815532 7.709120 40 H 4.943115 7.308459 8.040703 3.608837 5.766128 41 H 6.556468 4.514907 2.590458 2.250657 3.849454 42 H 8.807090 4.510157 2.597752 5.987759 5.855978 43 H 7.273432 2.562785 4.511959 5.762790 5.054835 44 H 3.719651 2.354884 6.375268 3.362203 2.057001 45 H 3.612190 3.923750 6.697813 2.600031 2.066149 46 H 4.260393 4.764208 5.508182 2.582939 5.225840 47 H 3.560452 4.512678 6.532147 3.917779 5.946458 48 H 4.658818 3.647628 4.814234 3.289034 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727229 0.000000 9 N 9.893254 12.129565 7.632103 0.000000 10 C 1.326786 1.359291 6.174354 10.969162 0.000000 11 C 2.214730 1.323409 5.804216 11.829509 2.083989 12 C 2.449666 3.602188 3.330275 10.000597 3.476208 13 C 3.202492 4.410324 2.983658 10.039075 4.214831 14 C 4.648106 5.826183 2.474050 10.050489 5.714484 15 C 5.693154 6.874694 3.148232 10.340860 6.713213 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472803 8.142773 2.311262 7.761386 7.740390 18 C 5.758690 7.666701 1.378999 6.862148 7.075199 19 C 8.955436 11.199245 6.480277 1.169335 10.084712 20 C 6.253936 8.352971 2.458010 5.398614 7.563028 21 C 7.304855 9.369530 3.740270 4.834679 8.579910 22 C 8.057536 10.204247 4.881388 3.514285 9.290154 23 C 7.897702 10.133871 5.088840 2.592955 9.095388 24 C 6.935982 9.202630 4.239291 3.514634 8.141796 25 C 6.052973 8.273887 2.855876 4.836149 7.328703 26 C 3.627418 4.127810 4.442890 11.398712 4.236642 27 C 3.938875 4.399300 5.219722 11.626506 4.352798 28 C 4.901851 4.789303 6.568101 12.957578 4.994225 29 C 5.531250 4.949805 7.231419 14.015647 5.499401 30 C 5.308952 4.697021 6.697674 13.836588 5.399451 31 C 4.414346 4.277236 5.365433 12.591431 4.792836 32 H 2.100599 2.149096 6.899642 10.997839 1.081515 33 H 3.241452 2.154303 6.142583 12.580727 3.146206 34 H 3.466833 5.389062 1.994379 8.219290 4.707048 35 H 5.078477 5.890358 3.324484 10.950964 6.019367 36 H 7.362047 9.005724 3.354903 7.717418 8.610988 37 H 7.720997 9.654350 4.089558 5.638158 8.981161 38 H 8.950276 11.053654 5.843843 3.495837 10.156674 39 H 7.094642 9.368784 4.874992 3.496866 8.229083 40 H 5.464581 7.668562 2.496328 5.650532 6.728102 41 H 3.852716 4.743434 4.979424 10.854416 4.380792 42 H 6.439821 5.622166 8.305890 15.030309 6.256936 43 H 6.089071 5.210813 7.450870 14.726432 6.094331 44 H 3.298816 3.920979 3.823148 10.733267 4.121260 45 H 2.633411 4.225168 2.736430 9.025645 3.836886 46 H 5.626814 7.056034 2.955749 9.604935 6.695005 47 H 6.660187 7.841469 3.453152 10.520512 7.714694 48 H 5.888819 6.771778 4.155895 11.298620 6.747342 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431545 1.551602 0.000000 14 C 4.707750 2.535627 1.563689 0.000000 15 C 5.859404 3.902138 2.551012 1.528005 0.000000 16 C 5.394688 2.910438 2.514650 1.500355 2.483956 17 C 7.096982 4.665301 4.789329 3.907877 4.700393 18 C 6.752702 4.300375 4.265271 3.664078 4.343655 19 C 10.826424 8.914521 8.947672 8.912738 9.234706 20 C 7.606513 5.292203 5.287748 4.924155 5.460310 21 C 8.636727 6.386908 6.562983 6.147157 6.741494 22 C 9.598366 7.464947 7.630326 7.343796 7.854155 23 C 9.655988 7.625705 7.650223 7.540714 7.912667 24 C 8.748662 6.738333 6.591797 6.586917 6.858736 25 C 7.686734 5.524703 5.326575 5.223573 5.555372 26 C 3.253203 2.522854 1.519444 2.531540 3.012960 27 C 3.904051 3.609702 2.533848 3.603924 3.641846 28 C 4.466699 4.745454 3.805828 4.752585 4.655028 29 C 4.517378 5.092095 4.348087 5.118499 5.135886 30 C 3.955425 4.385821 3.843167 4.429837 4.712039 31 C 3.279755 3.093556 2.554026 3.137935 3.689500 32 H 3.128123 4.465442 5.111719 6.634289 7.548889 33 H 1.081809 2.835097 3.696899 4.727526 5.893095 34 H 4.686910 2.642523 1.925445 2.489650 3.033665 35 H 4.658400 2.757449 2.164006 1.094444 2.151368 36 H 7.965313 5.605591 5.841344 4.944104 5.710820 37 H 8.835910 6.577182 6.872524 6.320225 7.014826 38 H 10.448968 8.351297 8.605458 8.278696 8.827532 39 H 9.032500 7.174341 6.919234 7.059699 7.206937 40 H 7.101857 4.990341 4.575978 4.590815 4.797832 41 H 4.395456 3.863696 2.732694 3.839971 3.756316 42 H 5.334417 6.140039 5.431564 6.168700 6.102446 43 H 4.449269 5.054815 4.690726 5.112761 5.449181 44 H 2.654261 1.091820 2.191417 2.683920 4.145932 45 H 3.293084 1.092515 2.170710 2.847434 4.224430 46 H 6.176284 4.193935 2.780724 2.165356 1.092577 47 H 6.759931 4.699489 3.506469 2.169699 1.092228 48 H 5.800627 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722860 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391546 3.769240 2.450723 2.425949 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537549 4.951820 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403702 26 C 3.852187 6.211785 5.752890 10.333653 6.776631 27 C 4.870990 7.232880 6.580752 10.624489 7.423073 28 C 6.121638 8.517573 7.930886 11.973653 8.804209 29 C 6.565111 8.951753 8.557035 12.992413 9.576825 30 C 5.853220 8.155849 7.944892 12.764791 9.092699 31 C 4.509914 6.791267 6.584695 11.500858 7.751894 32 H 7.065309 8.523534 7.758331 10.195694 8.081757 33 H 5.513678 7.235762 7.077197 11.540701 8.080457 34 H 2.487038 4.247595 3.239892 7.154388 3.849822 35 H 2.115814 4.249943 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601935 2.938374 37 H 4.833376 2.705037 2.726227 4.579832 2.163736 38 H 6.867055 5.048349 4.643283 2.673726 3.409281 39 H 6.178426 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056187 2.687091 4.589989 2.152381 41 H 4.901082 7.160563 6.328610 9.895784 6.988983 42 H 7.629062 10.017778 9.635064 14.021296 10.651084 43 H 6.494798 8.699184 8.632831 13.636999 9.852059 44 H 3.084507 4.701627 4.655121 9.623432 5.808023 45 H 2.639396 3.937516 3.488158 7.937259 4.365997 46 H 2.767004 4.825325 4.180347 8.536209 5.059627 47 H 2.708471 4.544021 4.408519 9.406613 5.572489 48 H 3.437524 5.731068 5.398104 10.209130 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072087 9.120761 9.071878 7.944316 6.721494 27 C 8.778742 9.700740 9.456765 8.215305 7.112325 28 C 10.159828 11.086721 10.825853 9.566935 8.484610 29 C 10.891132 11.915602 11.783593 10.583967 9.423412 30 C 10.338552 11.457409 11.485785 10.383028 9.139480 31 C 8.975683 10.113928 10.196853 9.142604 7.870475 32 H 9.063323 9.639879 9.324730 8.370938 7.708526 33 H 9.088267 10.144997 10.312112 9.439337 8.297369 34 H 5.211107 6.095485 5.911602 4.755025 3.561332 35 H 6.809665 8.078182 8.404005 7.535904 6.158978 36 H 2.898630 4.227133 5.275331 5.303113 4.311775 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396820 2.142147 1.084524 41 H 8.365907 9.175200 8.797963 7.500697 6.496597 42 H 11.970772 12.986860 12.829840 11.611473 10.470511 43 H 11.046829 12.216500 12.330562 11.277953 10.004071 44 H 6.797813 7.972502 8.294445 7.509173 6.250443 45 H 5.389769 6.443077 6.649510 5.852674 4.671830 46 H 6.402789 7.386455 7.277086 6.131659 4.909964 47 H 6.747298 7.899257 8.071737 7.124796 5.825014 48 H 7.806587 8.904840 8.910195 7.800914 6.525281 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379448 2.719833 2.394036 1.385143 32 H 5.121803 5.021902 5.580674 6.189668 6.263286 33 H 3.351692 4.194530 4.598686 4.333483 3.507471 34 H 3.189627 3.605328 4.991290 5.874911 5.631631 35 H 2.730235 3.991000 4.939678 5.003179 4.067505 36 H 7.256185 8.303555 9.581134 9.978818 9.133360 37 H 8.383827 9.226874 10.589647 11.205659 10.530954 38 H 10.109193 10.735159 12.121765 12.918675 12.412835 39 H 8.161479 8.250126 9.554592 10.666760 10.605986 40 H 5.879635 6.152040 7.507890 8.502299 8.313859 41 H 2.149265 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887121 4.170268 5.143570 5.208169 4.246336 45 H 3.452359 4.429953 5.664130 6.125581 5.460703 46 H 3.366722 3.675653 4.785130 5.527059 5.329137 47 H 4.011664 4.692367 5.618034 5.979683 5.464727 48 H 2.672920 3.128485 3.895205 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754349 0.000000 33 H 2.928117 4.162242 0.000000 34 H 4.428753 5.345891 5.239273 0.000000 35 H 2.810529 7.018841 4.429105 3.501415 0.000000 36 H 7.772577 9.376254 8.073463 5.288517 5.190405 37 H 9.150720 9.540122 9.182726 5.762502 6.831150 38 H 11.055322 10.493644 10.972127 7.133180 8.951920 39 H 9.437648 8.345836 9.794332 5.009926 8.069915 40 H 7.100159 7.116438 7.731739 2.712528 5.607692 41 H 3.369003 4.895370 4.887832 3.169019 4.475234 42 H 3.388172 6.862536 5.099372 6.928814 6.007464 43 H 2.136783 6.979857 3.772927 6.552503 4.550827 44 H 2.965830 5.171448 2.555150 3.554991 2.462210 45 H 4.145794 4.708002 3.724641 2.418389 3.245519 46 H 4.338535 7.418485 6.387762 2.589257 3.061179 47 H 4.487544 8.573576 6.703664 3.865217 2.511691 48 H 3.169382 7.582692 5.753075 3.682277 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232903 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797426 4.301063 4.958462 2.472265 0.000000 41 H 8.236907 8.925321 10.233022 7.430311 5.484445 42 H 11.040095 12.288149 13.994413 11.656234 9.531293 43 H 9.622553 11.153917 13.138140 11.555483 9.225392 44 H 5.559993 6.820563 8.792892 8.038863 5.806133 45 H 4.832934 5.591364 7.306337 6.366889 4.284539 46 H 5.849402 6.832944 8.404840 6.367552 4.052541 47 H 5.452261 6.920219 8.816584 7.554785 5.195078 48 H 6.739004 8.085762 9.890755 8.069049 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217163 4.706680 0.000000 45 H 4.472644 7.183064 6.133201 1.771074 0.000000 46 H 3.469830 6.487813 6.182126 4.678481 4.366029 47 H 4.829280 6.895535 6.073840 4.789465 4.920588 48 H 3.436021 5.175250 4.688094 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417264 0.0696943 0.0646244 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 3124.8541423791 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000005 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2261 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1276 226. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 2 cycles NFock= 2 Conv=0.80D-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 0.000000621 0.000000404 0.000001825 2 9 -0.000000912 0.000000611 0.000001416 3 9 -0.000002981 0.000000100 -0.000001216 4 8 -0.000000545 -0.000000064 -0.000000489 5 7 0.000000305 -0.000000097 0.000000083 6 7 0.000000142 -0.000000345 -0.000001143 7 7 0.000000285 -0.000000208 -0.000000718 8 7 0.000000389 -0.000000024 0.000000416 9 7 0.000003093 -0.000001282 -0.000002235 10 6 0.000000340 -0.000000351 -0.000001141 11 6 -0.000000190 -0.000000238 -0.000000029 12 6 0.000000255 0.000000230 0.000000206 13 6 -0.000000705 0.000000342 0.000000037 14 6 -0.000000693 0.000000425 0.000000876 15 6 -0.000001396 0.000000490 0.000000811 16 6 0.000000140 0.000000367 0.000001000 17 6 0.000001362 0.000000241 0.000001362 18 6 0.000001119 0.000000043 0.000000477 19 6 0.000002445 -0.000000821 -0.000002113 20 6 0.000001509 -0.000000277 -0.000000057 21 6 0.000002296 -0.000000327 0.000000134 22 6 0.000002851 -0.000000653 -0.000000504 23 6 0.000002400 -0.000000834 -0.000001137 24 6 0.000001520 -0.000000732 -0.000001203 25 6 0.000001165 -0.000000475 -0.000000793 26 6 -0.000001358 0.000000271 0.000000171 27 6 -0.000002016 0.000000171 -0.000000339 28 6 -0.000002567 0.000000195 -0.000000338 29 6 -0.000002757 0.000000549 0.000000051 30 6 -0.000002313 0.000000628 0.000000979 31 6 -0.000001473 0.000000439 0.000000890 32 1 0.000000372 -0.000000637 -0.000001839 33 1 -0.000000167 0.000000229 0.000000573 34 1 -0.000000181 -0.000000163 -0.000000443 35 1 -0.000000696 0.000000556 0.000001494 36 1 0.000001850 0.000000257 0.000001641 37 1 0.000002581 -0.000000185 0.000000702 38 1 0.000003259 -0.000000617 -0.000000354 39 1 0.000001203 -0.000000816 -0.000001996 40 1 0.000000546 -0.000000384 -0.000000966 41 1 -0.000001766 -0.000000023 -0.000000985 42 1 -0.000003233 0.000000568 0.000000070 43 1 -0.000002249 0.000000790 0.000001290 44 1 0.000000307 0.000000236 0.000000990 45 1 0.000000725 -0.000000076 0.000000209 46 1 -0.000001435 0.000000292 0.000000231 47 1 -0.000001462 0.000000630 0.000001278 48 1 -0.000001986 0.000000568 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000047 Search for a local minimum. Step number 37 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 37 DE= -3.64D-12 DEPred=-2.61D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 -1 ITU= 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00197 0.00260 0.00312 0.00372 0.00626 Eigenvalues --- 0.00843 0.01055 0.01227 0.01501 0.01651 Eigenvalues --- 0.01744 0.01818 0.01890 0.02026 0.02049 Eigenvalues --- 0.02120 0.02122 0.02130 0.02150 0.02173 Eigenvalues --- 0.02179 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02250 0.02252 0.02269 0.02350 Eigenvalues --- 0.02478 0.02632 0.03529 0.04024 0.04479 Eigenvalues --- 0.04931 0.05115 0.05321 0.05435 0.05573 Eigenvalues --- 0.05627 0.05865 0.06505 0.06956 0.07079 Eigenvalues --- 0.07358 0.08265 0.08823 0.09577 0.12571 Eigenvalues --- 0.14302 0.15573 0.15636 0.15953 0.15983 Eigenvalues --- 0.15996 0.15997 0.16002 0.16005 0.16011 Eigenvalues --- 0.16015 0.16055 0.16126 0.16450 0.16843 Eigenvalues --- 0.18600 0.19306 0.20043 0.21063 0.22042 Eigenvalues --- 0.22496 0.22876 0.23179 0.23544 0.23715 Eigenvalues --- 0.24048 0.24446 0.24598 0.24699 0.24955 Eigenvalues --- 0.24986 0.25058 0.25529 0.25643 0.26100 Eigenvalues --- 0.29112 0.29294 0.29916 0.30469 0.30609 Eigenvalues --- 0.32774 0.33808 0.34064 0.34465 0.34510 Eigenvalues --- 0.34575 0.34627 0.34786 0.35215 0.35387 Eigenvalues --- 0.35406 0.35439 0.35487 0.35530 0.35534 Eigenvalues --- 0.35807 0.35952 0.36033 0.36666 0.37605 Eigenvalues --- 0.38180 0.38962 0.41427 0.41942 0.42306 Eigenvalues --- 0.42927 0.43705 0.44978 0.45207 0.45725 Eigenvalues --- 0.46512 0.46677 0.46875 0.47012 0.47231 Eigenvalues --- 0.47959 0.48438 0.49053 0.49435 0.50798 Eigenvalues --- 0.52484 0.53177 0.53606 0.55361 0.57457 Eigenvalues --- 0.62631 0.63429 1.22051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.62622959D-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= 1.96844695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000394 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 3.29236 -0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 -0.00000 0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 0.00000 0.00000 0.00000 2.66556 R6 1.84129 0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.50726 0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20972 0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 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 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 0.00000 0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 -0.00000 0.00000 -0.00000 -0.00000 2.65261 R35 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 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 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63655 -0.00000 0.00000 -0.00000 -0.00000 2.63655 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85407 0.00000 0.00000 0.00000 0.00000 1.85407 A3 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12340 0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 -0.00000 0.00000 -0.00000 -0.00000 2.23824 A6 1.77513 0.00000 0.00000 0.00000 0.00000 1.77513 A7 1.77907 -0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95384 -0.00000 0.00000 -0.00000 -0.00000 1.95384 A9 2.02278 -0.00000 0.00000 -0.00000 -0.00000 2.02278 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14673 0.00000 0.00000 0.00000 0.00000 2.14673 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13578 0.00000 0.00000 0.00000 0.00000 2.13578 A14 2.21486 0.00000 0.00000 0.00000 0.00000 2.21486 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A17 1.88744 0.00000 0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A21 1.91606 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.735936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891636 8.116645 6.733574 2 9 0 -1.791229 10.947924 2.995257 3 9 0 2.398875 9.332491 -0.053703 4 8 0 1.185181 8.322354 4.473240 5 7 0 1.085635 11.291648 4.952719 6 7 0 2.378260 11.060943 5.302459 7 7 0 2.197697 12.987428 4.102694 8 7 0 -0.465061 7.305664 6.528152 9 7 0 3.545756 3.963843 12.095428 10 6 0 2.992557 12.109306 4.769605 11 6 0 1.004032 12.431701 4.235900 12 6 0 0.042838 10.326117 5.220622 13 6 0 0.057346 9.133335 4.228387 14 6 0 -1.257423 8.306311 4.408767 15 6 0 -1.270802 7.083272 3.492909 16 6 0 -1.414271 7.883986 5.839888 17 6 0 -2.158841 7.387598 8.098607 18 6 0 -0.863750 7.020027 7.816987 19 6 0 2.793509 4.485137 11.367608 20 6 0 0.071203 6.371777 8.737697 21 6 0 -0.239646 6.212089 10.097871 22 6 0 0.645943 5.594181 10.962612 23 6 0 1.877441 5.119723 10.481712 24 6 0 2.201059 5.276243 9.125236 25 6 0 1.305550 5.895063 8.269178 26 6 0 0.176059 9.633219 2.798445 27 6 0 1.249049 9.244224 1.995019 28 6 0 1.351782 9.726148 0.698893 29 6 0 0.421668 10.595597 0.149794 30 6 0 -0.649296 10.995977 0.941876 31 6 0 -0.749587 10.512730 2.236108 32 1 0 4.059988 12.245748 4.877548 33 1 0 0.064724 12.811496 3.856735 34 1 0 1.018016 7.872166 5.321048 35 1 0 -2.098068 8.957474 4.149706 36 1 0 -2.716515 7.258236 9.014932 37 1 0 -1.181064 6.584269 10.489390 38 1 0 0.396200 5.478495 12.011779 39 1 0 3.151517 4.909862 8.752123 40 1 0 1.553878 6.010616 7.219810 41 1 0 1.997847 8.568913 2.388958 42 1 0 0.536943 10.950888 -0.867531 43 1 0 -1.403167 11.680454 0.570246 44 1 0 -0.911717 10.854373 5.177729 45 1 0 0.181632 9.948522 6.236371 46 1 0 -0.410194 6.443306 3.701530 47 1 0 -2.181409 6.498965 3.642384 48 1 0 -1.227866 7.386529 2.443661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816851 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235218 4.794440 0.000000 5 N 5.391731 3.496591 5.534181 3.009405 0.000000 6 N 6.203933 4.766613 5.628183 3.100147 1.358832 7 N 7.519798 4.614924 5.538472 4.788049 2.198840 8 N 2.566740 5.244629 7.458617 2.824821 4.557928 9 N 9.350682 12.652032 13.331884 9.092122 10.524601 10 C 7.377143 5.232756 5.597094 4.206596 2.082895 11 C 6.327267 3.399158 5.472786 4.120179 1.349152 12 C 3.972647 2.950033 5.861459 2.424581 1.446183 13 C 4.000764 2.868897 4.884539 1.410551 2.498070 14 C 2.848043 3.043203 5.859625 2.443508 3.833803 15 C 3.767874 3.931163 5.577094 2.920313 5.039273 16 C 1.742243 4.197826 7.167473 2.969351 4.318421 17 C 1.712253 6.233397 9.540207 5.019913 5.972004 18 C 2.547288 6.287899 8.828362 4.132168 5.500079 19 C 8.184314 11.527519 12.413659 8.052531 9.507693 20 C 3.979885 7.575315 9.564131 4.819884 6.289695 21 C 4.688163 8.676559 10.943179 6.174125 7.350569 22 C 6.063171 9.903591 11.764648 7.060145 8.292965 23 C 6.765661 10.172221 11.358445 6.843815 8.324024 24 C 6.302656 9.256510 10.037191 5.652598 7.405347 25 C 4.990979 7.933202 9.070922 4.507257 6.338011 26 C 5.214977 2.374322 3.628512 2.354068 2.866812 27 C 6.393012 3.625790 2.350991 2.644901 3.600921 28 C 7.550793 4.079772 1.348248 4.030396 4.540558 29 C 7.776204 3.621838 2.355036 4.943964 4.898309 30 C 6.845612 2.350041 3.612439 4.794174 4.379985 31 C 5.527821 1.360412 4.068048 3.680467 3.369678 32 H 8.295745 6.282046 5.963522 4.880676 3.124537 33 H 6.249631 2.767599 5.730905 4.667751 2.133865 34 H 4.164178 4.770896 5.738229 0.974366 3.439926 35 H 2.830745 2.321378 6.166992 3.359728 4.028543 36 H 2.443793 7.120846 10.616492 6.081327 6.872141 37 H 4.402316 8.693435 11.468457 6.694334 7.612625 38 H 6.754935 10.770199 12.823411 8.095653 9.170518 39 H 7.132860 9.696930 9.882747 5.815532 7.709120 40 H 4.943114 7.308461 8.040701 3.608838 5.766130 41 H 6.556468 4.514907 2.590458 2.250655 3.849453 42 H 8.807093 4.510157 2.597752 5.987758 5.855979 43 H 7.273437 2.562785 4.511959 5.762790 5.054837 44 H 3.719662 2.354884 6.375268 3.362203 2.057002 45 H 3.612196 3.923749 6.697813 2.600031 2.066149 46 H 4.260389 4.764207 5.508179 2.582940 5.225840 47 H 3.560445 4.512677 6.532147 3.917780 5.946459 48 H 4.658815 3.647625 4.814234 3.289036 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867126 6.727226 0.000000 9 N 9.893246 12.129557 7.632102 0.000000 10 C 1.326786 1.359291 6.174349 10.969152 0.000000 11 C 2.214730 1.323409 5.804214 11.829504 2.083989 12 C 2.449666 3.602188 3.330275 10.000596 3.476208 13 C 3.202491 4.410322 2.983657 10.039074 4.214830 14 C 4.648105 5.826182 2.474050 10.050489 5.714483 15 C 5.693154 6.874692 3.148234 10.340861 6.713212 16 C 4.976463 6.489166 1.307350 8.893884 6.198304 17 C 6.472804 8.142778 2.311262 7.761386 7.740393 18 C 5.758687 7.666701 1.378999 6.862147 7.075197 19 C 8.955428 11.199238 6.480277 1.169336 10.084703 20 C 6.253931 8.352968 2.458010 5.398613 7.563023 21 C 7.304847 9.369526 3.740269 4.834679 8.579903 22 C 8.057527 10.204240 4.881387 3.514284 9.290145 23 C 7.897694 10.133865 5.088840 2.592955 9.095380 24 C 6.935977 9.202626 4.239291 3.514633 8.141790 25 C 6.052970 8.273884 2.855876 4.836148 7.328699 26 C 3.627419 4.127808 4.442889 11.398710 4.236642 27 C 3.938876 4.399295 5.219720 11.626502 4.352797 28 C 4.901853 4.789299 6.568099 12.957573 4.994225 29 C 5.531253 4.949803 7.231417 14.015644 5.499403 30 C 5.308955 4.697022 6.697673 13.836586 5.399454 31 C 4.414349 4.277237 5.365433 12.591430 4.792839 32 H 2.100599 2.149096 6.899636 10.997826 1.081515 33 H 3.241451 2.154304 6.142583 12.580724 3.146206 34 H 3.466829 5.389057 1.994377 8.219288 4.707043 35 H 5.078478 5.890360 3.324483 10.950963 6.019368 36 H 7.362050 9.005732 3.354903 7.717417 8.610993 37 H 7.720988 9.654344 4.089557 5.638158 8.981153 38 H 8.950266 11.053646 5.843842 3.495836 10.156664 39 H 7.094639 9.368780 4.874992 3.496865 8.229077 40 H 5.464581 7.668561 2.496328 5.650532 6.728100 41 H 3.852715 4.743427 4.979421 10.854412 4.380789 42 H 6.439824 5.622164 8.305889 15.030305 6.256938 43 H 6.089075 5.210815 7.450870 14.726431 6.094335 44 H 3.298815 3.920980 3.823150 10.733268 4.121260 45 H 2.633410 4.225168 2.736429 9.025645 3.836886 46 H 5.626813 7.056030 2.955751 9.604937 6.695003 47 H 6.660187 7.841468 3.453154 10.520515 7.714693 48 H 5.888820 6.771776 4.155897 11.298622 6.747341 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707750 2.535627 1.563689 0.000000 15 C 5.859403 3.902139 2.551012 1.528005 0.000000 16 C 5.394690 2.910440 2.514650 1.500355 2.483956 17 C 7.096988 4.665306 4.789330 3.907877 4.700391 18 C 6.752704 4.300377 4.265271 3.664078 4.343655 19 C 10.826420 8.914520 8.947671 8.912737 9.234707 20 C 7.606512 5.292204 5.287747 4.924155 5.460311 21 C 8.636724 6.386907 6.562982 6.147157 6.741496 22 C 9.598363 7.464945 7.630324 7.343796 7.854156 23 C 9.655984 7.625705 7.650222 7.540714 7.912669 24 C 8.748661 6.738335 6.591798 6.586918 6.858738 25 C 7.686734 5.524706 5.326576 5.223573 5.555373 26 C 3.253200 2.522854 1.519444 2.531540 3.012959 27 C 3.904047 3.609701 2.533847 3.603923 3.641845 28 C 4.466695 4.745453 3.805827 4.752584 4.655026 29 C 4.517376 5.092094 4.348087 5.118499 5.135884 30 C 3.955425 4.385821 3.843166 4.429837 4.712038 31 C 3.279755 3.093556 2.554026 3.137935 3.689499 32 H 3.128123 4.465442 5.111718 6.634288 7.548887 33 H 1.081809 2.835097 3.696897 4.727527 5.893094 34 H 4.686907 2.642523 1.925445 2.489651 3.033667 35 H 4.658402 2.757448 2.164007 1.094444 2.151368 36 H 7.965322 5.605597 5.841345 4.944104 5.710817 37 H 8.835907 6.577179 6.872522 6.320224 7.014827 38 H 10.448963 8.351295 8.605456 8.278696 8.827534 39 H 9.032498 7.174343 6.919235 7.059700 7.206938 40 H 7.101858 4.990345 4.575980 4.590816 4.797833 41 H 4.395451 3.863695 2.732693 3.839970 3.756315 42 H 5.334415 6.140039 5.431564 6.168700 6.102445 43 H 4.449269 5.054815 4.690726 5.112761 5.449180 44 H 2.654261 1.091820 2.191417 2.683922 4.145934 45 H 3.293084 1.092515 2.170709 2.847433 4.224430 46 H 6.176282 4.193936 2.780724 2.165357 1.092577 47 H 6.759930 4.699490 3.506470 2.169699 1.092228 48 H 5.800625 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733904 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229278 0.000000 21 C 4.722859 3.010347 2.498940 3.714112 1.404351 22 C 5.977457 4.391547 3.769240 2.450723 2.425949 23 C 6.326377 5.207112 4.269197 1.423619 2.805659 24 C 5.537549 4.951819 3.761031 2.450526 2.426246 25 C 4.153876 3.776077 2.485132 3.715129 1.403701 26 C 3.852187 6.211786 5.752889 10.333651 6.776630 27 C 4.870989 7.232880 6.580750 10.624485 7.423070 28 C 6.121637 8.517573 7.930885 11.973648 8.804207 29 C 6.565111 8.951755 8.557035 12.992409 9.576824 30 C 5.853221 8.155851 7.944892 12.764789 9.092698 31 C 4.509915 6.791270 6.584696 11.500857 7.751894 32 H 7.065307 8.523536 7.758327 10.195681 8.081750 33 H 5.513681 7.235771 7.077201 11.540699 8.080459 34 H 2.487037 4.247594 3.239891 7.154386 3.849820 35 H 2.115814 4.249943 4.327376 9.799358 5.695719 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705038 2.726227 4.579831 2.163736 38 H 6.867054 5.048349 4.643283 2.673726 3.409280 39 H 6.178426 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687090 4.589989 2.152381 41 H 4.901081 7.160561 6.328607 9.895779 6.988980 42 H 7.629062 10.017779 9.635064 14.021292 10.651083 43 H 6.494799 8.699188 8.632833 13.636997 9.852059 44 H 3.084512 4.701635 4.655125 9.623433 5.808026 45 H 2.639397 3.937520 3.488159 7.937258 4.365997 46 H 2.767003 4.825323 4.180348 8.536211 5.059628 47 H 2.708470 4.544018 4.408519 9.406615 5.572491 48 H 3.437524 5.731067 5.398105 10.209131 6.506319 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404622 0.000000 24 C 2.789063 2.428050 1.403301 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072085 9.120759 9.071876 7.944316 6.721494 27 C 8.778739 9.700736 9.456762 8.215302 7.112323 28 C 10.159825 11.086717 10.825850 9.566932 8.484608 29 C 10.891130 11.915599 11.783590 10.583965 9.423410 30 C 10.338551 11.457408 11.485784 10.383027 9.139480 31 C 8.975683 10.113927 10.196852 9.142604 7.870475 32 H 9.063313 9.639867 9.324719 8.370930 7.708520 33 H 9.088267 10.144996 10.312111 9.439337 8.297370 34 H 5.211105 6.095483 5.911600 4.755025 3.561332 35 H 6.809664 8.078181 8.404005 7.535904 6.158978 36 H 2.898631 4.227134 5.275331 5.303112 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410360 3.873953 39 H 3.873864 3.410639 2.158423 1.084813 2.147430 40 H 3.397140 3.873801 3.396820 2.142147 1.084524 41 H 8.365903 9.175196 8.797958 7.500694 6.496594 42 H 11.970770 12.986858 12.829837 11.611471 10.470509 43 H 11.046829 12.216499 12.330561 11.277953 10.004071 44 H 6.797814 7.972502 8.294447 7.509176 6.250447 45 H 5.389767 6.443076 6.649510 5.852676 4.671833 46 H 6.402791 7.386458 7.277089 6.131661 4.909965 47 H 6.747300 7.899259 8.071740 7.124798 5.825015 48 H 7.806588 8.904842 8.910197 7.800915 6.525283 26 27 28 29 30 26 C 0.000000 27 C 1.395749 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379448 2.719833 2.394036 1.385143 32 H 5.121804 5.021901 5.580674 6.189671 6.263289 33 H 3.351688 4.194525 4.598680 4.333477 3.507468 34 H 3.189627 3.605327 4.991289 5.874910 5.631631 35 H 2.730237 3.991001 4.939680 5.003181 4.067506 36 H 7.256186 8.303554 9.581134 9.978820 9.133364 37 H 8.383825 9.226871 10.589643 11.205657 10.530953 38 H 10.109190 10.735155 12.121761 12.918672 12.412833 39 H 8.161479 8.250123 9.554589 10.666758 10.605986 40 H 5.879635 6.152039 7.507888 8.502298 8.313859 41 H 2.149265 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887121 4.170268 5.143569 5.208168 4.246336 45 H 3.452359 4.429952 5.664130 6.125581 5.460703 46 H 3.366720 3.675651 4.785127 5.527056 5.329134 47 H 4.011663 4.692366 5.618033 5.979682 5.464726 48 H 2.672919 3.128485 3.895205 4.275618 3.951989 31 32 33 34 35 31 C 0.000000 32 H 5.754352 0.000000 33 H 2.928115 4.162243 0.000000 34 H 4.428753 5.345886 5.239270 0.000000 35 H 2.810531 7.018842 4.429107 3.501415 0.000000 36 H 7.772580 9.376257 8.073474 5.288517 5.190405 37 H 9.150719 9.540112 9.182726 5.762499 6.831148 38 H 11.055320 10.493631 10.972125 7.133177 8.951919 39 H 9.437648 8.345829 9.794332 5.009926 8.069916 40 H 7.100160 7.116435 7.731741 2.712530 5.607692 41 H 3.369003 4.895367 4.887826 3.169017 4.475235 42 H 3.388172 6.862539 5.099366 6.928814 6.007466 43 H 2.136783 6.979862 3.772926 6.552503 4.550829 44 H 2.965829 5.171449 2.555151 3.554992 2.462211 45 H 4.145794 4.708002 3.724642 2.418389 3.245517 46 H 4.338533 7.418482 6.387760 2.589260 3.061179 47 H 4.487543 8.573575 6.703664 3.865219 2.511690 48 H 3.169379 7.582692 5.753072 3.682280 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232906 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325957 4.959133 4.305865 0.000000 40 H 4.797424 4.301063 4.958462 2.472265 0.000000 41 H 8.236905 8.925317 10.233017 7.430308 5.484443 42 H 11.040097 12.288147 13.994410 11.656231 9.531292 43 H 9.622557 11.153916 13.138139 11.555483 9.225393 44 H 5.560002 6.820563 8.792892 8.038867 5.806138 45 H 4.832939 5.591360 7.306334 6.366892 4.284544 46 H 5.849399 6.832946 8.404843 6.367553 4.052542 47 H 5.452257 6.920221 8.816587 7.554786 5.195078 48 H 6.739001 8.085763 9.890757 8.069050 5.695861 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633156 6.217162 4.706680 0.000000 45 H 4.472644 7.183064 6.133201 1.771074 0.000000 46 H 3.469829 6.487810 6.182124 4.678483 4.366030 47 H 4.829280 6.895534 6.073839 4.789466 4.920587 48 H 3.436022 5.175249 4.688092 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417262 0.0696943 0.0646244 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 3124.8542121883 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.000009 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2289 2090. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 4 cycles NFock= 4 Conv=0.30D-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 0.000000740 0.000000524 0.000001833 2 9 -0.000001115 0.000000670 0.000001568 3 9 -0.000003185 0.000000165 -0.000001057 4 8 -0.000000588 -0.000000101 -0.000000461 5 7 0.000000262 -0.000000030 -0.000000163 6 7 0.000000673 -0.000000455 -0.000000823 7 7 -0.000000192 -0.000000283 -0.000000673 8 7 0.000000398 0.000000110 0.000000326 9 7 0.000002946 -0.000001167 -0.000002394 10 6 0.000000141 -0.000000543 -0.000001221 11 6 0.000000106 0.000000299 -0.000000229 12 6 0.000000109 -0.000000036 0.000000324 13 6 -0.000000561 0.000000071 0.000000304 14 6 -0.000000681 0.000000351 0.000000982 15 6 -0.000001423 0.000000487 0.000000807 16 6 0.000000054 0.000000283 0.000000936 17 6 0.000001276 0.000000211 0.000001348 18 6 0.000001140 -0.000000039 0.000000583 19 6 0.000003023 -0.000001245 -0.000001522 20 6 0.000001530 -0.000000269 -0.000000031 21 6 0.000002277 -0.000000320 0.000000103 22 6 0.000002510 -0.000000507 -0.000000430 23 6 0.000002196 -0.000000697 -0.000001275 24 6 0.000001561 -0.000000667 -0.000001586 25 6 0.000001120 -0.000000424 -0.000000862 26 6 -0.000001323 0.000000234 0.000000295 27 6 -0.000001746 0.000000123 -0.000000646 28 6 -0.000002605 0.000000341 -0.000000578 29 6 -0.000002675 0.000000415 0.000000230 30 6 -0.000002067 0.000000611 0.000000614 31 6 -0.000001558 0.000000593 0.000000751 32 1 0.000000344 -0.000000648 -0.000001821 33 1 -0.000000106 0.000000175 0.000000591 34 1 -0.000000236 -0.000000076 -0.000000502 35 1 -0.000000694 0.000000609 0.000001444 36 1 0.000001831 0.000000233 0.000001702 37 1 0.000002583 -0.000000193 0.000000704 38 1 0.000003277 -0.000000642 -0.000000294 39 1 0.000001300 -0.000000861 -0.000001994 40 1 0.000000563 -0.000000398 -0.000000940 41 1 -0.000001803 -0.000000012 -0.000000964 42 1 -0.000003264 0.000000545 0.000000165 43 1 -0.000002280 0.000000785 0.000001334 44 1 0.000000236 0.000000288 0.000000954 45 1 0.000000733 -0.000000067 0.000000249 46 1 -0.000001414 0.000000313 0.000000244 47 1 -0.000001433 0.000000658 0.000001285 48 1 -0.000001979 0.000000585 0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000053 Search for a local minimum. Step number 38 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 38 DE= -1.96D-11 DEPred=-1.74D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 0 ITU= -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00260 0.00316 0.00372 0.00622 Eigenvalues --- 0.00846 0.01054 0.01226 0.01500 0.01650 Eigenvalues --- 0.01747 0.01818 0.01890 0.02026 0.02049 Eigenvalues --- 0.02120 0.02122 0.02130 0.02150 0.02173 Eigenvalues --- 0.02179 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02250 0.02252 0.02269 0.02349 Eigenvalues --- 0.02479 0.02623 0.03503 0.04017 0.04478 Eigenvalues --- 0.04926 0.05116 0.05336 0.05437 0.05571 Eigenvalues --- 0.05627 0.05863 0.06511 0.06940 0.07084 Eigenvalues --- 0.07379 0.08282 0.08818 0.09582 0.12583 Eigenvalues --- 0.14263 0.15558 0.15640 0.15954 0.15982 Eigenvalues --- 0.15996 0.15997 0.16002 0.16005 0.16010 Eigenvalues --- 0.16015 0.16049 0.16126 0.16451 0.16817 Eigenvalues --- 0.18583 0.19293 0.20071 0.21062 0.22042 Eigenvalues --- 0.22496 0.22881 0.23195 0.23555 0.23715 Eigenvalues --- 0.24012 0.24450 0.24606 0.24706 0.24956 Eigenvalues --- 0.24984 0.25059 0.25521 0.25672 0.26095 Eigenvalues --- 0.29124 0.29321 0.29922 0.30450 0.30700 Eigenvalues --- 0.32710 0.33785 0.34066 0.34464 0.34508 Eigenvalues --- 0.34575 0.34629 0.34762 0.35216 0.35386 Eigenvalues --- 0.35405 0.35440 0.35486 0.35530 0.35539 Eigenvalues --- 0.35812 0.35955 0.36034 0.36674 0.37638 Eigenvalues --- 0.38114 0.38978 0.41448 0.42005 0.42307 Eigenvalues --- 0.42932 0.43682 0.44964 0.45205 0.45734 Eigenvalues --- 0.46473 0.46676 0.46876 0.46982 0.47228 Eigenvalues --- 0.47958 0.48403 0.49008 0.49455 0.50625 Eigenvalues --- 0.52496 0.53176 0.53654 0.55333 0.57460 Eigenvalues --- 0.62615 0.63476 1.22059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.71262577D-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= 1.95533838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000387 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 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23569 0.00000 0.00000 0.00000 0.00000 3.23569 R3 2.57081 0.00000 0.00000 0.00000 0.00000 2.57081 R4 2.54782 -0.00000 0.00000 -0.00000 -0.00000 2.54782 R5 2.66556 -0.00000 0.00000 -0.00000 -0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50088 -0.00000 0.00000 -0.00000 -0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 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 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 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 2.76577 0.00000 0.00000 0.00000 0.00000 2.76577 R32 2.69025 0.00000 0.00000 0.00000 0.00000 2.69025 R33 2.65384 0.00000 0.00000 0.00000 0.00000 2.65384 R34 2.65261 0.00000 0.00000 0.00000 0.00000 2.65261 R35 2.61429 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0.00000 0.00000 0.00000 0.00000 3.11516 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 -3.13745 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.268757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891632 8.116652 6.733576 2 9 0 -1.791228 10.947923 2.995258 3 9 0 2.398876 9.332493 -0.053705 4 8 0 1.185183 8.322353 4.473240 5 7 0 1.085634 11.291649 4.952718 6 7 0 2.378261 11.060946 5.302455 7 7 0 2.197690 12.987431 4.102690 8 7 0 -0.465060 7.305663 6.528152 9 7 0 3.545752 3.963836 12.095430 10 6 0 2.992554 12.109311 4.769598 11 6 0 1.004027 12.431702 4.235899 12 6 0 0.042840 10.326115 5.220622 13 6 0 0.057348 9.133334 4.228386 14 6 0 -1.257421 8.306310 4.408767 15 6 0 -1.270799 7.083270 3.492910 16 6 0 -1.414269 7.883987 5.839888 17 6 0 -2.158839 7.387603 8.098608 18 6 0 -0.863749 7.020028 7.816987 19 6 0 2.793506 4.485131 11.367609 20 6 0 0.071203 6.371776 8.737698 21 6 0 -0.239646 6.212091 10.097872 22 6 0 0.645941 5.594181 10.962614 23 6 0 1.877438 5.119719 10.481713 24 6 0 2.201056 5.276237 9.125236 25 6 0 1.305548 5.895059 8.269178 26 6 0 0.176061 9.633219 2.798445 27 6 0 1.249050 9.244225 1.995018 28 6 0 1.351782 9.726150 0.698892 29 6 0 0.421668 10.595599 0.149794 30 6 0 -0.649296 10.995978 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059984 12.245755 4.877540 33 1 0 0.064717 12.811495 3.856737 34 1 0 1.018018 7.872166 5.321047 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716513 7.258244 9.014934 37 1 0 -1.181063 6.584273 10.489391 38 1 0 0.396199 5.478497 12.011781 39 1 0 3.151514 4.909854 8.752124 40 1 0 1.553876 6.010610 7.219810 41 1 0 1.997849 8.568914 2.388957 42 1 0 0.536942 10.950890 -0.867530 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911717 10.854370 5.177732 45 1 0 0.181636 9.948520 6.236371 46 1 0 -0.410191 6.443305 3.701532 47 1 0 -2.181406 6.498963 3.642385 48 1 0 -1.227862 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816846 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235218 4.794441 0.000000 5 N 5.391726 3.496589 5.534181 3.009406 0.000000 6 N 6.203930 4.766610 5.628180 3.100149 1.358832 7 N 7.519791 4.614918 5.538471 4.788051 2.198839 8 N 2.566740 5.244628 7.458619 2.824823 4.557930 9 N 9.350683 12.652034 13.331890 9.092125 10.524607 10 C 7.377139 5.232751 5.597090 4.206598 2.082894 11 C 6.327259 3.399153 5.472787 4.120182 1.349152 12 C 3.972642 2.950033 5.861460 2.424580 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848043 3.043202 5.859626 2.443508 3.833802 15 C 3.767877 3.931164 5.577095 2.920312 5.039273 16 C 1.742243 4.197824 7.167474 2.969351 4.318420 17 C 1.712253 6.233394 9.540208 5.019913 5.972001 18 C 2.547288 6.287898 8.828364 4.132169 5.500080 19 C 8.184314 11.527521 12.413664 8.052534 9.507699 20 C 3.979885 7.575314 9.564134 4.819886 6.289697 21 C 4.688163 8.676557 10.943182 6.174126 7.350571 22 C 6.063171 9.903591 11.764652 7.060147 8.292968 23 C 6.765661 10.172221 11.358450 6.843817 8.324029 24 C 6.302656 9.256511 10.037196 5.652600 7.405353 25 C 4.990979 7.933202 9.070926 4.507260 6.338017 26 C 5.214976 2.374323 3.628512 2.354068 2.866811 27 C 6.393012 3.625791 2.350990 2.644903 3.600921 28 C 7.550792 4.079773 1.348247 4.030398 4.540557 29 C 7.776202 3.621838 2.355036 4.943965 4.898307 30 C 6.845609 2.350041 3.612439 4.794174 4.379983 31 C 5.527818 1.360412 4.068048 3.680468 3.369676 32 H 8.295742 6.282041 5.963517 4.880678 3.124537 33 H 6.249621 2.767594 5.730908 4.667753 2.133865 34 H 4.164177 4.770895 5.738230 0.974366 3.439928 35 H 2.830745 2.321377 6.166990 3.359728 4.028542 36 H 2.443794 7.120842 10.616493 6.081327 6.872138 37 H 4.402315 8.693433 11.468459 6.694335 7.612625 38 H 6.754935 10.770197 12.823414 8.095654 9.170520 39 H 7.132861 9.696932 9.882753 5.815535 7.709128 40 H 4.943114 7.308463 8.040706 3.608841 5.766136 41 H 6.556469 4.514908 2.590458 2.250657 3.849453 42 H 8.807090 4.510158 2.597752 5.987758 5.855977 43 H 7.273433 2.562785 4.511958 5.762791 5.054834 44 H 3.719652 2.354885 6.375269 3.362203 2.057002 45 H 3.612192 3.923750 6.697813 2.600030 2.066149 46 H 4.260391 4.764208 5.508182 2.582939 5.225840 47 H 3.560450 4.512678 6.532147 3.917779 5.946458 48 H 4.658817 3.647628 4.814235 3.289035 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727228 0.000000 9 N 9.893257 12.129569 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969166 0.000000 11 C 2.214731 1.323409 5.804215 11.829512 2.083989 12 C 2.449666 3.602188 3.330275 10.000599 3.476208 13 C 3.202491 4.410321 2.983658 10.039076 4.214829 14 C 4.648105 5.826180 2.474050 10.050489 5.714482 15 C 5.693154 6.874691 3.148233 10.340860 6.713211 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472804 8.142775 2.311262 7.761386 7.740393 18 C 5.758691 7.666702 1.378999 6.862148 7.075200 19 C 8.955438 11.199248 6.480277 1.169335 10.084715 20 C 6.253937 8.352972 2.458010 5.398614 7.563029 21 C 7.304852 9.369528 3.740269 4.834679 8.579908 22 C 8.057534 10.204246 4.881388 3.514285 9.290153 23 C 7.897704 10.133874 5.088840 2.592955 9.095391 24 C 6.935988 9.202636 4.239291 3.514634 8.141803 25 C 6.052979 8.273892 2.855876 4.836149 7.328709 26 C 3.627417 4.127805 4.442890 11.398713 4.236639 27 C 3.938874 4.399294 5.219722 11.626507 4.352794 28 C 4.901849 4.789296 6.568100 12.957578 4.994221 29 C 5.531249 4.949798 7.231418 14.015648 5.499397 30 C 5.308951 4.697016 6.697674 13.836589 5.399447 31 C 4.414346 4.277231 5.365434 12.591432 4.792834 32 H 2.100599 2.149096 6.899641 10.997843 1.081515 33 H 3.241452 2.154303 6.142582 12.580729 3.146206 34 H 3.466833 5.389060 1.994379 8.219291 4.707047 35 H 5.078477 5.890356 3.324483 10.950964 6.019365 36 H 7.362049 9.005727 3.354903 7.717417 8.610991 37 H 7.720991 9.654345 4.089557 5.638158 8.981156 38 H 8.950272 11.053651 5.843842 3.495837 10.156671 39 H 7.094651 9.368792 4.874993 3.496866 8.229092 40 H 5.464591 7.668570 2.496328 5.650533 6.728111 41 H 3.852714 4.743428 4.979424 10.854417 4.380788 42 H 6.439820 5.622159 8.305890 15.030309 6.256931 43 H 6.089070 5.210808 7.450871 14.726433 6.094328 44 H 3.298816 3.920980 3.823148 10.733268 4.121260 45 H 2.633411 4.225169 2.736430 9.025646 3.836886 46 H 5.626814 7.056030 2.955750 9.604935 6.695003 47 H 6.660187 7.841466 3.453153 10.520512 7.714693 48 H 5.888819 6.771774 4.155896 11.298621 6.747340 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707748 2.535627 1.563689 0.000000 15 C 5.859402 3.902138 2.551012 1.528005 0.000000 16 C 5.394688 2.910438 2.514650 1.500355 2.483956 17 C 7.096984 4.665302 4.789329 3.907877 4.700392 18 C 6.752703 4.300376 4.265271 3.664078 4.343655 19 C 10.826427 8.914522 8.947673 8.912738 9.234706 20 C 7.606514 5.292204 5.287748 4.924155 5.460310 21 C 8.636725 6.386906 6.562982 6.147157 6.741495 22 C 9.598365 7.464945 7.630325 7.343796 7.854155 23 C 9.655990 7.625706 7.650224 7.540714 7.912667 24 C 8.748667 6.738337 6.591799 6.586918 6.858735 25 C 7.686739 5.524707 5.326577 5.223573 5.555371 26 C 3.253199 2.522854 1.519444 2.531541 3.012960 27 C 3.904048 3.609702 2.533848 3.603924 3.641846 28 C 4.466695 4.745454 3.805827 4.752585 4.655028 29 C 4.517374 5.092095 4.348087 5.118499 5.135886 30 C 3.955422 4.385821 3.843167 4.429837 4.712040 31 C 3.279752 3.093556 2.554026 3.137935 3.689500 32 H 3.128123 4.465441 5.111718 6.634288 7.548887 33 H 1.081809 2.835097 3.696897 4.727524 5.893092 34 H 4.686909 2.642523 1.925445 2.489650 3.033665 35 H 4.658399 2.757448 2.164006 1.094444 2.151368 36 H 7.965316 5.605593 5.841344 4.944104 5.710819 37 H 8.835905 6.577177 6.872522 6.320224 7.014827 38 H 10.448965 8.351294 8.605457 8.278696 8.827533 39 H 9.032507 7.174346 6.919237 7.059700 7.206935 40 H 7.101864 4.990347 4.575982 4.590816 4.797830 41 H 4.395453 3.863696 2.732694 3.839971 3.756316 42 H 5.334413 6.140039 5.431564 6.168700 6.102446 43 H 4.449265 5.054815 4.690726 5.112761 5.449182 44 H 2.654261 1.091820 2.191417 2.683920 4.145933 45 H 3.293085 1.092515 2.170709 2.847434 4.224430 46 H 6.176282 4.193935 2.780724 2.165356 1.092577 47 H 6.759929 4.699490 3.506470 2.169699 1.092228 48 H 5.800624 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692814 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722859 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391546 3.769240 2.450724 2.425949 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537549 4.951819 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403702 26 C 3.852187 6.211785 5.752890 10.333654 6.776631 27 C 4.870990 7.232880 6.580752 10.624490 7.423073 28 C 6.121638 8.517574 7.930886 11.973653 8.804209 29 C 6.565111 8.951754 8.557035 12.992413 9.576826 30 C 5.853220 8.155850 7.944892 12.764791 9.092699 31 C 4.509915 6.791268 6.584696 11.500859 7.751894 32 H 7.065309 8.523536 7.758332 10.195697 8.081758 33 H 5.513677 7.235764 7.077198 11.540704 8.080458 34 H 2.487038 4.247595 3.239892 7.154388 3.849822 35 H 2.115814 4.249943 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705037 2.726227 4.579832 2.163736 38 H 6.867054 5.048349 4.643283 2.673726 3.409281 39 H 6.178427 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687091 4.589990 2.152381 41 H 4.901082 7.160563 6.328610 9.895785 6.988983 42 H 7.629062 10.017779 9.635064 14.021296 10.651084 43 H 6.494798 8.699185 8.632832 13.637000 9.852059 44 H 3.084507 4.701628 4.655121 9.623433 5.808023 45 H 2.639396 3.937518 3.488158 7.937259 4.365997 46 H 2.767004 4.825324 4.180347 8.536209 5.059627 47 H 2.708471 4.544020 4.408519 9.406612 5.572489 48 H 3.437524 5.731068 5.398104 10.209130 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072086 9.120760 9.071878 7.944318 6.721496 27 C 8.778741 9.700739 9.456765 8.215306 7.112327 28 C 10.159827 11.086720 10.825853 9.566936 8.484611 29 C 10.891131 11.915601 11.783593 10.583969 9.423413 30 C 10.338551 11.457409 11.485786 10.383030 9.139482 31 C 8.975682 10.113927 10.196854 9.142606 7.870477 32 H 9.063321 9.639878 9.324733 8.370945 7.708532 33 H 9.088265 10.144996 10.312114 9.439341 8.297373 34 H 5.211106 6.095484 5.911602 4.755027 3.561334 35 H 6.809665 8.078182 8.404005 7.535904 6.158979 36 H 2.898631 4.227134 5.275331 5.303113 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365906 9.175199 8.797963 7.500698 6.496598 42 H 11.970771 12.986859 12.829840 11.611475 10.470512 43 H 11.046828 12.216499 12.330563 11.277955 10.004073 44 H 6.797810 7.972499 8.294445 7.509176 6.250446 45 H 5.389766 6.443075 6.649511 5.852677 4.671834 46 H 6.402790 7.386457 7.277086 6.131658 4.909962 47 H 6.747299 7.899258 8.071737 7.124794 5.825012 48 H 7.806588 8.904841 8.910195 7.800913 6.525281 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394036 1.385143 32 H 5.121800 5.021898 5.580668 6.189663 6.263282 33 H 3.351689 4.194527 4.598682 4.333478 3.507467 34 H 3.189627 3.605328 4.991290 5.874911 5.631631 35 H 2.730236 3.991000 4.939679 5.003179 4.067505 36 H 7.256185 8.303555 9.581135 9.978819 9.133361 37 H 8.383824 9.226872 10.589644 11.205657 10.530952 38 H 10.109191 10.735157 12.121764 12.918673 12.412833 39 H 8.161482 8.250128 9.554595 10.666762 10.605989 40 H 5.879638 6.152043 7.507892 8.502302 8.313862 41 H 2.149265 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887122 4.170269 5.143570 5.208170 4.246337 45 H 3.452359 4.429952 5.664130 6.125581 5.460703 46 H 3.366721 3.675653 4.785130 5.527058 5.329137 47 H 4.011664 4.692367 5.618034 5.979683 5.464728 48 H 2.672920 3.128485 3.895205 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928113 4.162243 0.000000 34 H 4.428753 5.345890 5.239271 0.000000 35 H 2.810530 7.018840 4.429103 3.501415 0.000000 36 H 7.772578 9.376258 8.073465 5.288518 5.190405 37 H 9.150717 9.540117 9.182722 5.762500 6.831148 38 H 11.055321 10.493641 10.972124 7.133178 8.951919 39 H 9.437651 8.345847 9.794338 5.009928 8.069916 40 H 7.100163 7.116448 7.731746 2.712533 5.607693 41 H 3.369003 4.895365 4.887829 3.169019 4.475235 42 H 3.388172 6.862531 5.099367 6.928814 6.007465 43 H 2.136783 6.979854 3.772923 6.552503 4.550828 44 H 2.965831 5.171449 2.555150 3.554990 2.462210 45 H 4.145794 4.708003 3.724642 2.418388 3.245518 46 H 4.338534 7.418483 6.387760 2.589258 3.061179 47 H 4.487544 8.573574 6.703662 3.865217 2.511691 48 H 3.169381 7.582690 5.753071 3.682278 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232905 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325957 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236907 8.925319 10.233021 7.430313 5.484448 42 H 11.040095 12.288147 13.994412 11.656236 9.531295 43 H 9.622554 11.153914 13.138139 11.555486 9.225396 44 H 5.559994 6.820557 8.792888 8.038868 5.806138 45 H 4.832936 5.591359 7.306334 6.366894 4.284546 46 H 5.849401 6.832946 8.404842 6.367550 4.052538 47 H 5.452260 6.920221 8.816586 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069048 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217164 4.706681 0.000000 45 H 4.472643 7.183064 6.133201 1.771074 0.000000 46 H 3.469830 6.487813 6.182126 4.678482 4.366029 47 H 4.829281 6.895535 6.073840 4.789465 4.920588 48 H 3.436022 5.175250 4.688094 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417265 0.0696943 0.0646244 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 3124.8542016228 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1731 1621. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 2 cycles NFock= 2 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 0.000000757 0.000000445 0.000001780 2 9 -0.000001064 0.000000659 0.000001539 3 9 -0.000003139 0.000000149 -0.000001069 4 8 -0.000000568 -0.000000074 -0.000000557 5 7 -0.000000045 -0.000000083 -0.000000091 6 7 0.000000795 -0.000000381 -0.000000918 7 7 -0.000000097 -0.000000383 -0.000000617 8 7 0.000000393 0.000000041 0.000000218 9 7 0.000003019 -0.000001227 -0.000002318 10 6 0.000000164 -0.000000415 -0.000001223 11 6 0.000000298 0.000000358 -0.000000252 12 6 0.000000071 -0.000000101 0.000000314 13 6 -0.000000652 0.000000108 0.000000316 14 6 -0.000000711 0.000000345 0.000001020 15 6 -0.000001406 0.000000489 0.000000840 16 6 0.000000026 0.000000370 0.000000963 17 6 0.000001271 0.000000260 0.000001326 18 6 0.000001148 -0.000000014 0.000000655 19 6 0.000002767 -0.000001051 -0.000001782 20 6 0.000001546 -0.000000281 -0.000000018 21 6 0.000002298 -0.000000336 0.000000109 22 6 0.000002636 -0.000000561 -0.000000452 23 6 0.000002251 -0.000000735 -0.000001254 24 6 0.000001567 -0.000000703 -0.000001435 25 6 0.000001136 -0.000000441 -0.000000807 26 6 -0.000001350 0.000000224 0.000000355 27 6 -0.000001708 0.000000108 -0.000000660 28 6 -0.000002621 0.000000326 -0.000000553 29 6 -0.000002706 0.000000433 0.000000257 30 6 -0.000002064 0.000000595 0.000000655 31 6 -0.000001636 0.000000641 0.000000703 32 1 0.000000333 -0.000000657 -0.000001829 33 1 -0.000000164 0.000000159 0.000000596 34 1 -0.000000195 -0.000000142 -0.000000441 35 1 -0.000000681 0.000000596 0.000001449 36 1 0.000001843 0.000000234 0.000001684 37 1 0.000002590 -0.000000196 0.000000701 38 1 0.000003283 -0.000000637 -0.000000326 39 1 0.000001249 -0.000000841 -0.000001977 40 1 0.000000559 -0.000000391 -0.000000961 41 1 -0.000001792 -0.000000043 -0.000000919 42 1 -0.000003265 0.000000554 0.000000149 43 1 -0.000002274 0.000000776 0.000001350 44 1 0.000000233 0.000000310 0.000000937 45 1 0.000000748 -0.000000034 0.000000250 46 1 -0.000001425 0.000000301 0.000000234 47 1 -0.000001438 0.000000649 0.000001275 48 1 -0.000001979 0.000000594 0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000047 Search for a local minimum. Step number 39 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 39 DE= 1.14D-11 DEPred=-1.27D-12 R=-8.96D+00 Trust test=-8.96D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 -1 ITU= 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00261 0.00316 0.00372 0.00619 Eigenvalues --- 0.00845 0.01054 0.01224 0.01499 0.01648 Eigenvalues --- 0.01750 0.01819 0.01891 0.02026 0.02049 Eigenvalues --- 0.02120 0.02122 0.02130 0.02151 0.02173 Eigenvalues --- 0.02179 0.02200 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02250 0.02253 0.02270 0.02350 Eigenvalues --- 0.02481 0.02620 0.03506 0.04021 0.04473 Eigenvalues --- 0.04931 0.05112 0.05333 0.05434 0.05570 Eigenvalues --- 0.05627 0.05861 0.06520 0.06923 0.07076 Eigenvalues --- 0.07393 0.08302 0.08810 0.09579 0.12591 Eigenvalues --- 0.14279 0.15543 0.15642 0.15952 0.15979 Eigenvalues --- 0.15994 0.15997 0.16002 0.16005 0.16010 Eigenvalues --- 0.16016 0.16040 0.16126 0.16459 0.16798 Eigenvalues --- 0.18570 0.19278 0.20070 0.21061 0.22042 Eigenvalues --- 0.22495 0.22876 0.23209 0.23554 0.23715 Eigenvalues --- 0.23992 0.24446 0.24589 0.24699 0.24958 Eigenvalues --- 0.24982 0.25059 0.25508 0.25700 0.26093 Eigenvalues --- 0.29108 0.29325 0.29928 0.30423 0.30737 Eigenvalues --- 0.32654 0.33773 0.34046 0.34465 0.34508 Eigenvalues --- 0.34575 0.34629 0.34747 0.35215 0.35386 Eigenvalues --- 0.35404 0.35441 0.35488 0.35530 0.35540 Eigenvalues --- 0.35813 0.35955 0.36030 0.36663 0.37690 Eigenvalues --- 0.38081 0.38981 0.41448 0.41985 0.42309 Eigenvalues --- 0.42949 0.43601 0.45001 0.45206 0.45699 Eigenvalues --- 0.46575 0.46675 0.46862 0.46949 0.47235 Eigenvalues --- 0.47958 0.48362 0.48997 0.49454 0.50714 Eigenvalues --- 0.52511 0.53177 0.53715 0.55317 0.57464 Eigenvalues --- 0.62621 0.63525 1.22068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.42682339D-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= 1.95788235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000243 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 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23569 0.00000 0.00000 0.00000 0.00000 3.23569 R3 2.57081 0.00000 0.00000 0.00000 0.00000 2.57081 R4 2.54782 -0.00000 0.00000 -0.00000 -0.00000 2.54782 R5 2.66556 0.00000 0.00000 0.00000 0.00000 2.66556 R6 1.84129 0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 -0.00000 0.00000 -0.00000 -0.00000 2.50088 R13 2.47053 -0.00000 0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 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 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 -0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 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 2.76577 0.00000 0.00000 0.00000 0.00000 2.76577 R32 2.69025 0.00000 0.00000 0.00000 0.00000 2.69025 R33 2.65384 -0.00000 0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 -0.00000 0.00000 0.00000 0.00000 2.65261 R35 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 0.00000 0.00000 0.00000 0.00000 2.65435 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65186 0.00000 0.00000 0.00000 0.00000 2.65186 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 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 2.63758 0.00000 0.00000 0.00000 0.00000 2.63758 R44 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 -0.00000 0.00000 -0.00000 -0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85407 0.00000 0.00000 0.00000 0.00000 1.85407 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12340 0.00000 0.00000 0.00000 0.00000 2.12340 A5 2.23824 0.00000 0.00000 0.00000 0.00000 2.23824 A6 1.77513 -0.00000 0.00000 -0.00000 -0.00000 1.77513 A7 1.77907 0.00000 0.00000 0.00000 0.00000 1.77907 A8 1.95384 0.00000 0.00000 0.00000 0.00000 1.95384 A9 2.02278 0.00000 0.00000 0.00000 0.00000 2.02278 A10 2.11363 -0.00000 0.00000 -0.00000 -0.00000 2.11363 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13578 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A14 2.21486 0.00000 0.00000 0.00000 0.00000 2.21486 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.87561 -0.00000 0.00000 -0.00000 -0.00000 1.87561 A17 1.88744 -0.00000 0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A19 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A20 1.89106 0.00000 0.00000 0.00000 0.00000 1.89106 A21 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A22 1.92643 -0.00000 0.00000 0.00000 0.00000 1.92643 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A25 1.92799 -0.00000 0.00000 -0.00000 -0.00000 1.92798 A26 1.92650 0.00000 0.00000 0.00000 0.00000 1.92650 A27 1.94073 -0.00000 0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 -0.00000 0.00000 -0.00000 -0.00000 1.92496 A29 1.87952 0.00000 0.00000 0.00000 0.00000 1.87952 A30 1.92357 0.00000 0.00000 0.00000 0.00000 1.92357 A31 1.90458 -0.00000 0.00000 0.00000 0.00000 1.90458 A32 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A33 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A34 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.93152 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A36 1.89360 -0.00000 0.00000 0.00000 0.00000 1.89360 A37 1.89111 0.00000 0.00000 0.00000 0.00000 1.89111 A38 1.88867 0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.14164 0.00000 0.00000 0.00000 0.00000 2.14164 A41 2.15409 -0.00000 0.00000 -0.00000 -0.00000 2.15409 A42 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A44 2.24935 -0.00000 0.00000 -0.00000 -0.00000 2.24935 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 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 2.09713 -0.00000 0.00000 0.00000 0.00000 2.09713 A53 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A55 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09634 0.00000 0.00000 -0.00000 -0.00000 2.09634 A58 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A59 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A60 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A61 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 -0.00000 0.00000 -0.00000 -0.00000 2.08073 A65 2.09172 0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10608 -0.00000 0.00000 -0.00000 -0.00000 2.10608 A67 2.13515 0.00000 0.00000 0.00000 0.00000 2.13515 A68 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A71 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A72 2.06898 -0.00000 0.00000 -0.00000 -0.00000 2.06898 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13933 0.00000 0.00000 0.00000 0.00000 2.13933 A75 2.06176 0.00000 0.00000 0.00000 0.00000 2.06176 A76 2.10130 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A77 2.12011 -0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.07992 0.00000 0.00000 0.00000 0.00000 2.07992 A79 2.12003 0.00000 0.00000 0.00000 0.00000 2.12003 A80 2.08323 -0.00000 0.00000 -0.00000 -0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D2 3.13704 0.00000 0.00000 0.00000 0.00000 3.13704 D3 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D4 -3.12168 -0.00000 0.00000 -0.00000 -0.00000 -3.12168 D5 1.23532 0.00000 0.00000 0.00000 0.00000 1.23532 D6 -0.86136 -0.00000 0.00000 0.00000 0.00000 -0.86136 D7 -2.95663 -0.00000 0.00000 0.00000 0.00000 -2.95663 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04142 -0.00000 0.00000 -0.00000 -0.00000 3.04142 D10 -0.01252 -0.00000 0.00000 -0.00000 -0.00000 -0.01252 D11 -3.13612 -0.00000 0.00000 -0.00000 -0.00000 -3.13612 D12 -3.03443 0.00000 0.00000 0.00000 0.00000 -3.03443 D13 0.12515 0.00000 0.00000 0.00000 0.00000 0.12515 D14 -1.34124 0.00000 0.00000 0.00000 0.00000 -1.34124 D15 2.80516 0.00000 0.00000 0.00000 0.00000 2.80516 D16 0.76717 0.00000 0.00000 0.00000 0.00000 0.76717 D17 1.66794 -0.00000 0.00000 -0.00000 -0.00000 1.66794 D18 -0.46884 -0.00000 0.00000 -0.00000 -0.00000 -0.46884 D19 -2.50683 -0.00000 0.00000 -0.00000 -0.00000 -2.50683 D20 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D21 3.12648 0.00000 0.00000 -0.00000 -0.00000 3.12648 D22 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D23 -3.13336 -0.00000 0.00000 -0.00000 -0.00000 -3.13336 D24 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00857 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D27 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D28 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D29 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 D30 1.22756 -0.00000 0.00000 -0.00000 -0.00000 1.22756 D31 -2.94401 0.00000 0.00000 -0.00000 -0.00000 -2.94401 D32 -0.82487 0.00000 0.00000 -0.00000 -0.00000 -0.82487 D33 -2.95175 -0.00000 0.00000 -0.00000 -0.00000 -2.95175 D34 -0.84014 -0.00000 0.00000 -0.00000 -0.00000 -0.84014 D35 1.27900 0.00000 0.00000 -0.00000 -0.00000 1.27900 D36 -0.87102 -0.00000 0.00000 -0.00000 -0.00000 -0.87102 D37 1.24060 0.00000 0.00000 -0.00000 -0.00000 1.24060 D38 -2.92345 0.00000 0.00000 -0.00000 -0.00000 -2.92345 D39 -0.99619 0.00000 0.00000 -0.00000 -0.00000 -0.99619 D40 1.14324 -0.00000 0.00000 -0.00000 -0.00000 1.14324 D41 -3.08195 0.00000 0.00000 -0.00000 -0.00000 -3.08195 D42 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10145 D43 -0.96202 -0.00000 0.00000 -0.00000 -0.00000 -0.96202 D44 1.09598 -0.00000 0.00000 -0.00000 -0.00000 1.09598 D45 1.06170 -0.00000 0.00000 -0.00000 -0.00000 1.06170 D46 -3.08206 -0.00000 0.00000 -0.00000 -0.00000 -3.08206 D47 -1.02407 -0.00000 0.00000 -0.00000 -0.00000 -1.02407 D48 0.02274 -0.00000 0.00000 -0.00000 -0.00000 0.02274 D49 -3.09498 0.00000 0.00000 -0.00000 -0.00000 -3.09498 D50 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 D51 -1.01142 0.00000 0.00000 -0.00000 -0.00000 -1.01142 D52 -2.07247 0.00000 0.00000 -0.00000 -0.00000 -2.07247 D53 1.09299 0.00000 0.00000 -0.00000 -0.00000 1.09299 D54 1.02193 -0.00000 0.00000 0.00000 0.00000 1.02193 D55 3.11827 -0.00000 0.00000 0.00000 0.00000 3.11827 D56 -1.07094 -0.00000 0.00000 0.00000 0.00000 -1.07094 D57 -1.11830 0.00000 0.00000 0.00000 0.00000 -1.11830 D58 0.97804 0.00000 0.00000 0.00000 0.00000 0.97804 D59 3.07201 0.00000 0.00000 0.00000 0.00000 3.07202 D60 3.09270 -0.00000 0.00000 -0.00000 -0.00000 3.09270 D61 -1.09415 -0.00000 0.00000 0.00000 0.00000 -1.09415 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.28027 0.00000 0.00000 0.00000 0.00000 2.28027 D64 -0.86666 0.00000 0.00000 0.00000 0.00000 -0.86666 D65 -1.85345 -0.00000 0.00000 0.00000 0.00000 -1.85345 D66 1.28280 -0.00000 0.00000 -0.00000 -0.00000 1.28280 D67 0.22818 0.00000 0.00000 0.00000 0.00000 0.22818 D68 -2.91875 -0.00000 0.00000 0.00000 0.00000 -2.91875 D69 -0.00863 0.00000 0.00000 0.00000 0.00000 -0.00863 D70 3.14059 0.00000 0.00000 0.00000 0.00000 3.14059 D71 3.11605 -0.00000 0.00000 -0.00000 -0.00000 3.11605 D72 -0.01791 0.00000 0.00000 0.00000 0.00000 -0.01791 D73 3.00549 0.00000 0.00000 0.00000 0.00000 3.00549 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 2.99740 -0.00000 0.00000 0.00000 0.00000 2.99740 D77 3.13745 -0.00000 0.00000 -0.00000 -0.00000 3.13745 D78 -0.01546 0.00000 0.00000 -0.00000 -0.00000 -0.01546 D79 -0.00407 -0.00000 0.00000 0.00000 0.00000 -0.00407 D80 3.12620 0.00000 0.00000 0.00000 0.00000 3.12620 D81 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D82 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D83 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D84 3.13819 0.00000 0.00000 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0.01458 D103 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D104 3.13354 -0.00000 0.00000 0.00000 0.00000 3.13354 D105 0.00864 -0.00000 0.00000 -0.00000 -0.00000 0.00864 D106 3.12432 -0.00000 0.00000 -0.00000 -0.00000 3.12432 D107 -3.10992 0.00000 0.00000 0.00000 0.00000 -3.10992 D108 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00265 0.00000 0.00000 -0.00000 -0.00000 0.00265 D112 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D113 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D114 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D115 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13254 -0.00000 0.00000 0.00000 0.00000 3.13254 D119 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 -0.00000 0.00000 -0.00000 -0.00000 3.11516 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 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.862734D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891634 8.116651 6.733577 2 9 0 -1.791229 10.947923 2.995255 3 9 0 2.398879 9.332491 -0.053700 4 8 0 1.185181 8.322354 4.473243 5 7 0 1.085632 11.291650 4.952718 6 7 0 2.378259 11.060948 5.302456 7 7 0 2.197691 12.987430 4.102687 8 7 0 -0.465061 7.305663 6.528152 9 7 0 3.545754 3.963835 12.095426 10 6 0 2.992553 12.109311 4.769599 11 6 0 1.004027 12.431702 4.235896 12 6 0 0.042837 10.326117 5.220622 13 6 0 0.057346 9.133335 4.228388 14 6 0 -1.257423 8.306310 4.408768 15 6 0 -1.270801 7.083271 3.492911 16 6 0 -1.414271 7.883987 5.839889 17 6 0 -2.158839 7.387603 8.098609 18 6 0 -0.863749 7.020028 7.816988 19 6 0 2.793508 4.485130 11.367606 20 6 0 0.071203 6.371776 8.737697 21 6 0 -0.239645 6.212090 10.097872 22 6 0 0.645943 5.594180 10.962613 23 6 0 1.877440 5.119718 10.481711 24 6 0 2.201057 5.276238 9.125234 25 6 0 1.305548 5.895060 8.269177 26 6 0 0.176060 9.633219 2.798446 27 6 0 1.249051 9.244224 1.995021 28 6 0 1.351785 9.726148 0.698895 29 6 0 0.421672 10.595597 0.149795 30 6 0 -0.649294 10.995976 0.941876 31 6 0 -0.749586 10.512730 2.236107 32 1 0 4.059983 12.245754 4.877541 33 1 0 0.064717 12.811495 3.856732 34 1 0 1.018016 7.872167 5.321050 35 1 0 -2.098067 8.957473 4.149706 36 1 0 -2.716513 7.258243 9.014935 37 1 0 -1.181062 6.584271 10.489392 38 1 0 0.396201 5.478494 12.011780 39 1 0 3.151515 4.909855 8.752121 40 1 0 1.553876 6.010612 7.219809 41 1 0 1.997849 8.568913 2.388961 42 1 0 0.536947 10.950887 -0.867529 43 1 0 -1.403165 11.680452 0.570245 44 1 0 -0.911719 10.854372 5.177730 45 1 0 0.181633 9.948524 6.236372 46 1 0 -0.410193 6.443306 3.701532 47 1 0 -2.181408 6.498964 3.642385 48 1 0 -1.227864 7.386528 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816849 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666031 4.235219 4.794440 0.000000 5 N 5.391727 3.496590 5.534179 3.009406 0.000000 6 N 6.203931 4.766611 5.628179 3.100149 1.358832 7 N 7.519793 4.614919 5.538467 4.788050 2.198840 8 N 2.566740 5.244630 7.458617 2.824821 4.557931 9 N 9.350683 12.652035 13.331882 9.092122 10.524608 10 C 7.377140 5.232752 5.597088 4.206597 2.082894 11 C 6.327262 3.399154 5.472783 4.120181 1.349152 12 C 3.972643 2.950034 5.861459 2.424581 1.446184 13 C 4.000762 2.868899 4.884539 1.410551 2.498070 14 C 2.848043 3.043203 5.859626 2.443508 3.833803 15 C 3.767876 3.931163 5.577095 2.920313 5.039273 16 C 1.742243 4.197826 7.167473 2.969350 4.318421 17 C 1.712253 6.233397 9.540206 5.019912 5.972003 18 C 2.547288 6.287900 8.828361 4.132167 5.500081 19 C 8.184315 11.527522 12.413657 8.052531 9.507699 20 C 3.979885 7.575316 9.564130 4.819883 6.289698 21 C 4.688164 8.676560 10.943178 6.174124 7.350572 22 C 6.063172 9.903593 11.764647 7.060144 8.292969 23 C 6.765661 10.172223 11.358444 6.843814 8.324030 24 C 6.302656 9.256512 10.037189 5.652597 7.405353 25 C 4.990979 7.933203 9.070920 4.507257 6.338017 26 C 5.214976 2.374323 3.628512 2.354068 2.866810 27 C 6.393012 3.625791 2.350990 2.644902 3.600920 28 C 7.550793 4.079773 1.348247 4.030397 4.540556 29 C 7.776204 3.621838 2.355036 4.943964 4.898306 30 C 6.845612 2.350041 3.612439 4.794174 4.379982 31 C 5.527820 1.360412 4.068048 3.680468 3.369676 32 H 8.295742 6.282042 5.963515 4.880677 3.124537 33 H 6.249624 2.767595 5.730904 4.667752 2.133865 34 H 4.164176 4.770896 5.738229 0.974366 3.439928 35 H 2.830745 2.321378 6.166992 3.359728 4.028542 36 H 2.443794 7.120845 10.616491 6.081326 6.872139 37 H 4.402316 8.693437 11.468456 6.694333 7.612627 38 H 6.754936 10.770201 12.823409 8.095651 9.170521 39 H 7.132860 9.696931 9.882745 5.815532 7.709127 40 H 4.943114 7.308462 8.040699 3.608838 5.766136 41 H 6.556468 4.514908 2.590458 2.250655 3.849452 42 H 8.807092 4.510158 2.597752 5.987758 5.855976 43 H 7.273437 2.562786 4.511958 5.762790 5.054834 44 H 3.719656 2.354885 6.375268 3.362203 2.057002 45 H 3.612193 3.923751 6.697812 2.600031 2.066149 46 H 4.260391 4.764207 5.508180 2.582940 5.225840 47 H 3.560450 4.512677 6.532147 3.917780 5.946458 48 H 4.658817 3.647625 4.814235 3.289035 5.186290 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727229 0.000000 9 N 9.893255 12.129568 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969164 0.000000 11 C 2.214731 1.323409 5.804217 11.829513 2.083989 12 C 2.449667 3.602188 3.330276 10.000600 3.476208 13 C 3.202492 4.410321 2.983657 10.039074 4.214829 14 C 4.648106 5.826181 2.474049 10.050488 5.714483 15 C 5.693154 6.874689 3.148232 10.340859 6.713210 16 C 4.976464 6.489166 1.307350 8.893885 6.198305 17 C 6.472804 8.142777 2.311262 7.761387 7.740393 18 C 5.758691 7.666703 1.378999 6.862148 7.075200 19 C 8.955437 11.199248 6.480277 1.169335 10.084714 20 C 6.253936 8.352973 2.458010 5.398614 7.563029 21 C 7.304852 9.369530 3.740269 4.834679 8.579908 22 C 8.057533 10.204247 4.881388 3.514285 9.290153 23 C 7.897702 10.133874 5.088840 2.592955 9.095389 24 C 6.935986 9.202635 4.239291 3.514634 8.141801 25 C 6.052978 8.273891 2.855876 4.836149 7.328708 26 C 3.627417 4.127804 4.442889 11.398710 4.236639 27 C 3.938873 4.399292 5.219720 11.626502 4.352793 28 C 4.901849 4.789293 6.568099 12.957573 4.994219 29 C 5.531248 4.949795 7.231417 14.015643 5.499395 30 C 5.308951 4.697014 6.697674 13.836586 5.399447 31 C 4.414346 4.277231 5.365434 12.591431 4.792834 32 H 2.100599 2.149096 6.899641 10.997841 1.081515 33 H 3.241452 2.154303 6.142584 12.580731 3.146206 34 H 3.466833 5.389059 1.994377 8.219288 4.707047 35 H 5.078478 5.890357 3.324483 10.950964 6.019366 36 H 7.362049 9.005730 3.354903 7.717418 8.610992 37 H 7.720991 9.654347 4.089558 5.638158 8.981156 38 H 8.950272 11.053652 5.843842 3.495837 10.156671 39 H 7.094649 9.368790 4.874992 3.496866 8.229089 40 H 5.464590 7.668568 2.496328 5.650533 6.728109 41 H 3.852713 4.743426 4.979421 10.854410 4.380786 42 H 6.439819 5.622156 8.305889 15.030304 6.256929 43 H 6.089071 5.210807 7.450871 14.726432 6.094328 44 H 3.298816 3.920980 3.823151 10.733271 4.121260 45 H 2.633411 4.225169 2.736432 9.025649 3.836887 46 H 5.626814 7.056029 2.955749 9.604934 6.695003 47 H 6.660187 7.841465 3.453153 10.520512 7.714692 48 H 5.888819 6.771772 4.155895 11.298620 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707749 2.535627 1.563689 0.000000 15 C 5.859401 3.902138 2.551012 1.528005 0.000000 16 C 5.394689 2.910439 2.514650 1.500355 2.483956 17 C 7.096986 4.665304 4.789329 3.907877 4.700393 18 C 6.752705 4.300377 4.265270 3.664077 4.343655 19 C 10.826428 8.914524 8.947671 8.912737 9.234705 20 C 7.606516 5.292205 5.287747 4.924154 5.460310 21 C 8.636728 6.386908 6.562981 6.147157 6.741495 22 C 9.598367 7.464946 7.630324 7.343795 7.854155 23 C 9.655991 7.625707 7.650222 7.540714 7.912666 24 C 8.748667 6.738338 6.591798 6.586917 6.858734 25 C 7.686740 5.524708 5.326576 5.223572 5.555371 26 C 3.253198 2.522854 1.519444 2.531541 3.012959 27 C 3.904046 3.609702 2.533848 3.603924 3.641846 28 C 4.466692 4.745453 3.805827 4.752585 4.655027 29 C 4.517371 5.092094 4.348087 5.118500 5.135885 30 C 3.955420 4.385821 3.843167 4.429838 4.712039 31 C 3.279751 3.093556 2.554027 3.137936 3.689499 32 H 3.128123 4.465442 5.111718 6.634288 7.548887 33 H 1.081809 2.835097 3.696897 4.727524 5.893091 34 H 4.686909 2.642524 1.925445 2.489650 3.033666 35 H 4.658399 2.757448 2.164007 1.094444 2.151368 36 H 7.965319 5.605594 5.841344 4.944104 5.710819 37 H 8.835908 6.577179 6.872521 6.320224 7.014827 38 H 10.448968 8.351296 8.605456 8.278696 8.827533 39 H 9.032506 7.174347 6.919235 7.059699 7.206934 40 H 7.101864 4.990348 4.575980 4.590815 4.797829 41 H 4.395451 3.863695 2.732693 3.839971 3.756316 42 H 5.334410 6.140038 5.431564 6.168701 6.102445 43 H 4.449264 5.054815 4.690726 5.112762 5.449181 44 H 2.654262 1.091820 2.191417 2.683921 4.145933 45 H 3.293085 1.092515 2.170710 2.847434 4.224431 46 H 6.176281 4.193936 2.780724 2.165357 1.092577 47 H 6.759929 4.699490 3.506469 2.169699 1.092228 48 H 5.800622 4.238794 2.808619 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429526 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605788 5.692814 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722860 3.010347 2.498940 3.714113 1.404351 22 C 5.977457 4.391547 3.769240 2.450724 2.425949 23 C 6.326377 5.207113 4.269197 1.423620 2.805659 24 C 5.537549 4.951820 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403702 26 C 3.852187 6.211785 5.752889 10.333652 6.776630 27 C 4.870990 7.232879 6.580750 10.624485 7.423070 28 C 6.121638 8.517573 7.930884 11.973648 8.804206 29 C 6.565111 8.951754 8.557035 12.992409 9.576824 30 C 5.853221 8.155852 7.944893 12.764789 9.092699 31 C 4.509916 6.791269 6.584696 11.500858 7.751894 32 H 7.065309 8.523536 7.758331 10.195695 8.081757 33 H 5.513679 7.235767 7.077200 11.540705 8.080461 34 H 2.487037 4.247593 3.239890 7.154386 3.849819 35 H 2.115814 4.249944 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219135 6.601935 2.938375 37 H 4.833376 2.705038 2.726227 4.579832 2.163736 38 H 6.867055 5.048349 4.643283 2.673726 3.409281 39 H 6.178426 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687090 4.589990 2.152381 41 H 4.901081 7.160561 6.328607 9.895778 6.988979 42 H 7.629062 10.017779 9.635063 14.021292 10.651082 43 H 6.494800 8.699188 8.632833 13.636999 9.852060 44 H 3.084510 4.701631 4.655124 9.623436 5.808027 45 H 2.639397 3.937519 3.488160 7.937262 4.365999 46 H 2.767003 4.825324 4.180347 8.536208 5.059626 47 H 2.708471 4.544021 4.408520 9.406613 5.572490 48 H 3.437524 5.731068 5.398104 10.209129 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789302 2.413197 1.384814 0.000000 26 C 8.072085 9.120759 9.071876 7.944315 6.721494 27 C 8.778738 9.700735 9.456761 8.215301 7.112322 28 C 10.159824 11.086716 10.825849 9.566931 8.484607 29 C 10.891130 11.915599 11.783590 10.583964 9.423410 30 C 10.338551 11.457408 11.485784 10.383028 9.139480 31 C 8.975683 10.113927 10.196853 9.142604 7.870475 32 H 9.063320 9.639876 9.324731 8.370942 7.708530 33 H 9.088268 10.144999 10.312116 9.439342 8.297374 34 H 5.211103 6.095482 5.911599 4.755024 3.561332 35 H 6.809665 8.078182 8.404005 7.535904 6.158978 36 H 2.898631 4.227134 5.275331 5.303113 4.311775 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365901 9.175194 8.797957 7.500692 6.496592 42 H 11.970770 12.986857 12.829836 11.611470 10.470508 43 H 11.046830 12.216500 12.330562 11.277953 10.004072 44 H 6.797814 7.972503 8.294449 7.509178 6.250448 45 H 5.389768 6.443078 6.649513 5.852680 4.671836 46 H 6.402789 7.386456 7.277085 6.131657 4.909961 47 H 6.747300 7.899258 8.071737 7.124794 5.825012 48 H 7.806587 8.904840 8.910194 7.800912 6.525280 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446461 2.789527 2.382398 1.390922 0.000000 31 C 1.395201 2.379449 2.719833 2.394036 1.385143 32 H 5.121800 5.021896 5.580666 6.189662 6.263281 33 H 3.351687 4.194524 4.598679 4.333475 3.507464 34 H 3.189627 3.605327 4.991289 5.874910 5.631631 35 H 2.730237 3.991001 4.939680 5.003181 4.067507 36 H 7.256185 8.303554 9.581134 9.978820 9.133363 37 H 8.383824 9.226870 10.589643 11.205657 10.530953 38 H 10.109190 10.735154 12.121761 12.918671 12.412834 39 H 8.161479 8.250122 9.554588 10.666757 10.605986 40 H 5.879635 6.152038 7.507887 8.502298 8.313859 41 H 2.149265 1.082558 2.147770 3.406706 3.871958 42 H 3.912271 3.407930 2.148867 1.083729 2.164058 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887121 4.170268 5.143569 5.208169 4.246337 45 H 3.452359 4.429952 5.664129 6.125581 5.460703 46 H 3.366720 3.675651 4.785128 5.527056 5.329135 47 H 4.011663 4.692367 5.618033 5.979683 5.464727 48 H 2.672919 3.128485 3.895205 4.275619 3.951989 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928111 4.162243 0.000000 34 H 4.428753 5.345890 5.239272 0.000000 35 H 2.810531 7.018840 4.429103 3.501415 0.000000 36 H 7.772580 9.376257 8.073469 5.288516 5.190406 37 H 9.150719 9.540117 9.182726 5.762498 6.831149 38 H 11.055321 10.493640 10.972128 7.133176 8.951920 39 H 9.437649 8.345843 9.794338 5.009926 8.069916 40 H 7.100161 7.116445 7.731745 2.712530 5.607692 41 H 3.369004 4.895364 4.887826 3.169018 4.475235 42 H 3.388172 6.862528 5.099363 6.928814 6.007466 43 H 2.136783 6.979853 3.772921 6.552503 4.550829 44 H 2.965830 5.171449 2.555150 3.554992 2.462210 45 H 4.145795 4.708003 3.724642 2.418390 3.245518 46 H 4.338533 7.418482 6.387759 2.589259 3.061179 47 H 4.487543 8.573574 6.703661 3.865218 2.511691 48 H 3.169379 7.582689 5.753068 3.682279 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232906 0.000000 38 H 4.673069 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236905 8.925315 10.233016 7.430306 5.484442 42 H 11.040096 12.288147 13.994410 11.656230 9.531291 43 H 9.622558 11.153917 13.138140 11.555483 9.225393 44 H 5.559997 6.820562 8.792893 8.038870 5.806140 45 H 4.832936 5.591361 7.306336 6.366897 4.284548 46 H 5.849401 6.832946 8.404841 6.367549 4.052537 47 H 5.452260 6.920222 8.816587 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069047 5.695858 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217162 4.706681 0.000000 45 H 4.472643 7.183063 6.133201 1.771074 0.000000 46 H 3.469829 6.487811 6.182124 4.678482 4.366031 47 H 4.829280 6.895535 6.073840 4.789465 4.920589 48 H 3.436023 5.175249 4.688092 4.427303 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417264 0.0696943 0.0646244 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 3124.8542516563 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= 0.000001 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2933 2731. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 3 cycles NFock= 3 Conv=0.42D-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 0.000000631 0.000000518 0.000001880 2 9 -0.000000922 0.000000600 0.000001432 3 9 -0.000003012 0.000000112 -0.000001200 4 8 -0.000000666 -0.000000012 -0.000000465 5 7 0.000000371 -0.000000067 -0.000000145 6 7 0.000000088 -0.000000293 -0.000001029 7 7 0.000000044 -0.000000018 -0.000000808 8 7 0.000000413 0.000000049 0.000000454 9 7 0.000003042 -0.000001237 -0.000002301 10 6 0.000000348 -0.000000618 -0.000001110 11 6 -0.000000105 -0.000000283 0.000000128 12 6 0.000000293 0.000000160 0.000000295 13 6 -0.000000570 0.000000246 0.000000083 14 6 -0.000000608 0.000000427 0.000000861 15 6 -0.000001430 0.000000483 0.000000771 16 6 0.000000093 0.000000244 0.000001004 17 6 0.000001380 0.000000181 0.000001363 18 6 0.000001093 0.000000000 0.000000495 19 6 0.000002682 -0.000000999 -0.000001852 20 6 0.000001511 -0.000000253 -0.000000069 21 6 0.000002288 -0.000000323 0.000000076 22 6 0.000002701 -0.000000592 -0.000000462 23 6 0.000002299 -0.000000767 -0.000001209 24 6 0.000001528 -0.000000693 -0.000001391 25 6 0.000001122 -0.000000431 -0.000000809 26 6 -0.000001381 0.000000317 0.000000065 27 6 -0.000002063 0.000000204 -0.000000309 28 6 -0.000002532 0.000000210 -0.000000401 29 6 -0.000002722 0.000000519 0.000000052 30 6 -0.000002283 0.000000630 0.000000936 31 6 -0.000001378 0.000000362 0.000000938 32 1 0.000000413 -0.000000608 -0.000001842 33 1 -0.000000115 0.000000228 0.000000562 34 1 -0.000000214 -0.000000122 -0.000000468 35 1 -0.000000679 0.000000573 0.000001474 36 1 0.000001850 0.000000246 0.000001656 37 1 0.000002576 -0.000000188 0.000000705 38 1 0.000003273 -0.000000631 -0.000000323 39 1 0.000001252 -0.000000841 -0.000001987 40 1 0.000000559 -0.000000401 -0.000000936 41 1 -0.000001809 0.000000006 -0.000001003 42 1 -0.000003245 0.000000574 0.000000067 43 1 -0.000002288 0.000000805 0.000001298 44 1 0.000000320 0.000000221 0.000000963 45 1 0.000000718 -0.000000038 0.000000200 46 1 -0.000001425 0.000000310 0.000000240 47 1 -0.000001458 0.000000627 0.000001285 48 1 -0.000001982 0.000000565 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000041 Search for a local minimum. Step number 40 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 40 Trust test= 0.00D+00 RLast= 6.40D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 0 ITU= -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00195 0.00261 0.00315 0.00371 0.00617 Eigenvalues --- 0.00847 0.01055 0.01224 0.01497 0.01647 Eigenvalues --- 0.01753 0.01819 0.01891 0.02026 0.02050 Eigenvalues --- 0.02120 0.02122 0.02130 0.02151 0.02173 Eigenvalues --- 0.02180 0.02201 0.02208 0.02216 0.02230 Eigenvalues --- 0.02234 0.02250 0.02253 0.02270 0.02349 Eigenvalues --- 0.02483 0.02619 0.03496 0.04015 0.04474 Eigenvalues --- 0.04926 0.05116 0.05334 0.05439 0.05570 Eigenvalues --- 0.05627 0.05861 0.06523 0.06922 0.07063 Eigenvalues --- 0.07403 0.08314 0.08814 0.09575 0.12599 Eigenvalues --- 0.14265 0.15534 0.15637 0.15951 0.15980 Eigenvalues --- 0.15995 0.15997 0.16002 0.16005 0.16010 Eigenvalues --- 0.16017 0.16040 0.16127 0.16470 0.16790 Eigenvalues --- 0.18561 0.19278 0.20074 0.21055 0.22042 Eigenvalues --- 0.22493 0.22875 0.23194 0.23546 0.23716 Eigenvalues --- 0.23992 0.24449 0.24615 0.24710 0.24959 Eigenvalues --- 0.24985 0.25059 0.25511 0.25722 0.26092 Eigenvalues --- 0.29107 0.29320 0.29946 0.30429 0.30729 Eigenvalues --- 0.32618 0.33772 0.34062 0.34465 0.34507 Eigenvalues --- 0.34575 0.34630 0.34750 0.35215 0.35385 Eigenvalues --- 0.35404 0.35441 0.35486 0.35530 0.35542 Eigenvalues --- 0.35819 0.35954 0.36029 0.36685 0.37668 Eigenvalues --- 0.38073 0.38981 0.41449 0.41982 0.42309 Eigenvalues --- 0.42941 0.43684 0.45024 0.45206 0.45734 Eigenvalues --- 0.46533 0.46676 0.46877 0.46961 0.47239 Eigenvalues --- 0.47957 0.48368 0.49019 0.49441 0.50691 Eigenvalues --- 0.52512 0.53191 0.53691 0.55322 0.57474 Eigenvalues --- 0.62634 0.63542 1.22069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.07870122D-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= 1.95216036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000202 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 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 -0.00000 0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 -0.00000 0.00000 -0.00000 -0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.50726 -0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50088 0.00000 0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20972 0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 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 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 -0.00000 0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 -0.00000 0.00000 -0.00000 -0.00000 2.65261 R35 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R38 2.04973 -0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 0.00000 0.00000 -0.00000 -0.00000 2.61692 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 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63655 -0.00000 0.00000 -0.00000 -0.00000 2.63655 R45 2.62035 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85407 -0.00000 0.00000 -0.00000 -0.00000 1.85407 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12340 -0.00000 0.00000 -0.00000 -0.00000 2.12340 A5 2.23824 -0.00000 0.00000 -0.00000 -0.00000 2.23824 A6 1.77513 0.00000 0.00000 0.00000 0.00000 1.77513 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95384 -0.00000 0.00000 -0.00000 -0.00000 1.95384 A9 2.02278 -0.00000 0.00000 -0.00000 -0.00000 2.02278 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 0.00000 0.00000 0.00000 0.00000 1.93239 A13 2.13578 0.00000 0.00000 0.00000 0.00000 2.13578 A14 2.21486 -0.00000 0.00000 -0.00000 -0.00000 2.21486 A15 1.96930 0.00000 0.00000 0.00000 0.00000 1.96930 A16 1.87561 -0.00000 0.00000 0.00000 0.00000 1.87561 A17 1.88744 -0.00000 0.00000 -0.00000 -0.00000 1.88744 A18 1.93370 -0.00000 0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A21 1.91606 -0.00000 0.00000 -0.00000 -0.00000 1.91606 A22 1.92643 0.00000 0.00000 -0.00000 -0.00000 1.92643 A23 1.86507 0.00000 0.00000 0.00000 0.00000 1.86507 A24 1.90176 0.00000 0.00000 -0.00000 -0.00000 1.90176 A25 1.92798 0.00000 0.00000 0.00000 0.00000 1.92799 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A28 1.92496 0.00000 0.00000 0.00000 0.00000 1.92496 A29 1.87952 -0.00000 0.00000 -0.00000 -0.00000 1.87952 A30 1.92357 -0.00000 0.00000 -0.00000 -0.00000 1.92357 A31 1.90458 0.00000 0.00000 -0.00000 -0.00000 1.90458 A32 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A33 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A34 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A38 1.88867 -0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.14164 -0.00000 0.00000 -0.00000 -0.00000 2.14164 A41 2.15409 0.00000 0.00000 0.00000 0.00000 2.15409 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A44 2.24935 -0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.99133 0.00000 0.00000 0.00000 0.00000 1.99133 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20319 -0.00000 0.00000 -0.00000 -0.00000 2.20319 A48 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A49 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 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 2.09713 -0.00000 0.00000 -0.00000 -0.00000 2.09713 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 -0.00000 0.00000 -0.00000 -0.00000 2.09221 A55 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A56 2.09094 -0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09634 0.00000 0.00000 0.00000 0.00000 2.09634 A58 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A59 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 0.00000 0.00000 0.00000 0.00000 2.09239 A61 2.09076 -0.00000 0.00000 -0.00000 -0.00000 2.09076 A62 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A63 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 0.00000 0.00000 0.00000 0.00000 2.06898 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13933 -0.00000 0.00000 -0.00000 -0.00000 2.13933 A75 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06176 A76 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A77 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0.00000 0.00000 0.00000 -0.00461 D121 3.11516 0.00000 0.00000 0.00000 0.00000 3.11516 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 -3.13745 -0.00000 0.00000 -0.00000 -0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.172248D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891632 8.116652 6.733576 2 9 0 -1.791229 10.947922 2.995258 3 9 0 2.398877 9.332494 -0.053703 4 8 0 1.185183 8.322354 4.473241 5 7 0 1.085633 11.291650 4.952718 6 7 0 2.378260 11.060947 5.302455 7 7 0 2.197690 12.987431 4.102688 8 7 0 -0.465060 7.305663 6.528152 9 7 0 3.545752 3.963835 12.095429 10 6 0 2.992554 12.109311 4.769598 11 6 0 1.004027 12.431702 4.235897 12 6 0 0.042839 10.326116 5.220622 13 6 0 0.057348 9.133334 4.228387 14 6 0 -1.257421 8.306310 4.408768 15 6 0 -1.270799 7.083270 3.492910 16 6 0 -1.414270 7.883987 5.839889 17 6 0 -2.158838 7.387603 8.098609 18 6 0 -0.863749 7.020028 7.816988 19 6 0 2.793506 4.485131 11.367609 20 6 0 0.071203 6.371776 8.737698 21 6 0 -0.239646 6.212090 10.097872 22 6 0 0.645941 5.594180 10.962614 23 6 0 1.877438 5.119719 10.481713 24 6 0 2.201057 5.276237 9.125236 25 6 0 1.305548 5.895059 8.269178 26 6 0 0.176060 9.633219 2.798445 27 6 0 1.249050 9.244226 1.995019 28 6 0 1.351783 9.726150 0.698893 29 6 0 0.421669 10.595599 0.149795 30 6 0 -0.649296 10.995977 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059984 12.245754 4.877539 33 1 0 0.064717 12.811495 3.856734 34 1 0 1.018017 7.872166 5.321048 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716512 7.258244 9.014935 37 1 0 -1.181063 6.584272 10.489391 38 1 0 0.396199 5.478496 12.011781 39 1 0 3.151514 4.909854 8.752124 40 1 0 1.553877 6.010611 7.219810 41 1 0 1.997849 8.568915 2.388958 42 1 0 0.536943 10.950890 -0.867530 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911718 10.854370 5.177731 45 1 0 0.181635 9.948522 6.236371 46 1 0 -0.410191 6.443305 3.701532 47 1 0 -2.181406 6.498962 3.642385 48 1 0 -1.227862 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816846 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235218 4.794441 0.000000 5 N 5.391726 3.496589 5.534180 3.009406 0.000000 6 N 6.203930 4.766611 5.628180 3.100149 1.358832 7 N 7.519791 4.614919 5.538467 4.788050 2.198840 8 N 2.566740 5.244628 7.458619 2.824822 4.557931 9 N 9.350683 12.652034 13.331889 9.092124 10.524608 10 C 7.377139 5.232751 5.597088 4.206597 2.082894 11 C 6.327260 3.399154 5.472784 4.120181 1.349152 12 C 3.972642 2.950033 5.861459 2.424580 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848043 3.043202 5.859626 2.443508 3.833803 15 C 3.767877 3.931163 5.577096 2.920312 5.039273 16 C 1.742243 4.197824 7.167474 2.969351 4.318420 17 C 1.712253 6.233394 9.540207 5.019913 5.972002 18 C 2.547288 6.287898 8.828364 4.132168 5.500080 19 C 8.184314 11.527521 12.413664 8.052533 9.507700 20 C 3.979885 7.575314 9.564133 4.819885 6.289698 21 C 4.688163 8.676558 10.943181 6.174126 7.350572 22 C 6.063171 9.903591 11.764651 7.060147 8.292969 23 C 6.765661 10.172222 11.358449 6.843816 8.324030 24 C 6.302656 9.256511 10.037195 5.652600 7.405354 25 C 4.990979 7.933202 9.070925 4.507260 6.338017 26 C 5.214976 2.374323 3.628512 2.354068 2.866811 27 C 6.393011 3.625791 2.350990 2.644903 3.600921 28 C 7.550792 4.079773 1.348247 4.030397 4.540556 29 C 7.776202 3.621838 2.355036 4.943964 4.898307 30 C 6.845609 2.350041 3.612439 4.794174 4.379982 31 C 5.527818 1.360412 4.068048 3.680468 3.369676 32 H 8.295742 6.282041 5.963515 4.880677 3.124537 33 H 6.249621 2.767595 5.730905 4.667752 2.133865 34 H 4.164177 4.770895 5.738230 0.974366 3.439928 35 H 2.830745 2.321377 6.166991 3.359728 4.028542 36 H 2.443794 7.120842 10.616493 6.081327 6.872138 37 H 4.402315 8.693433 11.468458 6.694334 7.612626 38 H 6.754935 10.770198 12.823414 8.095654 9.170521 39 H 7.132861 9.696932 9.882753 5.815535 7.709128 40 H 4.943115 7.308462 8.040705 3.608841 5.766136 41 H 6.556468 4.514908 2.590458 2.250656 3.849453 42 H 8.807091 4.510158 2.597752 5.987758 5.855977 43 H 7.273433 2.562785 4.511959 5.762791 5.054834 44 H 3.719653 2.354885 6.375269 3.362203 2.057002 45 H 3.612192 3.923750 6.697812 2.600030 2.066149 46 H 4.260391 4.764207 5.508182 2.582940 5.225840 47 H 3.560450 4.512677 6.532148 3.917780 5.946458 48 H 4.658817 3.647627 4.814235 3.289035 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727228 0.000000 9 N 9.893257 12.129570 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969167 0.000000 11 C 2.214731 1.323409 5.804216 11.829513 2.083989 12 C 2.449666 3.602188 3.330275 10.000599 3.476208 13 C 3.202491 4.410321 2.983658 10.039076 4.214829 14 C 4.648106 5.826180 2.474050 10.050489 5.714482 15 C 5.693154 6.874690 3.148232 10.340859 6.713210 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472804 8.142775 2.311262 7.761386 7.740393 18 C 5.758691 7.666703 1.378999 6.862148 7.075200 19 C 8.955439 11.199249 6.480277 1.169335 10.084716 20 C 6.253937 8.352973 2.458010 5.398614 7.563029 21 C 7.304853 9.369530 3.740269 4.834679 8.579909 22 C 8.057534 10.204247 4.881388 3.514285 9.290154 23 C 7.897704 10.133875 5.088840 2.592955 9.095391 24 C 6.935988 9.202636 4.239291 3.514634 8.141803 25 C 6.052979 8.273892 2.855876 4.836149 7.328709 26 C 3.627417 4.127804 4.442890 11.398713 4.236638 27 C 3.938873 4.399292 5.219722 11.626506 4.352793 28 C 4.901849 4.789293 6.568100 12.957578 4.994219 29 C 5.531248 4.949795 7.231418 14.015647 5.499396 30 C 5.308951 4.697014 6.697674 13.836589 5.399447 31 C 4.414346 4.277231 5.365433 12.591432 4.792833 32 H 2.100599 2.149096 6.899641 10.997844 1.081515 33 H 3.241452 2.154303 6.142583 12.580731 3.146206 34 H 3.466833 5.389059 1.994378 8.219291 4.707046 35 H 5.078477 5.890356 3.324483 10.950964 6.019365 36 H 7.362049 9.005728 3.354903 7.717417 8.610991 37 H 7.720992 9.654346 4.089557 5.638158 8.981156 38 H 8.950273 11.053652 5.843842 3.495837 10.156672 39 H 7.094651 9.368792 4.874993 3.496866 8.229092 40 H 5.464591 7.668570 2.496328 5.650533 6.728111 41 H 3.852713 4.743426 4.979423 10.854416 4.380786 42 H 6.439819 5.622156 8.305890 15.030309 6.256930 43 H 6.089070 5.210807 7.450871 14.726433 6.094328 44 H 3.298816 3.920980 3.823149 10.733269 4.121260 45 H 2.633411 4.225169 2.736431 9.025647 3.836886 46 H 5.626814 7.056030 2.955749 9.604934 6.695003 47 H 6.660187 7.841466 3.453152 10.520512 7.714692 48 H 5.888819 6.771773 4.155895 11.298620 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707748 2.535627 1.563689 0.000000 15 C 5.859401 3.902138 2.551012 1.528005 0.000000 16 C 5.394688 2.910439 2.514650 1.500355 2.483956 17 C 7.096984 4.665303 4.789329 3.907877 4.700392 18 C 6.752704 4.300376 4.265271 3.664077 4.343654 19 C 10.826428 8.914523 8.947673 8.912738 9.234705 20 C 7.606515 5.292205 5.287748 4.924154 5.460310 21 C 8.636726 6.386907 6.562982 6.147156 6.741495 22 C 9.598366 7.464946 7.630325 7.343795 7.854155 23 C 9.655991 7.625707 7.650224 7.540714 7.912666 24 C 8.748668 6.738337 6.591799 6.586918 6.858735 25 C 7.686740 5.524708 5.326577 5.223573 5.555371 26 C 3.253199 2.522854 1.519444 2.531541 3.012960 27 C 3.904046 3.609702 2.533848 3.603924 3.641847 28 C 4.466693 4.745453 3.805827 4.752585 4.655028 29 C 4.517372 5.092094 4.348087 5.118500 5.135886 30 C 3.955420 4.385821 3.843167 4.429837 4.712040 31 C 3.279751 3.093556 2.554026 3.137935 3.689500 32 H 3.128123 4.465442 5.111717 6.634287 7.548886 33 H 1.081809 2.835097 3.696897 4.727524 5.893092 34 H 4.686909 2.642523 1.925445 2.489650 3.033665 35 H 4.658399 2.757448 2.164006 1.094444 2.151368 36 H 7.965317 5.605592 5.841344 4.944104 5.710819 37 H 8.835906 6.577177 6.872522 6.320224 7.014827 38 H 10.448966 8.351295 8.605457 8.278696 8.827533 39 H 9.032507 7.174347 6.919237 7.059700 7.206935 40 H 7.101865 4.990348 4.575982 4.590816 4.797830 41 H 4.395451 3.863695 2.732693 3.839971 3.756316 42 H 5.334411 6.140039 5.431564 6.168700 6.102447 43 H 4.449264 5.054815 4.690726 5.112761 5.449181 44 H 2.654261 1.091820 2.191417 2.683921 4.145933 45 H 3.293085 1.092515 2.170709 2.847434 4.224430 46 H 6.176282 4.193935 2.780724 2.165357 1.092577 47 H 6.759929 4.699490 3.506470 2.169699 1.092228 48 H 5.800623 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722859 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391546 3.769240 2.450724 2.425949 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537549 4.951819 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403701 26 C 3.852187 6.211785 5.752890 10.333654 6.776631 27 C 4.870990 7.232880 6.580752 10.624489 7.423072 28 C 6.121638 8.517573 7.930886 11.973652 8.804209 29 C 6.565111 8.951754 8.557035 12.992413 9.576825 30 C 5.853220 8.155850 7.944892 12.764791 9.092699 31 C 4.509915 6.791268 6.584696 11.500859 7.751894 32 H 7.065309 8.523537 7.758332 10.195698 8.081759 33 H 5.513677 7.235765 7.077199 11.540705 8.080459 34 H 2.487037 4.247594 3.239892 7.154388 3.849821 35 H 2.115814 4.249943 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705037 2.726227 4.579832 2.163736 38 H 6.867054 5.048349 4.643283 2.673726 3.409281 39 H 6.178427 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687091 4.589990 2.152381 41 H 4.901082 7.160563 6.328609 9.895784 6.988983 42 H 7.629062 10.017779 9.635064 14.021296 10.651084 43 H 6.494798 8.699185 8.632832 13.637000 9.852059 44 H 3.084508 4.701628 4.655122 9.623434 5.808024 45 H 2.639397 3.937518 3.488159 7.937261 4.365998 46 H 2.767004 4.825324 4.180347 8.536208 5.059626 47 H 2.708471 4.544020 4.408519 9.406612 5.572489 48 H 3.437524 5.731068 5.398104 10.209130 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072086 9.120760 9.071878 7.944318 6.721496 27 C 8.778741 9.700738 9.456765 8.215306 7.112326 28 C 10.159827 11.086720 10.825853 9.566936 8.484611 29 C 10.891131 11.915601 11.783593 10.583968 9.423413 30 C 10.338551 11.457409 11.485786 10.383030 9.139482 31 C 8.975682 10.113927 10.196854 9.142606 7.870476 32 H 9.063322 9.639879 9.324734 8.370945 7.708532 33 H 9.088266 10.144997 10.312115 9.439341 8.297373 34 H 5.211106 6.095484 5.911602 4.755027 3.561334 35 H 6.809665 8.078182 8.404005 7.535904 6.158979 36 H 2.898630 4.227133 5.275331 5.303113 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365905 9.175199 8.797962 7.500698 6.496597 42 H 11.970771 12.986859 12.829840 11.611474 10.470512 43 H 11.046828 12.216499 12.330562 11.277955 10.004073 44 H 6.797811 7.972501 8.294447 7.509177 6.250447 45 H 5.389767 6.443076 6.649512 5.852678 4.671835 46 H 6.402789 7.386456 7.277086 6.131658 4.909962 47 H 6.747299 7.899258 8.071737 7.124794 5.825012 48 H 7.806587 8.904840 8.910195 7.800913 6.525280 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394036 1.385143 32 H 5.121799 5.021896 5.580667 6.189662 6.263281 33 H 3.351687 4.194525 4.598680 4.333476 3.507465 34 H 3.189627 3.605328 4.991290 5.874911 5.631631 35 H 2.730236 3.991000 4.939679 5.003180 4.067505 36 H 7.256185 8.303555 9.581134 9.978819 9.133361 37 H 8.383824 9.226872 10.589644 11.205657 10.530952 38 H 10.109191 10.735157 12.121763 12.918673 12.412834 39 H 8.161482 8.250128 9.554594 10.666762 10.605989 40 H 5.879637 6.152042 7.507892 8.502301 8.313862 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887122 4.170269 5.143570 5.208169 4.246337 45 H 3.452359 4.429952 5.664129 6.125581 5.460703 46 H 3.366721 3.675653 4.785130 5.527058 5.329137 47 H 4.011664 4.692367 5.618034 5.979683 5.464728 48 H 2.672920 3.128486 3.895206 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928112 4.162243 0.000000 34 H 4.428753 5.345890 5.239271 0.000000 35 H 2.810530 7.018840 4.429103 3.501415 0.000000 36 H 7.772578 9.376258 8.073466 5.288517 5.190405 37 H 9.150718 9.540118 9.182723 5.762499 6.831148 38 H 11.055321 10.493642 10.972126 7.133178 8.951920 39 H 9.437651 8.345847 9.794339 5.009928 8.069916 40 H 7.100162 7.116447 7.731746 2.712532 5.607693 41 H 3.369003 4.895363 4.887827 3.169019 4.475235 42 H 3.388172 6.862529 5.099365 6.928814 6.007465 43 H 2.136783 6.979853 3.772922 6.552503 4.550828 44 H 2.965830 5.171449 2.555150 3.554991 2.462211 45 H 4.145794 4.708003 3.724642 2.418389 3.245518 46 H 4.338534 7.418482 6.387759 2.589257 3.061179 47 H 4.487544 8.573574 6.703662 3.865217 2.511691 48 H 3.169381 7.582689 5.753070 3.682278 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232905 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236906 8.925318 10.233020 7.430312 5.484447 42 H 11.040096 12.288147 13.994411 11.656236 9.531295 43 H 9.622555 11.153915 13.138139 11.555485 9.225395 44 H 5.559994 6.820559 8.792890 8.038869 5.806139 45 H 4.832936 5.591359 7.306335 6.366895 4.284547 46 H 5.849401 6.832946 8.404841 6.367550 4.052538 47 H 5.452260 6.920221 8.816586 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069048 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217163 4.706681 0.000000 45 H 4.472643 7.183063 6.133201 1.771074 0.000000 46 H 3.469831 6.487813 6.182126 4.678482 4.366029 47 H 4.829281 6.895536 6.073840 4.789465 4.920588 48 H 3.436022 5.175251 4.688094 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417265 0.0696943 0.0646244 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 3124.8542549005 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2632 41. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1105 591. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 1 cycles NFock= 1 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 0.000000620 0.000000467 0.000001899 2 9 -0.000000994 0.000000641 0.000001476 3 9 -0.000003046 0.000000121 -0.000001158 4 8 -0.000000584 -0.000000104 -0.000000545 5 7 0.000000004 -0.000000142 -0.000000138 6 7 0.000000438 -0.000000407 -0.000000945 7 7 0.000000170 -0.000000412 -0.000000540 8 7 0.000000446 -0.000000030 0.000000428 9 7 0.000002990 -0.000001196 -0.000002355 10 6 0.000000263 -0.000000133 -0.000001385 11 6 0.000000143 0.000000029 -0.000000064 12 6 0.000000197 0.000000086 0.000000309 13 6 -0.000000621 0.000000220 0.000000165 14 6 -0.000000664 0.000000431 0.000000817 15 6 -0.000001412 0.000000505 0.000000804 16 6 0.000000128 0.000000304 0.000000970 17 6 0.000001350 0.000000219 0.000001351 18 6 0.000001043 0.000000073 0.000000491 19 6 0.000002779 -0.000001076 -0.000001755 20 6 0.000001512 -0.000000252 -0.000000091 21 6 0.000002258 -0.000000331 0.000000166 22 6 0.000002746 -0.000000614 -0.000000450 23 6 0.000002251 -0.000000729 -0.000001259 24 6 0.000001537 -0.000000705 -0.000001352 25 6 0.000001172 -0.000000453 -0.000000835 26 6 -0.000001395 0.000000300 0.000000231 27 6 -0.000001933 0.000000155 -0.000000413 28 6 -0.000002582 0.000000273 -0.000000491 29 6 -0.000002743 0.000000509 0.000000139 30 6 -0.000002200 0.000000606 0.000000838 31 6 -0.000001471 0.000000471 0.000000812 32 1 0.000000286 -0.000000677 -0.000001820 33 1 -0.000000168 0.000000200 0.000000572 34 1 -0.000000206 -0.000000136 -0.000000446 35 1 -0.000000702 0.000000574 0.000001477 36 1 0.000001855 0.000000242 0.000001640 37 1 0.000002579 -0.000000189 0.000000709 38 1 0.000003261 -0.000000628 -0.000000323 39 1 0.000001257 -0.000000841 -0.000001998 40 1 0.000000556 -0.000000390 -0.000000959 41 1 -0.000001756 -0.000000049 -0.000000965 42 1 -0.000003248 0.000000555 0.000000117 43 1 -0.000002263 0.000000783 0.000001313 44 1 0.000000264 0.000000271 0.000000958 45 1 0.000000724 -0.000000064 0.000000256 46 1 -0.000001410 0.000000295 0.000000247 47 1 -0.000001451 0.000000645 0.000001290 48 1 -0.000001981 0.000000581 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000027 Search for a local minimum. Step number 41 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 14 15 16 18 19 20 17 21 22 23 24 25 26 27 28 29 30 31 41 Trust test= 0.00D+00 RLast= 4.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 1 1 1 0 ITU= 0 -1 0 -1 1 -1 -1 0 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00195 0.00261 0.00316 0.00371 0.00613 Eigenvalues --- 0.00846 0.01055 0.01223 0.01495 0.01645 Eigenvalues --- 0.01755 0.01820 0.01891 0.02026 0.02050 Eigenvalues --- 0.02120 0.02122 0.02130 0.02152 0.02174 Eigenvalues --- 0.02180 0.02201 0.02208 0.02215 0.02230 Eigenvalues --- 0.02234 0.02251 0.02253 0.02270 0.02350 Eigenvalues --- 0.02484 0.02617 0.03497 0.04017 0.04472 Eigenvalues --- 0.04922 0.05114 0.05335 0.05439 0.05569 Eigenvalues --- 0.05627 0.05862 0.06530 0.06916 0.07061 Eigenvalues --- 0.07411 0.08321 0.08815 0.09575 0.12611 Eigenvalues --- 0.14267 0.15525 0.15639 0.15950 0.15981 Eigenvalues --- 0.15995 0.15997 0.16002 0.16005 0.16010 Eigenvalues --- 0.16017 0.16040 0.16126 0.16476 0.16791 Eigenvalues --- 0.18552 0.19270 0.20060 0.21059 0.22042 Eigenvalues --- 0.22489 0.22872 0.23194 0.23545 0.23712 Eigenvalues --- 0.23993 0.24460 0.24629 0.24701 0.24960 Eigenvalues --- 0.24984 0.25059 0.25504 0.25754 0.26091 Eigenvalues --- 0.29102 0.29299 0.29954 0.30434 0.30724 Eigenvalues --- 0.32576 0.33762 0.34071 0.34466 0.34507 Eigenvalues --- 0.34575 0.34630 0.34750 0.35215 0.35385 Eigenvalues --- 0.35403 0.35442 0.35487 0.35531 0.35544 Eigenvalues --- 0.35819 0.35956 0.36028 0.36681 0.37649 Eigenvalues --- 0.38052 0.38990 0.41442 0.41985 0.42307 Eigenvalues --- 0.42937 0.43723 0.45008 0.45206 0.45732 Eigenvalues --- 0.46565 0.46675 0.46884 0.46957 0.47233 Eigenvalues --- 0.47958 0.48354 0.49037 0.49454 0.50662 Eigenvalues --- 0.52527 0.53202 0.53664 0.55320 0.57492 Eigenvalues --- 0.62651 0.63557 1.22076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.65191768D-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= 1.94951770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29236 0.00000 0.00000 0.00000 0.00000 3.29236 R2 3.23569 -0.00000 0.00000 -0.00000 -0.00000 3.23569 R3 2.57081 0.00000 0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 0.00000 0.00000 0.00000 2.66556 R6 1.84129 0.00000 0.00000 0.00000 0.00000 1.84129 R7 2.56782 0.00000 0.00000 0.00000 0.00000 2.56782 R8 2.54953 0.00000 0.00000 0.00000 0.00000 2.54953 R9 2.73289 0.00000 0.00000 0.00000 0.00000 2.73289 R10 2.50726 0.00000 0.00000 0.00000 0.00000 2.50726 R11 2.56869 -0.00000 0.00000 -0.00000 -0.00000 2.56869 R12 2.50088 0.00000 0.00000 0.00000 0.00000 2.50088 R13 2.47053 0.00000 0.00000 0.00000 0.00000 2.47053 R14 2.60593 -0.00000 0.00000 -0.00000 -0.00000 2.60593 R15 2.20972 -0.00000 0.00000 -0.00000 -0.00000 2.20972 R16 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 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 2.06324 0.00000 0.00000 0.00000 0.00000 2.06324 R20 2.06455 0.00000 0.00000 0.00000 0.00000 2.06455 R21 2.95494 -0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 0.00000 0.00000 0.00000 0.00000 2.83526 R25 2.06820 0.00000 0.00000 0.00000 0.00000 2.06820 R26 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R27 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 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 2.76577 0.00000 0.00000 0.00000 0.00000 2.76577 R32 2.69025 0.00000 0.00000 0.00000 0.00000 2.69025 R33 2.65384 0.00000 0.00000 0.00000 0.00000 2.65384 R34 2.65261 0.00000 0.00000 0.00000 0.00000 2.65261 R35 2.61429 0.00000 0.00000 0.00000 0.00000 2.61429 R36 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R37 2.65435 -0.00000 0.00000 -0.00000 -0.00000 2.65435 R38 2.04973 0.00000 0.00000 0.00000 0.00000 2.04973 R39 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 0.00000 0.00000 0.00000 0.00000 2.61692 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 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63655 -0.00000 0.00000 -0.00000 -0.00000 2.63655 R45 2.62036 0.00000 0.00000 0.00000 0.00000 2.62036 R46 2.04574 0.00000 0.00000 0.00000 0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 -0.00000 0.00000 -0.00000 -0.00000 2.62846 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61754 -0.00000 0.00000 -0.00000 -0.00000 2.61754 R51 2.04836 -0.00000 0.00000 -0.00000 -0.00000 2.04836 A1 1.55996 -0.00000 0.00000 -0.00000 -0.00000 1.55996 A2 1.85407 0.00000 0.00000 0.00000 0.00000 1.85407 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 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3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D105 0.00864 0.00000 0.00000 0.00000 0.00000 0.00864 D106 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D107 -3.10992 0.00000 0.00000 -0.00000 -0.00000 -3.10992 D108 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 0.00125 0.00000 0.00000 -0.00000 -0.00000 0.00125 D111 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D112 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D113 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13254 -0.00000 0.00000 0.00000 0.00000 3.13254 D119 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 -0.00000 0.00000 -0.00000 -0.00000 3.11516 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 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 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=-3.065591D-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) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3482 -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) 1.3492 -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) 1.3957 -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) 89.3793 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2305 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7402 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6617 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2415 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7075 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9333 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9471 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8969 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1022 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9983 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7177 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.371 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9022 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8324 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4643 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1422 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.793 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1278 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3497 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7824 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3762 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8605 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9626 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4654 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3806 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1956 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2921 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6888 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2126 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1245 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2377 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3339 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6997 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6681 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.495 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3525 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2126 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8722 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7067 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4204 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7041 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4105 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8785 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.095 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6699 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2337 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2153 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.145 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6397 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9644 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1566 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8758 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.875 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3222 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8021 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1115 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1883 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.885 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7915 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3234 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9355 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.217 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8465 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6698 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3348 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9821 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8774 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7444 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3781 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5439 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8813 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5747 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1304 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3957 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4734 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1707 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4686 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.36 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9952 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7256 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2634 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9883 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0061 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0183 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7389 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.266 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8593 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.7784 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3522 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.4022 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5856 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2606 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7171 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6862 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8601 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1708 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8475 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7239 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.9557 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5659 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8627 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.6309 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2934 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1339 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1132 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5285 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4909 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.402 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2988 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9828 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5151 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8907 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3339 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6796 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2617 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1229 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1364 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2815 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9055 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.081 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5011 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0773 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.503 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5827 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6997 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1195 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7948 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8308 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.589 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6747 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.3031 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3291 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.6818 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9504 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7441 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6237 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5524 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6636 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3604 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0737 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0375 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0135 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1986 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6902 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2858 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6499 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6561 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.1948 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4992 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0739 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2321 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4946 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9425 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5365 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0264 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2018 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8022 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2574 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7386 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7628 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.8857 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2332 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1183 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8406 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1909 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1555 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8052 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1566 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8519 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.203 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4923 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8921 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0007 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1952 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6962 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9684 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1434 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0771 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9653 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0027 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6502 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8849 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2374 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0385 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8353 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3354 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5385 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4948 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0101 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1851 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3302 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.975 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0714 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.152 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8016 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7351 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0131 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2183 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9666 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2274 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4815 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9729 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.264 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4856 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0474 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2296 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891632 8.116652 6.733576 2 9 0 -1.791229 10.947922 2.995258 3 9 0 2.398877 9.332494 -0.053703 4 8 0 1.185183 8.322354 4.473241 5 7 0 1.085633 11.291650 4.952718 6 7 0 2.378260 11.060947 5.302455 7 7 0 2.197690 12.987431 4.102688 8 7 0 -0.465060 7.305663 6.528152 9 7 0 3.545752 3.963835 12.095429 10 6 0 2.992554 12.109311 4.769598 11 6 0 1.004027 12.431702 4.235897 12 6 0 0.042839 10.326116 5.220622 13 6 0 0.057348 9.133334 4.228387 14 6 0 -1.257421 8.306310 4.408768 15 6 0 -1.270799 7.083270 3.492910 16 6 0 -1.414270 7.883987 5.839889 17 6 0 -2.158838 7.387603 8.098609 18 6 0 -0.863749 7.020028 7.816988 19 6 0 2.793506 4.485131 11.367609 20 6 0 0.071203 6.371776 8.737698 21 6 0 -0.239646 6.212090 10.097872 22 6 0 0.645941 5.594180 10.962614 23 6 0 1.877438 5.119719 10.481713 24 6 0 2.201057 5.276237 9.125236 25 6 0 1.305548 5.895059 8.269178 26 6 0 0.176060 9.633219 2.798445 27 6 0 1.249050 9.244226 1.995019 28 6 0 1.351783 9.726150 0.698893 29 6 0 0.421669 10.595599 0.149795 30 6 0 -0.649296 10.995977 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059984 12.245754 4.877539 33 1 0 0.064717 12.811495 3.856734 34 1 0 1.018017 7.872166 5.321048 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716512 7.258244 9.014935 37 1 0 -1.181063 6.584272 10.489391 38 1 0 0.396199 5.478496 12.011781 39 1 0 3.151514 4.909854 8.752124 40 1 0 1.553877 6.010611 7.219810 41 1 0 1.997849 8.568915 2.388958 42 1 0 0.536943 10.950890 -0.867530 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911718 10.854370 5.177731 45 1 0 0.181635 9.948522 6.236371 46 1 0 -0.410191 6.443305 3.701532 47 1 0 -2.181406 6.498962 3.642385 48 1 0 -1.227862 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816846 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235218 4.794441 0.000000 5 N 5.391726 3.496589 5.534180 3.009406 0.000000 6 N 6.203930 4.766611 5.628180 3.100149 1.358832 7 N 7.519791 4.614919 5.538467 4.788050 2.198840 8 N 2.566740 5.244628 7.458619 2.824822 4.557931 9 N 9.350683 12.652034 13.331889 9.092124 10.524608 10 C 7.377139 5.232751 5.597088 4.206597 2.082894 11 C 6.327260 3.399154 5.472784 4.120181 1.349152 12 C 3.972642 2.950033 5.861459 2.424580 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848043 3.043202 5.859626 2.443508 3.833803 15 C 3.767877 3.931163 5.577096 2.920312 5.039273 16 C 1.742243 4.197824 7.167474 2.969351 4.318420 17 C 1.712253 6.233394 9.540207 5.019913 5.972002 18 C 2.547288 6.287898 8.828364 4.132168 5.500080 19 C 8.184314 11.527521 12.413664 8.052533 9.507700 20 C 3.979885 7.575314 9.564133 4.819885 6.289698 21 C 4.688163 8.676558 10.943181 6.174126 7.350572 22 C 6.063171 9.903591 11.764651 7.060147 8.292969 23 C 6.765661 10.172222 11.358449 6.843816 8.324030 24 C 6.302656 9.256511 10.037195 5.652600 7.405354 25 C 4.990979 7.933202 9.070925 4.507260 6.338017 26 C 5.214976 2.374323 3.628512 2.354068 2.866811 27 C 6.393011 3.625791 2.350990 2.644903 3.600921 28 C 7.550792 4.079773 1.348247 4.030397 4.540556 29 C 7.776202 3.621838 2.355036 4.943964 4.898307 30 C 6.845609 2.350041 3.612439 4.794174 4.379982 31 C 5.527818 1.360412 4.068048 3.680468 3.369676 32 H 8.295742 6.282041 5.963515 4.880677 3.124537 33 H 6.249621 2.767595 5.730905 4.667752 2.133865 34 H 4.164177 4.770895 5.738230 0.974366 3.439928 35 H 2.830745 2.321377 6.166991 3.359728 4.028542 36 H 2.443794 7.120842 10.616493 6.081327 6.872138 37 H 4.402315 8.693433 11.468458 6.694334 7.612626 38 H 6.754935 10.770198 12.823414 8.095654 9.170521 39 H 7.132861 9.696932 9.882753 5.815535 7.709128 40 H 4.943115 7.308462 8.040705 3.608841 5.766136 41 H 6.556468 4.514908 2.590458 2.250656 3.849453 42 H 8.807091 4.510158 2.597752 5.987758 5.855977 43 H 7.273433 2.562785 4.511959 5.762791 5.054834 44 H 3.719653 2.354885 6.375269 3.362203 2.057002 45 H 3.612192 3.923750 6.697812 2.600030 2.066149 46 H 4.260391 4.764207 5.508182 2.582940 5.225840 47 H 3.560450 4.512677 6.532148 3.917780 5.946458 48 H 4.658817 3.647627 4.814235 3.289035 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727228 0.000000 9 N 9.893257 12.129570 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969167 0.000000 11 C 2.214731 1.323409 5.804216 11.829513 2.083989 12 C 2.449666 3.602188 3.330275 10.000599 3.476208 13 C 3.202491 4.410321 2.983658 10.039076 4.214829 14 C 4.648106 5.826180 2.474050 10.050489 5.714482 15 C 5.693154 6.874690 3.148232 10.340859 6.713210 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472804 8.142775 2.311262 7.761386 7.740393 18 C 5.758691 7.666703 1.378999 6.862148 7.075200 19 C 8.955439 11.199249 6.480277 1.169335 10.084716 20 C 6.253937 8.352973 2.458010 5.398614 7.563029 21 C 7.304853 9.369530 3.740269 4.834679 8.579909 22 C 8.057534 10.204247 4.881388 3.514285 9.290154 23 C 7.897704 10.133875 5.088840 2.592955 9.095391 24 C 6.935988 9.202636 4.239291 3.514634 8.141803 25 C 6.052979 8.273892 2.855876 4.836149 7.328709 26 C 3.627417 4.127804 4.442890 11.398713 4.236638 27 C 3.938873 4.399292 5.219722 11.626506 4.352793 28 C 4.901849 4.789293 6.568100 12.957578 4.994219 29 C 5.531248 4.949795 7.231418 14.015647 5.499396 30 C 5.308951 4.697014 6.697674 13.836589 5.399447 31 C 4.414346 4.277231 5.365433 12.591432 4.792833 32 H 2.100599 2.149096 6.899641 10.997844 1.081515 33 H 3.241452 2.154303 6.142583 12.580731 3.146206 34 H 3.466833 5.389059 1.994378 8.219291 4.707046 35 H 5.078477 5.890356 3.324483 10.950964 6.019365 36 H 7.362049 9.005728 3.354903 7.717417 8.610991 37 H 7.720992 9.654346 4.089557 5.638158 8.981156 38 H 8.950273 11.053652 5.843842 3.495837 10.156672 39 H 7.094651 9.368792 4.874993 3.496866 8.229092 40 H 5.464591 7.668570 2.496328 5.650533 6.728111 41 H 3.852713 4.743426 4.979423 10.854416 4.380786 42 H 6.439819 5.622156 8.305890 15.030309 6.256930 43 H 6.089070 5.210807 7.450871 14.726433 6.094328 44 H 3.298816 3.920980 3.823149 10.733269 4.121260 45 H 2.633411 4.225169 2.736431 9.025647 3.836886 46 H 5.626814 7.056030 2.955749 9.604934 6.695003 47 H 6.660187 7.841466 3.453152 10.520512 7.714692 48 H 5.888819 6.771773 4.155895 11.298620 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707748 2.535627 1.563689 0.000000 15 C 5.859401 3.902138 2.551012 1.528005 0.000000 16 C 5.394688 2.910439 2.514650 1.500355 2.483956 17 C 7.096984 4.665303 4.789329 3.907877 4.700392 18 C 6.752704 4.300376 4.265271 3.664077 4.343654 19 C 10.826428 8.914523 8.947673 8.912738 9.234705 20 C 7.606515 5.292205 5.287748 4.924154 5.460310 21 C 8.636726 6.386907 6.562982 6.147156 6.741495 22 C 9.598366 7.464946 7.630325 7.343795 7.854155 23 C 9.655991 7.625707 7.650224 7.540714 7.912666 24 C 8.748668 6.738337 6.591799 6.586918 6.858735 25 C 7.686740 5.524708 5.326577 5.223573 5.555371 26 C 3.253199 2.522854 1.519444 2.531541 3.012960 27 C 3.904046 3.609702 2.533848 3.603924 3.641847 28 C 4.466693 4.745453 3.805827 4.752585 4.655028 29 C 4.517372 5.092094 4.348087 5.118500 5.135886 30 C 3.955420 4.385821 3.843167 4.429837 4.712040 31 C 3.279751 3.093556 2.554026 3.137935 3.689500 32 H 3.128123 4.465442 5.111717 6.634287 7.548886 33 H 1.081809 2.835097 3.696897 4.727524 5.893092 34 H 4.686909 2.642523 1.925445 2.489650 3.033665 35 H 4.658399 2.757448 2.164006 1.094444 2.151368 36 H 7.965317 5.605592 5.841344 4.944104 5.710819 37 H 8.835906 6.577177 6.872522 6.320224 7.014827 38 H 10.448966 8.351295 8.605457 8.278696 8.827533 39 H 9.032507 7.174347 6.919237 7.059700 7.206935 40 H 7.101865 4.990348 4.575982 4.590816 4.797830 41 H 4.395451 3.863695 2.732693 3.839971 3.756316 42 H 5.334411 6.140039 5.431564 6.168700 6.102447 43 H 4.449264 5.054815 4.690726 5.112761 5.449181 44 H 2.654261 1.091820 2.191417 2.683921 4.145933 45 H 3.293085 1.092515 2.170709 2.847434 4.224430 46 H 6.176282 4.193935 2.780724 2.165357 1.092577 47 H 6.759929 4.699490 3.506470 2.169699 1.092228 48 H 5.800623 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722859 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391546 3.769240 2.450724 2.425949 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537549 4.951819 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403701 26 C 3.852187 6.211785 5.752890 10.333654 6.776631 27 C 4.870990 7.232880 6.580752 10.624489 7.423072 28 C 6.121638 8.517573 7.930886 11.973652 8.804209 29 C 6.565111 8.951754 8.557035 12.992413 9.576825 30 C 5.853220 8.155850 7.944892 12.764791 9.092699 31 C 4.509915 6.791268 6.584696 11.500859 7.751894 32 H 7.065309 8.523537 7.758332 10.195698 8.081759 33 H 5.513677 7.235765 7.077199 11.540705 8.080459 34 H 2.487037 4.247594 3.239892 7.154388 3.849821 35 H 2.115814 4.249943 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705037 2.726227 4.579832 2.163736 38 H 6.867054 5.048349 4.643283 2.673726 3.409281 39 H 6.178427 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687091 4.589990 2.152381 41 H 4.901082 7.160563 6.328609 9.895784 6.988983 42 H 7.629062 10.017779 9.635064 14.021296 10.651084 43 H 6.494798 8.699185 8.632832 13.637000 9.852059 44 H 3.084508 4.701628 4.655122 9.623434 5.808024 45 H 2.639397 3.937518 3.488159 7.937261 4.365998 46 H 2.767004 4.825324 4.180347 8.536208 5.059626 47 H 2.708471 4.544020 4.408519 9.406612 5.572489 48 H 3.437524 5.731068 5.398104 10.209130 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072086 9.120760 9.071878 7.944318 6.721496 27 C 8.778741 9.700738 9.456765 8.215306 7.112326 28 C 10.159827 11.086720 10.825853 9.566936 8.484611 29 C 10.891131 11.915601 11.783593 10.583968 9.423413 30 C 10.338551 11.457409 11.485786 10.383030 9.139482 31 C 8.975682 10.113927 10.196854 9.142606 7.870476 32 H 9.063322 9.639879 9.324734 8.370945 7.708532 33 H 9.088266 10.144997 10.312115 9.439341 8.297373 34 H 5.211106 6.095484 5.911602 4.755027 3.561334 35 H 6.809665 8.078182 8.404005 7.535904 6.158979 36 H 2.898630 4.227133 5.275331 5.303113 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365905 9.175199 8.797962 7.500698 6.496597 42 H 11.970771 12.986859 12.829840 11.611474 10.470512 43 H 11.046828 12.216499 12.330562 11.277955 10.004073 44 H 6.797811 7.972501 8.294447 7.509177 6.250447 45 H 5.389767 6.443076 6.649512 5.852678 4.671835 46 H 6.402789 7.386456 7.277086 6.131658 4.909962 47 H 6.747299 7.899258 8.071737 7.124794 5.825012 48 H 7.806587 8.904840 8.910195 7.800913 6.525280 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394036 1.385143 32 H 5.121799 5.021896 5.580667 6.189662 6.263281 33 H 3.351687 4.194525 4.598680 4.333476 3.507465 34 H 3.189627 3.605328 4.991290 5.874911 5.631631 35 H 2.730236 3.991000 4.939679 5.003180 4.067505 36 H 7.256185 8.303555 9.581134 9.978819 9.133361 37 H 8.383824 9.226872 10.589644 11.205657 10.530952 38 H 10.109191 10.735157 12.121763 12.918673 12.412834 39 H 8.161482 8.250128 9.554594 10.666762 10.605989 40 H 5.879637 6.152042 7.507892 8.502301 8.313862 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887122 4.170269 5.143570 5.208169 4.246337 45 H 3.452359 4.429952 5.664129 6.125581 5.460703 46 H 3.366721 3.675653 4.785130 5.527058 5.329137 47 H 4.011664 4.692367 5.618034 5.979683 5.464728 48 H 2.672920 3.128486 3.895206 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928112 4.162243 0.000000 34 H 4.428753 5.345890 5.239271 0.000000 35 H 2.810530 7.018840 4.429103 3.501415 0.000000 36 H 7.772578 9.376258 8.073466 5.288517 5.190405 37 H 9.150718 9.540118 9.182723 5.762499 6.831148 38 H 11.055321 10.493642 10.972126 7.133178 8.951920 39 H 9.437651 8.345847 9.794339 5.009928 8.069916 40 H 7.100162 7.116447 7.731746 2.712532 5.607693 41 H 3.369003 4.895363 4.887827 3.169019 4.475235 42 H 3.388172 6.862529 5.099365 6.928814 6.007465 43 H 2.136783 6.979853 3.772922 6.552503 4.550828 44 H 2.965830 5.171449 2.555150 3.554991 2.462211 45 H 4.145794 4.708003 3.724642 2.418389 3.245518 46 H 4.338534 7.418482 6.387759 2.589257 3.061179 47 H 4.487544 8.573574 6.703662 3.865217 2.511691 48 H 3.169381 7.582689 5.753070 3.682278 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232905 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236906 8.925318 10.233020 7.430312 5.484447 42 H 11.040096 12.288147 13.994411 11.656236 9.531295 43 H 9.622555 11.153915 13.138139 11.555485 9.225395 44 H 5.559994 6.820559 8.792890 8.038869 5.806139 45 H 4.832936 5.591359 7.306335 6.366895 4.284547 46 H 5.849401 6.832946 8.404841 6.367550 4.052538 47 H 5.452260 6.920221 8.816586 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069048 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217163 4.706681 0.000000 45 H 4.472643 7.183063 6.133201 1.771074 0.000000 46 H 3.469831 6.487813 6.182126 4.678482 4.366029 47 H 4.829281 6.895536 6.073840 4.789465 4.920588 48 H 3.436022 5.175251 4.688094 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417265 0.0696943 0.0646244 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59025 -24.54339 -24.53197 -18.99216 -14.28341 Alpha occ. eigenvalues -- -14.21771 -14.21200 -14.19776 -14.18798 -10.15727 Alpha occ. eigenvalues -- -10.15426 -10.15278 -10.14556 -10.13006 -10.12043 Alpha occ. eigenvalues -- -10.11820 -10.11458 -10.11391 -10.11018 -10.10742 Alpha occ. eigenvalues -- -10.10254 -10.09909 -10.09434 -10.09376 -10.09331 Alpha occ. eigenvalues -- -10.08696 -10.08555 -10.08411 -10.08319 -10.07989 Alpha occ. eigenvalues -- -10.06420 -7.94435 -5.85581 -5.85162 -5.84778 Alpha occ. eigenvalues -- -1.21357 -1.20537 -1.04635 -1.01399 -0.94990 Alpha occ. eigenvalues -- -0.87714 -0.87364 -0.84616 -0.84520 -0.81462 Alpha occ. eigenvalues -- -0.79561 -0.78285 -0.76998 -0.74654 -0.73590 Alpha occ. eigenvalues -- -0.72594 -0.70912 -0.70064 -0.64268 -0.63219 Alpha occ. eigenvalues -- -0.61394 -0.59950 -0.59602 -0.59065 -0.57414 Alpha occ. eigenvalues -- -0.56205 -0.55850 -0.53059 -0.52710 -0.51037 Alpha occ. eigenvalues -- -0.50507 -0.49989 -0.49028 -0.48187 -0.46717 Alpha occ. eigenvalues -- -0.45563 -0.44796 -0.43945 -0.43710 -0.42984 Alpha occ. eigenvalues -- -0.42741 -0.42159 -0.41776 -0.41106 -0.40570 Alpha occ. eigenvalues -- -0.40420 -0.40262 -0.39696 -0.39302 -0.38944 Alpha occ. eigenvalues -- -0.38111 -0.37844 -0.37647 -0.37255 -0.35433 Alpha occ. eigenvalues -- -0.35119 -0.34890 -0.34386 -0.33793 -0.33508 Alpha occ. eigenvalues -- -0.33048 -0.32853 -0.32603 -0.31577 -0.31199 Alpha occ. eigenvalues -- -0.30795 -0.30394 -0.28460 -0.27636 -0.26784 Alpha occ. eigenvalues -- -0.26347 -0.25958 -0.25400 -0.25191 -0.24862 Alpha occ. eigenvalues -- -0.23564 -0.22250 -0.21573 Alpha virt. eigenvalues -- -0.09098 -0.06233 -0.04779 -0.04345 -0.02837 Alpha virt. eigenvalues -- -0.02364 -0.01190 0.00057 0.00082 0.01868 Alpha virt. eigenvalues -- 0.05945 0.06809 0.07310 0.08351 0.08980 Alpha virt. eigenvalues -- 0.09701 0.10599 0.11150 0.11352 0.11723 Alpha virt. eigenvalues -- 0.12674 0.12754 0.13051 0.13965 0.14558 Alpha virt. eigenvalues -- 0.14827 0.15013 0.15357 0.15927 0.16110 Alpha virt. eigenvalues -- 0.17052 0.17268 0.17544 0.18444 0.19417 Alpha virt. eigenvalues -- 0.20372 0.20409 0.20922 0.21501 0.22033 Alpha virt. eigenvalues -- 0.22981 0.23871 0.24658 0.24939 0.25891 Alpha virt. eigenvalues -- 0.26699 0.28136 0.28476 0.28608 0.30414 Alpha virt. eigenvalues -- 0.31136 0.31324 0.32180 0.33389 0.34587 Alpha virt. eigenvalues -- 0.36268 0.36960 0.38103 0.38272 0.39067 Alpha virt. eigenvalues -- 0.40475 0.41933 0.43596 0.43713 0.46794 Alpha virt. eigenvalues -- 0.47358 0.48227 0.49018 0.49562 0.50208 Alpha virt. eigenvalues -- 0.50231 0.51024 0.51677 0.51999 0.52876 Alpha virt. eigenvalues -- 0.53303 0.53847 0.54042 0.54548 0.54931 Alpha virt. eigenvalues -- 0.55383 0.55909 0.55963 0.56525 0.57069 Alpha virt. eigenvalues -- 0.57328 0.57609 0.58149 0.58324 0.58661 Alpha virt. eigenvalues -- 0.59003 0.59385 0.60102 0.60583 0.60909 Alpha virt. eigenvalues -- 0.61672 0.61831 0.62913 0.63843 0.64038 Alpha virt. eigenvalues -- 0.64242 0.64818 0.64949 0.65663 0.67567 Alpha virt. eigenvalues -- 0.67864 0.68407 0.69277 0.69909 0.70887 Alpha virt. eigenvalues -- 0.71320 0.71876 0.73034 0.73880 0.74243 Alpha virt. eigenvalues -- 0.75111 0.75483 0.76225 0.76389 0.77164 Alpha virt. eigenvalues -- 0.77348 0.77940 0.78280 0.78674 0.79548 Alpha virt. eigenvalues -- 0.79767 0.79999 0.80291 0.80627 0.81584 Alpha virt. eigenvalues -- 0.82376 0.82587 0.83070 0.83875 0.84292 Alpha virt. eigenvalues -- 0.84473 0.84815 0.85189 0.86153 0.86539 Alpha virt. eigenvalues -- 0.86860 0.87351 0.87689 0.87952 0.89070 Alpha virt. eigenvalues -- 0.90843 0.91306 0.92032 0.92810 0.93469 Alpha virt. eigenvalues -- 0.93910 0.94831 0.95232 0.96663 0.98052 Alpha virt. eigenvalues -- 0.98819 0.99151 1.00287 1.01147 1.01590 Alpha virt. eigenvalues -- 1.02592 1.04002 1.04385 1.06464 1.09025 Alpha virt. eigenvalues -- 1.09637 1.10136 1.11233 1.11761 1.12330 Alpha virt. eigenvalues -- 1.13264 1.13681 1.15866 1.16491 1.17720 Alpha virt. eigenvalues -- 1.18146 1.18445 1.19560 1.19859 1.20442 Alpha virt. eigenvalues -- 1.21141 1.22027 1.23968 1.25179 1.25668 Alpha virt. eigenvalues -- 1.26325 1.27634 1.27859 1.29048 1.29802 Alpha virt. eigenvalues -- 1.30402 1.31733 1.32034 1.33130 1.33260 Alpha virt. eigenvalues -- 1.33683 1.33778 1.34288 1.34986 1.35197 Alpha virt. eigenvalues -- 1.36118 1.37351 1.37673 1.38815 1.39269 Alpha virt. eigenvalues -- 1.41056 1.41492 1.43130 1.43625 1.45550 Alpha virt. eigenvalues -- 1.45901 1.46444 1.47231 1.48048 1.49057 Alpha virt. eigenvalues -- 1.50640 1.51268 1.51785 1.53730 1.54970 Alpha virt. eigenvalues -- 1.56300 1.57038 1.57961 1.60860 1.61563 Alpha virt. eigenvalues -- 1.62930 1.64211 1.65541 1.66829 1.68250 Alpha virt. eigenvalues -- 1.68958 1.72580 1.72956 1.73543 1.74061 Alpha virt. eigenvalues -- 1.74633 1.75400 1.75870 1.77528 1.77995 Alpha virt. eigenvalues -- 1.78587 1.79413 1.80112 1.81111 1.81303 Alpha virt. eigenvalues -- 1.81734 1.82123 1.82805 1.84350 1.85184 Alpha virt. eigenvalues -- 1.85888 1.86123 1.86422 1.88439 1.88587 Alpha virt. eigenvalues -- 1.90035 1.90323 1.90615 1.91591 1.91679 Alpha virt. eigenvalues -- 1.91866 1.91957 1.92676 1.93416 1.94398 Alpha virt. eigenvalues -- 1.95037 1.95804 1.96155 1.96528 1.97145 Alpha virt. eigenvalues -- 1.97496 1.99830 2.00626 2.01417 2.02889 Alpha virt. eigenvalues -- 2.03732 2.04543 2.04854 2.06179 2.07122 Alpha virt. eigenvalues -- 2.07809 2.08218 2.08438 2.09629 2.10645 Alpha virt. eigenvalues -- 2.10842 2.11260 2.13358 2.14583 2.15130 Alpha virt. eigenvalues -- 2.17517 2.17684 2.20995 2.22214 2.23168 Alpha virt. 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0.000068 0.001153 -0.000203 2 F -0.000327 0.007446 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 0.003315 -0.003152 0.010582 0.000189 -0.000018 5 N -0.000000 -0.034168 -0.031609 -0.000002 0.000001 0.000000 6 N 0.000000 0.003290 0.001399 -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 0.001983 0.003822 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002451 0.003274 -0.000000 0.000000 0.000001 12 C 0.000004 0.376728 0.379491 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033186 -0.034976 -0.006823 0.004437 -0.007439 14 C 0.000001 0.000238 -0.005889 -0.034634 -0.030804 -0.031191 15 C 0.000001 -0.000076 -0.000101 0.388505 0.389282 0.385670 16 C -0.000000 0.000854 0.002666 -0.008791 -0.003924 0.005587 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000554 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 0.003499 -0.004130 0.005008 -0.001403 -0.000021 0.007349 27 C 0.000363 -0.000255 -0.000037 0.000419 0.000021 -0.000033 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022165 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368480 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029543 0.000862 0.000081 0.000023 0.000043 0.000538 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000389 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000067 0.002800 -0.000115 -0.000060 -0.000015 35 H 0.000005 0.000136 0.000205 0.004834 -0.003393 -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 -0.004028 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493066 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.533862 -0.022116 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022116 0.533704 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553757 -0.027053 -0.027094 47 H 0.000000 -0.000007 0.000001 -0.027053 0.548224 -0.026073 48 H -0.000001 -0.000004 -0.000002 -0.027094 -0.026073 0.554909 Mulliken charges: 1 1 S 0.333280 2 F -0.336989 3 F -0.336889 4 O -0.625211 5 N -0.270148 6 N -0.303943 7 N -0.527044 8 N -0.547233 9 N -0.532955 10 C 0.186459 11 C 0.249335 12 C -0.089349 13 C 0.299714 14 C -0.147378 15 C -0.371453 16 C 0.073709 17 C -0.416241 18 C 0.307706 19 C 0.273750 20 C 0.071282 21 C -0.163636 22 C -0.137807 23 C 0.056732 24 C -0.133561 25 C -0.149461 26 C -0.032670 27 C -0.218486 28 C 0.420194 29 C -0.215207 30 C -0.207904 31 C 0.369214 32 H 0.170442 33 H 0.192401 34 H 0.363510 35 H 0.151276 36 H 0.215307 37 H 0.161423 38 H 0.186319 39 H 0.185565 40 H 0.165603 41 H 0.185505 42 H 0.185456 43 H 0.189079 44 H 0.168747 45 H 0.168066 46 H 0.143471 47 H 0.148172 48 H 0.141852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333280 2 F -0.336989 3 F -0.336889 4 O -0.261701 5 N -0.270148 6 N -0.303943 7 N -0.527044 8 N -0.547233 9 N -0.532955 10 C 0.356901 11 C 0.441736 12 C 0.247464 13 C 0.299714 14 C 0.003897 15 C 0.062042 16 C 0.073709 17 C -0.200934 18 C 0.307706 19 C 0.273750 20 C 0.071282 21 C -0.002214 22 C 0.048511 23 C 0.056732 24 C 0.052004 25 C 0.016142 26 C -0.032670 27 C -0.032981 28 C 0.420194 29 C -0.029751 30 C -0.018826 31 C 0.369214 Electronic spatial extent (au): = 100247.2859 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9144 Y= 0.8701 Z= -2.2115 Tot= 11.1701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0065 YY= -196.4235 ZZ= -226.3537 XY= -87.1532 XZ= -84.0281 YZ= 8.4776 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9214 YY= 9.5044 ZZ= -20.4258 XY= -87.1532 XZ= -84.0281 YZ= 8.4776 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.5561 YYY= -5165.0750 ZZZ= -3881.7143 XYY= -902.4482 XXY= -1609.0300 XXZ= -1176.8491 XZZ= -950.5593 YZZ= -1419.6551 YYZ= -1034.6042 XYZ= -506.8916 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.3404 YYYY= -95806.8498 ZZZZ= -59252.4631 XXXY= -1854.3483 XXXZ= -2384.1867 YYYX= -10620.9190 YYYZ= -25185.2413 ZZZX= -11776.7037 ZZZY= -22554.3924 XXYY= -15343.0583 XXZZ= -10535.7499 YYZZ= -20226.4267 XXYZ= -8045.2836 YYXZ= -4414.2554 ZZXY= -4956.3966 N-N= 3.124854254900D+03 E-N=-1.045193312363D+04 KE= 1.783675513512D+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=acetonitrile)\\gaussian input\\0,1\S,-2.891 6321183,8.1166521126,6.7335762651\F,-1.7912291577,10.947922426,2.99525 75875\F,2.3988766346,9.3324942974,-0.0537034166\O,1.1851829916,8.32235 39415,4.4732410021\N,1.0856333419,11.2916495422,4.9527178347\N,2.37826 04221,11.0609469068,5.3024548406\N,2.1976904262,12.987430588,4.1026876 779\N,-0.4650598969,7.3056627664,6.5281520792\N,3.5457515211,3.9638350 86,12.0954294663\C,2.9925539237,12.1093106857,4.7695975204\C,1.0040270 486,12.4317017718,4.2358972707\C,0.042839286,10.3261160386,5.220622031 5\C,0.0573475712,9.1333341532,4.2283868336\C,-1.2574213323,8.306309564 5,4.4087675687\C,-1.2707989886,7.0832699741,3.4929103449\C,-1.41426963 64,7.8839867714,5.8398888225\C,-2.1588384007,7.3876033001,8.0986085361 \C,-0.8637485947,7.0200278761,7.8169876512\C,2.7935058439,4.485130814, 11.3676089796\C,0.0712027661,6.371775966,8.7376975199\C,-0.2396461968, 6.2120900789,10.0978720682\C,0.6459412913,5.5941804886,10.9626135978\C ,1.8774383496,5.1197186259,10.4817127214\C,2.2010565314,5.2762370212,9 .1252361584\C,1.3055481433,5.8950590433,8.2691783011\C,0.1760604541,9. 6332193708,2.7984453203\C,1.2490502035,9.2442255856,1.995019108\C,1.35 17828637,9.7261500735,0.6988927472\C,0.4216688423,10.5955988078,0.1497 946199\C,-0.6492960771,10.9959774288,0.9418770355\C,-0.7495863564,10.5 127299258,2.2361081105\H,4.0599840202,12.2457542071,4.8775385159\H,0.0 647168157,12.8114947959,3.856734462\H,1.0180172729,7.8721660957,5.3210 477148\H,-2.0980654898,8.957472176,4.1497054275\H,-2.7165124528,7.2582 442513,9.0149345974\H,-1.181063363,6.584271881,10.4893909628\H,0.39619 8995,5.4784956393,12.0117808493\H,3.151514021,4.9098543275,8.752123629 4\H,1.553876572,6.0106107397,7.2198100748\H,1.9978490934,8.5689148315, 2.3889580023\H,0.5369430304,10.9508900438,-0.8675298394\H,-1.403167901 5,11.6804535899,0.5702471525\H,-0.911717826,10.8543704683,5.1777310639 \H,0.1816354439,9.9485215319,6.2363712406\H,-0.4101907647,6.4433046878 ,3.7015320029\H,-2.1814057901,6.4989623973,3.6423848837\H,-1.227862376 8,7.3865263033,2.4436620556\\Version=ES64L-G16RevA.03\HF=-1795.2895951 \RMSD=7.879e-09\RMSF=1.168e-06\Dipole=-4.2940369,0.3423042,-0.8700564\ Quadrupole=8.1197967,7.0662989,-15.1860956,-64.7963043,-62.4728696,6.3 028813\PG=C01 [X(C22H17F2N5O1S1)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 12 hours 16 minutes 15.8 seconds. Elapsed time: 0 days 3 hours 4 minutes 29.2 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 02:23:35 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-3907.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.8916321183,8.1166521126,6.7335762651 F,0,-1.7912291577,10.947922426,2.9952575875 F,0,2.3988766346,9.3324942974,-0.0537034166 O,0,1.1851829916,8.3223539415,4.4732410021 N,0,1.0856333419,11.2916495422,4.9527178347 N,0,2.3782604221,11.0609469068,5.3024548406 N,0,2.1976904262,12.987430588,4.1026876779 N,0,-0.4650598969,7.3056627664,6.5281520792 N,0,3.5457515211,3.963835086,12.0954294663 C,0,2.9925539237,12.1093106857,4.7695975204 C,0,1.0040270486,12.4317017718,4.2358972707 C,0,0.042839286,10.3261160386,5.2206220315 C,0,0.0573475712,9.1333341532,4.2283868336 C,0,-1.2574213323,8.3063095645,4.4087675687 C,0,-1.2707989886,7.0832699741,3.4929103449 C,0,-1.4142696364,7.8839867714,5.8398888225 C,0,-2.1588384007,7.3876033001,8.0986085361 C,0,-0.8637485947,7.0200278761,7.8169876512 C,0,2.7935058439,4.485130814,11.3676089796 C,0,0.0712027661,6.371775966,8.7376975199 C,0,-0.2396461968,6.2120900789,10.0978720682 C,0,0.6459412913,5.5941804886,10.9626135978 C,0,1.8774383496,5.1197186259,10.4817127214 C,0,2.2010565314,5.2762370212,9.1252361584 C,0,1.3055481433,5.8950590433,8.2691783011 C,0,0.1760604541,9.6332193708,2.7984453203 C,0,1.2490502035,9.2442255856,1.995019108 C,0,1.3517828637,9.7261500735,0.6988927472 C,0,0.4216688423,10.5955988078,0.1497946199 C,0,-0.6492960771,10.9959774288,0.9418770355 C,0,-0.7495863564,10.5127299258,2.2361081105 H,0,4.0599840202,12.2457542071,4.8775385159 H,0,0.0647168157,12.8114947959,3.856734462 H,0,1.0180172729,7.8721660957,5.3210477148 H,0,-2.0980654898,8.957472176,4.1497054275 H,0,-2.7165124528,7.2582442513,9.0149345974 H,0,-1.181063363,6.584271881,10.4893909628 H,0,0.396198995,5.4784956393,12.0117808493 H,0,3.151514021,4.9098543275,8.7521236294 H,0,1.553876572,6.0106107397,7.2198100748 H,0,1.9978490934,8.5689148315,2.3889580023 H,0,0.5369430304,10.9508900438,-0.8675298394 H,0,-1.4031679015,11.6804535899,0.5702471525 H,0,-0.911717826,10.8543704683,5.1777310639 H,0,0.1816354439,9.9485215319,6.2363712406 H,0,-0.4101907647,6.4433046878,3.7015320029 H,0,-2.1814057901,6.4989623973,3.6423848837 H,0,-1.2278623768,7.3865263033,2.4436620556 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) 1.7123 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3604 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3482 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) 1.3492 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) 1.3957 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) 89.3793 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2305 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7402 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6617 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.2415 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7075 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9333 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9471 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.8969 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1022 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9983 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7177 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.371 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9022 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8324 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.4643 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.1422 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.793 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1278 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3497 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7824 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3762 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8605 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9626 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4654 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3806 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1956 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.2921 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6888 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2126 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1245 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2377 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3339 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.6997 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6681 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.495 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3525 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2126 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8722 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.7067 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4204 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7041 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4105 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8785 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.095 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6699 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2337 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2153 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.145 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6397 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9644 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1566 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8758 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.875 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3222 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8021 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1115 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1883 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.885 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7915 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3234 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9355 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.217 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8465 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6698 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3348 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9821 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8774 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7444 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3781 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5439 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8813 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5747 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1304 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3957 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4734 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1707 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4686 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.36 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 118.9952 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7256 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2634 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9883 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0061 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0183 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7389 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.266 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8593 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.7784 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.3522 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.4022 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5856 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2606 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7171 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6862 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8601 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1708 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -76.8475 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.7239 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.9557 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.5659 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -26.8627 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -143.6309 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2934 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1339 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1132 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.5285 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4909 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.402 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2988 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9828 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5151 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8907 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.3339 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.6796 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.2617 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.1229 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.1364 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.2815 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -49.9055 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 71.081 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.5011 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.0773 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.503 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.5827 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.6997 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.1195 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.7948 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.8308 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.589 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.6747 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.3031 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.3291 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.6818 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -57.9504 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.7441 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.6237 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.5524 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6636 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3604 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.0737 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0375 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0135 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.1986 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.6902 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2858 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6499 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6561 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.1948 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4992 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0739 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2321 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4946 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9425 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5365 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0264 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2018 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.8022 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2574 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.7386 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7628 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.8857 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2332 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.1183 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.8406 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.1909 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.1555 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8052 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1566 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8519 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.203 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4923 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8921 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0007 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.1952 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6962 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9684 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1434 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0771 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9653 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0027 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6502 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8849 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2374 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.0385 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8353 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3354 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.5385 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4948 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.0101 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1851 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3302 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.975 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0714 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.152 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.8016 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7351 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0131 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2183 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9666 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2274 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4815 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9729 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.264 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4856 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0474 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2296 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7625 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 -2.891632 8.116652 6.733576 2 9 0 -1.791229 10.947922 2.995258 3 9 0 2.398877 9.332494 -0.053703 4 8 0 1.185183 8.322354 4.473241 5 7 0 1.085633 11.291650 4.952718 6 7 0 2.378260 11.060947 5.302455 7 7 0 2.197690 12.987431 4.102688 8 7 0 -0.465060 7.305663 6.528152 9 7 0 3.545752 3.963835 12.095429 10 6 0 2.992554 12.109311 4.769598 11 6 0 1.004027 12.431702 4.235897 12 6 0 0.042839 10.326116 5.220622 13 6 0 0.057348 9.133334 4.228387 14 6 0 -1.257421 8.306310 4.408768 15 6 0 -1.270799 7.083270 3.492910 16 6 0 -1.414270 7.883987 5.839889 17 6 0 -2.158838 7.387603 8.098609 18 6 0 -0.863749 7.020028 7.816988 19 6 0 2.793506 4.485131 11.367609 20 6 0 0.071203 6.371776 8.737698 21 6 0 -0.239646 6.212090 10.097872 22 6 0 0.645941 5.594180 10.962614 23 6 0 1.877438 5.119719 10.481713 24 6 0 2.201057 5.276237 9.125236 25 6 0 1.305548 5.895059 8.269178 26 6 0 0.176060 9.633219 2.798445 27 6 0 1.249050 9.244226 1.995019 28 6 0 1.351783 9.726150 0.698893 29 6 0 0.421669 10.595599 0.149795 30 6 0 -0.649296 10.995977 0.941877 31 6 0 -0.749586 10.512730 2.236108 32 1 0 4.059984 12.245754 4.877539 33 1 0 0.064717 12.811495 3.856734 34 1 0 1.018017 7.872166 5.321048 35 1 0 -2.098065 8.957472 4.149705 36 1 0 -2.716512 7.258244 9.014935 37 1 0 -1.181063 6.584272 10.489391 38 1 0 0.396199 5.478496 12.011781 39 1 0 3.151514 4.909854 8.752124 40 1 0 1.553877 6.010611 7.219810 41 1 0 1.997849 8.568915 2.388958 42 1 0 0.536943 10.950890 -0.867530 43 1 0 -1.403168 11.680454 0.570247 44 1 0 -0.911718 10.854370 5.177731 45 1 0 0.181635 9.948522 6.236371 46 1 0 -0.410191 6.443305 3.701532 47 1 0 -2.181406 6.498962 3.642385 48 1 0 -1.227862 7.386526 2.443662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816846 0.000000 3 F 8.691083 5.427961 0.000000 4 O 4.666032 4.235218 4.794441 0.000000 5 N 5.391726 3.496589 5.534180 3.009406 0.000000 6 N 6.203930 4.766611 5.628180 3.100149 1.358832 7 N 7.519791 4.614919 5.538467 4.788050 2.198840 8 N 2.566740 5.244628 7.458619 2.824822 4.557931 9 N 9.350683 12.652034 13.331889 9.092124 10.524608 10 C 7.377139 5.232751 5.597088 4.206597 2.082894 11 C 6.327260 3.399154 5.472784 4.120181 1.349152 12 C 3.972642 2.950033 5.861459 2.424580 1.446184 13 C 4.000762 2.868898 4.884539 1.410551 2.498070 14 C 2.848043 3.043202 5.859626 2.443508 3.833803 15 C 3.767877 3.931163 5.577096 2.920312 5.039273 16 C 1.742243 4.197824 7.167474 2.969351 4.318420 17 C 1.712253 6.233394 9.540207 5.019913 5.972002 18 C 2.547288 6.287898 8.828364 4.132168 5.500080 19 C 8.184314 11.527521 12.413664 8.052533 9.507700 20 C 3.979885 7.575314 9.564133 4.819885 6.289698 21 C 4.688163 8.676558 10.943181 6.174126 7.350572 22 C 6.063171 9.903591 11.764651 7.060147 8.292969 23 C 6.765661 10.172222 11.358449 6.843816 8.324030 24 C 6.302656 9.256511 10.037195 5.652600 7.405354 25 C 4.990979 7.933202 9.070925 4.507260 6.338017 26 C 5.214976 2.374323 3.628512 2.354068 2.866811 27 C 6.393011 3.625791 2.350990 2.644903 3.600921 28 C 7.550792 4.079773 1.348247 4.030397 4.540556 29 C 7.776202 3.621838 2.355036 4.943964 4.898307 30 C 6.845609 2.350041 3.612439 4.794174 4.379982 31 C 5.527818 1.360412 4.068048 3.680468 3.369676 32 H 8.295742 6.282041 5.963515 4.880677 3.124537 33 H 6.249621 2.767595 5.730905 4.667752 2.133865 34 H 4.164177 4.770895 5.738230 0.974366 3.439928 35 H 2.830745 2.321377 6.166991 3.359728 4.028542 36 H 2.443794 7.120842 10.616493 6.081327 6.872138 37 H 4.402315 8.693433 11.468458 6.694334 7.612626 38 H 6.754935 10.770198 12.823414 8.095654 9.170521 39 H 7.132861 9.696932 9.882753 5.815535 7.709128 40 H 4.943115 7.308462 8.040705 3.608841 5.766136 41 H 6.556468 4.514908 2.590458 2.250656 3.849453 42 H 8.807091 4.510158 2.597752 5.987758 5.855977 43 H 7.273433 2.562785 4.511959 5.762791 5.054834 44 H 3.719653 2.354885 6.375269 3.362203 2.057002 45 H 3.612192 3.923750 6.697812 2.600030 2.066149 46 H 4.260391 4.764207 5.508182 2.582940 5.225840 47 H 3.560450 4.512677 6.532148 3.917780 5.946458 48 H 4.658817 3.647627 4.814235 3.289035 5.186291 6 7 8 9 10 6 N 0.000000 7 N 2.276705 0.000000 8 N 4.867131 6.727228 0.000000 9 N 9.893257 12.129570 7.632103 0.000000 10 C 1.326786 1.359291 6.174353 10.969167 0.000000 11 C 2.214731 1.323409 5.804216 11.829513 2.083989 12 C 2.449666 3.602188 3.330275 10.000599 3.476208 13 C 3.202491 4.410321 2.983658 10.039076 4.214829 14 C 4.648106 5.826180 2.474050 10.050489 5.714482 15 C 5.693154 6.874690 3.148232 10.340859 6.713210 16 C 4.976464 6.489165 1.307350 8.893885 6.198305 17 C 6.472804 8.142775 2.311262 7.761386 7.740393 18 C 5.758691 7.666703 1.378999 6.862148 7.075200 19 C 8.955439 11.199249 6.480277 1.169335 10.084716 20 C 6.253937 8.352973 2.458010 5.398614 7.563029 21 C 7.304853 9.369530 3.740269 4.834679 8.579909 22 C 8.057534 10.204247 4.881388 3.514285 9.290154 23 C 7.897704 10.133875 5.088840 2.592955 9.095391 24 C 6.935988 9.202636 4.239291 3.514634 8.141803 25 C 6.052979 8.273892 2.855876 4.836149 7.328709 26 C 3.627417 4.127804 4.442890 11.398713 4.236638 27 C 3.938873 4.399292 5.219722 11.626506 4.352793 28 C 4.901849 4.789293 6.568100 12.957578 4.994219 29 C 5.531248 4.949795 7.231418 14.015647 5.499396 30 C 5.308951 4.697014 6.697674 13.836589 5.399447 31 C 4.414346 4.277231 5.365433 12.591432 4.792833 32 H 2.100599 2.149096 6.899641 10.997844 1.081515 33 H 3.241452 2.154303 6.142583 12.580731 3.146206 34 H 3.466833 5.389059 1.994378 8.219291 4.707046 35 H 5.078477 5.890356 3.324483 10.950964 6.019365 36 H 7.362049 9.005728 3.354903 7.717417 8.610991 37 H 7.720992 9.654346 4.089557 5.638158 8.981156 38 H 8.950273 11.053652 5.843842 3.495837 10.156672 39 H 7.094651 9.368792 4.874993 3.496866 8.229092 40 H 5.464591 7.668570 2.496328 5.650533 6.728111 41 H 3.852713 4.743426 4.979423 10.854416 4.380786 42 H 6.439819 5.622156 8.305890 15.030309 6.256930 43 H 6.089070 5.210807 7.450871 14.726433 6.094328 44 H 3.298816 3.920980 3.823149 10.733269 4.121260 45 H 2.633411 4.225169 2.736431 9.025647 3.836886 46 H 5.626814 7.056030 2.955749 9.604934 6.695003 47 H 6.660187 7.841466 3.453152 10.520512 7.714692 48 H 5.888819 6.771773 4.155895 11.298620 6.747339 11 12 13 14 15 11 C 0.000000 12 C 2.515364 0.000000 13 C 3.431543 1.551602 0.000000 14 C 4.707748 2.535627 1.563689 0.000000 15 C 5.859401 3.902138 2.551012 1.528005 0.000000 16 C 5.394688 2.910439 2.514650 1.500355 2.483956 17 C 7.096984 4.665303 4.789329 3.907877 4.700392 18 C 6.752704 4.300376 4.265271 3.664077 4.343654 19 C 10.826428 8.914523 8.947673 8.912738 9.234705 20 C 7.606515 5.292205 5.287748 4.924154 5.460310 21 C 8.636726 6.386907 6.562982 6.147156 6.741495 22 C 9.598366 7.464946 7.630325 7.343795 7.854155 23 C 9.655991 7.625707 7.650224 7.540714 7.912666 24 C 8.748668 6.738337 6.591799 6.586918 6.858735 25 C 7.686740 5.524708 5.326577 5.223573 5.555371 26 C 3.253199 2.522854 1.519444 2.531541 3.012960 27 C 3.904046 3.609702 2.533848 3.603924 3.641847 28 C 4.466693 4.745453 3.805827 4.752585 4.655028 29 C 4.517372 5.092094 4.348087 5.118500 5.135886 30 C 3.955420 4.385821 3.843167 4.429837 4.712040 31 C 3.279751 3.093556 2.554026 3.137935 3.689500 32 H 3.128123 4.465442 5.111717 6.634287 7.548886 33 H 1.081809 2.835097 3.696897 4.727524 5.893092 34 H 4.686909 2.642523 1.925445 2.489650 3.033665 35 H 4.658399 2.757448 2.164006 1.094444 2.151368 36 H 7.965317 5.605592 5.841344 4.944104 5.710819 37 H 8.835906 6.577177 6.872522 6.320224 7.014827 38 H 10.448966 8.351295 8.605457 8.278696 8.827533 39 H 9.032507 7.174347 6.919237 7.059700 7.206935 40 H 7.101865 4.990348 4.575982 4.590816 4.797830 41 H 4.395451 3.863695 2.732693 3.839971 3.756316 42 H 5.334411 6.140039 5.431564 6.168700 6.102447 43 H 4.449264 5.054815 4.690726 5.112761 5.449181 44 H 2.654261 1.091820 2.191417 2.683921 4.145933 45 H 3.293085 1.092515 2.170709 2.847434 4.224430 46 H 6.176282 4.193935 2.780724 2.165357 1.092577 47 H 6.759929 4.699490 3.506470 2.169699 1.092228 48 H 5.800623 4.238794 2.808620 2.169911 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429525 0.000000 18 C 2.226751 1.375383 0.000000 19 C 7.733905 6.605787 5.692813 0.000000 20 C 3.590363 2.532474 1.463582 4.229279 0.000000 21 C 4.722859 3.010346 2.498940 3.714112 1.404351 22 C 5.977457 4.391546 3.769240 2.450724 2.425949 23 C 6.326377 5.207112 4.269197 1.423620 2.805659 24 C 5.537549 4.951819 3.761031 2.450527 2.426246 25 C 4.153876 3.776077 2.485132 3.715130 1.403701 26 C 3.852187 6.211785 5.752890 10.333654 6.776631 27 C 4.870990 7.232880 6.580752 10.624489 7.423072 28 C 6.121638 8.517573 7.930886 11.973652 8.804209 29 C 6.565111 8.951754 8.557035 12.992413 9.576825 30 C 5.853220 8.155850 7.944892 12.764791 9.092699 31 C 4.509915 6.791268 6.584696 11.500859 7.751894 32 H 7.065309 8.523537 7.758332 10.195698 8.081759 33 H 5.513677 7.235765 7.077199 11.540705 8.080459 34 H 2.487037 4.247594 3.239892 7.154388 3.849821 35 H 2.115814 4.249943 4.327377 9.799359 5.695720 36 H 3.488310 1.080457 2.219134 6.601934 2.938374 37 H 4.833375 2.705037 2.726227 4.579832 2.163736 38 H 6.867054 5.048349 4.643283 2.673726 3.409281 39 H 6.178427 5.896284 4.631376 2.673822 3.409654 40 H 3.771420 4.056186 2.687091 4.589990 2.152381 41 H 4.901082 7.160563 6.328609 9.895784 6.988983 42 H 7.629062 10.017779 9.635064 14.021296 10.651084 43 H 6.494798 8.699185 8.632832 13.637000 9.852059 44 H 3.084508 4.701628 4.655122 9.623434 5.808024 45 H 2.639397 3.937518 3.488159 7.937261 4.365998 46 H 2.767004 4.825324 4.180347 8.536208 5.059626 47 H 2.708471 4.544020 4.408519 9.406612 5.572489 48 H 3.437524 5.731068 5.398104 10.209130 6.506318 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413018 1.404623 0.000000 24 C 2.789063 2.428050 1.403302 0.000000 25 C 2.415006 2.789301 2.413197 1.384814 0.000000 26 C 8.072086 9.120760 9.071878 7.944318 6.721496 27 C 8.778741 9.700738 9.456765 8.215306 7.112326 28 C 10.159827 11.086720 10.825853 9.566936 8.484611 29 C 10.891131 11.915601 11.783593 10.583968 9.423413 30 C 10.338551 11.457409 11.485786 10.383030 9.139482 31 C 8.975682 10.113927 10.196854 9.142606 7.870476 32 H 9.063322 9.639879 9.324734 8.370945 7.708532 33 H 9.088266 10.144997 10.312115 9.439341 8.297373 34 H 5.211106 6.095484 5.911602 4.755027 3.561334 35 H 6.809665 8.078182 8.404005 7.535904 6.158979 36 H 2.898630 4.227133 5.275331 5.303113 4.311774 37 H 1.085391 2.131236 3.391078 3.874353 3.404056 38 H 2.146044 1.084669 2.159606 3.410361 3.873953 39 H 3.873864 3.410640 2.158423 1.084813 2.147430 40 H 3.397140 3.873802 3.396821 2.142147 1.084524 41 H 8.365905 9.175199 8.797962 7.500698 6.496597 42 H 11.970771 12.986859 12.829840 11.611474 10.470512 43 H 11.046828 12.216499 12.330562 11.277955 10.004073 44 H 6.797811 7.972501 8.294447 7.509177 6.250447 45 H 5.389767 6.443076 6.649512 5.852678 4.671835 46 H 6.402789 7.386456 7.277086 6.131658 4.909962 47 H 6.747299 7.899258 8.071737 7.124794 5.825012 48 H 7.806587 8.904840 8.910195 7.800913 6.525280 26 27 28 29 30 26 C 0.000000 27 C 1.395750 0.000000 28 C 2.408128 1.386632 0.000000 29 C 2.828754 2.432205 1.386565 0.000000 30 C 2.446460 2.789527 2.382398 1.390922 0.000000 31 C 1.395200 2.379449 2.719833 2.394036 1.385143 32 H 5.121799 5.021896 5.580667 6.189662 6.263281 33 H 3.351687 4.194525 4.598680 4.333476 3.507465 34 H 3.189627 3.605328 4.991290 5.874911 5.631631 35 H 2.730236 3.991000 4.939679 5.003180 4.067505 36 H 7.256185 8.303555 9.581134 9.978819 9.133361 37 H 8.383824 9.226872 10.589644 11.205657 10.530952 38 H 10.109191 10.735157 12.121763 12.918673 12.412834 39 H 8.161482 8.250128 9.554594 10.666762 10.605989 40 H 5.879637 6.152042 7.507892 8.502301 8.313862 41 H 2.149264 1.082558 2.147770 3.406706 3.871957 42 H 3.912271 3.407930 2.148868 1.083729 2.164059 43 H 3.413209 3.872911 3.380178 2.164190 1.083946 44 H 2.887122 4.170269 5.143570 5.208169 4.246337 45 H 3.452359 4.429952 5.664129 6.125581 5.460703 46 H 3.366721 3.675653 4.785130 5.527058 5.329137 47 H 4.011664 4.692367 5.618034 5.979683 5.464728 48 H 2.672920 3.128486 3.895206 4.275620 3.951991 31 32 33 34 35 31 C 0.000000 32 H 5.754346 0.000000 33 H 2.928112 4.162243 0.000000 34 H 4.428753 5.345890 5.239271 0.000000 35 H 2.810530 7.018840 4.429103 3.501415 0.000000 36 H 7.772578 9.376258 8.073466 5.288517 5.190405 37 H 9.150718 9.540118 9.182723 5.762499 6.831148 38 H 11.055321 10.493642 10.972126 7.133178 8.951920 39 H 9.437651 8.345847 9.794339 5.009928 8.069916 40 H 7.100162 7.116447 7.731746 2.712532 5.607693 41 H 3.369003 4.895363 4.887827 3.169019 4.475235 42 H 3.388172 6.862529 5.099365 6.928814 6.007465 43 H 2.136783 6.979853 3.772922 6.552503 4.550828 44 H 2.965830 5.171449 2.555150 3.554991 2.462211 45 H 4.145794 4.708003 3.724642 2.418389 3.245518 46 H 4.338534 7.418482 6.387759 2.589257 3.061179 47 H 4.487544 8.573574 6.703662 3.865217 2.511691 48 H 3.169381 7.582689 5.753070 3.682278 2.477036 36 37 38 39 40 36 H 0.000000 37 H 2.232905 0.000000 38 H 4.673068 2.455233 0.000000 39 H 6.325958 4.959133 4.305866 0.000000 40 H 4.797425 4.301063 4.958462 2.472265 0.000000 41 H 8.236906 8.925318 10.233020 7.430312 5.484447 42 H 11.040096 12.288147 13.994411 11.656236 9.531295 43 H 9.622555 11.153915 13.138139 11.555485 9.225395 44 H 5.559994 6.820559 8.792890 8.038869 5.806139 45 H 4.832936 5.591359 7.306335 6.366895 4.284547 46 H 5.849401 6.832946 8.404841 6.367550 4.052538 47 H 5.452260 6.920221 8.816586 7.554782 5.195074 48 H 6.739003 8.085763 9.890756 8.069048 5.695859 41 42 43 44 45 41 H 0.000000 42 H 4.291010 0.000000 43 H 4.955431 2.522597 0.000000 44 H 4.633157 6.217163 4.706681 0.000000 45 H 4.472643 7.183063 6.133201 1.771074 0.000000 46 H 3.469831 6.487813 6.182126 4.678482 4.366029 47 H 4.829281 6.895536 6.073840 4.789465 4.920588 48 H 3.436022 5.175251 4.688094 4.427304 4.789065 46 47 48 46 H 0.000000 47 H 1.773076 0.000000 48 H 1.772143 1.770297 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): 0.2417265 0.0696943 0.0646244 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 3124.8542549005 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-3907.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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2632 41. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1105 591. Error on total polarization charges = 0.01012 SCF Done: E(RM06L) = -1795.28959507 A.U. after 1 cycles NFock= 1 Conv=0.72D-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 0.13572990D+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= 35.6880, EpsInf= 1.8069) 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= 35.6880, EpsInf= 1.8069) 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 2.04D+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= 2.06D-02 7.22D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.96D-05 4.37D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.50D-08 1.50D-05. 27 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.31D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.69D-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 382.43 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 -- -88.59025 -24.54339 -24.53197 -18.99216 -14.28341 Alpha occ. eigenvalues -- -14.21771 -14.21200 -14.19776 -14.18798 -10.15727 Alpha occ. eigenvalues -- -10.15426 -10.15278 -10.14556 -10.13006 -10.12043 Alpha occ. eigenvalues -- -10.11820 -10.11458 -10.11391 -10.11018 -10.10742 Alpha occ. eigenvalues -- -10.10254 -10.09909 -10.09434 -10.09376 -10.09331 Alpha occ. eigenvalues -- -10.08696 -10.08555 -10.08411 -10.08319 -10.07989 Alpha occ. eigenvalues -- -10.06420 -7.94435 -5.85581 -5.85162 -5.84778 Alpha occ. eigenvalues -- -1.21357 -1.20537 -1.04635 -1.01399 -0.94990 Alpha occ. eigenvalues -- -0.87714 -0.87364 -0.84616 -0.84520 -0.81461 Alpha occ. eigenvalues -- -0.79561 -0.78285 -0.76998 -0.74654 -0.73590 Alpha occ. eigenvalues -- -0.72594 -0.70912 -0.70064 -0.64268 -0.63219 Alpha occ. eigenvalues -- -0.61394 -0.59950 -0.59602 -0.59065 -0.57414 Alpha occ. eigenvalues -- -0.56205 -0.55850 -0.53059 -0.52710 -0.51037 Alpha occ. eigenvalues -- -0.50507 -0.49989 -0.49028 -0.48187 -0.46717 Alpha occ. eigenvalues -- -0.45563 -0.44796 -0.43945 -0.43710 -0.42984 Alpha occ. eigenvalues -- -0.42741 -0.42159 -0.41776 -0.41106 -0.40570 Alpha occ. eigenvalues -- -0.40420 -0.40262 -0.39696 -0.39302 -0.38944 Alpha occ. eigenvalues -- -0.38111 -0.37844 -0.37647 -0.37255 -0.35433 Alpha occ. eigenvalues -- -0.35119 -0.34890 -0.34386 -0.33793 -0.33508 Alpha occ. eigenvalues -- -0.33048 -0.32853 -0.32603 -0.31577 -0.31199 Alpha occ. eigenvalues -- -0.30795 -0.30394 -0.28460 -0.27636 -0.26784 Alpha occ. eigenvalues -- -0.26347 -0.25958 -0.25400 -0.25191 -0.24862 Alpha occ. eigenvalues -- -0.23564 -0.22250 -0.21573 Alpha virt. eigenvalues -- -0.09098 -0.06233 -0.04779 -0.04345 -0.02837 Alpha virt. eigenvalues -- -0.02364 -0.01190 0.00057 0.00082 0.01868 Alpha virt. eigenvalues -- 0.05945 0.06809 0.07310 0.08351 0.08980 Alpha virt. eigenvalues -- 0.09701 0.10599 0.11150 0.11352 0.11723 Alpha virt. eigenvalues -- 0.12674 0.12754 0.13051 0.13965 0.14558 Alpha virt. eigenvalues -- 0.14827 0.15013 0.15357 0.15927 0.16110 Alpha virt. eigenvalues -- 0.17052 0.17268 0.17544 0.18444 0.19417 Alpha virt. eigenvalues -- 0.20372 0.20409 0.20922 0.21501 0.22033 Alpha virt. eigenvalues -- 0.22981 0.23871 0.24658 0.24939 0.25891 Alpha virt. eigenvalues -- 0.26699 0.28136 0.28476 0.28608 0.30414 Alpha virt. eigenvalues -- 0.31136 0.31324 0.32180 0.33389 0.34587 Alpha virt. eigenvalues -- 0.36268 0.36960 0.38103 0.38272 0.39067 Alpha virt. eigenvalues -- 0.40475 0.41933 0.43596 0.43713 0.46794 Alpha virt. eigenvalues -- 0.47358 0.48227 0.49018 0.49562 0.50208 Alpha virt. eigenvalues -- 0.50231 0.51024 0.51677 0.51999 0.52876 Alpha virt. eigenvalues -- 0.53303 0.53847 0.54042 0.54548 0.54931 Alpha virt. eigenvalues -- 0.55383 0.55909 0.55963 0.56525 0.57069 Alpha virt. eigenvalues -- 0.57328 0.57609 0.58149 0.58324 0.58661 Alpha virt. eigenvalues -- 0.59003 0.59385 0.60102 0.60583 0.60909 Alpha virt. eigenvalues -- 0.61672 0.61831 0.62913 0.63843 0.64038 Alpha virt. eigenvalues -- 0.64242 0.64818 0.64949 0.65663 0.67567 Alpha virt. eigenvalues -- 0.67864 0.68407 0.69277 0.69909 0.70887 Alpha virt. eigenvalues -- 0.71320 0.71876 0.73034 0.73880 0.74243 Alpha virt. eigenvalues -- 0.75111 0.75483 0.76225 0.76389 0.77164 Alpha virt. eigenvalues -- 0.77348 0.77940 0.78280 0.78674 0.79548 Alpha virt. eigenvalues -- 0.79767 0.79999 0.80291 0.80627 0.81584 Alpha virt. eigenvalues -- 0.82376 0.82587 0.83070 0.83875 0.84292 Alpha virt. eigenvalues -- 0.84473 0.84815 0.85189 0.86153 0.86539 Alpha virt. eigenvalues -- 0.86860 0.87351 0.87689 0.87952 0.89070 Alpha virt. eigenvalues -- 0.90843 0.91306 0.92032 0.92810 0.93469 Alpha virt. eigenvalues -- 0.93910 0.94831 0.95232 0.96663 0.98052 Alpha virt. eigenvalues -- 0.98819 0.99151 1.00287 1.01147 1.01590 Alpha virt. eigenvalues -- 1.02592 1.04002 1.04385 1.06464 1.09025 Alpha virt. eigenvalues -- 1.09637 1.10136 1.11233 1.11761 1.12330 Alpha virt. eigenvalues -- 1.13264 1.13681 1.15866 1.16491 1.17720 Alpha virt. eigenvalues -- 1.18146 1.18445 1.19560 1.19859 1.20442 Alpha virt. eigenvalues -- 1.21141 1.22027 1.23968 1.25179 1.25668 Alpha virt. eigenvalues -- 1.26325 1.27634 1.27859 1.29048 1.29802 Alpha virt. eigenvalues -- 1.30402 1.31733 1.32034 1.33130 1.33260 Alpha virt. eigenvalues -- 1.33683 1.33778 1.34288 1.34986 1.35197 Alpha virt. eigenvalues -- 1.36118 1.37351 1.37673 1.38815 1.39269 Alpha virt. eigenvalues -- 1.41056 1.41492 1.43130 1.43625 1.45550 Alpha virt. eigenvalues -- 1.45901 1.46444 1.47231 1.48048 1.49057 Alpha virt. eigenvalues -- 1.50640 1.51268 1.51785 1.53730 1.54970 Alpha virt. eigenvalues -- 1.56300 1.57038 1.57961 1.60860 1.61563 Alpha virt. eigenvalues -- 1.62930 1.64211 1.65541 1.66829 1.68250 Alpha virt. eigenvalues -- 1.68958 1.72580 1.72956 1.73543 1.74061 Alpha virt. eigenvalues -- 1.74633 1.75400 1.75870 1.77528 1.77995 Alpha virt. eigenvalues -- 1.78587 1.79413 1.80112 1.81111 1.81303 Alpha virt. eigenvalues -- 1.81734 1.82123 1.82805 1.84350 1.85184 Alpha virt. eigenvalues -- 1.85888 1.86123 1.86422 1.88439 1.88587 Alpha virt. eigenvalues -- 1.90035 1.90323 1.90615 1.91591 1.91679 Alpha virt. eigenvalues -- 1.91866 1.91957 1.92676 1.93416 1.94398 Alpha virt. eigenvalues -- 1.95037 1.95804 1.96155 1.96528 1.97145 Alpha virt. eigenvalues -- 1.97496 1.99830 2.00626 2.01417 2.02889 Alpha virt. eigenvalues -- 2.03732 2.04543 2.04854 2.06179 2.07122 Alpha virt. eigenvalues -- 2.07809 2.08218 2.08438 2.09629 2.10645 Alpha virt. eigenvalues -- 2.10842 2.11260 2.13358 2.14583 2.15130 Alpha virt. eigenvalues -- 2.17517 2.17684 2.20995 2.22214 2.23168 Alpha virt. eigenvalues -- 2.24211 2.24318 2.25229 2.26260 2.26494 Alpha virt. eigenvalues -- 2.27116 2.28227 2.28485 2.29758 2.30116 Alpha virt. eigenvalues -- 2.30432 2.32244 2.32660 2.33399 2.33828 Alpha virt. eigenvalues -- 2.35353 2.36538 2.36639 2.37694 2.38251 Alpha virt. eigenvalues -- 2.39750 2.40166 2.41208 2.41568 2.41705 Alpha virt. eigenvalues -- 2.42522 2.44363 2.45429 2.46772 2.47370 Alpha virt. eigenvalues -- 2.47886 2.49232 2.49856 2.50459 2.52101 Alpha virt. eigenvalues -- 2.52568 2.53533 2.54974 2.55516 2.56581 Alpha virt. eigenvalues -- 2.57019 2.58233 2.58496 2.59815 2.60703 Alpha virt. eigenvalues -- 2.61244 2.61884 2.63143 2.63435 2.63934 Alpha virt. eigenvalues -- 2.66077 2.66350 2.66508 2.67484 2.68117 Alpha virt. eigenvalues -- 2.69252 2.70659 2.71313 2.72237 2.73456 Alpha virt. eigenvalues -- 2.74920 2.75801 2.77145 2.78051 2.79138 Alpha virt. eigenvalues -- 2.80873 2.82000 2.83368 2.83787 2.85127 Alpha virt. eigenvalues -- 2.85563 2.86096 2.87439 2.90051 2.92028 Alpha virt. eigenvalues -- 2.92800 2.94543 2.96141 2.97600 2.98699 Alpha virt. eigenvalues -- 3.01076 3.01639 3.06237 3.07850 3.08977 Alpha virt. eigenvalues -- 3.10462 3.11152 3.11734 3.12758 3.16196 Alpha virt. eigenvalues -- 3.19712 3.22599 3.23409 3.24830 3.26455 Alpha virt. eigenvalues -- 3.30713 3.31039 3.31462 3.34723 3.38050 Alpha virt. eigenvalues -- 3.41065 3.42720 3.44223 3.46530 3.48952 Alpha virt. eigenvalues -- 3.50176 3.51550 3.52001 3.52375 3.54398 Alpha virt. eigenvalues -- 3.57624 3.58223 3.66813 3.81483 3.86260 Alpha virt. eigenvalues -- 3.87404 4.02615 4.12765 4.14178 4.16055 Alpha virt. eigenvalues -- 4.17555 4.18841 4.21379 4.21938 4.22994 Alpha virt. eigenvalues -- 4.26428 4.27305 4.34356 4.35075 4.39419 Alpha virt. eigenvalues -- 4.40853 4.45337 4.49774 4.51197 4.52248 Alpha virt. eigenvalues -- 4.53198 4.57329 4.61265 4.72018 4.73500 Alpha virt. eigenvalues -- 4.76728 4.85930 4.93563 5.00233 5.33343 Alpha virt. eigenvalues -- 5.82674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.315517 -0.000059 0.000000 -0.000378 -0.000036 -0.000000 2 F -0.000059 9.167085 0.000000 0.000018 -0.001058 -0.000005 3 F 0.000000 0.000000 9.149571 0.000000 -0.000000 0.000000 4 O -0.000378 0.000018 0.000000 8.283985 -0.001890 0.003870 5 N -0.000036 -0.001058 -0.000000 -0.001890 6.742769 0.274553 6 N -0.000000 -0.000005 0.000000 0.003870 0.274553 6.833454 7 N 0.000000 0.000018 -0.000000 0.000000 -0.084115 -0.068840 8 N -0.077436 -0.000000 0.000000 -0.014012 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 -0.118249 0.454758 11 C -0.000000 -0.000457 -0.000000 -0.000006 0.370781 -0.105820 12 C 0.000442 -0.000703 0.000000 -0.052925 0.243319 -0.048593 13 C 0.001609 -0.000372 -0.000033 0.212364 -0.047995 -0.001505 14 C -0.059421 -0.006175 0.000000 -0.046788 0.003064 0.000069 15 C 0.001433 -0.000005 -0.000000 -0.003968 -0.000084 0.000000 16 C 0.294772 0.000190 -0.000000 -0.007205 0.000109 -0.000011 17 C 0.306469 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.085473 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 0.000073 -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 -0.054147 0.003263 -0.051148 -0.006192 -0.000338 27 C 0.000002 0.003124 -0.033238 -0.007394 0.000358 0.000361 28 C 0.000000 -0.000093 0.254533 0.000588 -0.000035 -0.000025 29 C 0.000000 0.003049 -0.038736 -0.000006 0.000033 0.000001 30 C -0.000001 -0.041290 0.003168 -0.000065 -0.000029 0.000003 31 C -0.000012 0.244364 0.000137 0.002218 -0.000605 0.000019 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004900 -0.046260 33 H -0.000000 0.003989 -0.000000 -0.000002 -0.043451 0.002817 34 H 0.000839 0.000002 0.000000 0.281114 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-0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003315 -0.003152 0.010582 0.000189 -0.000018 5 N -0.000000 -0.034168 -0.031609 -0.000002 0.000001 0.000000 6 N 0.000000 0.003290 0.001399 -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 0.001983 0.003822 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000028 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002451 0.003274 -0.000000 0.000000 0.000001 12 C 0.000004 0.376728 0.379491 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033186 -0.034976 -0.006823 0.004437 -0.007439 14 C 0.000001 0.000238 -0.005889 -0.034634 -0.030804 -0.031191 15 C 0.000001 -0.000076 -0.000101 0.388505 0.389282 0.385670 16 C -0.000000 0.000854 0.002666 -0.008791 -0.003924 0.005587 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000554 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 0.003499 -0.004130 0.005008 -0.001403 -0.000021 0.007349 27 C 0.000363 -0.000255 -0.000037 0.000419 0.000021 -0.000033 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022165 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368480 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029543 0.000862 0.000081 0.000023 0.000043 0.000538 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000389 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000067 0.002800 -0.000115 -0.000060 -0.000015 35 H 0.000005 0.000136 0.000205 0.004834 -0.003393 -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 -0.004028 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493066 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.533862 -0.022116 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022116 0.533704 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553757 -0.027053 -0.027094 47 H 0.000000 -0.000007 0.000001 -0.027053 0.548224 -0.026073 48 H -0.000001 -0.000004 -0.000002 -0.027094 -0.026073 0.554909 Mulliken charges: 1 1 S 0.333280 2 F -0.336989 3 F -0.336889 4 O -0.625211 5 N -0.270147 6 N -0.303938 7 N -0.527047 8 N -0.547235 9 N -0.532959 10 C 0.186456 11 C 0.249336 12 C -0.089349 13 C 0.299714 14 C -0.147378 15 C -0.371453 16 C 0.073711 17 C -0.416243 18 C 0.307706 19 C 0.273754 20 C 0.071283 21 C -0.163636 22 C -0.137807 23 C 0.056731 24 C -0.133561 25 C -0.149461 26 C -0.032671 27 C -0.218485 28 C 0.420194 29 C -0.215207 30 C -0.207905 31 C 0.369214 32 H 0.170442 33 H 0.192401 34 H 0.363510 35 H 0.151275 36 H 0.215307 37 H 0.161423 38 H 0.186319 39 H 0.185565 40 H 0.165603 41 H 0.185505 42 H 0.185456 43 H 0.189079 44 H 0.168746 45 H 0.168066 46 H 0.143471 47 H 0.148172 48 H 0.141852 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333280 2 F -0.336989 3 F -0.336889 4 O -0.261701 5 N -0.270147 6 N -0.303938 7 N -0.527047 8 N -0.547235 9 N -0.532959 10 C 0.356898 11 C 0.441737 12 C 0.247464 13 C 0.299714 14 C 0.003897 15 C 0.062042 16 C 0.073711 17 C -0.200936 18 C 0.307706 19 C 0.273754 20 C 0.071283 21 C -0.002213 22 C 0.048511 23 C 0.056731 24 C 0.052005 25 C 0.016142 26 C -0.032671 27 C -0.032980 28 C 0.420194 29 C -0.029751 30 C -0.018826 31 C 0.369214 APT charges: 1 1 S -0.178257 2 F -0.674396 3 F -0.693471 4 O -0.931695 5 N -0.299484 6 N -0.313753 7 N -0.630761 8 N -0.746392 9 N -0.654324 10 C 0.303961 11 C 0.386213 12 C 0.317666 13 C 0.687967 14 C 0.013067 15 C 0.014943 16 C 0.492669 17 C -0.049027 18 C 0.139235 19 C 0.581689 20 C 0.412263 21 C -0.215327 22 C 0.118043 23 C -0.218380 24 C 0.136949 25 C -0.229357 26 C -0.011184 27 C -0.154240 28 C 0.737593 29 C -0.099781 30 C -0.034007 31 C 0.552557 32 H 0.048982 33 H 0.098478 34 H 0.526707 35 H -0.004206 36 H 0.119388 37 H 0.043375 38 H 0.045989 39 H 0.044074 40 H 0.075582 41 H 0.126632 42 H 0.066923 43 H 0.068116 44 H 0.016200 45 H -0.014359 46 H 0.015529 47 H -0.017852 48 H -0.020537 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.178257 2 F -0.674396 3 F -0.693471 4 O -0.404988 5 N -0.299484 6 N -0.313753 7 N -0.630761 8 N -0.746392 9 N -0.654324 10 C 0.352943 11 C 0.484691 12 C 0.319508 13 C 0.687967 14 C 0.008862 15 C -0.007917 16 C 0.492669 17 C 0.070361 18 C 0.139235 19 C 0.581689 20 C 0.412263 21 C -0.171953 22 C 0.164032 23 C -0.218380 24 C 0.181023 25 C -0.153775 26 C -0.011184 27 C -0.027607 28 C 0.737593 29 C -0.032859 30 C 0.034109 31 C 0.552557 Electronic spatial extent (au): = 100247.2868 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9144 Y= 0.8700 Z= -2.2115 Tot= 11.1701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0067 YY= -196.4242 ZZ= -226.3541 XY= -87.1535 XZ= -84.0284 YZ= 8.4777 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9216 YY= 9.5041 ZZ= -20.4257 XY= -87.1535 XZ= -84.0284 YZ= 8.4777 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.5566 YYY= -5165.0896 ZZZ= -3881.7206 XYY= -902.4518 XXY= -1609.0313 XXZ= -1176.8506 XZZ= -950.5618 YZZ= -1419.6549 YYZ= -1034.6046 XYZ= -506.8926 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.3429 YYYY= -95807.0939 ZZZZ= -59252.5605 XXXY= -1854.3519 XXXZ= -2384.1915 YYYX= -10620.9736 YYYZ= -25185.2711 ZZZX= -11776.7382 ZZZY= -22554.4030 XXYY= -15343.0730 XXZZ= -10535.7664 YYZZ= -20226.4199 XXYZ= -8045.2920 YYXZ= -4414.2672 ZZXY= -4956.4038 N-N= 3.124854254900D+03 E-N=-1.045193307536D+04 KE= 1.783675511159D+03 Exact polarizability: 421.122 -91.628 284.868 38.087-114.028 441.293 Approx polarizability: 623.754-159.674 386.466 39.335-147.488 580.274 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 --- -8.8401 0.0013 0.0014 0.0016 3.4229 5.3587 Low frequencies --- 15.1911 25.8290 28.2346 Diagonal vibrational polarizability: 105.1735240 103.0508201 102.1004564 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 -- 15.1199 25.8153 28.2270 Red. masses -- 8.3811 6.2059 7.4411 Frc consts -- 0.0011 0.0024 0.0035 IR Inten -- 0.4633 0.3080 0.8960 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 0.15 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 0.05 0.01 -0.12 0.12 -0.00 0.03 0.31 11 6 0.14 -0.07 0.07 0.06 -0.10 -0.04 0.08 0.01 0.00 12 6 0.05 -0.05 0.02 -0.06 -0.04 -0.03 -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 0.18 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 0.06 -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 -0.05 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 0.08 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 0.06 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 0.14 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 0.08 -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 0.05 -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 -- 30.7165 34.1325 43.7234 Red. masses -- 5.9542 7.2743 6.1570 Frc consts -- 0.0033 0.0050 0.0069 IR Inten -- 0.3759 2.2602 0.3710 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 -0.04 -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 0.06 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 0.01 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 0.03 -0.04 0.06 0.04 -0.03 0.08 0.35 0.08 37 1 0.12 0.30 0.02 -0.04 -0.02 -0.03 -0.14 -0.28 -0.06 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 -0.03 -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 -- 60.7302 76.4951 79.6384 Red. masses -- 9.2440 6.5086 5.9887 Frc consts -- 0.0201 0.0224 0.0224 IR Inten -- 2.6822 0.3705 0.7629 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 -0.09 -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 -0.01 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 -0.01 -0.08 -0.14 -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 0.37 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 -0.03 -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 -0.07 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 0.17 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 -- 96.8537 108.6914 138.7908 Red. masses -- 5.4973 4.6646 5.9893 Frc consts -- 0.0304 0.0325 0.0680 IR Inten -- 0.5415 0.4174 5.7156 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 -0.03 -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 0.03 -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 0.11 -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 0.03 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 -0.03 -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 -0.05 -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 -0.14 -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 -0.17 -0.04 -0.02 0.00 45 1 0.17 -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 -0.43 47 1 -0.14 0.02 0.14 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 -- 148.7550 159.0985 178.3463 Red. masses -- 8.4638 7.4567 7.4090 Frc consts -- 0.1103 0.1112 0.1388 IR Inten -- 8.3804 0.0782 1.6522 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 0.19 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 0.08 -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 0.05 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 -0.09 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 -0.25 0.12 0.00 0.04 -0.12 16 17 18 A A A Frequencies -- 191.7863 207.0805 219.2541 Red. masses -- 4.7534 3.9210 1.5797 Frc consts -- 0.1030 0.0991 0.0447 IR Inten -- 2.3410 6.9791 0.0668 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 -0.05 -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 0.04 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 -0.02 -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 0.03 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 -0.01 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 0.01 0.01 0.05 0.01 -0.04 0.05 -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 -0.16 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 -0.37 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 -- 233.2279 257.9594 278.6286 Red. masses -- 3.8112 5.0282 6.7685 Frc consts -- 0.1221 0.1971 0.3096 IR Inten -- 1.6682 0.2322 0.7218 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 -0.05 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 0.03 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 0.06 -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 0.31 -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 -- 283.2970 290.9607 300.8607 Red. masses -- 6.9906 4.5194 7.1373 Frc consts -- 0.3306 0.2254 0.3806 IR Inten -- 0.4279 1.0322 6.3715 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 -0.07 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 0.07 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.01 -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 0.05 0.04 0.06 0.03 -0.02 0.05 20 6 -0.04 -0.10 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.16 -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 0.00 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 -0.09 -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 -- 320.1833 342.3142 385.1253 Red. masses -- 7.2930 8.0830 4.5149 Frc consts -- 0.4405 0.5581 0.3945 IR Inten -- 5.7735 4.4844 6.1794 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 -0.15 -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 -0.00 -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 0.20 0.16 36 1 0.04 0.10 0.08 0.02 -0.04 -0.01 0.06 0.31 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 -0.06 0.04 46 1 -0.15 -0.12 -0.11 -0.00 0.03 0.18 0.13 0.28 0.30 47 1 -0.15 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 0.18 28 29 30 A A A Frequencies -- 393.3757 406.8902 410.6625 Red. masses -- 6.4147 2.9983 7.2118 Frc consts -- 0.5848 0.2925 0.7166 IR Inten -- 0.4595 0.0039 11.1437 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 0.03 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 -0.01 0.05 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.04 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 -0.00 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 -0.13 45 1 -0.08 0.05 0.01 -0.03 0.01 -0.00 -0.06 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.02 -0.04 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 -- 423.4399 443.9476 464.4295 Red. masses -- 2.2318 5.2128 11.1826 Frc consts -- 0.2358 0.6053 1.4211 IR Inten -- 6.3743 3.7272 2.6551 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 -0.01 -0.00 -0.00 0.00 11 6 0.02 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 0.03 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 0.06 0.12 0.03 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.07 0.12 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 0.06 0.10 0.08 -0.21 -0.01 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -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 -0.05 -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 -- 469.0101 477.6255 534.3472 Red. masses -- 5.2972 3.3394 2.4582 Frc consts -- 0.6865 0.4488 0.4135 IR Inten -- 2.2507 4.2624 64.6424 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 0.04 -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 0.06 -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 0.06 -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 0.05 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.05 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 -0.05 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 -0.02 -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 0.63 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 -0.03 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.06 0.06 -0.07 39 1 -0.17 -0.45 -0.06 0.00 -0.07 0.01 -0.07 0.05 -0.07 40 1 -0.01 -0.18 -0.06 0.03 -0.03 -0.02 -0.04 0.01 -0.02 41 1 0.04 0.11 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 -0.14 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 -0.03 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 -- 542.6180 558.8838 570.3017 Red. masses -- 6.0447 1.8300 3.3201 Frc consts -- 1.0486 0.3368 0.6362 IR Inten -- 21.9595 69.3918 89.6498 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 -0.01 -0.02 0.02 2 9 0.00 -0.03 0.06 -0.02 -0.01 0.01 0.01 0.00 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 -0.08 -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 0.02 8 7 -0.03 -0.02 0.04 -0.01 -0.02 -0.01 -0.02 0.00 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 0.02 -0.04 -0.07 0.06 -0.08 -0.09 -0.00 0.05 0.04 13 6 0.04 -0.01 -0.05 0.01 -0.03 -0.08 0.05 0.06 0.02 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 0.03 0.04 18 6 -0.11 0.03 -0.01 -0.00 -0.03 -0.01 -0.03 -0.05 -0.00 19 6 0.11 -0.06 0.17 0.00 0.03 -0.01 0.09 0.18 0.02 20 6 -0.11 0.09 -0.13 0.01 -0.01 0.01 -0.02 -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 -0.06 -0.12 -0.03 24 6 -0.13 0.06 -0.04 0.01 -0.01 0.00 -0.01 -0.04 -0.00 25 6 -0.12 0.09 -0.06 0.02 0.00 0.01 0.03 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 -0.04 0.01 0.01 0.01 0.02 28 6 0.02 -0.02 0.08 0.05 0.06 0.06 -0.10 -0.16 -0.05 29 6 0.04 -0.05 0.02 -0.01 -0.03 0.02 0.05 0.04 0.02 30 6 -0.02 0.07 -0.11 -0.03 0.03 -0.03 -0.02 -0.00 -0.05 31 6 -0.05 0.08 -0.08 0.02 0.09 -0.00 -0.07 -0.05 -0.06 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 -0.07 34 1 -0.28 -0.36 -0.15 0.25 0.67 0.48 0.18 0.40 0.29 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 0.05 0.04 37 1 -0.03 0.06 -0.11 0.01 0.01 0.01 0.12 0.23 0.05 38 1 -0.19 0.11 -0.20 0.01 -0.02 0.02 0.07 0.13 0.05 39 1 -0.17 0.10 -0.18 0.01 -0.02 0.02 0.07 0.12 0.05 40 1 -0.06 0.06 -0.05 0.01 0.01 0.01 0.12 0.23 0.05 41 1 -0.07 -0.03 0.15 -0.06 -0.11 0.01 0.08 0.14 0.10 42 1 0.15 -0.16 -0.01 -0.04 -0.19 -0.04 0.26 0.26 0.12 43 1 0.03 0.06 -0.24 -0.07 -0.07 -0.12 0.10 0.15 -0.02 44 1 0.01 -0.06 -0.05 0.02 -0.14 0.03 0.00 0.04 -0.07 45 1 0.03 -0.08 -0.08 0.13 -0.17 -0.13 -0.09 0.12 0.08 46 1 -0.02 -0.06 -0.06 0.02 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 -- 571.5555 575.5758 582.7882 Red. masses -- 3.2993 7.0569 4.8770 Frc consts -- 0.6350 1.3774 0.9760 IR Inten -- 9.0831 0.1821 6.4743 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 0.09 -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 -0.04 -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 -0.06 0.00 0.07 -0.12 14 6 -0.06 -0.00 0.01 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.00 0.06 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 -0.04 -0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.11 0.20 0.04 -0.37 0.07 0.39 0.00 -0.10 -0.11 20 6 -0.04 -0.09 -0.02 -0.06 0.02 0.11 0.08 0.06 -0.01 21 6 0.02 0.05 0.01 -0.07 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 -0.15 -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 0.03 0.06 0.01 -0.04 -0.01 0.10 0.04 -0.02 -0.06 26 6 -0.00 -0.10 -0.02 0.06 0.01 -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 0.10 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 0.04 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 -0.21 -0.37 -0.30 -0.06 0.04 0.00 -0.18 -0.01 -0.07 35 1 -0.06 -0.01 0.00 -0.02 0.04 -0.09 -0.03 0.05 -0.17 36 1 -0.02 0.04 0.01 0.01 0.06 0.03 -0.16 0.20 0.10 37 1 0.14 0.30 0.05 -0.04 -0.08 0.25 -0.04 -0.19 -0.13 38 1 0.08 0.19 0.05 0.29 -0.14 -0.16 -0.15 -0.18 0.03 39 1 0.08 0.18 0.05 0.15 -0.03 -0.30 -0.09 -0.19 0.08 40 1 0.15 0.29 0.07 -0.22 0.06 0.07 0.01 -0.22 -0.08 41 1 0.00 -0.09 -0.12 0.07 0.01 -0.02 0.16 0.02 -0.05 42 1 -0.25 -0.11 -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 -0.02 0.07 0.02 -0.04 0.15 45 1 0.13 -0.13 -0.08 0.08 -0.09 -0.06 0.18 -0.19 -0.14 46 1 0.03 0.04 0.00 0.00 0.01 0.04 -0.01 -0.01 0.04 47 1 0.03 -0.05 -0.08 0.00 -0.01 0.03 -0.00 -0.01 0.05 48 1 0.05 0.06 0.01 -0.00 -0.10 -0.05 -0.01 -0.19 -0.09 43 44 45 A A A Frequencies -- 622.0625 638.5527 650.2493 Red. masses -- 4.3987 5.4201 4.8270 Frc consts -- 1.0029 1.3021 1.2025 IR Inten -- 0.2706 4.6922 13.0938 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 -0.09 -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 -0.05 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 -0.04 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 -0.07 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 -0.22 -0.24 -0.23 -0.02 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 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.03 0.05 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.02 -0.17 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4238 672.4681 694.2522 Red. masses -- 7.4211 4.2833 3.8353 Frc consts -- 1.9186 1.1412 1.0891 IR Inten -- 1.3982 25.0179 30.7220 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 -0.02 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 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.56 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 -0.01 -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 -- 696.9224 712.6083 721.5404 Red. masses -- 6.1714 5.1717 5.0568 Frc consts -- 1.7660 1.5473 1.5511 IR Inten -- 14.9962 27.3488 12.6144 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 0.33 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 -0.28 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 -0.17 -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 -- 728.8404 761.8500 766.5651 Red. masses -- 1.6006 2.7966 4.5825 Frc consts -- 0.5010 0.9564 1.5865 IR Inten -- 31.3110 37.0785 19.2748 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 -0.00 -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 0.61 0.21 -0.03 -0.18 -0.06 37 1 -0.07 -0.15 -0.03 0.18 0.36 0.08 -0.05 -0.03 -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 -0.04 -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 -0.05 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 -- 778.5891 784.7518 789.7770 Red. masses -- 5.5944 5.5863 3.7020 Frc consts -- 1.9981 2.0269 1.3605 IR Inten -- 59.4984 4.5249 11.6317 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 0.01 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 0.17 -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 0.36 47 1 0.06 -0.08 0.01 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.08 -0.15 -0.06 -0.07 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.7102 834.5573 842.6885 Red. masses -- 1.4637 1.3865 1.3475 Frc consts -- 0.5795 0.5689 0.5638 IR Inten -- 54.9822 17.3335 10.7177 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 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.00 -0.00 0.01 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 0.05 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 0.01 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 -0.02 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 -- 856.9728 870.9621 875.2088 Red. masses -- 1.6549 1.5393 3.5432 Frc consts -- 0.7161 0.6880 1.5991 IR Inten -- 37.6927 37.3086 30.9154 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 -0.04 -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 -0.01 -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 0.06 0.15 -0.14 0.23 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 -0.02 0.01 24 6 -0.06 -0.09 -0.02 -0.03 0.01 0.02 -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 0.00 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 -0.09 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 0.10 -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 -0.15 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 0.73 0.31 -0.32 -0.43 -0.19 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 0.06 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 0.01 0.01 -0.01 0.00 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 -- 878.1577 897.8018 927.9317 Red. masses -- 1.3758 4.2431 4.9435 Frc consts -- 0.6251 2.0151 2.5080 IR Inten -- 8.0019 27.0145 4.5883 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -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 0.03 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 -- 931.8912 943.4398 965.2188 Red. masses -- 1.3433 2.4453 6.6729 Frc consts -- 0.6873 1.2823 3.6628 IR Inten -- 2.2511 20.8367 16.9633 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 -0.05 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 0.19 -0.00 -0.01 0.00 42 1 -0.36 -0.51 -0.20 -0.09 -0.17 -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 -- 969.6597 979.2643 998.6522 Red. masses -- 1.3104 1.3147 2.3637 Frc consts -- 0.7259 0.7428 1.3889 IR Inten -- 0.0322 0.1278 8.5447 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 0.65 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 0.04 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 -0.10 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 -- 1013.2430 1028.8965 1036.1057 Red. masses -- 2.9020 2.1589 3.0233 Frc consts -- 1.7554 1.3465 1.9122 IR Inten -- 30.5705 36.4786 4.2664 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 0.06 -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 -0.09 0.07 -0.06 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 0.03 -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 -0.04 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 -0.01 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 0.02 -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 0.01 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 -0.13 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 -0.25 -0.18 -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 0.01 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 -0.36 -0.21 0.02 -0.03 -0.01 76 77 78 A A A Frequencies -- 1038.1594 1065.5391 1081.1328 Red. masses -- 3.7899 2.3822 2.3492 Frc consts -- 2.4066 1.5935 1.6178 IR Inten -- 67.2315 33.1568 105.7625 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 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.01 -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 0.00 -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 0.07 -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 0.01 -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 0.34 -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 0.21 36 1 -0.01 0.01 -0.02 -0.26 0.13 -0.11 0.65 -0.31 0.25 37 1 0.02 0.03 -0.22 -0.00 0.04 -0.15 0.02 -0.08 0.22 38 1 -0.19 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 -0.21 0.09 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 -0.30 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 -- 1111.7697 1122.4737 1131.5721 Red. masses -- 1.7408 2.3547 1.9924 Frc consts -- 1.2677 1.7480 1.5031 IR Inten -- 31.8807 16.7464 12.8957 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 -0.01 -0.07 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.17 -0.11 -0.02 -0.37 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 -- 1144.4637 1162.6898 1168.9865 Red. masses -- 1.4038 1.8430 1.8730 Frc consts -- 1.0833 1.4679 1.5080 IR Inten -- 19.3114 109.0185 26.8016 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 -0.06 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 -- 1183.6316 1201.1116 1211.6530 Red. masses -- 2.5425 1.2215 1.9513 Frc consts -- 2.0987 1.0382 1.6878 IR Inten -- 17.2544 15.3011 167.8610 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 -0.02 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 -- 1225.5523 1233.9731 1239.1093 Red. masses -- 1.8747 2.4139 2.3640 Frc consts -- 1.6590 2.1656 2.1385 IR Inten -- 46.7024 16.4824 13.0939 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 -0.07 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 -0.02 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 0.07 -0.07 0.60 -0.31 0.31 -0.17 0.09 -0.09 37 1 -0.00 -0.00 0.03 0.05 -0.03 -0.03 -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 -0.07 0.04 -0.04 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 0.06 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 -- 1247.1242 1264.5905 1302.9924 Red. masses -- 2.2811 1.4857 6.1230 Frc consts -- 2.0904 1.3999 6.1249 IR Inten -- 8.0968 33.6130 17.1916 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 -0.01 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 -0.16 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 0.02 -0.00 0.00 37 1 -0.22 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 0.05 -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 -- 1308.9342 1319.5477 1321.8002 Red. masses -- 3.4592 1.5439 1.4117 Frc consts -- 3.4919 1.5838 1.4532 IR Inten -- 35.5535 2.5108 19.8806 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 0.06 -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 0.09 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 -0.02 -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 0.09 0.01 35 1 0.09 0.13 0.02 0.27 0.41 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 -0.39 0.08 -0.10 0.30 38 1 -0.00 0.00 0.00 -0.22 0.11 -0.03 0.19 -0.10 0.03 39 1 0.00 -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 -0.26 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 0.27 0.06 0.03 0.04 0.03 0.04 0.06 0.05 45 1 0.00 0.01 -0.02 0.00 0.09 0.03 0.00 0.12 0.04 46 1 -0.01 -0.03 -0.00 -0.02 -0.08 -0.00 -0.01 -0.11 -0.05 47 1 -0.00 0.03 0.01 -0.03 0.10 0.03 -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 -- 1349.8802 1352.0220 1372.4001 Red. masses -- 3.0938 2.3059 1.4224 Frc consts -- 3.3215 2.4834 1.5784 IR Inten -- 11.5615 3.0866 10.2302 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 0.00 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 0.02 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 -0.02 -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 -0.01 15 6 -0.01 0.00 -0.03 -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 0.24 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 -0.01 -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 -0.04 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.00 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 -0.01 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 -0.19 -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 0.02 -0.06 0.00 0.00 -0.01 38 1 0.54 -0.28 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 -0.01 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 0.13 0.18 0.04 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 -- 1378.1362 1390.4490 1394.0647 Red. masses -- 1.8928 1.3150 3.9653 Frc consts -- 2.1181 1.4979 4.5404 IR Inten -- 6.3697 12.9748 15.2429 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 0.03 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 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.01 -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 -0.27 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 -0.10 -0.08 0.04 0.08 0.05 0.01 0.01 -0.02 45 1 0.01 -0.08 -0.03 0.03 0.08 0.02 0.02 -0.03 -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 0.06 48 1 -0.00 -0.01 0.05 0.02 0.53 0.11 0.02 0.20 0.07 103 104 105 A A A Frequencies -- 1401.1594 1405.5738 1443.6730 Red. masses -- 4.5595 8.6123 2.2018 Frc consts -- 5.2740 10.0248 2.7037 IR Inten -- 22.7647 3.9178 10.9399 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 0.02 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 0.01 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 0.09 -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 0.08 0.02 0.02 -0.17 45 1 -0.32 -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 -- 1461.1866 1461.8657 1475.5293 Red. masses -- 3.1460 1.3708 1.0563 Frc consts -- 3.9576 1.7260 1.3550 IR Inten -- 51.7296 36.2470 7.7022 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 -0.01 0.02 -0.01 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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.01 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 -0.02 0.03 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.01 -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 -0.01 17 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.03 0.04 -0.09 -0.01 0.01 -0.02 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 -0.02 -0.01 0.07 -0.00 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.13 -0.09 0.15 0.03 -0.02 0.04 -0.00 0.00 -0.00 22 6 -0.11 0.08 -0.13 -0.03 0.02 -0.03 -0.00 0.00 0.00 23 6 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.11 -0.08 0.13 0.03 -0.02 0.03 0.00 -0.00 -0.00 25 6 -0.11 0.08 -0.12 -0.03 0.02 -0.03 -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 0.02 -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 0.05 -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 -0.07 0.04 -0.05 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.01 0.10 -0.43 -0.00 0.03 -0.11 0.00 -0.00 0.01 38 1 0.26 -0.10 -0.09 0.06 -0.03 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.10 -0.41 -0.00 0.02 -0.10 0.00 -0.00 0.01 40 1 0.27 -0.11 -0.06 0.07 -0.03 -0.02 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 0.10 -0.07 0.01 -0.09 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 0.10 0.19 -0.29 -0.20 -0.36 0.60 0.01 0.01 -0.02 45 1 0.29 -0.08 -0.05 -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 0.01 0.01 0.00 0.02 -0.02 -0.00 0.54 0.24 0.07 109 110 111 A A A Frequencies -- 1478.0845 1481.4334 1494.9006 Red. masses -- 1.0956 3.0891 2.0558 Frc consts -- 1.4103 3.9944 2.7068 IR Inten -- 4.1177 8.6232 183.3693 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 0.01 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 0.04 -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 0.35 -0.14 -0.24 0.18 45 1 -0.07 0.03 0.02 -0.56 -0.10 0.08 -0.03 0.36 0.11 46 1 -0.34 -0.30 0.51 0.09 0.09 -0.10 0.03 0.01 -0.11 47 1 0.25 -0.36 -0.08 -0.07 0.10 -0.00 -0.02 0.05 0.13 48 1 -0.42 0.34 0.06 0.07 -0.09 -0.02 0.15 -0.01 0.00 112 113 114 A A A Frequencies -- 1512.5871 1529.8560 1548.1871 Red. masses -- 3.6027 3.4704 8.2555 Frc consts -- 4.8565 4.7856 11.6585 IR Inten -- 7.4577 287.2705 33.5890 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 -0.25 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 -- 1554.9402 1570.1536 1615.2065 Red. masses -- 4.1844 3.9829 7.2137 Frc consts -- 5.9609 5.7854 11.0882 IR Inten -- 82.8778 20.3970 0.3231 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 -0.49 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 -0.21 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 -- 1657.1055 1671.6019 1685.7990 Red. masses -- 7.5924 6.0936 8.2125 Frc consts -- 12.2837 10.0320 13.7512 IR Inten -- 14.0355 169.8026 5.1287 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 -0.13 -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 0.16 -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 -- 2312.8050 3060.9267 3096.8216 Red. masses -- 12.6692 1.0359 1.0606 Frc consts -- 39.9279 5.7183 5.9929 IR Inten -- 273.5103 42.4079 35.2333 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 -0.17 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3108.3046 3160.8215 3168.0010 Red. masses -- 1.0842 1.1029 1.1031 Frc consts -- 6.1718 6.4918 6.5228 IR Inten -- 7.3471 37.9116 22.3474 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 -0.05 46 1 -0.07 0.05 -0.02 0.08 -0.04 0.01 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.57 -0.36 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 0.31 127 128 129 A A A Frequencies -- 3172.6063 3201.2349 3208.4442 Red. masses -- 1.1052 1.0876 1.0884 Frc consts -- 6.5543 6.5669 6.6014 IR Inten -- 8.3441 11.6569 5.4682 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 -0.02 -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 -0.04 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 -- 3218.0831 3219.3863 3224.5264 Red. masses -- 1.0961 1.0888 1.0953 Frc consts -- 6.6878 6.6491 6.7097 IR Inten -- 20.4502 6.1714 6.4383 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 -0.11 39 1 -0.07 0.03 0.02 -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 -0.27 -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 -- 3232.7804 3249.3411 3250.9545 Red. masses -- 1.0972 1.0947 1.0909 Frc consts -- 6.7560 6.8096 6.7926 IR Inten -- 4.3348 17.6449 6.8439 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 -0.15 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 0.01 -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 -- 3254.8000 3276.4647 3635.3105 Red. masses -- 1.0997 1.0950 1.0668 Frc consts -- 6.8638 6.9257 8.3065 IR Inten -- 0.7972 3.7180 604.0092 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 -0.40 -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 -- 7466.04559******************** X 0.04835 0.98719 -0.15203 Y -0.54064 0.15385 0.82707 Z 0.83986 0.04220 0.54115 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): 0.24173 0.06969 0.06462 Zero-point vibrational energy 939889.7 (Joules/Mol) 224.63904 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.75 37.14 40.61 44.19 49.11 (Kelvin) 62.91 87.38 110.06 114.58 139.35 156.38 199.69 214.03 228.91 256.60 275.94 297.94 315.46 335.56 371.15 400.88 407.60 418.63 432.87 460.67 492.51 554.11 565.98 585.42 590.85 609.24 638.74 668.21 674.80 687.20 768.81 780.71 804.11 820.54 822.34 828.13 838.50 895.01 918.73 935.56 953.08 967.53 998.87 1002.72 1025.28 1038.14 1048.64 1096.13 1102.92 1120.22 1129.08 1136.31 1179.38 1200.74 1212.44 1232.99 1253.12 1259.23 1263.47 1291.74 1335.09 1340.78 1357.40 1388.73 1395.12 1408.94 1436.84 1457.83 1480.35 1490.73 1493.68 1533.07 1555.51 1599.59 1614.99 1628.08 1646.63 1672.85 1681.91 1702.98 1728.13 1743.30 1763.30 1775.41 1782.80 1794.33 1819.46 1874.72 1883.26 1898.53 1901.78 1942.18 1945.26 1974.58 1982.83 2000.55 2005.75 2015.96 2022.31 2077.12 2102.32 2103.30 2122.96 2126.63 2131.45 2150.83 2176.28 2201.12 2227.50 2237.21 2259.10 2323.92 2384.21 2405.06 2425.49 3327.61 4403.99 4455.64 4472.16 4547.72 4558.05 4564.67 4605.86 4616.24 4630.10 4631.98 4639.37 4651.25 4675.08 4677.40 4682.93 4714.10 5230.40 Zero-point correction= 0.357985 (Hartree/Particle) Thermal correction to Energy= 0.384473 Thermal correction to Enthalpy= 0.385417 Thermal correction to Gibbs Free Energy= 0.297989 Sum of electronic and zero-point Energies= -1794.931610 Sum of electronic and thermal Energies= -1794.905122 Sum of electronic and thermal Enthalpies= -1794.904178 Sum of electronic and thermal Free Energies= -1794.991606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.261 101.830 184.008 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.483 95.868 102.960 Vibration 1 0.593 1.986 7.190 Vibration 2 0.593 1.985 6.128 Vibration 3 0.593 1.984 5.950 Vibration 4 0.594 1.984 5.783 Vibration 5 0.594 1.983 5.573 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 3.517 Vibration 11 0.606 1.942 3.292 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 2.210 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 1.676 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 1.419 0.880 Vibration 32 0.803 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 0.889 1.174 0.578 Vibration 37 0.898 1.156 0.560 Vibration 38 0.914 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 1.069 0.480 Q Log10(Q) Ln(Q) Total Bot 0.860089-137 -137.065456 -315.604877 Total V=0 0.394558D+28 27.596111 63.542393 Vib (Bot) 0.910314-153 -153.040809 -352.389485 Vib (Bot) 1 0.137024D+02 1.136797 2.617573 Vib (Bot) 2 0.802201D+01 0.904283 2.082188 Vib (Bot) 3 0.733570D+01 0.865441 1.992753 Vib (Bot) 4 0.674019D+01 0.828672 1.908088 Vib (Bot) 5 0.606433D+01 0.782783 1.802424 Vib (Bot) 6 0.473067D+01 0.674923 1.554067 Vib (Bot) 7 0.340004D+01 0.531484 1.223786 Vib (Bot) 8 0.269367D+01 0.430345 0.990905 Vib (Bot) 9 0.258612D+01 0.412649 0.950161 Vib (Bot) 10 0.212021D+01 0.326379 0.751517 Vib (Bot) 11 0.188486D+01 0.275279 0.633854 Vib (Bot) 12 0.146553D+01 0.165993 0.382214 Vib (Bot) 13 0.136359D+01 0.134685 0.310123 Vib (Bot) 14 0.127104D+01 0.104161 0.239839 Vib (Bot) 15 0.112682D+01 0.051855 0.119401 Vib (Bot) 16 0.104288D+01 0.018233 0.041984 Vib (Bot) 17 0.960240D+00 -0.017620 -0.040572 Vib (Bot) 18 0.902447D+00 -0.044578 -0.102645 Vib (Bot) 19 0.843288D+00 -0.074024 -0.170446 Vib (Bot) 20 0.753707D+00 -0.122797 -0.282752 Vib (Bot) 21 0.690526D+00 -0.160820 -0.370301 Vib (Bot) 22 0.677471D+00 -0.169109 -0.389388 Vib (Bot) 23 0.656902D+00 -0.182499 -0.420220 Vib (Bot) 24 0.631802D+00 -0.199419 -0.459180 Vib (Bot) 25 0.587044D+00 -0.231329 -0.532656 Vib (Bot) 26 0.541644D+00 -0.266286 -0.613146 Vib (Bot) 27 0.467782D+00 -0.329956 -0.759753 Vib (Bot) 28 0.455280D+00 -0.341722 -0.786843 Vib (Bot) 29 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 30 0.430607D+00 -0.365919 -0.842559 Vib (Bot) 31 0.413581D+00 -0.383440 -0.882903 Vib (Bot) 32 0.388168D+00 -0.410980 -0.946316 Vib (Bot) 33 0.364885D+00 -0.437844 -1.008174 Vib (Bot) 34 0.359938D+00 -0.443772 -1.021824 Vib (Bot) 35 0.350874D+00 -0.454848 -1.047327 Vib (Bot) 36 0.298084D+00 -0.525661 -1.210380 Vib (Bot) 37 0.291259D+00 -0.535721 -1.233544 Vib (Bot) 38 0.278396D+00 -0.555337 -1.278710 Vib (Bot) 39 0.269786D+00 -0.568981 -1.310127 Vib (Bot) 40 0.268860D+00 -0.570473 -1.313563 Vib (Bot) 41 0.265919D+00 -0.575251 -1.324564 Vib (Bot) 42 0.260740D+00 -0.583793 -1.344232 Vib (V=0) 0.417598D+12 11.620758 26.757784 Vib (V=0) 1 0.142115D+02 1.152641 2.654054 Vib (V=0) 2 0.853757D+01 0.931334 2.144477 Vib (V=0) 3 0.785272D+01 0.895020 2.060860 Vib (V=0) 4 0.725871D+01 0.860859 1.982202 Vib (V=0) 5 0.658491D+01 0.818550 1.884780 Vib (V=0) 6 0.525702D+01 0.720740 1.659564 Vib (V=0) 7 0.393660D+01 0.595122 1.370319 Vib (V=0) 8 0.323968D+01 0.510503 1.175476 Vib (V=0) 9 0.313402D+01 0.496101 1.142315 Vib (V=0) 10 0.267837D+01 0.427871 0.985209 Vib (V=0) 11 0.245005D+01 0.389175 0.896109 Vib (V=0) 12 0.204847D+01 0.311430 0.717094 Vib (V=0) 13 0.195237D+01 0.290563 0.669045 Vib (V=0) 14 0.186585D+01 0.270877 0.623718 Vib (V=0) 15 0.173277D+01 0.238742 0.549723 Vib (V=0) 16 0.165654D+01 0.219203 0.504733 Vib (V=0) 17 0.158262D+01 0.199376 0.459080 Vib (V=0) 18 0.153170D+01 0.185175 0.426380 Vib (V=0) 19 0.148037D+01 0.170372 0.392295 Vib (V=0) 20 0.140447D+01 0.147514 0.339663 Vib (V=0) 21 0.135254D+01 0.131151 0.301985 Vib (V=0) 22 0.134200D+01 0.127753 0.294163 Vib (V=0) 23 0.132554D+01 0.122394 0.281822 Vib (V=0) 24 0.130571D+01 0.115848 0.266749 Vib (V=0) 25 0.127112D+01 0.104185 0.239896 Vib (V=0) 26 0.123714D+01 0.092420 0.212804 Vib (V=0) 27 0.118470D+01 0.073610 0.169493 Vib (V=0) 28 0.117622D+01 0.070490 0.162310 Vib (V=0) 29 0.116328D+01 0.065685 0.151245 Vib (V=0) 30 0.115987D+01 0.064408 0.148304 Vib (V=0) 31 0.114888D+01 0.060276 0.138790 Vib (V=0) 32 0.113299D+01 0.054226 0.124859 Vib (V=0) 33 0.111898D+01 0.048824 0.112421 Vib (V=0) 34 0.111608D+01 0.047696 0.109823 Vib (V=0) 35 0.111083D+01 0.045647 0.105107 Vib (V=0) 36 0.108211D+01 0.034272 0.078914 Vib (V=0) 37 0.107865D+01 0.032879 0.075707 Vib (V=0) 38 0.107228D+01 0.030308 0.069787 Vib (V=0) 39 0.106814D+01 0.028629 0.065920 Vib (V=0) 40 0.106770D+01 0.028450 0.065509 Vib (V=0) 41 0.106632D+01 0.027886 0.064209 Vib (V=0) 42 0.106390D+01 0.026902 0.061943 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263032D+08 7.420009 17.085203 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 0.000000477 0.000001766 2 9 -0.000000969 0.000000638 0.000001459 3 9 -0.000003074 0.000000133 -0.000001142 4 8 -0.000000647 -0.000000083 -0.000000489 5 7 0.000000716 -0.000000034 -0.000000129 6 7 0.000000029 -0.000000198 -0.000001148 7 7 0.000000020 0.000000227 -0.000000960 8 7 0.000000281 0.000000091 0.000000255 9 7 0.000003104 -0.000001277 -0.000002239 10 6 0.000000439 -0.000000980 -0.000000837 11 6 -0.000000397 -0.000000366 0.000000101 12 6 0.000000227 0.000000220 0.000000351 13 6 -0.000000612 0.000000193 0.000000220 14 6 -0.000000729 0.000000385 0.000000993 15 6 -0.000001406 0.000000493 0.000000825 16 6 0.000000147 0.000000311 0.000000921 17 6 0.000001318 0.000000226 0.000001385 18 6 0.000001219 -0.000000039 0.000000620 19 6 0.000002537 -0.000000907 -0.000001993 20 6 0.000001527 -0.000000281 0.000000002 21 6 0.000002311 -0.000000335 0.000000077 22 6 0.000002655 -0.000000565 -0.000000471 23 6 0.000002390 -0.000000817 -0.000001160 24 6 0.000001542 -0.000000698 -0.000001396 25 6 0.000001118 -0.000000440 -0.000000786 26 6 -0.000001257 0.000000216 0.000000179 27 6 -0.000001941 0.000000182 -0.000000455 28 6 -0.000002557 0.000000209 -0.000000387 29 6 -0.000002683 0.000000486 0.000000095 30 6 -0.000002239 0.000000641 0.000000814 31 6 -0.000001555 0.000000486 0.000000898 32 1 0.000000433 -0.000000565 -0.000001860 33 1 -0.000000096 0.000000253 0.000000549 34 1 -0.000000167 -0.000000103 -0.000000509 35 1 -0.000000679 0.000000557 0.000001467 36 1 0.000001826 0.000000230 0.000001698 37 1 0.000002597 -0.000000198 0.000000707 38 1 0.000003269 -0.000000630 -0.000000332 39 1 0.000001237 -0.000000834 -0.000001990 40 1 0.000000563 -0.000000395 -0.000000954 41 1 -0.000001800 -0.000000011 -0.000000986 42 1 -0.000003254 0.000000565 0.000000102 43 1 -0.000002274 0.000000792 0.000001309 44 1 0.000000274 0.000000249 0.000000959 45 1 0.000000701 -0.000000039 0.000000154 46 1 -0.000001432 0.000000306 0.000000232 47 1 -0.000001434 0.000000650 0.000001277 48 1 -0.000001981 0.000000576 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000440 RMS 0.000000052 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 0.00296 0.00329 0.00589 Eigenvalues --- 0.00694 0.00786 0.00906 0.01359 0.01456 Eigenvalues --- 0.01496 0.01553 0.01683 0.01722 0.01797 Eigenvalues --- 0.01812 0.01947 0.01997 0.02209 0.02264 Eigenvalues --- 0.02271 0.02347 0.02371 0.02483 0.02528 Eigenvalues --- 0.02606 0.02662 0.02793 0.02823 0.03287 Eigenvalues --- 0.03635 0.03850 0.03857 0.04211 0.04234 Eigenvalues --- 0.04376 0.04540 0.04660 0.04805 0.05099 Eigenvalues --- 0.05550 0.05691 0.06276 0.06738 0.07132 Eigenvalues --- 0.07752 0.08010 0.08084 0.08279 0.09385 Eigenvalues --- 0.10151 0.10751 0.10777 0.11216 0.11432 Eigenvalues --- 0.11496 0.11754 0.11774 0.11927 0.12211 Eigenvalues --- 0.12667 0.13291 0.14611 0.15320 0.15535 Eigenvalues --- 0.16290 0.17133 0.17238 0.17690 0.18130 Eigenvalues --- 0.18275 0.18702 0.19151 0.19323 0.19563 Eigenvalues --- 0.19632 0.20302 0.20724 0.21417 0.21846 Eigenvalues --- 0.22426 0.22698 0.23245 0.23266 0.24320 Eigenvalues --- 0.26368 0.27255 0.28166 0.28507 0.29674 Eigenvalues --- 0.30212 0.31063 0.31479 0.33433 0.34121 Eigenvalues --- 0.34413 0.34726 0.34777 0.34823 0.34943 Eigenvalues --- 0.35011 0.35148 0.35277 0.36230 0.36280 Eigenvalues --- 0.36365 0.36660 0.36728 0.36864 0.37045 Eigenvalues --- 0.37088 0.37177 0.37614 0.37876 0.38422 Eigenvalues --- 0.38540 0.40608 0.41154 0.41390 0.41584 Eigenvalues --- 0.43261 0.43950 0.44807 0.46375 0.46961 Eigenvalues --- 0.47256 0.47799 0.48079 0.48264 0.48483 Eigenvalues --- 0.48893 0.51839 0.52525 0.52586 0.53585 Eigenvalues --- 0.57018 0.60478 1.20171 Angle between quadratic step and forces= 64.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000176 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 3.29236 -0.00000 0.00000 -0.00000 -0.00000 3.29236 R2 3.23569 0.00000 0.00000 0.00000 0.00000 3.23569 R3 2.57081 -0.00000 0.00000 -0.00000 -0.00000 2.57081 R4 2.54782 0.00000 0.00000 0.00000 0.00000 2.54782 R5 2.66556 0.00000 0.00000 -0.00000 -0.00000 2.66556 R6 1.84129 -0.00000 0.00000 -0.00000 -0.00000 1.84129 R7 2.56782 -0.00000 0.00000 -0.00000 -0.00000 2.56782 R8 2.54953 -0.00000 0.00000 -0.00000 -0.00000 2.54953 R9 2.73289 -0.00000 0.00000 -0.00000 -0.00000 2.73289 R10 2.50726 -0.00000 0.00000 -0.00000 -0.00000 2.50726 R11 2.56869 0.00000 0.00000 0.00000 0.00000 2.56869 R12 2.50088 0.00000 0.00000 0.00000 0.00000 2.50088 R13 2.47053 -0.00000 0.00000 -0.00000 -0.00000 2.47053 R14 2.60593 0.00000 0.00000 0.00000 0.00000 2.60593 R15 2.20972 0.00000 0.00000 0.00000 0.00000 2.20972 R16 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 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 2.06324 -0.00000 0.00000 -0.00000 -0.00000 2.06324 R20 2.06455 -0.00000 0.00000 -0.00000 -0.00000 2.06455 R21 2.95494 0.00000 0.00000 0.00000 0.00000 2.95494 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 2.83526 -0.00000 0.00000 -0.00000 -0.00000 2.83526 R25 2.06820 -0.00000 0.00000 -0.00000 -0.00000 2.06820 R26 2.06467 -0.00000 0.00000 -0.00000 -0.00000 2.06467 R27 2.06401 -0.00000 0.00000 -0.00000 -0.00000 2.06401 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 2.76577 -0.00000 0.00000 -0.00000 -0.00000 2.76577 R32 2.69025 -0.00000 0.00000 -0.00000 -0.00000 2.69025 R33 2.65384 -0.00000 0.00000 -0.00000 -0.00000 2.65384 R34 2.65261 -0.00000 0.00000 -0.00000 -0.00000 2.65261 R35 2.61429 -0.00000 0.00000 -0.00000 -0.00000 2.61429 R36 2.05109 -0.00000 0.00000 -0.00000 -0.00000 2.05109 R37 2.65435 -0.00000 0.00000 0.00000 0.00000 2.65435 R38 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04973 R39 2.65186 -0.00000 0.00000 -0.00000 -0.00000 2.65186 R40 2.61692 -0.00000 0.00000 -0.00000 -0.00000 2.61692 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 2.63758 -0.00000 0.00000 -0.00000 -0.00000 2.63758 R44 2.63655 0.00000 0.00000 0.00000 0.00000 2.63655 R45 2.62036 -0.00000 0.00000 -0.00000 -0.00000 2.62035 R46 2.04574 -0.00000 0.00000 -0.00000 -0.00000 2.04574 R47 2.62023 0.00000 0.00000 0.00000 0.00000 2.62023 R48 2.62846 0.00000 0.00000 0.00000 0.00000 2.62846 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61754 0.00000 0.00000 0.00000 0.00000 2.61754 R51 2.04836 0.00000 0.00000 0.00000 0.00000 2.04836 A1 1.55996 0.00000 0.00000 0.00000 0.00000 1.55996 A2 1.85407 0.00000 0.00000 0.00000 0.00000 1.85407 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12340 -0.00000 0.00000 0.00000 0.00000 2.12340 A5 2.23824 -0.00000 0.00000 -0.00000 -0.00000 2.23824 A6 1.77513 0.00000 0.00000 0.00000 0.00000 1.77513 A7 1.77907 -0.00000 0.00000 -0.00000 -0.00000 1.77907 A8 1.95384 0.00000 0.00000 0.00000 0.00000 1.95384 A9 2.02278 -0.00000 0.00000 -0.00000 -0.00000 2.02278 A10 2.11363 0.00000 0.00000 0.00000 0.00000 2.11363 A11 2.14673 -0.00000 0.00000 -0.00000 -0.00000 2.14673 A12 1.93239 -0.00000 0.00000 -0.00000 -0.00000 1.93239 A13 2.13578 0.00000 0.00000 0.00000 0.00000 2.13578 A14 2.21486 -0.00000 0.00000 -0.00000 -0.00000 2.21486 A15 1.96930 -0.00000 0.00000 -0.00000 -0.00000 1.96930 A16 1.87561 0.00000 0.00000 0.00000 0.00000 1.87561 A17 1.88744 0.00000 0.00000 0.00000 0.00000 1.88744 A18 1.93370 0.00000 0.00000 0.00000 0.00000 1.93370 A19 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A20 1.89106 -0.00000 0.00000 -0.00000 -0.00000 1.89106 A21 1.91606 0.00000 0.00000 0.00000 0.00000 1.91606 A22 1.92643 -0.00000 0.00000 0.00000 0.00000 1.92643 A23 1.86507 -0.00000 0.00000 -0.00000 -0.00000 1.86507 A24 1.90176 0.00000 0.00000 0.00000 0.00000 1.90176 A25 1.92799 -0.00000 0.00000 0.00000 0.00000 1.92799 A26 1.92650 -0.00000 0.00000 -0.00000 -0.00000 1.92650 A27 1.94073 -0.00000 0.00000 -0.00000 -0.00000 1.94073 A28 1.92496 -0.00000 0.00000 0.00000 0.00000 1.92496 A29 1.87952 0.00000 0.00000 0.00000 0.00000 1.87952 A30 1.92357 0.00000 0.00000 -0.00000 -0.00000 1.92357 A31 1.90458 -0.00000 0.00000 -0.00000 -0.00000 1.90458 A32 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A33 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A34 1.93207 0.00000 0.00000 0.00000 0.00000 1.93207 A35 1.93152 0.00000 0.00000 0.00000 0.00000 1.93152 A36 1.89360 -0.00000 0.00000 -0.00000 -0.00000 1.89360 A37 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A38 1.88867 -0.00000 0.00000 -0.00000 -0.00000 1.88867 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.14164 0.00000 0.00000 0.00000 0.00000 2.14164 A41 2.15409 -0.00000 0.00000 0.00000 0.00000 2.15409 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A44 2.24935 0.00000 0.00000 0.00000 0.00000 2.24935 A45 1.99133 -0.00000 0.00000 -0.00000 -0.00000 1.99133 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20319 0.00000 0.00000 0.00000 0.00000 2.20319 A48 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A49 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 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 2.09713 0.00000 0.00000 0.00000 0.00000 2.09713 A53 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A54 2.09221 -0.00000 0.00000 0.00000 0.00000 2.09221 A55 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A56 2.09094 0.00000 0.00000 -0.00000 -0.00000 2.09094 A57 2.09634 0.00000 0.00000 -0.00000 -0.00000 2.09634 A58 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A59 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A60 2.09239 -0.00000 0.00000 -0.00000 -0.00000 2.09239 A61 2.09076 0.00000 0.00000 0.00000 0.00000 2.09076 A62 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A63 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A64 2.08073 0.00000 0.00000 0.00000 0.00000 2.08073 A65 2.09172 -0.00000 0.00000 -0.00000 -0.00000 2.09172 A66 2.10608 -0.00000 0.00000 0.00000 0.00000 2.10608 A67 2.13515 -0.00000 0.00000 -0.00000 -0.00000 2.13515 A68 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A71 2.10099 -0.00000 0.00000 -0.00000 -0.00000 2.10099 A72 2.06898 -0.00000 0.00000 0.00000 0.00000 2.06898 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13933 0.00000 0.00000 0.00000 0.00000 2.13933 A75 2.06176 -0.00000 0.00000 -0.00000 -0.00000 2.06176 A76 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A77 2.12011 0.00000 0.00000 -0.00000 -0.00000 2.12011 A78 2.07992 -0.00000 0.00000 -0.00000 -0.00000 2.07992 A79 2.12003 0.00000 0.00000 -0.00000 -0.00000 2.12003 A80 2.08323 0.00000 0.00000 0.00000 0.00000 2.08323 A81 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A82 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 A83 2.15135 -0.00000 0.00000 -0.00000 -0.00000 2.15135 A84 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 A85 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D2 3.13704 0.00000 0.00000 -0.00000 -0.00000 3.13704 D3 0.00464 -0.00000 0.00000 -0.00000 -0.00000 0.00464 D4 -3.12168 -0.00000 0.00000 0.00000 0.00000 -3.12168 D5 1.23532 0.00000 0.00000 0.00000 0.00000 1.23532 D6 -0.86136 -0.00000 0.00000 -0.00000 -0.00000 -0.86136 D7 -2.95663 0.00000 0.00000 0.00000 0.00000 -2.95663 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04142 -0.00000 0.00000 0.00000 0.00000 3.04142 D10 -0.01252 -0.00000 0.00000 -0.00000 -0.00000 -0.01252 D11 -3.13612 0.00000 0.00000 0.00000 0.00000 -3.13612 D12 -3.03443 -0.00000 0.00000 -0.00000 -0.00000 -3.03443 D13 0.12515 0.00000 0.00000 0.00000 0.00000 0.12515 D14 -1.34124 0.00000 0.00000 -0.00000 -0.00000 -1.34124 D15 2.80516 -0.00000 0.00000 -0.00000 -0.00000 2.80516 D16 0.76717 -0.00000 0.00000 -0.00000 -0.00000 0.76717 D17 1.66794 0.00000 0.00000 -0.00000 -0.00000 1.66794 D18 -0.46884 0.00000 0.00000 -0.00000 -0.00000 -0.46884 D19 -2.50683 -0.00000 0.00000 -0.00000 -0.00000 -2.50683 D20 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D21 3.12648 -0.00000 0.00000 -0.00000 -0.00000 3.12648 D22 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D23 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13336 D24 0.00857 -0.00000 0.00000 -0.00000 -0.00000 0.00857 D25 3.13116 -0.00000 0.00000 -0.00000 -0.00000 3.13116 D26 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00522 D27 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14129 D28 0.00899 0.00000 0.00000 0.00000 0.00000 0.00899 D29 -3.13968 0.00000 0.00000 -0.00000 -0.00000 -3.13968 D30 1.22756 -0.00000 0.00000 -0.00000 -0.00000 1.22756 D31 -2.94401 -0.00000 0.00000 -0.00000 -0.00000 -2.94402 D32 -0.82487 -0.00000 0.00000 -0.00000 -0.00000 -0.82487 D33 -2.95175 -0.00000 0.00000 -0.00000 -0.00000 -2.95175 D34 -0.84014 0.00000 0.00000 -0.00000 -0.00000 -0.84014 D35 1.27900 0.00000 0.00000 -0.00000 -0.00000 1.27900 D36 -0.87102 -0.00000 0.00000 -0.00000 -0.00000 -0.87102 D37 1.24060 -0.00000 0.00000 -0.00000 -0.00000 1.24060 D38 -2.92345 0.00000 0.00000 -0.00000 -0.00000 -2.92345 D39 -0.99619 0.00000 0.00000 -0.00000 -0.00000 -0.99619 D40 1.14324 -0.00000 0.00000 -0.00000 -0.00000 1.14324 D41 -3.08195 0.00000 0.00000 -0.00000 -0.00000 -3.08195 D42 -3.10144 -0.00000 0.00000 -0.00000 -0.00000 -3.10145 D43 -0.96202 -0.00000 0.00000 -0.00000 -0.00000 -0.96202 D44 1.09598 -0.00000 0.00000 -0.00000 -0.00000 1.09598 D45 1.06170 -0.00000 0.00000 -0.00000 -0.00000 1.06170 D46 -3.08206 -0.00000 0.00000 -0.00000 -0.00000 -3.08206 D47 -1.02407 -0.00000 0.00000 -0.00000 -0.00000 -1.02407 D48 0.02274 -0.00000 0.00000 -0.00000 -0.00000 0.02274 D49 -3.09498 -0.00000 0.00000 -0.00000 -0.00000 -3.09498 D50 2.10630 -0.00000 0.00000 -0.00000 -0.00000 2.10630 D51 -1.01142 -0.00000 0.00000 -0.00000 -0.00000 -1.01142 D52 -2.07248 0.00000 0.00000 0.00000 0.00000 -2.07247 D53 1.09299 0.00000 0.00000 0.00000 0.00000 1.09299 D54 1.02193 -0.00000 0.00000 -0.00000 -0.00000 1.02193 D55 3.11827 -0.00000 0.00000 -0.00000 -0.00000 3.11827 D56 -1.07094 -0.00000 0.00000 -0.00000 -0.00000 -1.07094 D57 -1.11830 0.00000 0.00000 -0.00000 -0.00000 -1.11830 D58 0.97804 0.00000 0.00000 -0.00000 -0.00000 0.97804 D59 3.07202 0.00000 0.00000 -0.00000 -0.00000 3.07201 D60 3.09270 -0.00000 0.00000 -0.00000 -0.00000 3.09270 D61 -1.09415 0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99983 -0.00000 0.00000 -0.00000 -0.00000 0.99983 D63 2.28027 0.00000 0.00000 0.00000 0.00000 2.28027 D64 -0.86666 0.00000 0.00000 0.00000 0.00000 -0.86666 D65 -1.85345 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-0.00000 0.00271 D84 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 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 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00859 0.00000 0.00000 -0.00000 -0.00000 0.00859 D89 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D90 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D91 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D92 -3.13629 -0.00000 0.00000 -0.00000 -0.00000 -3.13629 D93 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D94 0.00250 0.00000 0.00000 0.00000 0.00000 0.00250 D95 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D96 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D97 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D98 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13958 0.00000 0.00000 -0.00000 -0.00000 3.13958 D100 0.00414 -0.00000 0.00000 -0.00000 -0.00000 0.00414 D101 -3.12481 0.00000 0.00000 -0.00000 -0.00000 -3.12481 D102 0.01458 0.00000 0.00000 0.00000 0.00000 0.01458 D103 -0.00585 0.00000 0.00000 0.00000 0.00000 -0.00585 D104 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D105 0.00864 0.00000 0.00000 0.00000 0.00000 0.00864 D106 3.12432 -0.00000 0.00000 0.00000 0.00000 3.12432 D107 -3.10992 0.00000 0.00000 0.00000 0.00000 -3.10992 D108 0.00576 -0.00000 0.00000 -0.00000 -0.00000 0.00576 D109 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D110 0.00125 0.00000 0.00000 0.00000 0.00000 0.00125 D111 0.00265 -0.00000 0.00000 -0.00000 -0.00000 0.00265 D112 -3.13813 0.00000 0.00000 -0.00000 -0.00000 -3.13813 D113 -3.13697 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D114 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D115 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00381 D116 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D117 -0.00397 0.00000 0.00000 0.00000 0.00000 -0.00397 D118 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D119 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D120 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D121 3.11516 -0.00000 0.00000 -0.00000 -0.00000 3.11516 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 -3.13745 0.00000 0.00000 0.00000 0.00000 -3.13745 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.229231D-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) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3604 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3482 -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) 1.3492 -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) 1.3073 -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) 1.3957 -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) 89.3794 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2306 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7402 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6617 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2414 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7075 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9333 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9471 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.8968 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1022 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9983 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7176 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3711 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9021 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8324 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4643 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1422 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.793 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1278 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3497 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7824 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3762 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8605 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9626 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4654 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3806 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1956 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2921 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6888 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2126 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1245 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2377 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3339 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.6997 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6681 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.495 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3525 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2126 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8722 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7067 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4204 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7041 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4105 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8785 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0949 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6699 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2337 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2153 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.145 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6397 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9644 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1566 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8758 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.875 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3222 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8021 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1115 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1884 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.885 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7915 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3234 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9355 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.217 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8465 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6698 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3348 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9821 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8774 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7444 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3781 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5439 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8813 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5747 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1304 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3957 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4734 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1707 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4686 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.36 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9952 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7256 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2634 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9883 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0061 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0183 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7389 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.266 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8593 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.7785 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.3522 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.4022 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5856 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2606 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7171 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6862 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8601 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1708 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.8475 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.7239 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.9557 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.5659 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.8628 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.631 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2934 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1338 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1132 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5285 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4909 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.402 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2988 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9828 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5151 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8907 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.3338 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.6797 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.2618 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.123 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1365 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2814 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9056 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0809 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5012 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0773 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5029 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5828 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6997 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.1195 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.7948 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8307 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5891 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6748 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.3031 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3291 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.6818 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9504 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7441 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.6237 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5524 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6636 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3605 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0737 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0375 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0135 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1986 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6902 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2858 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.65 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6561 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.1948 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4992 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.074 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2321 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4946 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9425 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5364 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0264 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2019 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8021 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2574 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7386 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7628 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.8857 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2332 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1183 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8406 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1909 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1555 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8052 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1566 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8519 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.203 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4923 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8921 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0007 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1952 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6962 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9684 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1434 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0771 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9653 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0026 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6502 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8849 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2374 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0385 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8353 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3354 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5385 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4948 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.0101 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1851 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3302 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.975 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0714 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.152 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8016 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7351 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0131 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2183 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9666 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2274 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4815 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9728 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.264 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4855 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0474 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2296 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7625 -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 0.439466D+01 0.111701D+02 0.372594D+02 x -0.429405D+01 -0.109144D+02 -0.364064D+02 y 0.342295D+00 0.870028D+00 0.290210D+01 z -0.870058D+00 -0.221147D+01 -0.737666D+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 0.382427D+03 0.566699D+02 0.630537D+02 aniso 0.300444D+03 0.445211D+02 0.495364D+02 xx 0.421122D+03 0.624038D+02 0.694336D+02 yx -0.916279D+02 -0.135779D+02 -0.151074D+02 yy 0.284868D+03 0.422130D+02 0.469683D+02 zx 0.380873D+02 0.564396D+01 0.627975D+01 zy -0.114028D+03 -0.168972D+02 -0.188006D+02 zz 0.441293D+03 0.653928D+02 0.727593D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.56840505 -15.90453861 4.01474279 9 -4.90361437 -20.80963519 3.79823709 9 2.13998802 -17.82663231 -3.03570592 8 -6.80581168 -16.44802108 -2.63701133 7 -7.37287727 -22.08938368 -2.19553564 7 -7.55036956 -21.86228572 -4.74712816 7 -5.17305103 -25.28610612 -3.68128652 7 -11.35538245 -14.64082898 -0.50834739 7 -20.49740080 -9.65861550 -10.48892839 6 -6.20490636 -23.82868961 -5.52773328 6 -5.94374180 -24.11755512 -1.60886559 6 -8.38358582 -20.18827342 -0.51240137 6 -6.68908810 -17.80135267 -0.34352993 6 -7.62591623 -16.11512738 1.89492806 6 -6.08677995 -13.67921166 2.08226099 6 -10.37931232 -15.51290987 1.58695636 6 -14.89523786 -14.82270340 2.04365882 6 -13.92243772 -14.24562995 -0.29641739 6 -19.37956098 -10.44129772 -8.75090597 6 -15.34157790 -13.27457550 -2.46265138 6 -17.99153356 -13.13722588 -2.42106598 6 -19.32262850 -12.20905562 -4.47074591 6 -18.01909753 -11.39405274 -6.63457636 6 -15.37145078 -11.52752425 -6.70158941 6 -14.06008702 -12.45749715 -4.63670542 6 -3.94319143 -18.54499510 0.04583239 6 -2.09468785 -17.82418440 -1.69207382 6 0.39583622 -18.55183551 -1.32591246 6 1.15721998 -19.99405244 0.72491626 6 -0.66819400 -20.73484182 2.46500347 6 -3.15444019 -20.00471748 2.09484669 1 -5.97826275 -24.22925893 -7.51900486 1 -5.55844981 -24.66305134 0.32329383 1 -8.48944283 -15.70631684 -2.71179838 1 -7.39194931 -17.20036334 3.63991355 1 -16.81670943 -14.64741169 2.71151845 1 -19.03099930 -13.78159469 -0.77447147 1 -21.36959158 -12.11599393 -4.41915817 1 -14.36180675 -10.89785319 -8.37090935 1 -12.01331134 -12.55010918 -4.68562692 1 -2.61583977 -16.70237237 -3.32148613 1 3.12255623 -20.52615543 0.94497303 1 -0.18908102 -21.87656087 4.09678534 1 -8.60723471 -21.06056538 1.34395341 1 -10.25120428 -19.64450643 -1.20428318 1 -6.21860591 -12.61000086 0.32093200 1 -6.78232558 -12.49330347 3.62173664 1 -4.09650028 -14.10009783 2.44017114 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.439466D+01 0.111701D+02 0.372594D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.439466D+01 0.111701D+02 0.372594D+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 0.382427D+03 0.566699D+02 0.630537D+02 aniso 0.300444D+03 0.445211D+02 0.495364D+02 xx 0.436509D+03 0.646840D+02 0.719707D+02 yx -0.794994D+02 -0.117806D+02 -0.131077D+02 yy 0.257487D+03 0.381557D+02 0.424539D+02 zx 0.524111D+02 0.776652D+01 0.864142D+01 zy -0.961450D+02 -0.142472D+02 -0.158522D+02 zz 0.453285D+03 0.671699D+02 0.747366D+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,-2.8916321183,8.11665211 26,6.7335762651\F,-1.7912291577,10.947922426,2.9952575875\F,2.39887663 46,9.3324942974,-0.0537034166\O,1.1851829916,8.3223539415,4.4732410021 \N,1.0856333419,11.2916495422,4.9527178347\N,2.3782604221,11.060946906 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